Supporting Information Solution-phase dimerization of an oblong shape-persistent macrocycle Meng Chu, Ashley N. Scioneaux, and C. Scott Hartley Cartesian coordinates for computational geometries Table of Contents ================= To locate a set of coordinates, search for the following headings. "Long axis" refers to displacement analogous to dl, "short axis" refers to displacement analogous to ds, and "theta" is, of course, rotation by theta. Geometries of single molecules have been optimized at the B3LYP/6-31G(d) level. As discussed in the main text, the geometries of all dimers are based on these B3LYP monomer structures, but are not themselves further optimized. * Tp(mP)2 * Tp(mP)2Tp * TpmP2Tp dimer 3.2 long axis 0.0 * TpmP2Tp dimer 3.2 long axis 0.5 * TpmP2Tp dimer 3.2 long axis 1.0 * TpmP2Tp dimer 3.2 long axis 1.5 * TpmP2Tp dimer 3.2 long axis 2.0 * TpmP2Tp dimer 3.2 long axis 2.5 * TpmP2Tp dimer 3.2 long axis 3.0 * TpmP2Tp dimer 3.2 long axis 3.5 * TpmP2Tp dimer 3.2 long axis 4.0 * TpmP2Tp dimer 3.2 long axis 4.5 * TpmP2Tp dimer 3.2 long axis 5.0 * TpmP2Tp dimer 3.2 long axis 5.5 * TpmP2Tp dimer 3.2 long axis 6.0 * TpmP2Tp dimer 3.3 long axis 0.0 * TpmP2Tp dimer 3.3 long axis 0.5 * TpmP2Tp dimer 3.3 long axis 1.0 * TpmP2Tp dimer 3.3 long axis 1.5 * TpmP2Tp dimer 3.3 long axis 2.0 * TpmP2Tp dimer 3.3 long axis 2.5 * TpmP2Tp dimer 3.3 long axis 3.0 * TpmP2Tp dimer 3.3 long axis 3.5 * TpmP2Tp dimer 3.3 long axis 4.0 * TpmP2Tp dimer 3.3 long axis 4.5 * TpmP2Tp dimer 3.3 long axis 5.0 * TpmP2Tp dimer 3.3 long axis 5.5 * TpmP2Tp dimer 3.3 long axis 6.0 * TpmP2Tp dimer 3.4 long axis 0.0 * TpmP2Tp dimer 3.4 long axis 0.5 * TpmP2Tp dimer 3.4 long axis 1.0 * TpmP2Tp dimer 3.4 long axis 1.5 * TpmP2Tp dimer 3.4 long axis 2.0 * TpmP2Tp dimer 3.4 long axis 2.5 * TpmP2Tp dimer 3.4 long axis 3.0 * TpmP2Tp dimer 3.4 long axis 3.5 * TpmP2Tp dimer 3.4 long axis 4.0 * TpmP2Tp dimer 3.4 long axis 4.5 * TpmP2Tp dimer 3.4 long axis 5.0 * TpmP2Tp dimer 3.4 long axis 5.5 * TpmP2Tp dimer 3.4 long axis 6.0 * TpmP2Tp dimer 3.5 long axis 00 * TpmP2Tp dimer 3.5 long axis 05 * TpmP2Tp dimer 3.5 long axis 10 * TpmP2Tp dimer 3.5 long axis 15 * TpmP2Tp dimer 3.5 long axis 20 * TpmP2Tp dimer 3.5 long axis 25 * TpmP2Tp dimer 3.5 long axis 30 * TpmP2Tp dimer 3.5 long axis 35 * TpmP2Tp dimer 3.5 long axis 40 * TpmP2Tp dimer 3.5 long axis 45 * TpmP2Tp dimer 3.5 long axis 50 * TpmP2Tp dimer 3.5 long axis 55 * TpmP2Tp dimer 3.5 long axis 60 * TpmP2Tp dimer 3.5 short axis 05 * TpmP2Tp dimer 3.5 short axis 10 * TpmP2Tp dimer 3.5 short axis 15 * TpmP2Tp dimer 3.5 short axis 20 * TpmP2Tp dimer 3.5 short axis 25 * TpmP2Tp dimer 3.5 short axis 30 * TpmP2Tp dimer 3.5 short axis 35 * TpmP2Tp dimer 3.5 short axis 40 * TpmP2Tp dimer 3.5 short axis 45 * TpmP2Tp dimer 3.5 short axis 50 * TpmP2Tp dimer 3.5 short axis 55 * TpmP2Tp dimer 3.5 short axis 60 * TpmP2Tp dimer 3.5 theta 05 * TpmP2Tp dimer 3.5 theta 10 * TpmP2Tp dimer 3.5 theta 15 * TpmP2Tp dimer 3.5 theta 20 * TpmP2Tp dimer 3.5 theta 25 * TpmP2Tp dimer 3.5 theta 30 * TpmP2Tp dimer 3.5 theta 35 * TpmP2Tp dimer 3.5 theta 40 * TpmP2Tp dimer 3.5 theta 45 * TpmP2Tp dimer 3.5 theta 50 * TpmP2Tp dimer 3.5 theta 55 * TpmP2Tp dimer 3.5 theta 60 * TpmP2Tp dimer 3.5 theta 65 * TpmP2Tp dimer 3.5 theta 70 * TpmP2Tp dimer 3.5 theta 75 * TpmP2Tp dimer 3.5 theta 80 * TpmP2Tp dimer 3.5 theta 85 * TpmP2Tp dimer 3.5 theta 90 * TpmP2Tp dimer 3.6 long axis 0.0 * TpmP2Tp dimer 3.6 long axis 0.5 * TpmP2Tp dimer 3.6 long axis 1.0 * TpmP2Tp dimer 3.6 long axis 1.5 * TpmP2Tp dimer 3.6 long axis 2.0 * TpmP2Tp dimer 3.6 long axis 2.5 * TpmP2Tp dimer 3.6 long axis 3.0 * TpmP2Tp dimer 3.6 long axis 3.5 * TpmP2Tp dimer 3.6 long axis 4.0 * TpmP2Tp dimer 3.6 long axis 4.5 * TpmP2Tp dimer 3.6 long axis 5.0 * TpmP2Tp dimer 3.6 long axis 5.5 * TpmP2Tp dimer 3.6 long axis 6.0 * TpmP2Tp dimer 3.7 long axis 0.0 * TpmP2Tp dimer 3.7 long axis 0.5 * TpmP2Tp dimer 3.7 long axis 1.0 * TpmP2Tp dimer 3.7 long axis 1.5 * TpmP2Tp dimer 3.7 long axis 2.0 * TpmP2Tp dimer 3.7 long axis 2.5 * TpmP2Tp dimer 3.7 long axis 3.0 * TpmP2Tp dimer 3.7 long axis 3.5 * TpmP2Tp dimer 3.7 long axis 4.0 * TpmP2Tp dimer 3.7 long axis 4.5 * TpmP2Tp dimer 3.7 long axis 5.0 * TpmP2Tp dimer 3.7 long axis 5.5 * TpmP2Tp dimer 3.7 long axis 6.0 * TpmP2Tp dimer 3.8 long axis 0.0 * TpmP2Tp dimer 3.8 long axis 0.5 * TpmP2Tp dimer 3.8 long axis 1.0 * TpmP2Tp dimer 3.8 long axis 1.5 * TpmP2Tp dimer 3.8 long axis 2.0 * TpmP2Tp dimer 3.8 long axis 2.5 * TpmP2Tp dimer 3.8 long axis 3.0 * TpmP2Tp dimer 3.8 long axis 3.5 * TpmP2Tp dimer 3.8 long axis 4.0 * TpmP2Tp dimer 3.8 long axis 4.5 * TpmP2Tp dimer 3.8 long axis 5.0 * TpmP2Tp dimer 3.8 long axis 5.5 * TpmP2Tp dimer 3.8 long axis 6.0 * TpmP2Tp dimer 3.9 long axis 0.0 * TpmP2Tp dimer 3.9 long axis 0.5 * TpmP2Tp dimer 3.9 long axis 1.0 * TpmP2Tp dimer 3.9 long axis 1.5 * TpmP2Tp dimer 3.9 long axis 2.0 * TpmP2Tp dimer 3.9 long axis 2.5 * TpmP2Tp dimer 3.9 long axis 3.0 * TpmP2Tp dimer 3.9 long axis 3.5 * TpmP2Tp dimer 3.9 long axis 4.0 * TpmP2Tp dimer 3.9 long axis 4.5 * TpmP2Tp dimer 3.9 long axis 5.0 * TpmP2Tp dimer 3.9 long axis 5.5 * TpmP2Tp dimer 3.9 long axis 6.0 * TpmP2Tp dimer 4.0 long axis 0.0 * TpmP2Tp dimer 4.0 long axis 0.5 * TpmP2Tp dimer 4.0 long axis 1.0 * TpmP2Tp dimer 4.0 long axis 1.5 * TpmP2Tp dimer 4.0 long axis 2.0 * TpmP2Tp dimer 4.0 long axis 2.5 * TpmP2Tp dimer 4.0 long axis 3.0 * TpmP2Tp dimer 4.0 long axis 3.5 * TpmP2Tp dimer 4.0 long axis 4.0 * TpmP2Tp dimer 4.0 long axis 4.5 * TpmP2Tp dimer 4.0 long axis 5.0 * TpmP2Tp dimer 4.0 long axis 5.5 * TpmP2Tp dimer 4.0 long axis 6.0 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta 0 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 1.0 theta 0 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 1.5 theta 0 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 2.0 theta 0 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 2.5 theta 0 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 3.0 theta 0 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 3.5 theta 0 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 4.0 theta 0 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 4.5 theta 0 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 5.0 theta 0 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta -15 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta -30 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta -45 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta -60 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta -75 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta 15 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta 30 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta 45 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta 60 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta 75 * TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta 90 * TpmP2Tp trimer 3.6 long axis 0.00 * TpmP2Tp trimer 3.6 long axis 1.00 * TpmP2Tp trimer 3.6 long axis 2.00 * TpmP2Tp trimer 3.6 long axis 3.00 * TpmP2Tp trimer 3.6 long axis 4.00 * TpmP2Tp trimer 3.6 long axis 5.00 * Compound 6 * Compound 6 dimer 3.5 long axis 0.0 * Compound 6 dimer 3.5 long axis 0.5 * Compound 6 dimer 3.5 long axis 1.0 * Compound 6 dimer 3.5 long axis 1.5 * Compound 6 dimer 3.5 long axis 2.0 * Compound 6 dimer 3.5 long axis 2.5 * Compound 6 dimer 3.5 long axis 3.0 * Compound 6 dimer 3.5 long axis 3.5 * Compound 6 dimer 3.5 long axis 4.0 * Compound 6 dimer 3.5 long axis 4.5 * Compound 6 dimer 3.5 long axis 5.0 * Compound 6 dimer 3.5 long axis 5.5 * Compound 6 dimer 3.5 long axis 6.0 * Compound 7 * Compound 7 dimer 3.5 long axis 0.0 * Compound 7 dimer 3.5 long axis 0.5 * Compound 7 dimer 3.5 long axis 1.0 * Compound 7 dimer 3.5 long axis 1.5 * Compound 7 dimer 3.5 long axis 2.0 * Compound 7 dimer 3.5 long axis 2.5 * Compound 7 dimer 3.5 long axis 3.0 * Compound 7 dimer 3.5 long axis 3.5 * Compound 7 dimer 3.5 long axis 4.0 * Compound 7 dimer 3.5 long axis 4.5 * Compound 7 dimer 3.5 long axis 5.0 * Compound 7 dimer 3.5 long axis 5.5 * Compound 7 dimer 3.5 long axis 6.0 * Compound 8 * Compound 8 dimer 3.5 long axis 0.0 * Compound 8 dimer 3.5 long axis 0.5 * Compound 8 dimer 3.5 long axis 1.0 * Compound 8 dimer 3.5 long axis 1.5 * Compound 8 dimer 3.5 long axis 2.0 * Compound 8 dimer 3.5 long axis 2.5 * Compound 8 dimer 3.5 long axis 3.0 * Compound 8 dimer 3.5 long axis 3.5 * Compound 8 dimer 3.5 long axis 4.0 * Compound 8 dimer 3.5 long axis 4.5 * Compound 8 dimer 3.5 long axis 5.0 * Compound 8 dimer 3.5 long axis 5.5 * Compound 8 dimer 3.5 long axis 6.0 Tp(mP)2 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.483442 -2.481051 -0.065031 2 6 0 0.575604 -1.403319 -0.022863 3 6 0 0.716036 1.351274 0.072737 4 6 0 1.848428 -0.800774 -0.001371 5 6 0 -0.613218 -0.677505 0.001228 6 6 0 -0.540524 0.749930 0.055011 7 6 0 1.921085 0.622486 0.045676 8 1 0 0.734485 2.432907 0.113685 9 6 0 3.075028 -1.592679 -0.028951 10 6 0 5.453208 -3.127003 -0.084329 11 6 0 3.038733 -3.009697 -0.073050 12 6 0 4.333364 -0.945890 -0.011749 13 6 0 5.502765 -1.747014 -0.040724 14 6 0 4.185996 -3.777178 -0.100752 15 1 0 2.084562 -3.515900 -0.084987 16 1 0 6.473143 -1.272512 -0.028123 17 6 0 4.407990 0.513234 0.036152 18 6 0 4.551441 3.344169 0.135027 19 6 0 5.653239 1.190783 0.054982 20 6 0 3.222311 1.284983 0.066230 21 6 0 3.331566 2.698125 0.115839 22 6 0 5.745421 2.568417 0.102865 23 1 0 6.569776 0.619538 0.031615 24 1 0 2.434141 3.298909 0.140555 25 6 0 -1.864306 -1.350849 -0.039547 26 6 0 -2.928772 -1.937359 -0.085731 27 6 0 -1.717960 1.545295 0.099246 28 6 0 -2.723413 2.228294 0.147612 29 6 0 -3.912743 3.010972 0.211393 30 6 0 -6.247443 4.557529 0.334610 31 6 0 -3.872477 4.382429 -0.121126 32 6 0 -5.122659 2.421615 0.605180 33 6 0 -6.293613 3.197533 0.667443 34 6 0 -5.039028 5.147547 -0.058846 35 1 0 -2.927947 4.816097 -0.423910 36 1 0 -5.153437 1.370832 0.868622 37 1 0 -7.141378 5.169587 0.377173 38 6 0 -4.189358 -2.599112 -0.149571 39 6 0 -6.676736 -3.905782 -0.277777 40 6 0 -5.355753 -1.865669 -0.444342 41 6 0 -4.279539 -3.980221 0.077004 42 6 0 -5.518140 -4.630469 0.013455 43 6 0 -6.592423 -2.516958 -0.507923 44 1 0 -5.292764 -0.799468 -0.628033 45 1 0 -3.393606 -4.561974 0.305978 46 1 0 -7.645665 -4.385185 -0.332951 47 6 0 -7.778117 -1.775481 -0.809936 48 6 0 -7.527829 2.597979 1.073315 49 8 0 4.227210 -5.136158 -0.143178 50 8 0 6.532555 -3.954055 -0.113621 51 8 0 4.731838 4.692071 0.183248 52 8 0 6.903803 3.280955 0.123594 53 6 0 8.142108 2.575300 0.095268 54 1 0 8.201193 1.962287 -0.815983 55 1 0 8.206137 1.899715 0.960788 56 6 0 3.581067 5.532840 0.223610 57 1 0 2.962183 5.361102 -0.669205 58 1 0 2.972604 5.290127 1.106956 59 6 0 9.255819 3.607633 0.128535 60 1 0 9.186993 4.275617 -0.735524 61 1 0 10.231468 3.109973 0.108254 62 1 0 9.191937 4.213070 1.037871 63 6 0 4.068720 6.970327 0.278109 64 1 0 3.215362 7.656379 0.310852 65 1 0 4.671972 7.205820 -0.604088 66 1 0 4.682513 7.134767 1.169060 67 6 0 7.836650 -3.378656 -0.098622 68 1 0 7.966012 -2.771741 0.809455 69 1 0 7.961942 -2.716142 -0.967570 70 6 0 8.838631 -4.519616 -0.136587 71 1 0 8.709310 -5.173942 0.730965 72 1 0 9.860219 -4.124338 -0.126633 73 1 0 8.705185 -5.118610 -1.042634 74 6 0 2.995640 -5.855616 -0.161934 75 1 0 2.403913 -5.558642 -1.039939 76 1 0 2.409535 -5.614471 0.736725 77 6 0 3.333076 -7.335700 -0.209480 78 1 0 2.413451 -7.930555 -0.225205 79 1 0 3.920611 -7.624877 0.667351 80 1 0 3.914879 -7.569190 -1.106494 81 8 0 -5.487361 -5.973025 0.251188 82 8 0 -5.108336 6.475742 -0.360362 83 6 0 -3.921338 7.151664 -0.775269 84 1 0 -3.517580 6.674466 -1.679631 85 1 0 -3.157939 7.081625 0.012861 86 6 0 -4.291667 8.599688 -1.044796 87 1 0 -5.050321 8.663385 -1.831005 88 1 0 -3.407741 9.160189 -1.367705 89 1 0 -4.691131 9.070076 -0.140939 90 6 0 -6.710413 -6.708901 0.207923 91 1 0 -7.414947 -6.304295 0.948457 92 1 0 -7.170452 -6.608872 -0.785489 93 6 0 -6.380379 -8.160305 0.509403 94 1 0 -7.292869 -8.765718 0.486971 95 1 0 -5.924710 -8.254280 1.500039 96 1 0 -5.680405 -8.558489 -0.231778 97 6 0 -8.778781 -1.145912 -1.065995 98 1 0 -9.650122 -0.576354 -1.296005 99 6 0 -8.566561 2.083379 1.418361 100 1 0 -9.476018 1.621340 1.728021 --------------------------------------------------------------------- Tp(mP)2Tp --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.076635 6.267136 0.000008 2 6 0 0.013698 6.062337 0.000002 3 6 0 -2.675421 5.447411 -0.000015 4 6 0 -0.912392 7.123054 0.000009 5 6 0 -0.360283 4.719908 -0.000012 6 6 0 -1.755066 4.400810 -0.000019 7 6 0 -2.302334 6.805278 -0.000003 8 1 0 -3.721922 5.170309 -0.000021 9 6 0 -0.483846 8.519091 0.000028 10 6 0 0.346230 11.225354 0.000068 11 6 0 0.890157 8.870071 0.000045 12 6 0 -1.448922 9.553809 0.000032 13 6 0 -0.995816 10.897231 0.000052 14 6 0 1.316908 10.183060 0.000065 15 1 0 1.636934 8.089604 0.000043 16 1 0 -1.716658 11.701798 0.000056 17 6 0 -2.874086 9.228167 0.000015 18 6 0 -5.638759 8.594997 -0.000021 19 6 0 -3.865352 10.241804 0.000014 20 6 0 -3.294393 7.877013 -0.000003 21 6 0 -4.684683 7.597185 -0.000021 22 6 0 -5.216844 9.955182 -0.000003 23 1 0 -3.564863 11.279407 0.000027 24 1 0 -5.018685 6.569880 -0.000036 25 6 0 0.635446 3.705375 -0.000020 26 6 0 1.508555 2.858276 -0.000027 27 6 0 -2.208231 3.053500 -0.000029 28 6 0 -2.614165 1.906467 -0.000035 29 6 0 -3.040972 0.546630 -0.000042 30 6 0 -3.861055 -2.135561 -0.000053 31 6 0 -4.416507 0.227323 -0.000058 32 6 0 -2.087735 -0.479382 -0.000031 33 6 0 -2.492602 -1.826953 -0.000037 34 6 0 -4.816790 -1.111220 -0.000063 35 1 0 -5.138727 1.033656 -0.000066 36 1 0 -1.033613 -0.234801 -0.000018 37 1 0 -4.197351 -3.166353 -0.000058 38 6 0 2.492602 1.826953 -0.000037 39 6 0 4.416507 -0.227323 -0.000058 40 6 0 2.087735 0.479382 -0.000031 41 6 0 3.861055 2.135561 -0.000053 42 6 0 4.816790 1.111220 -0.000063 43 6 0 3.040972 -0.546630 -0.000042 44 1 0 1.033613 0.234801 -0.000018 45 1 0 4.197351 3.166353 -0.000058 46 1 0 5.138727 -1.033656 -0.000066 47 6 0 2.614165 -1.906467 -0.000035 48 6 0 2.208231 -3.053500 -0.000029 49 6 0 -1.508555 -2.858276 -0.000027 50 6 0 -0.635446 -3.705375 -0.000020 51 6 0 1.755066 -4.400810 -0.000019 52 6 0 0.912392 -7.123054 0.000009 53 6 0 0.360283 -4.719908 -0.000012 54 6 0 2.675421 -5.447411 -0.000015 55 6 0 2.302334 -6.805278 -0.000003 56 6 0 -0.013698 -6.062337 0.000002 57 1 0 3.721922 -5.170309 -0.000021 58 1 0 -1.076635 -6.267136 0.000008 59 6 0 3.294393 -7.877013 -0.000003 60 6 0 5.216844 -9.955182 -0.000003 61 6 0 2.874086 -9.228167 0.000015 62 6 0 4.684683 -7.597185 -0.000021 63 6 0 5.638759 -8.594997 -0.000021 64 6 0 3.865352 -10.241804 0.000014 65 1 0 5.018685 -6.569880 -0.000036 66 1 0 3.564863 -11.279407 0.000027 67 6 0 0.483846 -8.519091 0.000028 68 6 0 -0.346230 -11.225354 0.000068 69 6 0 -0.890157 -8.870071 0.000045 70 6 0 1.448922 -9.553809 0.000032 71 6 0 0.995816 -10.897231 0.000052 72 6 0 -1.316908 -10.183060 0.000065 73 1 0 -1.636934 -8.089604 0.000043 74 1 0 1.716658 -11.701798 0.000056 75 8 0 6.218207 -10.875922 -0.000004 76 8 0 6.985814 -8.401138 -0.000038 77 6 0 7.481898 -7.064569 -0.000059 78 1 0 7.115266 -6.530526 0.888722 79 1 0 7.115245 -6.530546 -0.888843 80 6 0 8.998889 -7.141699 -0.000075 81 1 0 9.357132 -7.672721 -0.887374 82 1 0 9.357153 -7.672701 0.887227 83 1 0 9.427177 -6.133453 -0.000091 84 6 0 5.875619 -12.259574 0.000013 85 1 0 5.271995 -12.494390 -0.888903 86 1 0 5.272014 -12.494372 0.888947 87 6 0 7.172621 -13.050170 0.000008 88 1 0 6.958953 -14.124568 0.000021 89 1 0 7.767626 -12.812857 0.887247 90 1 0 7.767607 -12.812876 -0.887249 91 8 0 -2.614165 -10.592648 0.000082 92 8 0 -0.848736 -12.489404 0.000089 93 6 0 -3.641558 -9.603155 0.000080 94 1 0 -3.542622 -8.963184 -0.888677 95 1 0 -3.542604 -8.963162 0.888820 96 6 0 0.060184 -13.587364 0.000092 97 1 0 0.705934 -13.537065 0.889021 98 1 0 0.705918 -13.537084 -0.888849 99 6 0 -0.765432 -14.862370 0.000113 100 1 0 -0.106842 -15.737734 0.000117 101 1 0 -1.404498 -14.906627 -0.887108 102 1 0 -1.404483 -14.906608 0.887347 103 6 0 -4.974886 -10.330506 0.000102 104 1 0 -5.067593 -10.964278 -0.887256 105 1 0 -5.797568 -9.607308 0.000102 106 1 0 -5.067576 -10.964257 0.887477 107 8 0 2.614165 10.592648 0.000082 108 8 0 0.848736 12.489404 0.000089 109 8 0 -6.985814 8.401138 -0.000038 110 8 0 -6.218207 10.875922 -0.000004 111 6 0 -5.875619 12.259574 0.000013 112 1 0 -5.271995 12.494390 -0.888903 113 1 0 -5.272014 12.494372 0.888947 114 6 0 -7.481898 7.064569 -0.000059 115 1 0 -7.115245 6.530546 -0.888843 116 1 0 -7.115266 6.530526 0.888722 117 6 0 -7.172621 13.050170 0.000008 118 1 0 -7.767607 12.812876 -0.887249 119 1 0 -6.958953 14.124568 0.000021 120 1 0 -7.767626 12.812857 0.887247 121 6 0 -8.998889 7.141699 -0.000075 122 1 0 -9.427177 6.133453 -0.000091 123 1 0 -9.357132 7.672721 -0.887374 124 1 0 -9.357153 7.672701 0.887227 125 6 0 -0.060184 13.587364 0.000092 126 1 0 -0.705934 13.537065 0.889021 127 1 0 -0.705918 13.537084 -0.888849 128 6 0 0.765432 14.862370 0.000113 129 1 0 1.404483 14.906608 0.887347 130 1 0 0.106842 15.737734 0.000117 131 1 0 1.404498 14.906627 -0.887108 132 6 0 3.641558 9.603155 0.000080 133 1 0 3.542622 8.963184 -0.888677 134 1 0 3.542604 8.963162 0.888820 135 6 0 4.974886 10.330506 0.000102 136 1 0 5.797568 9.607308 0.000102 137 1 0 5.067576 10.964257 0.887477 138 1 0 5.067593 10.964278 -0.887256 139 8 0 6.116851 1.526835 -0.000079 140 8 0 -6.116851 -1.526835 -0.000079 141 6 0 -7.153675 -0.546282 -0.000091 142 1 0 -7.061272 0.094420 -0.888803 143 1 0 -7.061294 0.094419 0.888625 144 6 0 -8.480553 -1.285374 -0.000107 145 1 0 -8.568264 -1.919709 -0.887673 146 1 0 -9.310014 -0.569972 -0.000117 147 1 0 -8.568286 -1.919711 0.887455 148 6 0 7.153675 0.546282 -0.000091 149 1 0 7.061294 -0.094419 0.888625 150 1 0 7.061272 -0.094420 -0.888803 151 6 0 8.480553 1.285374 -0.000107 152 1 0 9.310014 0.569972 -0.000117 153 1 0 8.568286 1.919711 0.887455 154 1 0 8.568264 1.919709 -0.887673 --------------------------------------------------------------------- TpmP2Tp dimer 3.2 long axis 0.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140320 -0.016833 1.600000 2 6 0 -2.842946 1.202241 1.600000 3 6 0 -4.245688 1.189310 1.600000 4 6 0 -4.941595 -0.026509 1.600000 5 6 0 -4.245643 -1.237886 1.600000 6 6 0 -2.833541 -1.233786 1.600000 7 6 0 -2.106366 -2.459554 1.600000 8 1 0 -2.491658 5.848675 1.600000 9 6 0 -1.410191 5.895444 1.600000 10 6 0 1.348320 5.919845 1.600000 11 6 0 -0.754863 7.141751 1.600000 12 6 0 -0.735480 4.676139 1.600000 13 6 0 0.695325 4.688623 1.600000 14 6 0 0.670874 7.154359 1.600000 15 1 0 2.430524 5.892864 1.600000 16 6 0 -1.495064 8.400572 1.600000 17 6 0 -2.928976 10.841150 1.600000 18 6 0 -2.912989 8.423908 1.600000 19 6 0 -0.795670 9.630612 1.600000 20 6 0 -1.547473 10.832710 1.600000 21 6 0 -3.631933 9.602465 1.600000 22 1 0 -3.459460 7.492070 1.600000 23 1 0 -1.032544 11.782372 1.600000 24 6 0 0.666153 9.643668 1.600000 25 6 0 3.502305 9.667668 1.600000 26 6 0 1.395894 10.859254 1.600000 27 6 0 1.387932 8.426578 1.600000 28 6 0 2.805239 8.476069 1.600000 29 6 0 2.776988 10.893176 1.600000 30 1 0 0.863597 11.799238 1.600000 31 1 0 3.368349 7.554133 1.600000 32 6 0 -1.469303 3.458660 1.600000 33 6 0 -2.122006 2.432071 1.600000 34 6 0 1.447747 3.482628 1.600000 35 6 0 2.106366 2.459554 1.600000 36 6 0 2.833541 1.233786 1.600000 37 6 0 4.245688 -1.189310 1.600000 38 6 0 4.245643 1.237886 1.600000 39 6 0 2.140320 0.016833 1.600000 40 6 0 2.842946 -1.202241 1.600000 41 6 0 4.941595 0.026509 1.600000 42 1 0 4.764522 2.187946 1.600000 43 1 0 1.058147 0.013990 1.600000 44 1 0 4.808994 -2.115764 1.600000 45 1 0 -1.058147 -0.013990 1.600000 46 1 0 -4.808994 2.115764 1.600000 47 1 0 -4.764522 -2.187946 1.600000 48 6 0 -1.447747 -3.482628 1.600000 49 6 0 2.122006 -2.432071 1.600000 50 6 0 1.469303 -3.458660 1.600000 51 6 0 -0.695325 -4.688623 1.600000 52 6 0 0.754863 -7.141751 1.600000 53 6 0 0.735480 -4.676139 1.600000 54 6 0 -1.348320 -5.919845 1.600000 55 6 0 -0.670874 -7.154359 1.600000 56 6 0 1.410191 -5.895444 1.600000 57 1 0 -2.430524 -5.892864 1.600000 58 1 0 2.491658 -5.848675 1.600000 59 6 0 -1.387932 -8.426578 1.600000 60 6 0 -2.776988 -10.893176 1.600000 61 6 0 -0.666153 -9.643668 1.600000 62 6 0 -2.805239 -8.476069 1.600000 63 6 0 -3.502305 -9.667668 1.600000 64 6 0 -1.395894 -10.859254 1.600000 65 1 0 -3.368349 -7.554133 1.600000 66 1 0 -0.863597 -11.799238 1.600000 67 6 0 1.495064 -8.400572 1.600000 68 6 0 2.928976 -10.841150 1.600000 69 6 0 2.912989 -8.423908 1.600000 70 6 0 0.795670 -9.630612 1.600000 71 6 0 1.547473 -10.832710 1.600000 72 6 0 3.631933 -9.602465 1.600000 73 1 0 3.459460 -7.492070 1.600000 74 1 0 1.032544 -11.782372 1.600000 75 8 0 -3.538294 -12.020461 1.600000 76 8 0 -4.857691 -9.790865 1.600000 77 6 0 -5.649911 -8.605599 1.600000 78 1 0 -5.417007 -8.001206 0.711188 79 1 0 -5.417007 -8.001206 2.488812 80 6 0 -7.107676 -9.032414 1.600000 81 1 0 -7.332876 -9.632115 2.487287 82 1 0 -7.332876 -9.632115 0.712713 83 1 0 -7.758336 -8.151149 1.600000 84 6 0 -2.883802 -13.286732 1.600000 85 1 0 -2.241966 -13.374467 2.488860 86 1 0 -2.241966 -13.374467 0.711140 87 6 0 -3.961058 -14.357479 1.600000 88 1 0 -3.503007 -15.352562 1.600000 89 1 0 -4.595011 -14.265475 0.712743 90 1 0 -4.595011 -14.265475 2.487257 91 8 0 4.988693 -9.701329 1.600000 92 8 0 3.710670 -11.954451 1.600000 93 6 0 5.759747 -8.501302 1.600000 94 1 0 5.515797 -7.901473 2.488784 95 1 0 5.515797 -7.901473 0.711216 96 6 0 3.080759 -13.233005 1.600000 97 1 0 2.440826 -13.333406 0.711095 98 1 0 2.440826 -13.333406 2.488905 99 6 0 4.178854 -14.282464 1.600000 100 1 0 3.740485 -15.286376 1.600000 101 1 0 4.810851 -14.177867 2.487236 102 1 0 4.810851 -14.177867 0.712764 103 6 0 7.224949 -8.901357 1.600000 104 1 0 7.461262 -9.496697 2.487362 105 1 0 7.858779 -8.007996 1.600000 106 1 0 7.461262 -9.496697 0.712638 107 8 0 -4.988693 9.701329 1.600000 108 8 0 -3.710670 11.954451 1.600000 109 8 0 4.857691 9.790865 1.600000 110 8 0 3.538294 12.020461 1.600000 111 6 0 2.883802 13.286732 1.600000 112 1 0 2.241966 13.374467 2.488860 113 1 0 2.241966 13.374467 0.711140 114 6 0 5.649911 8.605599 1.600000 115 1 0 5.417007 8.001206 2.488812 116 1 0 5.417007 8.001206 0.711188 117 6 0 3.961058 14.357479 1.600000 118 1 0 4.595011 14.265475 2.487257 119 1 0 3.503007 15.352562 1.600000 120 1 0 4.595011 14.265475 0.712743 121 6 0 7.107676 9.032414 1.600000 122 1 0 7.758336 8.151149 1.600000 123 1 0 7.332876 9.632115 2.487287 124 1 0 7.332876 9.632115 0.712713 125 6 0 -3.080759 13.233005 1.600000 126 1 0 -2.440826 13.333406 0.711095 127 1 0 -2.440826 13.333406 2.488905 128 6 0 -4.178854 14.282464 1.600000 129 1 0 -4.810851 14.177867 0.712764 130 1 0 -3.740485 15.286376 1.600000 131 1 0 -4.810851 14.177867 2.487236 132 6 0 -5.759747 8.501302 1.600000 133 1 0 -5.515797 7.901473 2.488784 134 1 0 -5.515797 7.901473 0.711216 135 6 0 -7.224949 8.901357 1.600000 136 1 0 -7.858779 8.007996 1.600000 137 1 0 -7.461262 9.496697 0.712638 138 1 0 -7.461262 9.496697 2.487362 139 8 0 -6.302082 0.080774 1.600000 140 8 0 6.302082 -0.080774 1.600000 141 6 0 7.087446 1.110870 1.600000 142 1 0 6.851037 1.713427 2.488742 143 1 0 6.851037 1.713427 0.711258 144 6 0 8.548088 0.694421 1.600000 145 1 0 8.778255 0.096820 2.487564 146 1 0 9.192433 1.580218 1.600000 147 1 0 8.778255 0.096820 0.712436 148 6 0 -7.087446 -1.110870 1.600000 149 1 0 -6.851037 -1.713427 0.711258 150 1 0 -6.851037 -1.713427 2.488742 151 6 0 -8.548088 -0.694421 1.600000 152 1 0 -9.192433 -1.580218 1.600000 153 1 0 -8.778255 -0.096820 0.712436 154 1 0 -8.778255 -0.096820 2.487564 155 6 0 -2.140320 -0.016833 -1.600000 156 6 0 -2.842946 1.202241 -1.600000 157 6 0 -4.245688 1.189310 -1.600000 158 6 0 -4.941595 -0.026509 -1.600000 159 6 0 -4.245643 -1.237886 -1.600000 160 6 0 -2.833541 -1.233786 -1.600000 161 6 0 -2.106366 -2.459554 -1.600000 162 1 0 -2.491658 5.848675 -1.600000 163 6 0 -1.410191 5.895444 -1.600000 164 6 0 1.348320 5.919845 -1.600000 165 6 0 -0.754863 7.141751 -1.600000 166 6 0 -0.735480 4.676139 -1.600000 167 6 0 0.695325 4.688623 -1.600000 168 6 0 0.670874 7.154359 -1.600000 169 1 0 2.430524 5.892864 -1.600000 170 6 0 -1.495064 8.400572 -1.600000 171 6 0 -2.928976 10.841150 -1.600000 172 6 0 -2.912989 8.423908 -1.600000 173 6 0 -0.795670 9.630612 -1.600000 174 6 0 -1.547473 10.832710 -1.600000 175 6 0 -3.631933 9.602465 -1.600000 176 1 0 -3.459460 7.492070 -1.600000 177 1 0 -1.032544 11.782372 -1.600000 178 6 0 0.666153 9.643668 -1.600000 179 6 0 3.502305 9.667668 -1.600000 180 6 0 1.395894 10.859254 -1.600000 181 6 0 1.387932 8.426578 -1.600000 182 6 0 2.805239 8.476069 -1.600000 183 6 0 2.776988 10.893176 -1.600000 184 1 0 0.863597 11.799238 -1.600000 185 1 0 3.368349 7.554133 -1.600000 186 6 0 -1.469303 3.458660 -1.600000 187 6 0 -2.122006 2.432071 -1.600000 188 6 0 1.447747 3.482628 -1.600000 189 6 0 2.106366 2.459554 -1.600000 190 6 0 2.833541 1.233786 -1.600000 191 6 0 4.245688 -1.189310 -1.600000 192 6 0 4.245643 1.237886 -1.600000 193 6 0 2.140320 0.016833 -1.600000 194 6 0 2.842946 -1.202241 -1.600000 195 6 0 4.941595 0.026509 -1.600000 196 1 0 4.764522 2.187946 -1.600000 197 1 0 1.058147 0.013990 -1.600000 198 1 0 4.808994 -2.115764 -1.600000 199 1 0 -1.058147 -0.013990 -1.600000 200 1 0 -4.808994 2.115764 -1.600000 201 1 0 -4.764522 -2.187946 -1.600000 202 6 0 -1.447747 -3.482628 -1.600000 203 6 0 2.122006 -2.432071 -1.600000 204 6 0 1.469303 -3.458660 -1.600000 205 6 0 -0.695325 -4.688623 -1.600000 206 6 0 0.754863 -7.141751 -1.600000 207 6 0 0.735480 -4.676139 -1.600000 208 6 0 -1.348320 -5.919845 -1.600000 209 6 0 -0.670874 -7.154359 -1.600000 210 6 0 1.410191 -5.895444 -1.600000 211 1 0 -2.430524 -5.892864 -1.600000 212 1 0 2.491658 -5.848675 -1.600000 213 6 0 -1.387932 -8.426578 -1.600000 214 6 0 -2.776988 -10.893176 -1.600000 215 6 0 -0.666153 -9.643668 -1.600000 216 6 0 -2.805239 -8.476069 -1.600000 217 6 0 -3.502305 -9.667668 -1.600000 218 6 0 -1.395894 -10.859254 -1.600000 219 1 0 -3.368349 -7.554133 -1.600000 220 1 0 -0.863597 -11.799238 -1.600000 221 6 0 1.495064 -8.400572 -1.600000 222 6 0 2.928976 -10.841150 -1.600000 223 6 0 2.912989 -8.423908 -1.600000 224 6 0 0.795670 -9.630612 -1.600000 225 6 0 1.547473 -10.832710 -1.600000 226 6 0 3.631933 -9.602465 -1.600000 227 1 0 3.459460 -7.492070 -1.600000 228 1 0 1.032544 -11.782372 -1.600000 229 8 0 -3.538294 -12.020461 -1.600000 230 8 0 -4.857691 -9.790865 -1.600000 231 6 0 -5.649911 -8.605599 -1.600000 232 1 0 -5.417007 -8.001206 -2.488812 233 1 0 -5.417007 -8.001206 -0.711188 234 6 0 -7.107676 -9.032414 -1.600000 235 1 0 -7.332876 -9.632115 -0.712713 236 1 0 -7.332876 -9.632115 -2.487287 237 1 0 -7.758336 -8.151149 -1.600000 238 6 0 -2.883802 -13.286732 -1.600000 239 1 0 -2.241966 -13.374467 -0.711140 240 1 0 -2.241966 -13.374467 -2.488860 241 6 0 -3.961058 -14.357479 -1.600000 242 1 0 -3.503007 -15.352562 -1.600000 243 1 0 -4.595011 -14.265475 -2.487257 244 1 0 -4.595011 -14.265475 -0.712743 245 8 0 4.988693 -9.701329 -1.600000 246 8 0 3.710670 -11.954451 -1.600000 247 6 0 5.759747 -8.501302 -1.600000 248 1 0 5.515797 -7.901473 -0.711216 249 1 0 5.515797 -7.901473 -2.488784 250 6 0 3.080759 -13.233005 -1.600000 251 1 0 2.440826 -13.333406 -2.488905 252 1 0 2.440826 -13.333406 -0.711095 253 6 0 4.178854 -14.282464 -1.600000 254 1 0 3.740485 -15.286376 -1.600000 255 1 0 4.810851 -14.177867 -0.712764 256 1 0 4.810851 -14.177867 -2.487236 257 6 0 7.224949 -8.901357 -1.600000 258 1 0 7.461262 -9.496697 -0.712638 259 1 0 7.858779 -8.007996 -1.600000 260 1 0 7.461262 -9.496697 -2.487362 261 8 0 -4.988693 9.701329 -1.600000 262 8 0 -3.710670 11.954451 -1.600000 263 8 0 4.857691 9.790865 -1.600000 264 8 0 3.538294 12.020461 -1.600000 265 6 0 2.883802 13.286732 -1.600000 266 1 0 2.241966 13.374467 -0.711140 267 1 0 2.241966 13.374467 -2.488860 268 6 0 5.649911 8.605599 -1.600000 269 1 0 5.417007 8.001206 -0.711188 270 1 0 5.417007 8.001206 -2.488812 271 6 0 3.961058 14.357479 -1.600000 272 1 0 4.595011 14.265475 -0.712743 273 1 0 3.503007 15.352562 -1.600000 274 1 0 4.595011 14.265475 -2.487257 275 6 0 7.107676 9.032414 -1.600000 276 1 0 7.758336 8.151149 -1.600000 277 1 0 7.332876 9.632115 -0.712713 278 1 0 7.332876 9.632115 -2.487287 279 6 0 -3.080759 13.233005 -1.600000 280 1 0 -2.440826 13.333406 -2.488905 281 1 0 -2.440826 13.333406 -0.711095 282 6 0 -4.178854 14.282464 -1.600000 283 1 0 -4.810851 14.177867 -2.487236 284 1 0 -3.740485 15.286376 -1.600000 285 1 0 -4.810851 14.177867 -0.712764 286 6 0 -5.759747 8.501302 -1.600000 287 1 0 -5.515797 7.901473 -0.711216 288 1 0 -5.515797 7.901473 -2.488784 289 6 0 -7.224949 8.901357 -1.600000 290 1 0 -7.858779 8.007996 -1.600000 291 1 0 -7.461262 9.496697 -2.487362 292 1 0 -7.461262 9.496697 -0.712638 293 8 0 -6.302082 0.080774 -1.600000 294 8 0 6.302082 -0.080774 -1.600000 295 6 0 7.087446 1.110870 -1.600000 296 1 0 6.851037 1.713427 -0.711258 297 1 0 6.851037 1.713427 -2.488742 298 6 0 8.548088 0.694421 -1.600000 299 1 0 8.778255 0.096820 -0.712436 300 1 0 9.192433 1.580218 -1.600000 301 1 0 8.778255 0.096820 -2.487564 302 6 0 -7.087446 -1.110870 -1.600000 303 1 0 -6.851037 -1.713427 -2.488742 304 1 0 -6.851037 -1.713427 -0.711258 305 6 0 -8.548088 -0.694421 -1.600000 306 1 0 -9.192433 -1.580218 -1.600000 307 1 0 -8.778255 -0.096820 -2.487564 308 1 0 -8.778255 -0.096820 -0.712436 --------------------------------------------------------------------- TpmP2Tp dimer 3.2 long axis 0.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245603 -1.600000 -2.140381 2 6 0 -1.468739 -1.600000 -2.835913 3 6 0 -1.463959 -1.600000 -4.238706 4 6 0 -0.252204 -1.600000 -4.941665 5 6 0 0.963197 -1.600000 -4.252764 6 6 0 0.967301 -1.600000 -2.840662 7 6 0 2.197273 -1.600000 -2.120620 8 1 0 -6.113054 -1.600000 -2.457635 9 6 0 -6.153539 -1.600000 -1.375914 10 6 0 -6.161912 -1.600000 1.382692 11 6 0 -7.396018 -1.600000 -0.713356 12 6 0 -4.930335 -1.600000 -0.708299 13 6 0 -4.934505 -1.600000 0.722555 14 6 0 -7.400342 -1.600000 0.712430 15 1 0 -6.128644 -1.600000 2.464721 16 6 0 -8.659118 -1.600000 -1.446231 17 6 0 -11.107986 -1.600000 -2.865938 18 6 0 -8.690692 -1.600000 -2.863997 19 6 0 -9.885074 -1.600000 -0.739702 20 6 0 -11.091520 -1.600000 -1.484508 21 6 0 -9.873406 -1.600000 -3.576081 22 1 0 -7.762045 -1.600000 -3.415872 23 1 0 -12.038173 -1.600000 -0.964070 24 6 0 -9.889636 -1.600000 0.722172 25 6 0 -9.897157 -1.600000 3.558416 26 6 0 -11.100961 -1.600000 1.458963 27 6 0 -8.668373 -1.600000 1.436867 28 6 0 -8.709628 -1.600000 2.854438 29 6 0 -11.126859 -1.600000 2.840232 30 1 0 -12.044022 -1.600000 0.932137 31 1 0 -7.784436 -1.600000 3.412182 32 6 0 -3.717139 -1.600000 -1.449183 33 6 0 -2.694360 -1.600000 -2.107839 34 6 0 -3.724159 -1.600000 1.467957 35 6 0 -2.697275 -1.600000 2.120620 36 6 0 -1.467303 -1.600000 2.840662 37 6 0 0.963956 -1.600000 4.238706 38 6 0 -1.463199 -1.600000 4.252764 39 6 0 -0.254399 -1.600000 2.140381 40 6 0 0.968737 -1.600000 2.835913 41 6 0 -0.247799 -1.600000 4.941665 42 1 0 -2.410228 -1.600000 4.777153 43 1 0 -0.257843 -1.600000 1.058210 44 1 0 1.893668 -1.600000 4.796620 45 1 0 -0.242160 -1.600000 -1.058210 46 1 0 -2.393670 -1.600000 -4.796620 47 1 0 1.910225 -1.600000 -4.777153 48 6 0 3.224156 -1.600000 -1.467957 49 6 0 2.194358 -1.600000 2.107839 50 6 0 3.217137 -1.600000 1.449183 51 6 0 4.434503 -1.600000 -0.722555 52 6 0 6.896015 -1.600000 0.713356 53 6 0 4.430333 -1.600000 0.708299 54 6 0 5.661910 -1.600000 -1.382692 55 6 0 6.900340 -1.600000 -0.712430 56 6 0 5.653537 -1.600000 1.375914 57 1 0 5.628642 -1.600000 -2.464721 58 1 0 5.613052 -1.600000 2.457635 59 6 0 8.168370 -1.600000 -1.436867 60 6 0 10.626857 -1.600000 -2.840232 61 6 0 9.389634 -1.600000 -0.722172 62 6 0 8.209626 -1.600000 -2.854438 63 6 0 9.397155 -1.600000 -3.558416 64 6 0 10.600959 -1.600000 -1.458963 65 1 0 7.284434 -1.600000 -3.412182 66 1 0 11.544020 -1.600000 -0.932137 67 6 0 8.159116 -1.600000 1.446231 68 6 0 10.607983 -1.600000 2.865938 69 6 0 8.190690 -1.600000 2.863997 70 6 0 9.385072 -1.600000 0.739702 71 6 0 10.591517 -1.600000 1.484508 72 6 0 9.373404 -1.600000 3.576081 73 1 0 7.262042 -1.600000 3.415872 74 1 0 11.538171 -1.600000 0.964070 75 8 0 11.749699 -1.600000 -3.608075 76 8 0 9.512475 -1.600000 -4.914495 77 6 0 8.322626 -1.600000 -5.699815 78 1 0 7.719596 -0.711188 -5.463404 79 1 0 7.719596 -2.488812 -5.463404 80 6 0 8.740964 -1.600000 -7.160036 81 1 0 9.339347 -2.487287 -7.388716 82 1 0 9.339347 -0.712713 -7.388716 83 1 0 7.855934 -1.600000 -7.805564 84 6 0 13.019752 -1.600000 -2.960950 85 1 0 13.111214 -2.488860 -2.319635 86 1 0 13.111214 -0.711140 -2.319635 87 6 0 14.084221 -1.600000 -4.044410 88 1 0 15.081949 -1.600000 -3.592147 89 1 0 13.988535 -0.712743 -4.677817 90 1 0 13.988535 -2.487257 -4.677817 91 8 0 9.480149 -1.600000 4.932243 92 8 0 11.725807 -1.600000 3.641150 93 6 0 8.284622 -1.600000 5.710256 94 1 0 7.683386 -2.488784 5.469795 95 1 0 7.683386 -0.711216 5.469795 96 6 0 13.000680 -1.600000 3.003822 97 1 0 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4.934505 1.600000 -0.722555 206 6 0 7.396018 1.600000 0.713356 207 6 0 4.930335 1.600000 0.708299 208 6 0 6.161912 1.600000 -1.382692 209 6 0 7.400342 1.600000 -0.712430 210 6 0 6.153539 1.600000 1.375914 211 1 0 6.128644 1.600000 -2.464721 212 1 0 6.113054 1.600000 2.457635 213 6 0 8.668373 1.600000 -1.436867 214 6 0 11.126859 1.600000 -2.840232 215 6 0 9.889636 1.600000 -0.722172 216 6 0 8.709628 1.600000 -2.854438 217 6 0 9.897157 1.600000 -3.558416 218 6 0 11.100961 1.600000 -1.458963 219 1 0 7.784436 1.600000 -3.412182 220 1 0 12.044022 1.600000 -0.932137 221 6 0 8.659118 1.600000 1.446231 222 6 0 11.107986 1.600000 2.865938 223 6 0 8.690692 1.600000 2.863997 224 6 0 9.885074 1.600000 0.739702 225 6 0 11.091520 1.600000 1.484508 226 6 0 9.873406 1.600000 3.576081 227 1 0 7.762045 1.600000 3.415872 228 1 0 12.038173 1.600000 0.964070 229 8 0 12.249702 1.600000 -3.608074 230 8 0 10.012477 1.600000 -4.914495 231 6 0 8.822629 1.600000 -5.699815 232 1 0 8.219599 2.488812 -5.463404 233 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7.405960 261 8 0 -9.480149 1.600000 -4.932243 262 8 0 -11.725807 1.600000 -3.641150 263 8 0 -9.512475 1.600000 4.914495 264 8 0 -11.749699 1.600000 3.608075 265 6 0 -13.019752 1.600000 2.960950 266 1 0 -13.111214 0.711140 2.319635 267 1 0 -13.111214 2.488860 2.319635 268 6 0 -8.322626 1.600000 5.699815 269 1 0 -7.719596 0.711188 5.463404 270 1 0 -7.719596 2.488812 5.463404 271 6 0 -14.084221 1.600000 4.044410 272 1 0 -13.988535 0.712743 4.677817 273 1 0 -15.081949 1.600000 3.592147 274 1 0 -13.988535 2.487257 4.677817 275 6 0 -8.740964 1.600000 7.160036 276 1 0 -7.855934 1.600000 7.805564 277 1 0 -9.339347 0.712713 7.388716 278 1 0 -9.339347 2.487287 7.388716 279 6 0 -13.000680 1.600000 -3.003822 280 1 0 -13.097361 2.488905 -2.363316 281 1 0 -13.097361 0.711095 -2.363316 282 6 0 -14.056501 1.600000 -4.095801 283 1 0 -13.955578 2.487236 -4.728395 284 1 0 -15.057849 1.600000 -3.651607 285 1 0 -13.955578 0.712764 -4.728395 286 6 0 -8.284622 1.600000 -5.710256 287 1 0 -7.683386 0.711216 -5.469795 288 1 0 -7.683386 2.488784 -5.469795 289 6 0 -8.693183 1.600000 -7.173110 290 1 0 -7.803520 1.600000 -7.812119 291 1 0 -9.289887 2.487362 -7.405960 292 1 0 -9.289887 0.712638 -7.405960 293 8 0 0.132613 1.600000 -6.301507 294 8 0 0.367389 1.600000 6.301507 295 6 0 -0.819671 1.600000 7.093780 296 1 0 -1.423592 0.711258 6.860877 297 1 0 -1.423592 2.488742 6.860877 298 6 0 -0.394743 1.600000 8.551979 299 1 0 0.204185 0.712436 8.778670 300 1 0 -1.276781 1.600000 9.201459 301 1 0 0.204185 2.487564 8.778670 302 6 0 1.319673 1.600000 -7.093780 303 1 0 1.923594 2.488742 -6.860877 304 1 0 1.923594 0.711258 -6.860877 305 6 0 0.894745 1.600000 -8.551979 306 1 0 1.776783 1.600000 -9.201459 307 1 0 0.295817 2.487564 -8.778670 308 1 0 0.295817 0.712436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.2 long axis 1.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495602 -1.600000 -2.140381 2 6 0 -1.718737 -1.600000 -2.835913 3 6 0 -1.713957 -1.600000 -4.238706 4 6 0 -0.502202 -1.600000 -4.941665 5 6 0 0.713198 -1.600000 -4.252764 6 6 0 0.717303 -1.600000 -2.840662 7 6 0 1.947275 -1.600000 -2.120620 8 1 0 -6.363052 -1.600000 -2.457635 9 6 0 -6.403537 -1.600000 -1.375914 10 6 0 -6.411910 -1.600000 1.382692 11 6 0 -7.646016 -1.600000 -0.713356 12 6 0 -5.180333 -1.600000 -0.708299 13 6 0 -5.184503 -1.600000 0.722555 14 6 0 -7.650340 -1.600000 0.712430 15 1 0 -6.378642 -1.600000 2.464721 16 6 0 -8.909116 -1.600000 -1.446231 17 6 0 -11.357984 -1.600000 -2.865938 18 6 0 -8.940690 -1.600000 -2.863997 19 6 0 -10.135072 -1.600000 -0.739702 20 6 0 -11.341518 -1.600000 -1.484508 21 6 0 -10.123404 -1.600000 -3.576081 22 1 0 -8.012043 -1.600000 -3.415872 23 1 0 -12.288172 -1.600000 -0.964070 24 6 0 -10.139635 -1.600000 0.722172 25 6 0 -10.147155 -1.600000 3.558416 26 6 0 -11.350960 -1.600000 1.458963 27 6 0 -8.918371 -1.600000 1.436867 28 6 0 -8.959626 -1.600000 2.854438 29 6 0 -11.376857 -1.600000 2.840232 30 1 0 -12.294021 -1.600000 0.932137 31 1 0 -8.034435 -1.600000 3.412182 32 6 0 -3.967138 -1.600000 -1.449183 33 6 0 -2.944358 -1.600000 -2.107839 34 6 0 -3.974157 -1.600000 1.467957 35 6 0 -2.947274 -1.600000 2.120620 36 6 0 -1.717302 -1.600000 2.840662 37 6 0 0.713958 -1.600000 4.238706 38 6 0 -1.713197 -1.600000 4.252764 39 6 0 -0.504397 -1.600000 2.140381 40 6 0 0.718739 -1.600000 2.835913 41 6 0 -0.497797 -1.600000 4.941665 42 1 0 -2.660226 -1.600000 4.777153 43 1 0 -0.507841 -1.600000 1.058210 44 1 0 1.643670 -1.600000 4.796620 45 1 0 -0.492158 -1.600000 -1.058210 46 1 0 -2.643669 -1.600000 -4.796620 47 1 0 1.660227 -1.600000 -4.777153 48 6 0 2.974158 -1.600000 -1.467957 49 6 0 1.944359 -1.600000 2.107839 50 6 0 2.967139 -1.600000 1.449183 51 6 0 4.184504 -1.600000 -0.722555 52 6 0 6.646017 -1.600000 0.713356 53 6 0 4.180334 -1.600000 0.708299 54 6 0 5.411912 -1.600000 -1.382692 55 6 0 6.650341 -1.600000 -0.712430 56 6 0 5.403538 -1.600000 1.375914 57 1 0 5.378643 -1.600000 -2.464721 58 1 0 5.363054 -1.600000 2.457635 59 6 0 7.918372 -1.600000 -1.436867 60 6 0 10.376858 -1.600000 -2.840232 61 6 0 9.139636 -1.600000 -0.722172 62 6 0 7.959628 -1.600000 -2.854438 63 6 0 9.147156 -1.600000 -3.558416 64 6 0 10.350961 -1.600000 -1.458963 65 1 0 7.034436 -1.600000 -3.412182 66 1 0 11.294022 -1.600000 -0.932137 67 6 0 7.909118 -1.600000 1.446231 68 6 0 10.357985 -1.600000 2.865938 69 6 0 7.940691 -1.600000 2.863997 70 6 0 9.135073 -1.600000 0.739702 71 6 0 10.341519 -1.600000 1.484508 72 6 0 9.123405 -1.600000 3.576081 73 1 0 7.012044 -1.600000 3.415872 74 1 0 11.288173 -1.600000 0.964070 75 8 0 11.499701 -1.600000 -3.608075 76 8 0 9.262476 -1.600000 -4.914495 77 6 0 8.072628 -1.600000 -5.699815 78 1 0 7.469598 -0.711188 -5.463404 79 1 0 7.469598 -2.488812 -5.463404 80 6 0 8.490966 -1.600000 -7.160036 81 1 0 9.089349 -2.487287 -7.388716 82 1 0 9.089349 -0.712713 -7.388716 83 1 0 7.605936 -1.600000 -7.805564 84 6 0 12.769753 -1.600000 -2.960950 85 1 0 12.861216 -2.488860 -2.319635 86 1 0 12.861216 -0.711140 -2.319635 87 6 0 13.834223 -1.600000 -4.044410 88 1 0 14.831950 -1.600000 -3.592147 89 1 0 13.738537 -0.712743 -4.677817 90 1 0 13.738537 -2.487257 -4.677817 91 8 0 9.230151 -1.600000 4.932243 92 8 0 11.475809 -1.600000 3.641150 93 6 0 8.034624 -1.600000 5.710256 94 1 0 7.433388 -2.488784 5.469795 95 1 0 7.433388 -0.711216 5.469795 96 6 0 12.750682 -1.600000 3.003822 97 1 0 12.847363 -0.711095 2.363316 98 1 0 12.847363 -2.488905 2.363316 99 6 0 13.806503 -1.600000 4.095801 100 1 0 14.807851 -1.600000 3.651607 101 1 0 13.705580 -2.487236 4.728395 102 1 0 13.705580 -0.712764 4.728395 103 6 0 8.443185 -1.600000 7.173110 104 1 0 9.039888 -2.487362 7.405960 105 1 0 7.553522 -1.600000 7.812119 106 1 0 9.039888 -0.712638 7.405960 107 8 0 -10.230149 -1.600000 -4.932243 108 8 0 -12.475808 -1.600000 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135 6 0 -9.443183 -1.600000 -7.173110 136 1 0 -8.553520 -1.600000 -7.812119 137 1 0 -10.039887 -0.712638 -7.405960 138 1 0 -10.039887 -2.487362 -7.405960 139 8 0 -0.617387 -1.600000 -6.301507 140 8 0 -0.382611 -1.600000 6.301507 141 6 0 -1.569672 -1.600000 7.093780 142 1 0 -2.173593 -2.488742 6.860877 143 1 0 -2.173593 -0.711258 6.860877 144 6 0 -1.144743 -1.600000 8.551979 145 1 0 -0.545815 -2.487564 8.778670 146 1 0 -2.026781 -1.600000 9.201459 147 1 0 -0.545815 -0.712436 8.778670 148 6 0 0.569673 -1.600000 -7.093780 149 1 0 1.173594 -0.711258 -6.860877 150 1 0 1.173594 -2.488742 -6.860877 151 6 0 0.144744 -1.600000 -8.551979 152 1 0 1.026783 -1.600000 -9.201459 153 1 0 -0.454184 -0.712436 -8.778670 154 1 0 -0.454184 -2.487564 -8.778670 155 6 0 0.504397 1.600000 -2.140381 156 6 0 -0.718739 1.600000 -2.835913 157 6 0 -0.713958 1.600000 -4.238706 158 6 0 0.497797 1.600000 -4.941665 159 6 0 1.713197 1.600000 -4.252764 160 6 0 1.717302 1.600000 -2.840662 161 6 0 2.947274 1.600000 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4.044410 272 1 0 -13.738537 0.712743 4.677817 273 1 0 -14.831950 1.600000 3.592147 274 1 0 -13.738537 2.487257 4.677817 275 6 0 -8.490966 1.600000 7.160036 276 1 0 -7.605936 1.600000 7.805564 277 1 0 -9.089349 0.712713 7.388716 278 1 0 -9.089349 2.487287 7.388716 279 6 0 -12.750682 1.600000 -3.003822 280 1 0 -12.847363 2.488905 -2.363316 281 1 0 -12.847363 0.711095 -2.363316 282 6 0 -13.806503 1.600000 -4.095801 283 1 0 -13.705580 2.487236 -4.728395 284 1 0 -14.807851 1.600000 -3.651607 285 1 0 -13.705580 0.712764 -4.728395 286 6 0 -8.034624 1.600000 -5.710256 287 1 0 -7.433388 0.711216 -5.469795 288 1 0 -7.433388 2.488784 -5.469795 289 6 0 -8.443185 1.600000 -7.173110 290 1 0 -7.553522 1.600000 -7.812119 291 1 0 -9.039888 2.487362 -7.405960 292 1 0 -9.039888 0.712638 -7.405960 293 8 0 0.382611 1.600000 -6.301507 294 8 0 0.617387 1.600000 6.301507 295 6 0 -0.569673 1.600000 7.093780 296 1 0 -1.173594 0.711258 6.860877 297 1 0 -1.173594 2.488742 6.860877 298 6 0 -0.144744 1.600000 8.551979 299 1 0 0.454184 0.712436 8.778670 300 1 0 -1.026783 1.600000 9.201459 301 1 0 0.454184 2.487564 8.778670 302 6 0 1.569672 1.600000 -7.093780 303 1 0 2.173593 2.488742 -6.860877 304 1 0 2.173593 0.711258 -6.860877 305 6 0 1.144743 1.600000 -8.551979 306 1 0 2.026781 1.600000 -9.201459 307 1 0 0.545815 2.487564 -8.778670 308 1 0 0.545815 0.712436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.2 long axis 1.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745601 -1.600000 -2.140381 2 6 0 -1.968737 -1.600000 -2.835913 3 6 0 -1.963956 -1.600000 -4.238706 4 6 0 -0.752201 -1.600000 -4.941665 5 6 0 0.463199 -1.600000 -4.252764 6 6 0 0.467303 -1.600000 -2.840662 7 6 0 1.697275 -1.600000 -2.120620 8 1 0 -6.613052 -1.600000 -2.457635 9 6 0 -6.653537 -1.600000 -1.375914 10 6 0 -6.661910 -1.600000 1.382692 11 6 0 -7.896015 -1.600000 -0.713356 12 6 0 -5.430333 -1.600000 -0.708299 13 6 0 -5.434503 -1.600000 0.722555 14 6 0 -7.900340 -1.600000 0.712430 15 1 0 -6.628642 -1.600000 2.464721 16 6 0 -9.159116 -1.600000 -1.446231 17 6 0 -11.607984 -1.600000 -2.865938 18 6 0 -9.190690 -1.600000 -2.863997 19 6 0 -10.385072 -1.600000 -0.739702 20 6 0 -11.591518 -1.600000 -1.484508 21 6 0 -10.373404 -1.600000 -3.576081 22 1 0 -8.262043 -1.600000 -3.415872 23 1 0 -12.538171 -1.600000 -0.964070 24 6 0 -10.389634 -1.600000 0.722172 25 6 0 -10.397155 -1.600000 3.558416 26 6 0 -11.600959 -1.600000 1.458963 27 6 0 -9.168370 -1.600000 1.436867 28 6 0 -9.209626 -1.600000 2.854438 29 6 0 -11.626857 -1.600000 2.840232 30 1 0 -12.544020 -1.600000 0.932137 31 1 0 -8.284434 -1.600000 3.412182 32 6 0 -4.217137 -1.600000 -1.449183 33 6 0 -3.194358 -1.600000 -2.107839 34 6 0 -4.224156 -1.600000 1.467957 35 6 0 -3.197273 -1.600000 2.120620 36 6 0 -1.967301 -1.600000 2.840662 37 6 0 0.463958 -1.600000 4.238706 38 6 0 -1.963197 -1.600000 4.252764 39 6 0 -0.754397 -1.600000 2.140381 40 6 0 0.468739 -1.600000 2.835913 41 6 0 -0.747797 -1.600000 4.941665 42 1 0 -2.910226 -1.600000 4.777153 43 1 0 -0.757840 -1.600000 1.058210 44 1 0 1.393670 -1.600000 4.796620 45 1 0 -0.742158 -1.600000 -1.058210 46 1 0 -2.893668 -1.600000 -4.796620 47 1 0 1.410228 -1.600000 -4.777153 48 6 0 2.724158 -1.600000 -1.467957 49 6 0 1.694360 -1.600000 2.107839 50 6 0 2.717139 -1.600000 1.449183 51 6 0 3.934505 -1.600000 -0.722555 52 6 0 6.396017 -1.600000 0.713356 53 6 0 3.930335 -1.600000 0.708299 54 6 0 5.161912 -1.600000 -1.382692 55 6 0 6.400342 -1.600000 -0.712430 56 6 0 5.153539 -1.600000 1.375914 57 1 0 5.128644 -1.600000 -2.464721 58 1 0 5.113054 -1.600000 2.457635 59 6 0 7.668372 -1.600000 -1.436867 60 6 0 10.126859 -1.600000 -2.840232 61 6 0 8.889636 -1.600000 -0.722172 62 6 0 7.709628 -1.600000 -2.854438 63 6 0 8.897157 -1.600000 -3.558416 64 6 0 10.100961 -1.600000 -1.458963 65 1 0 6.784436 -1.600000 -3.412182 66 1 0 11.044022 -1.600000 -0.932137 67 6 0 7.659118 -1.600000 1.446231 68 6 0 10.107986 -1.600000 2.865938 69 6 0 7.690692 -1.600000 2.863997 70 6 0 8.885074 -1.600000 0.739702 71 6 0 10.091520 -1.600000 1.484508 72 6 0 8.873406 -1.600000 3.576081 73 1 0 6.762044 -1.600000 3.415872 74 1 0 11.038173 -1.600000 0.964070 75 8 0 11.249702 -1.600000 -3.608075 76 8 0 9.012477 -1.600000 -4.914495 77 6 0 7.822628 -1.600000 -5.699815 78 1 0 7.219599 -0.711188 -5.463404 79 1 0 7.219599 -2.488812 -5.463404 80 6 0 8.240966 -1.600000 -7.160036 81 1 0 8.839349 -2.487287 -7.388716 82 1 0 8.839349 -0.712713 -7.388716 83 1 0 7.355936 -1.600000 -7.805564 84 6 0 12.519754 -1.600000 -2.960950 85 1 0 12.611217 -2.488860 -2.319635 86 1 0 12.611217 -0.711140 -2.319635 87 6 0 13.584224 -1.600000 -4.044410 88 1 0 14.581951 -1.600000 -3.592147 89 1 0 13.488538 -0.712743 -4.677817 90 1 0 13.488538 -2.487257 -4.677817 91 8 0 8.980151 -1.600000 4.932243 92 8 0 11.225809 -1.600000 3.641150 93 6 0 7.784624 -1.600000 5.710256 94 1 0 7.183388 -2.488784 5.469795 95 1 0 7.183388 -0.711216 5.469795 96 6 0 12.500682 -1.600000 3.003822 97 1 0 12.597363 -0.711095 2.363316 98 1 0 12.597363 -2.488905 2.363316 99 6 0 13.556503 -1.600000 4.095801 100 1 0 14.557851 -1.600000 3.651607 101 1 0 13.455580 -2.487236 4.728395 102 1 0 13.455580 -0.712764 4.728395 103 6 0 8.193185 -1.600000 7.173110 104 1 0 8.789889 -2.487362 7.405960 105 1 0 7.303522 -1.600000 7.812119 106 1 0 8.789889 -0.712638 7.405960 107 8 0 -10.480149 -1.600000 -4.932243 108 8 0 -12.725807 -1.600000 -3.641150 109 8 0 -10.512475 -1.600000 4.914495 110 8 0 -12.749700 -1.600000 3.608074 111 6 0 -14.019752 -1.600000 2.960950 112 1 0 -14.111215 -2.488860 2.319635 113 1 0 -14.111215 -0.711140 2.319635 114 6 0 -9.322627 -1.600000 5.699815 115 1 0 -8.719597 -2.488812 5.463404 116 1 0 -8.719597 -0.711188 5.463404 117 6 0 -15.084222 -1.600000 4.044410 118 1 0 -14.988536 -2.487257 4.677817 119 1 0 -16.081949 -1.600000 3.592147 120 1 0 -14.988536 -0.712743 4.677817 121 6 0 -9.740964 -1.600000 7.160036 122 1 0 -8.855934 -1.600000 7.805564 123 1 0 -10.339347 -2.487287 7.388716 124 1 0 -10.339347 -0.712713 7.388716 125 6 0 -14.000680 -1.600000 -3.003822 126 1 0 -14.097361 -0.711095 -2.363316 127 1 0 -14.097361 -2.488905 -2.363316 128 6 0 -15.056501 -1.600000 -4.095801 129 1 0 -14.955578 -0.712764 -4.728395 130 1 0 -16.057850 -1.600000 -3.651607 131 1 0 -14.955578 -2.487236 -4.728395 132 6 0 -9.284622 -1.600000 -5.710256 133 1 0 -8.683386 -2.488784 -5.469795 134 1 0 -8.683386 -0.711216 -5.469795 135 6 0 -9.693183 -1.600000 -7.173110 136 1 0 -8.803520 -1.600000 -7.812119 137 1 0 -10.289887 -0.712638 -7.405960 138 1 0 -10.289887 -2.487362 -7.405960 139 8 0 -0.867387 -1.600000 -6.301507 140 8 0 -0.632611 -1.600000 6.301507 141 6 0 -1.819671 -1.600000 7.093780 142 1 0 -2.423592 -2.488742 6.860877 143 1 0 -2.423592 -0.711258 6.860877 144 6 0 -1.394743 -1.600000 8.551979 145 1 0 -0.795815 -2.487564 8.778670 146 1 0 -2.276781 -1.600000 9.201459 147 1 0 -0.795815 -0.712436 8.778670 148 6 0 0.319673 -1.600000 -7.093780 149 1 0 0.923594 -0.711258 -6.860877 150 1 0 0.923594 -2.488742 -6.860877 151 6 0 -0.105255 -1.600000 -8.551979 152 1 0 0.776783 -1.600000 -9.201459 153 1 0 -0.704183 -0.712436 -8.778670 154 1 0 -0.704183 -2.487564 -8.778670 155 6 0 0.754397 1.600000 -2.140381 156 6 0 -0.468739 1.600000 -2.835913 157 6 0 -0.463958 1.600000 -4.238706 158 6 0 0.747797 1.600000 -4.941665 159 6 0 1.963197 1.600000 -4.252764 160 6 0 1.967301 1.600000 -2.840662 161 6 0 3.197273 1.600000 -2.120620 162 1 0 -5.113054 1.600000 -2.457635 163 6 0 -5.153539 1.600000 -1.375914 164 6 0 -5.161912 1.600000 1.382692 165 6 0 -6.396017 1.600000 -0.713356 166 6 0 -3.930335 1.600000 -0.708299 167 6 0 -3.934505 1.600000 0.722555 168 6 0 -6.400342 1.600000 0.712430 169 1 0 -5.128644 1.600000 2.464721 170 6 0 -7.659118 1.600000 -1.446231 171 6 0 -10.107986 1.600000 -2.865938 172 6 0 -7.690692 1.600000 -2.863997 173 6 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-4.796620 201 1 0 2.910226 1.600000 -4.777153 202 6 0 4.224156 1.600000 -1.467957 203 6 0 3.194358 1.600000 2.107839 204 6 0 4.217137 1.600000 1.449183 205 6 0 5.434503 1.600000 -0.722555 206 6 0 7.896015 1.600000 0.713356 207 6 0 5.430333 1.600000 0.708299 208 6 0 6.661910 1.600000 -1.382692 209 6 0 7.900340 1.600000 -0.712430 210 6 0 6.653537 1.600000 1.375914 211 1 0 6.628642 1.600000 -2.464721 212 1 0 6.613052 1.600000 2.457635 213 6 0 9.168370 1.600000 -1.436867 214 6 0 11.626857 1.600000 -2.840232 215 6 0 10.389634 1.600000 -0.722172 216 6 0 9.209626 1.600000 -2.854438 217 6 0 10.397155 1.600000 -3.558416 218 6 0 11.600959 1.600000 -1.458963 219 1 0 8.284434 1.600000 -3.412182 220 1 0 12.544020 1.600000 -0.932137 221 6 0 9.159116 1.600000 1.446231 222 6 0 11.607984 1.600000 2.865938 223 6 0 9.190690 1.600000 2.863997 224 6 0 10.385072 1.600000 0.739702 225 6 0 11.591518 1.600000 1.484508 226 6 0 10.373404 1.600000 3.576081 227 1 0 8.262043 1.600000 3.415872 228 1 0 12.538171 1.600000 0.964070 229 8 0 12.749700 1.600000 -3.608074 230 8 0 10.512475 1.600000 -4.914495 231 6 0 9.322627 1.600000 -5.699815 232 1 0 8.719597 2.488812 -5.463404 233 1 0 8.719597 0.711188 -5.463404 234 6 0 9.740964 1.600000 -7.160036 235 1 0 10.339347 0.712713 -7.388716 236 1 0 10.339347 2.487287 -7.388716 237 1 0 8.855934 1.600000 -7.805564 238 6 0 14.019752 1.600000 -2.960950 239 1 0 14.111215 0.711140 -2.319635 240 1 0 14.111215 2.488860 -2.319635 241 6 0 15.084222 1.600000 -4.044410 242 1 0 16.081949 1.600000 -3.592147 243 1 0 14.988536 2.487257 -4.677817 244 1 0 14.988536 0.712743 -4.677817 245 8 0 10.480149 1.600000 4.932243 246 8 0 12.725807 1.600000 3.641150 247 6 0 9.284622 1.600000 5.710256 248 1 0 8.683386 0.711216 5.469795 249 1 0 8.683386 2.488784 5.469795 250 6 0 14.000680 1.600000 3.003822 251 1 0 14.097361 2.488905 2.363316 252 1 0 14.097361 0.711095 2.363316 253 6 0 15.056501 1.600000 4.095801 254 1 0 16.057850 1.600000 3.651607 255 1 0 14.955578 0.712764 4.728395 256 1 0 14.955578 2.487236 4.728395 257 6 0 9.693183 1.600000 7.173110 258 1 0 10.289887 0.712638 7.405960 259 1 0 8.803520 1.600000 7.812119 260 1 0 10.289887 2.487362 7.405960 261 8 0 -8.980151 1.600000 -4.932243 262 8 0 -11.225809 1.600000 -3.641150 263 8 0 -9.012477 1.600000 4.914495 264 8 0 -11.249702 1.600000 3.608075 265 6 0 -12.519754 1.600000 2.960950 266 1 0 -12.611217 0.711140 2.319635 267 1 0 -12.611217 2.488860 2.319635 268 6 0 -7.822628 1.600000 5.699815 269 1 0 -7.219599 0.711188 5.463404 270 1 0 -7.219599 2.488812 5.463404 271 6 0 -13.584224 1.600000 4.044410 272 1 0 -13.488538 0.712743 4.677817 273 1 0 -14.581951 1.600000 3.592147 274 1 0 -13.488538 2.487257 4.677817 275 6 0 -8.240966 1.600000 7.160036 276 1 0 -7.355936 1.600000 7.805564 277 1 0 -8.839349 0.712713 7.388716 278 1 0 -8.839349 2.487287 7.388716 279 6 0 -12.500682 1.600000 -3.003822 280 1 0 -12.597363 2.488905 -2.363316 281 1 0 -12.597363 0.711095 -2.363316 282 6 0 -13.556503 1.600000 -4.095801 283 1 0 -13.455580 2.487236 -4.728395 284 1 0 -14.557851 1.600000 -3.651607 285 1 0 -13.455580 0.712764 -4.728395 286 6 0 -7.784624 1.600000 -5.710256 287 1 0 -7.183388 0.711216 -5.469795 288 1 0 -7.183388 2.488784 -5.469795 289 6 0 -8.193185 1.600000 -7.173110 290 1 0 -7.303522 1.600000 -7.812119 291 1 0 -8.789889 2.487362 -7.405960 292 1 0 -8.789889 0.712638 -7.405960 293 8 0 0.632611 1.600000 -6.301507 294 8 0 0.867387 1.600000 6.301507 295 6 0 -0.319673 1.600000 7.093780 296 1 0 -0.923594 0.711258 6.860877 297 1 0 -0.923594 2.488742 6.860877 298 6 0 0.105255 1.600000 8.551979 299 1 0 0.704183 0.712436 8.778670 300 1 0 -0.776783 1.600000 9.201459 301 1 0 0.704183 2.487564 8.778670 302 6 0 1.819671 1.600000 -7.093780 303 1 0 2.423592 2.488742 -6.860877 304 1 0 2.423592 0.711258 -6.860877 305 6 0 1.394743 1.600000 -8.551979 306 1 0 2.276781 1.600000 -9.201459 307 1 0 0.795815 2.487564 -8.778670 308 1 0 0.795815 0.712436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.2 long axis 2.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995603 -1.599999 -2.140381 2 6 0 -2.218739 -1.599999 -2.835913 3 6 0 -2.213958 -1.599999 -4.238706 4 6 0 -1.002203 -1.599999 -4.941665 5 6 0 0.213197 -1.599999 -4.252764 6 6 0 0.217302 -1.599999 -2.840662 7 6 0 1.447274 -1.599999 -2.120620 8 1 0 -6.863054 -1.599999 -2.457635 9 6 0 -6.903538 -1.599999 -1.375914 10 6 0 -6.911912 -1.599999 1.382692 11 6 0 -8.146017 -1.599999 -0.713356 12 6 0 -5.680334 -1.599999 -0.708299 13 6 0 -5.684504 -1.599999 0.722555 14 6 0 -8.150341 -1.599999 0.712430 15 1 0 -6.878643 -1.599999 2.464721 16 6 0 -9.409118 -1.599999 -1.446231 17 6 0 -11.857985 -1.599999 -2.865938 18 6 0 -9.440691 -1.599999 -2.863997 19 6 0 -10.635073 -1.599999 -0.739702 20 6 0 -11.841519 -1.599999 -1.484508 21 6 0 -10.623405 -1.599999 -3.576081 22 1 0 -8.512044 -1.599999 -3.415872 23 1 0 -12.788173 -1.599999 -0.964070 24 6 0 -10.639636 -1.599999 0.722172 25 6 0 -10.647156 -1.599999 3.558416 26 6 0 -11.850961 -1.599999 1.458963 27 6 0 -9.418372 -1.599999 1.436867 28 6 0 -9.459627 -1.599999 2.854438 29 6 0 -11.876858 -1.599999 2.840232 30 1 0 -12.794022 -1.599999 0.932137 31 1 0 -8.534436 -1.599999 3.412182 32 6 0 -4.467139 -1.599999 -1.449183 33 6 0 -3.444359 -1.599999 -2.107839 34 6 0 -4.474158 -1.599999 1.467957 35 6 0 -3.447275 -1.599999 2.120620 36 6 0 -2.217303 -1.599999 2.840662 37 6 0 0.213957 -1.599999 4.238706 38 6 0 -2.213198 -1.599999 4.252764 39 6 0 -1.004398 -1.599999 2.140381 40 6 0 0.218738 -1.599999 2.835913 41 6 0 -0.997798 -1.599999 4.941665 42 1 0 -3.160227 -1.599999 4.777153 43 1 0 -1.007842 -1.599999 1.058210 44 1 0 1.143669 -1.599999 4.796620 45 1 0 -0.992159 -1.599999 -1.058210 46 1 0 -3.143670 -1.599999 -4.796620 47 1 0 1.160226 -1.599999 -4.777153 48 6 0 2.474157 -1.599999 -1.467957 49 6 0 1.444358 -1.599999 2.107839 50 6 0 2.467138 -1.599999 1.449183 51 6 0 3.684503 -1.599999 -0.722555 52 6 0 6.146016 -1.599999 0.713356 53 6 0 3.680333 -1.599999 0.708299 54 6 0 4.911911 -1.599999 -1.382692 55 6 0 6.150340 -1.599999 -0.712430 56 6 0 4.903537 -1.599999 1.375914 57 1 0 4.878642 -1.599999 -2.464721 58 1 0 4.863053 -1.599999 2.457635 59 6 0 7.418371 -1.599999 -1.436867 60 6 0 9.876857 -1.599999 -2.840232 61 6 0 8.639635 -1.599999 -0.722172 62 6 0 7.459626 -1.599999 -2.854438 63 6 0 8.647155 -1.599999 -3.558416 64 6 0 9.850960 -1.599999 -1.458963 65 1 0 6.534435 -1.599999 -3.412182 66 1 0 10.794021 -1.599999 -0.932137 67 6 0 7.409117 -1.599999 1.446231 68 6 0 9.857984 -1.599999 2.865938 69 6 0 7.440690 -1.599999 2.863997 70 6 0 8.635072 -1.599999 0.739702 71 6 0 9.841518 -1.599999 1.484508 72 6 0 8.623404 -1.599999 3.576081 73 1 0 6.512043 -1.599999 3.415872 74 1 0 10.788172 -1.599999 0.964070 75 8 0 10.999700 -1.599999 -3.608075 76 8 0 8.762475 -1.599999 -4.914495 77 6 0 7.572627 -1.599999 -5.699815 78 1 0 6.969597 -0.711187 -5.463404 79 1 0 6.969597 -2.488811 -5.463404 80 6 0 7.990965 -1.599999 -7.160036 81 1 0 8.589348 -2.487286 -7.388716 82 1 0 8.589348 -0.712712 -7.388716 83 1 0 7.105934 -1.599999 -7.805564 84 6 0 12.269752 -1.599999 -2.960950 85 1 0 12.361215 -2.488859 -2.319635 86 1 0 12.361215 -0.711139 -2.319635 87 6 0 13.334222 -1.599999 -4.044410 88 1 0 14.331949 -1.599999 -3.592147 89 1 0 13.238536 -0.712742 -4.677817 90 1 0 13.238536 -2.487256 -4.677817 91 8 0 8.730149 -1.599999 4.932243 92 8 0 10.975808 -1.599999 3.641150 93 6 0 7.534622 -1.599999 5.710256 94 1 0 6.933387 -2.488783 5.469795 95 1 0 6.933387 -0.711215 5.469795 96 6 0 12.250681 -1.599999 3.003822 97 1 0 12.347362 -0.711094 2.363316 98 1 0 12.347362 -2.488904 2.363316 99 6 0 13.306502 -1.599999 4.095801 100 1 0 14.307850 -1.599999 3.651607 101 1 0 13.205579 -2.487235 4.728395 102 1 0 13.205579 -0.712763 4.728395 103 6 0 7.943184 -1.599999 7.173110 104 1 0 8.539887 -2.487361 7.405960 105 1 0 7.053521 -1.599999 7.812119 106 1 0 8.539887 -0.712637 7.405960 107 8 0 -10.730150 -1.599999 -4.932243 108 8 0 -12.975809 -1.599999 -3.641150 109 8 0 -10.762476 -1.599999 4.914495 110 8 0 -12.999701 -1.599999 3.608074 111 6 0 -14.269753 -1.599999 2.960950 112 1 0 -14.361216 -2.488859 2.319635 113 1 0 -14.361216 -0.711139 2.319635 114 6 0 -9.572628 -1.599999 5.699815 115 1 0 -8.969598 -2.488811 5.463404 116 1 0 -8.969598 -0.711187 5.463404 117 6 0 -15.334223 -1.599999 4.044410 118 1 0 -15.238537 -2.487256 4.677817 119 1 0 -16.331950 -1.599999 3.592147 120 1 0 -15.238537 -0.712742 4.677817 121 6 0 -9.990966 -1.599999 7.160036 122 1 0 -9.105935 -1.599999 7.805564 123 1 0 -10.589349 -2.487286 7.388716 124 1 0 -10.589349 -0.712712 7.388716 125 6 0 -14.250682 -1.599999 -3.003822 126 1 0 -14.347363 -0.711094 -2.363316 127 1 0 -14.347363 -2.488904 -2.363316 128 6 0 -15.306503 -1.599999 -4.095801 129 1 0 -15.205580 -0.712763 -4.728395 130 1 0 -16.307851 -1.599999 -3.651607 131 1 0 -15.205580 -2.487235 -4.728395 132 6 0 -9.534623 -1.599999 -5.710256 133 1 0 -8.933388 -2.488783 -5.469795 134 1 0 -8.933388 -0.711215 -5.469795 135 6 0 -9.943185 -1.599999 -7.173110 136 1 0 -9.053522 -1.599999 -7.812119 137 1 0 -10.539888 -0.712637 -7.405960 138 1 0 -10.539888 -2.487361 -7.405960 139 8 0 -1.117389 -1.599999 -6.301507 140 8 0 -0.882612 -1.599999 6.301507 141 6 0 -2.069673 -1.599999 7.093780 142 1 0 -2.673594 -2.488741 6.860877 143 1 0 -2.673594 -0.711257 6.860877 144 6 0 -1.644744 -1.599999 8.551979 145 1 0 -1.045816 -2.487563 8.778670 146 1 0 -2.526783 -1.599999 9.201459 147 1 0 -1.045816 -0.712435 8.778670 148 6 0 0.069672 -1.599999 -7.093780 149 1 0 0.673593 -0.711257 -6.860877 150 1 0 0.673593 -2.488741 -6.860877 151 6 0 -0.355257 -1.599999 -8.551979 152 1 0 0.526782 -1.599999 -9.201459 153 1 0 -0.954185 -0.712435 -8.778670 154 1 0 -0.954185 -2.487563 -8.778670 155 6 0 1.004398 1.599999 -2.140381 156 6 0 -0.218738 1.599999 -2.835913 157 6 0 -0.213957 1.599999 -4.238706 158 6 0 0.997798 1.599999 -4.941665 159 6 0 2.213198 1.599999 -4.252764 160 6 0 2.217303 1.599999 -2.840662 161 6 0 3.447275 1.599999 -2.120620 162 1 0 -4.863053 1.599999 -2.457635 163 6 0 -4.903537 1.599999 -1.375914 164 6 0 -4.911911 1.599999 1.382692 165 6 0 -6.146016 1.599999 -0.713356 166 6 0 -3.680333 1.599999 -0.708299 167 6 0 -3.684503 1.599999 0.722555 168 6 0 -6.150340 1.599999 0.712430 169 1 0 -4.878642 1.599999 2.464721 170 6 0 -7.409117 1.599999 -1.446231 171 6 0 -9.857984 1.599999 -2.865938 172 6 0 -7.440690 1.599999 -2.863997 173 6 0 -8.635072 1.599999 -0.739702 174 6 0 -9.841518 1.599999 -1.484508 175 6 0 -8.623404 1.599999 -3.576081 176 1 0 -6.512043 1.599999 -3.415872 177 1 0 -10.788172 1.599999 -0.964070 178 6 0 -8.639635 1.599999 0.722172 179 6 0 -8.647155 1.599999 3.558416 180 6 0 -9.850960 1.599999 1.458963 181 6 0 -7.418371 1.599999 1.436867 182 6 0 -7.459626 1.599999 2.854438 183 6 0 -9.876857 1.599999 2.840232 184 1 0 -10.794021 1.599999 0.932137 185 1 0 -6.534435 1.599999 3.412182 186 6 0 -2.467138 1.599999 -1.449183 187 6 0 -1.444358 1.599999 -2.107839 188 6 0 -2.474157 1.599999 1.467957 189 6 0 -1.447274 1.599999 2.120620 190 6 0 -0.217302 1.599999 2.840662 191 6 0 2.213958 1.599999 4.238706 192 6 0 -0.213197 1.599999 4.252764 193 6 0 0.995603 1.599999 2.140381 194 6 0 2.218739 1.599999 2.835913 195 6 0 1.002203 1.599999 4.941665 196 1 0 -1.160226 1.599999 4.777153 197 1 0 0.992159 1.599999 1.058210 198 1 0 3.143670 1.599999 4.796620 199 1 0 1.007842 1.599999 -1.058210 200 1 0 -1.143669 1.599999 -4.796620 201 1 0 3.160227 1.599999 -4.777153 202 6 0 4.474158 1.599999 -1.467957 203 6 0 3.444359 1.599999 2.107839 204 6 0 4.467139 1.599999 1.449183 205 6 0 5.684504 1.599999 -0.722555 206 6 0 8.146017 1.599999 0.713356 207 6 0 5.680334 1.599999 0.708299 208 6 0 6.911912 1.599999 -1.382692 209 6 0 8.150341 1.599999 -0.712430 210 6 0 6.903538 1.599999 1.375914 211 1 0 6.878643 1.599999 -2.464721 212 1 0 6.863054 1.599999 2.457635 213 6 0 9.418372 1.599999 -1.436867 214 6 0 11.876858 1.599999 -2.840232 215 6 0 10.639636 1.599999 -0.722172 216 6 0 9.459627 1.599999 -2.854438 217 6 0 10.647156 1.599999 -3.558416 218 6 0 11.850961 1.599999 -1.458963 219 1 0 8.534436 1.599999 -3.412182 220 1 0 12.794022 1.599999 -0.932137 221 6 0 9.409118 1.599999 1.446231 222 6 0 11.857985 1.599999 2.865938 223 6 0 9.440691 1.599999 2.863997 224 6 0 10.635073 1.599999 0.739702 225 6 0 11.841519 1.599999 1.484508 226 6 0 10.623405 1.599999 3.576081 227 1 0 8.512044 1.599999 3.415872 228 1 0 12.788173 1.599999 0.964070 229 8 0 12.999701 1.599999 -3.608074 230 8 0 10.762476 1.599999 -4.914495 231 6 0 9.572628 1.599999 -5.699815 232 1 0 8.969598 2.488811 -5.463404 233 1 0 8.969598 0.711187 -5.463404 234 6 0 9.990966 1.599999 -7.160036 235 1 0 10.589349 0.712712 -7.388716 236 1 0 10.589349 2.487286 -7.388716 237 1 0 9.105935 1.599999 -7.805564 238 6 0 14.269753 1.599999 -2.960950 239 1 0 14.361216 0.711139 -2.319635 240 1 0 14.361216 2.488859 -2.319635 241 6 0 15.334223 1.599999 -4.044410 242 1 0 16.331950 1.599999 -3.592147 243 1 0 15.238537 2.487256 -4.677817 244 1 0 15.238537 0.712742 -4.677817 245 8 0 10.730150 1.599999 4.932243 246 8 0 12.975809 1.599999 3.641150 247 6 0 9.534623 1.599999 5.710256 248 1 0 8.933388 0.711215 5.469795 249 1 0 8.933388 2.488783 5.469795 250 6 0 14.250682 1.599999 3.003822 251 1 0 14.347363 2.488904 2.363316 252 1 0 14.347363 0.711094 2.363316 253 6 0 15.306503 1.599999 4.095801 254 1 0 16.307851 1.599999 3.651607 255 1 0 15.205580 0.712763 4.728395 256 1 0 15.205580 2.487235 4.728395 257 6 0 9.943185 1.599999 7.173110 258 1 0 10.539888 0.712637 7.405960 259 1 0 9.053522 1.599999 7.812119 260 1 0 10.539888 2.487361 7.405960 261 8 0 -8.730149 1.599999 -4.932243 262 8 0 -10.975808 1.599999 -3.641150 263 8 0 -8.762475 1.599999 4.914495 264 8 0 -10.999700 1.599999 3.608075 265 6 0 -12.269752 1.599999 2.960950 266 1 0 -12.361215 0.711139 2.319635 267 1 0 -12.361215 2.488859 2.319635 268 6 0 -7.572627 1.599999 5.699815 269 1 0 -6.969597 0.711187 5.463404 270 1 0 -6.969597 2.488811 5.463404 271 6 0 -13.334222 1.599999 4.044410 272 1 0 -13.238536 0.712742 4.677817 273 1 0 -14.331949 1.599999 3.592147 274 1 0 -13.238536 2.487256 4.677817 275 6 0 -7.990965 1.599999 7.160036 276 1 0 -7.105934 1.599999 7.805564 277 1 0 -8.589348 0.712712 7.388716 278 1 0 -8.589348 2.487286 7.388716 279 6 0 -12.250681 1.599999 -3.003822 280 1 0 -12.347362 2.488904 -2.363316 281 1 0 -12.347362 0.711094 -2.363316 282 6 0 -13.306502 1.599999 -4.095801 283 1 0 -13.205579 2.487235 -4.728395 284 1 0 -14.307850 1.599999 -3.651607 285 1 0 -13.205579 0.712763 -4.728395 286 6 0 -7.534622 1.599999 -5.710256 287 1 0 -6.933387 0.711215 -5.469795 288 1 0 -6.933387 2.488783 -5.469795 289 6 0 -7.943184 1.599999 -7.173110 290 1 0 -7.053521 1.599999 -7.812119 291 1 0 -8.539887 2.487361 -7.405960 292 1 0 -8.539887 0.712637 -7.405960 293 8 0 0.882612 1.599999 -6.301507 294 8 0 1.117389 1.599999 6.301507 295 6 0 -0.069672 1.599999 7.093780 296 1 0 -0.673593 0.711257 6.860877 297 1 0 -0.673593 2.488741 6.860877 298 6 0 0.355257 1.599999 8.551979 299 1 0 0.954185 0.712435 8.778670 300 1 0 -0.526782 1.599999 9.201459 301 1 0 0.954185 2.487563 8.778670 302 6 0 2.069673 1.599999 -7.093780 303 1 0 2.673594 2.488741 -6.860877 304 1 0 2.673594 0.711257 -6.860877 305 6 0 1.644744 1.599999 -8.551979 306 1 0 2.526783 1.599999 -9.201459 307 1 0 1.045816 2.487563 -8.778670 308 1 0 1.045816 0.712435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.2 long axis 2.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245602 -1.600001 -2.140381 2 6 0 -2.468737 -1.600001 -2.835913 3 6 0 -2.463957 -1.600001 -4.238706 4 6 0 -1.252202 -1.600001 -4.941665 5 6 0 -0.036801 -1.600001 -4.252764 6 6 0 -0.032697 -1.600001 -2.840662 7 6 0 1.197275 -1.600001 -2.120620 8 1 0 -7.113052 -1.600001 -2.457635 9 6 0 -7.153537 -1.600001 -1.375914 10 6 0 -7.161910 -1.600001 1.382692 11 6 0 -8.396016 -1.600001 -0.713356 12 6 0 -5.930333 -1.600001 -0.708299 13 6 0 -5.934503 -1.600001 0.722555 14 6 0 -8.400340 -1.600001 0.712430 15 1 0 -7.128642 -1.600001 2.464721 16 6 0 -9.659116 -1.600001 -1.446231 17 6 0 -12.107984 -1.600001 -2.865938 18 6 0 -9.690690 -1.600001 -2.863997 19 6 0 -10.885072 -1.600001 -0.739702 20 6 0 -12.091518 -1.600001 -1.484508 21 6 0 -10.873404 -1.600001 -3.576081 22 1 0 -8.762043 -1.600001 -3.415872 23 1 0 -13.038172 -1.600001 -0.964070 24 6 0 -10.889634 -1.600001 0.722172 25 6 0 -10.897155 -1.600001 3.558416 26 6 0 -12.100959 -1.600001 1.458963 27 6 0 -9.668371 -1.600001 1.436867 28 6 0 -9.709626 -1.600001 2.854438 29 6 0 -12.126857 -1.600001 2.840232 30 1 0 -13.044020 -1.600001 0.932137 31 1 0 -8.784434 -1.600001 3.412182 32 6 0 -4.717138 -1.600001 -1.449183 33 6 0 -3.694358 -1.600001 -2.107839 34 6 0 -4.724157 -1.600001 1.467957 35 6 0 -3.697273 -1.600001 2.120620 36 6 0 -2.467302 -1.600001 2.840662 37 6 0 -0.036042 -1.600001 4.238706 38 6 0 -2.463197 -1.600001 4.252764 39 6 0 -1.254397 -1.600001 2.140381 40 6 0 -0.031261 -1.600001 2.835913 41 6 0 -1.247797 -1.600001 4.941665 42 1 0 -3.410226 -1.600001 4.777153 43 1 0 -1.257841 -1.600001 1.058210 44 1 0 0.893670 -1.600001 4.796620 45 1 0 -1.242158 -1.600001 -1.058210 46 1 0 -3.393669 -1.600001 -4.796620 47 1 0 0.910227 -1.600001 -4.777153 48 6 0 2.224158 -1.600001 -1.467957 49 6 0 1.194360 -1.600001 2.107839 50 6 0 2.217139 -1.600001 1.449183 51 6 0 3.434505 -1.600001 -0.722555 52 6 0 5.896017 -1.600001 0.713356 53 6 0 3.430334 -1.600001 0.708299 54 6 0 4.661912 -1.600001 -1.382692 55 6 0 5.900342 -1.600001 -0.712430 56 6 0 4.653539 -1.600001 1.375914 57 1 0 4.628644 -1.600001 -2.464721 58 1 0 4.613054 -1.600001 2.457635 59 6 0 7.168372 -1.600001 -1.436867 60 6 0 9.626859 -1.600001 -2.840232 61 6 0 8.389636 -1.600001 -0.722172 62 6 0 7.209628 -1.600001 -2.854438 63 6 0 8.397156 -1.600001 -3.558416 64 6 0 9.600961 -1.600001 -1.458963 65 1 0 6.284436 -1.600001 -3.412182 66 1 0 10.544022 -1.600001 -0.932137 67 6 0 7.159118 -1.600001 1.446231 68 6 0 9.607985 -1.600001 2.865938 69 6 0 7.190692 -1.600001 2.863997 70 6 0 8.385073 -1.600001 0.739702 71 6 0 9.591519 -1.600001 1.484508 72 6 0 8.373406 -1.600001 3.576081 73 1 0 6.262044 -1.600001 3.415872 74 1 0 10.538173 -1.600001 0.964070 75 8 0 10.749701 -1.600001 -3.608075 76 8 0 8.512476 -1.600001 -4.914495 77 6 0 7.322628 -1.600001 -5.699815 78 1 0 6.719598 -0.711189 -5.463404 79 1 0 6.719598 -2.488813 -5.463404 80 6 0 7.740966 -1.600001 -7.160036 81 1 0 8.339349 -2.487288 -7.388716 82 1 0 8.339349 -0.712714 -7.388716 83 1 0 6.855936 -1.600001 -7.805564 84 6 0 12.019754 -1.600001 -2.960950 85 1 0 12.111216 -2.488861 -2.319635 86 1 0 12.111216 -0.711141 -2.319635 87 6 0 13.084223 -1.600001 -4.044410 88 1 0 14.081950 -1.600001 -3.592147 89 1 0 12.988537 -0.712744 -4.677817 90 1 0 12.988537 -2.487258 -4.677817 91 8 0 8.480151 -1.600001 4.932243 92 8 0 10.725809 -1.600001 3.641150 93 6 0 7.284624 -1.600001 5.710256 94 1 0 6.683388 -2.488785 5.469795 95 1 0 6.683388 -0.711217 5.469795 96 6 0 12.000682 -1.600001 3.003822 97 1 0 12.097363 -0.711096 2.363316 98 1 0 12.097363 -2.488906 2.363316 99 6 0 13.056503 -1.600001 4.095801 100 1 0 14.057851 -1.600001 3.651607 101 1 0 12.955580 -2.487237 4.728395 102 1 0 12.955580 -0.712765 4.728395 103 6 0 7.693185 -1.600001 7.173110 104 1 0 8.289888 -2.487363 7.405960 105 1 0 6.803522 -1.600001 7.812119 106 1 0 8.289888 -0.712639 7.405960 107 8 0 -10.980149 -1.600001 -4.932243 108 8 0 -13.225807 -1.600001 -3.641150 109 8 0 -11.012475 -1.600001 4.914495 110 8 0 -13.249700 -1.600001 3.608074 111 6 0 -14.519752 -1.600001 2.960950 112 1 0 -14.611215 -2.488861 2.319635 113 1 0 -14.611215 -0.711141 2.319635 114 6 0 -9.822627 -1.600001 5.699815 115 1 0 -9.219597 -2.488813 5.463404 116 1 0 -9.219597 -0.711189 5.463404 117 6 0 -15.584222 -1.600001 4.044410 118 1 0 -15.488536 -2.487258 4.677817 119 1 0 -16.581949 -1.600001 3.592147 120 1 0 -15.488536 -0.712744 4.677817 121 6 0 -10.240965 -1.600001 7.160036 122 1 0 -9.355934 -1.600001 7.805564 123 1 0 -10.839347 -2.487288 7.388716 124 1 0 -10.839347 -0.712714 7.388716 125 6 0 -14.500681 -1.600001 -3.003822 126 1 0 -14.597362 -0.711096 -2.363316 127 1 0 -14.597362 -2.488906 -2.363316 128 6 0 -15.556502 -1.600001 -4.095801 129 1 0 -15.455579 -0.712765 -4.728395 130 1 0 -16.557850 -1.600001 -3.651607 131 1 0 -15.455579 -2.487237 -4.728395 132 6 0 -9.784622 -1.600001 -5.710256 133 1 0 -9.183386 -2.488785 -5.469795 134 1 0 -9.183386 -0.711217 -5.469795 135 6 0 -10.193183 -1.600001 -7.173110 136 1 0 -9.303520 -1.600001 -7.812119 137 1 0 -10.789887 -0.712639 -7.405960 138 1 0 -10.789887 -2.487363 -7.405960 139 8 0 -1.367387 -1.600001 -6.301507 140 8 0 -1.132611 -1.600001 6.301507 141 6 0 -2.319672 -1.600001 7.093780 142 1 0 -2.923593 -2.488743 6.860877 143 1 0 -2.923593 -0.711259 6.860877 144 6 0 -1.894743 -1.600001 8.551979 145 1 0 -1.295815 -2.487565 8.778670 146 1 0 -2.776781 -1.600001 9.201459 147 1 0 -1.295815 -0.712437 8.778670 148 6 0 -0.180327 -1.600001 -7.093780 149 1 0 0.423594 -0.711259 -6.860877 150 1 0 0.423594 -2.488743 -6.860877 151 6 0 -0.605255 -1.600001 -8.551979 152 1 0 0.276783 -1.600001 -9.201459 153 1 0 -1.204183 -0.712437 -8.778670 154 1 0 -1.204183 -2.487565 -8.778670 155 6 0 1.254397 1.600001 -2.140381 156 6 0 0.031261 1.600001 -2.835913 157 6 0 0.036042 1.600001 -4.238706 158 6 0 1.247797 1.600001 -4.941665 159 6 0 2.463197 1.600001 -4.252764 160 6 0 2.467302 1.600001 -2.840662 161 6 0 3.697273 1.600001 -2.120620 162 1 0 -4.613054 1.600001 -2.457635 163 6 0 -4.653539 1.600001 -1.375914 164 6 0 -4.661912 1.600001 1.382692 165 6 0 -5.896017 1.600001 -0.713356 166 6 0 -3.430334 1.600001 -0.708299 167 6 0 -3.434505 1.600001 0.722555 168 6 0 -5.900342 1.600001 0.712430 169 1 0 -4.628644 1.600001 2.464721 170 6 0 -7.159118 1.600001 -1.446231 171 6 0 -9.607985 1.600001 -2.865938 172 6 0 -7.190692 1.600001 -2.863997 173 6 0 -8.385073 1.600001 -0.739702 174 6 0 -9.591519 1.600001 -1.484508 175 6 0 -8.373406 1.600001 -3.576081 176 1 0 -6.262044 1.600001 -3.415872 177 1 0 -10.538173 1.600001 -0.964070 178 6 0 -8.389636 1.600001 0.722172 179 6 0 -8.397156 1.600001 3.558416 180 6 0 -9.600961 1.600001 1.458963 181 6 0 -7.168372 1.600001 1.436867 182 6 0 -7.209628 1.600001 2.854438 183 6 0 -9.626859 1.600001 2.840232 184 1 0 -10.544022 1.600001 0.932137 185 1 0 -6.284436 1.600001 3.412182 186 6 0 -2.217139 1.600001 -1.449183 187 6 0 -1.194360 1.600001 -2.107839 188 6 0 -2.224158 1.600001 1.467957 189 6 0 -1.197275 1.600001 2.120620 190 6 0 0.032697 1.600001 2.840662 191 6 0 2.463957 1.600001 4.238706 192 6 0 0.036801 1.600001 4.252764 193 6 0 1.245602 1.600001 2.140381 194 6 0 2.468737 1.600001 2.835913 195 6 0 1.252202 1.600001 4.941665 196 1 0 -0.910227 1.600001 4.777153 197 1 0 1.242158 1.600001 1.058210 198 1 0 3.393669 1.600001 4.796620 199 1 0 1.257841 1.600001 -1.058210 200 1 0 -0.893670 1.600001 -4.796620 201 1 0 3.410226 1.600001 -4.777153 202 6 0 4.724157 1.600001 -1.467957 203 6 0 3.694358 1.600001 2.107839 204 6 0 4.717138 1.600001 1.449183 205 6 0 5.934503 1.600001 -0.722555 206 6 0 8.396016 1.600001 0.713356 207 6 0 5.930333 1.600001 0.708299 208 6 0 7.161910 1.600001 -1.382692 209 6 0 8.400340 1.600001 -0.712430 210 6 0 7.153537 1.600001 1.375914 211 1 0 7.128642 1.600001 -2.464721 212 1 0 7.113052 1.600001 2.457635 213 6 0 9.668371 1.600001 -1.436867 214 6 0 12.126857 1.600001 -2.840232 215 6 0 10.889634 1.600001 -0.722172 216 6 0 9.709626 1.600001 -2.854438 217 6 0 10.897155 1.600001 -3.558416 218 6 0 12.100959 1.600001 -1.458963 219 1 0 8.784434 1.600001 -3.412182 220 1 0 13.044020 1.600001 -0.932137 221 6 0 9.659116 1.600001 1.446231 222 6 0 12.107984 1.600001 2.865938 223 6 0 9.690690 1.600001 2.863997 224 6 0 10.885072 1.600001 0.739702 225 6 0 12.091518 1.600001 1.484508 226 6 0 10.873404 1.600001 3.576081 227 1 0 8.762043 1.600001 3.415872 228 1 0 13.038172 1.600001 0.964070 229 8 0 13.249700 1.600001 -3.608074 230 8 0 11.012475 1.600001 -4.914495 231 6 0 9.822627 1.600001 -5.699815 232 1 0 9.219597 2.488813 -5.463404 233 1 0 9.219597 0.711189 -5.463404 234 6 0 10.240965 1.600001 -7.160036 235 1 0 10.839347 0.712714 -7.388716 236 1 0 10.839347 2.487288 -7.388716 237 1 0 9.355934 1.600001 -7.805564 238 6 0 14.519752 1.600001 -2.960950 239 1 0 14.611215 0.711141 -2.319635 240 1 0 14.611215 2.488861 -2.319635 241 6 0 15.584222 1.600001 -4.044410 242 1 0 16.581949 1.600001 -3.592147 243 1 0 15.488536 2.487258 -4.677817 244 1 0 15.488536 0.712744 -4.677817 245 8 0 10.980149 1.600001 4.932243 246 8 0 13.225807 1.600001 3.641150 247 6 0 9.784622 1.600001 5.710256 248 1 0 9.183386 0.711217 5.469795 249 1 0 9.183386 2.488785 5.469795 250 6 0 14.500681 1.600001 3.003822 251 1 0 14.597362 2.488906 2.363316 252 1 0 14.597362 0.711096 2.363316 253 6 0 15.556502 1.600001 4.095801 254 1 0 16.557850 1.600001 3.651607 255 1 0 15.455579 0.712765 4.728395 256 1 0 15.455579 2.487237 4.728395 257 6 0 10.193183 1.600001 7.173110 258 1 0 10.789887 0.712639 7.405960 259 1 0 9.303520 1.600001 7.812119 260 1 0 10.789887 2.487363 7.405960 261 8 0 -8.480151 1.600001 -4.932243 262 8 0 -10.725809 1.600001 -3.641150 263 8 0 -8.512476 1.600001 4.914495 264 8 0 -10.749701 1.600001 3.608075 265 6 0 -12.019754 1.600001 2.960950 266 1 0 -12.111216 0.711141 2.319635 267 1 0 -12.111216 2.488861 2.319635 268 6 0 -7.322628 1.600001 5.699815 269 1 0 -6.719598 0.711189 5.463404 270 1 0 -6.719598 2.488813 5.463404 271 6 0 -13.084223 1.600001 4.044410 272 1 0 -12.988537 0.712744 4.677817 273 1 0 -14.081950 1.600001 3.592147 274 1 0 -12.988537 2.487258 4.677817 275 6 0 -7.740966 1.600001 7.160036 276 1 0 -6.855936 1.600001 7.805564 277 1 0 -8.339349 0.712714 7.388716 278 1 0 -8.339349 2.487288 7.388716 279 6 0 -12.000682 1.600001 -3.003822 280 1 0 -12.097363 2.488906 -2.363316 281 1 0 -12.097363 0.711096 -2.363316 282 6 0 -13.056503 1.600001 -4.095801 283 1 0 -12.955580 2.487237 -4.728395 284 1 0 -14.057851 1.600001 -3.651607 285 1 0 -12.955580 0.712765 -4.728395 286 6 0 -7.284624 1.600001 -5.710256 287 1 0 -6.683388 0.711217 -5.469795 288 1 0 -6.683388 2.488785 -5.469795 289 6 0 -7.693185 1.600001 -7.173110 290 1 0 -6.803522 1.600001 -7.812119 291 1 0 -8.289888 2.487363 -7.405960 292 1 0 -8.289888 0.712639 -7.405960 293 8 0 1.132611 1.600001 -6.301507 294 8 0 1.367387 1.600001 6.301507 295 6 0 0.180327 1.600001 7.093780 296 1 0 -0.423594 0.711259 6.860877 297 1 0 -0.423594 2.488743 6.860877 298 6 0 0.605255 1.600001 8.551979 299 1 0 1.204183 0.712437 8.778670 300 1 0 -0.276783 1.600001 9.201459 301 1 0 1.204183 2.487565 8.778670 302 6 0 2.319672 1.600001 -7.093780 303 1 0 2.923593 2.488743 -6.860877 304 1 0 2.923593 0.711259 -6.860877 305 6 0 1.894743 1.600001 -8.551979 306 1 0 2.776781 1.600001 -9.201459 307 1 0 1.295815 2.487565 -8.778670 308 1 0 1.295815 0.712437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.2 long axis 3.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495603 -1.599999 -2.140381 2 6 0 -2.718738 -1.599999 -2.835913 3 6 0 -2.713958 -1.599999 -4.238706 4 6 0 -1.502203 -1.599999 -4.941665 5 6 0 -0.286803 -1.599999 -4.252764 6 6 0 -0.282698 -1.599999 -2.840662 7 6 0 0.947274 -1.599999 -2.120620 8 1 0 -7.363053 -1.599999 -2.457635 9 6 0 -7.403538 -1.599999 -1.375914 10 6 0 -7.411911 -1.599999 1.382692 11 6 0 -8.646017 -1.599999 -0.713356 12 6 0 -6.180334 -1.599999 -0.708299 13 6 0 -6.184504 -1.599999 0.722555 14 6 0 -8.650341 -1.599999 0.712430 15 1 0 -7.378643 -1.599999 2.464721 16 6 0 -9.909117 -1.599999 -1.446231 17 6 0 -12.357985 -1.599999 -2.865938 18 6 0 -9.940691 -1.599999 -2.863997 19 6 0 -11.135073 -1.599999 -0.739702 20 6 0 -12.341519 -1.599999 -1.484508 21 6 0 -11.123405 -1.599999 -3.576081 22 1 0 -9.012044 -1.599999 -3.415872 23 1 0 -13.288173 -1.599999 -0.964070 24 6 0 -11.139635 -1.599999 0.722172 25 6 0 -11.147156 -1.599999 3.558416 26 6 0 -12.350961 -1.599999 1.458963 27 6 0 -9.918372 -1.599999 1.436867 28 6 0 -9.959627 -1.599999 2.854438 29 6 0 -12.376858 -1.599999 2.840232 30 1 0 -13.294022 -1.599999 0.932137 31 1 0 -9.034436 -1.599999 3.412182 32 6 0 -4.967139 -1.599999 -1.449183 33 6 0 -3.944359 -1.599999 -2.107839 34 6 0 -4.974158 -1.599999 1.467957 35 6 0 -3.947275 -1.599999 2.120620 36 6 0 -2.717303 -1.599999 2.840662 37 6 0 -0.286043 -1.599999 4.238706 38 6 0 -2.713198 -1.599999 4.252764 39 6 0 -1.504398 -1.599999 2.140381 40 6 0 -0.281262 -1.599999 2.835913 41 6 0 -1.497798 -1.599999 4.941665 42 1 0 -3.660227 -1.599999 4.777153 43 1 0 -1.507842 -1.599999 1.058210 44 1 0 0.643669 -1.599999 4.796620 45 1 0 -1.492159 -1.599999 -1.058210 46 1 0 -3.643670 -1.599999 -4.796620 47 1 0 0.660226 -1.599999 -4.777153 48 6 0 1.974157 -1.599999 -1.467957 49 6 0 0.944358 -1.599999 2.107839 50 6 0 1.967138 -1.599999 1.449183 51 6 0 3.184503 -1.599999 -0.722555 52 6 0 5.646016 -1.599999 0.713356 53 6 0 3.180333 -1.599999 0.708299 54 6 0 4.411911 -1.599999 -1.382692 55 6 0 5.650340 -1.599999 -0.712430 56 6 0 4.403537 -1.599999 1.375914 57 1 0 4.378642 -1.599999 -2.464721 58 1 0 4.363053 -1.599999 2.457635 59 6 0 6.918371 -1.599999 -1.436867 60 6 0 9.376857 -1.599999 -2.840232 61 6 0 8.139635 -1.599999 -0.722172 62 6 0 6.959627 -1.599999 -2.854438 63 6 0 8.147155 -1.599999 -3.558416 64 6 0 9.350960 -1.599999 -1.458963 65 1 0 6.034435 -1.599999 -3.412182 66 1 0 10.294021 -1.599999 -0.932137 67 6 0 6.909117 -1.599999 1.446231 68 6 0 9.357984 -1.599999 2.865938 69 6 0 6.940690 -1.599999 2.863997 70 6 0 8.135072 -1.599999 0.739702 71 6 0 9.341518 -1.599999 1.484508 72 6 0 8.123404 -1.599999 3.576081 73 1 0 6.012043 -1.599999 3.415872 74 1 0 10.288172 -1.599999 0.964070 75 8 0 10.499700 -1.599999 -3.608075 76 8 0 8.262475 -1.599999 -4.914495 77 6 0 7.072627 -1.599999 -5.699815 78 1 0 6.469597 -0.711187 -5.463404 79 1 0 6.469597 -2.488811 -5.463404 80 6 0 7.490965 -1.599999 -7.160036 81 1 0 8.089348 -2.487286 -7.388716 82 1 0 8.089348 -0.712712 -7.388716 83 1 0 6.605935 -1.599999 -7.805564 84 6 0 11.769752 -1.599999 -2.960950 85 1 0 11.861215 -2.488859 -2.319635 86 1 0 11.861215 -0.711139 -2.319635 87 6 0 12.834222 -1.599999 -4.044410 88 1 0 13.831949 -1.599999 -3.592147 89 1 0 12.738536 -0.712742 -4.677817 90 1 0 12.738536 -2.487256 -4.677817 91 8 0 8.230150 -1.599999 4.932243 92 8 0 10.475808 -1.599999 3.641150 93 6 0 7.034623 -1.599999 5.710256 94 1 0 6.433387 -2.488783 5.469795 95 1 0 6.433387 -0.711215 5.469795 96 6 0 11.750681 -1.599999 3.003822 97 1 0 11.847362 -0.711094 2.363316 98 1 0 11.847362 -2.488904 2.363316 99 6 0 12.806502 -1.599999 4.095801 100 1 0 13.807850 -1.599999 3.651607 101 1 0 12.705579 -2.487235 4.728395 102 1 0 12.705579 -0.712763 4.728395 103 6 0 7.443184 -1.599999 7.173110 104 1 0 8.039887 -2.487361 7.405960 105 1 0 6.553521 -1.599999 7.812119 106 1 0 8.039887 -0.712637 7.405960 107 8 0 -11.230150 -1.599999 -4.932243 108 8 0 -13.475808 -1.599999 -3.641150 109 8 0 -11.262476 -1.599999 4.914495 110 8 0 -13.499701 -1.599999 3.608074 111 6 0 -14.769753 -1.599999 2.960950 112 1 0 -14.861216 -2.488859 2.319635 113 1 0 -14.861216 -0.711139 2.319635 114 6 0 -10.072628 -1.599999 5.699815 115 1 0 -9.469598 -2.488811 5.463404 116 1 0 -9.469598 -0.711187 5.463404 117 6 0 -15.834223 -1.599999 4.044410 118 1 0 -15.738537 -2.487256 4.677817 119 1 0 -16.831950 -1.599999 3.592147 120 1 0 -15.738537 -0.712742 4.677817 121 6 0 -10.490966 -1.599999 7.160036 122 1 0 -9.605935 -1.599999 7.805564 123 1 0 -11.089348 -2.487286 7.388716 124 1 0 -11.089348 -0.712712 7.388716 125 6 0 -14.750682 -1.599999 -3.003822 126 1 0 -14.847363 -0.711094 -2.363316 127 1 0 -14.847363 -2.488904 -2.363316 128 6 0 -15.806503 -1.599999 -4.095801 129 1 0 -15.705580 -0.712763 -4.728395 130 1 0 -16.807851 -1.599999 -3.651607 131 1 0 -15.705580 -2.487235 -4.728395 132 6 0 -10.034623 -1.599999 -5.710256 133 1 0 -9.433388 -2.488783 -5.469795 134 1 0 -9.433388 -0.711215 -5.469795 135 6 0 -10.443184 -1.599999 -7.173110 136 1 0 -9.553521 -1.599999 -7.812119 137 1 0 -11.039888 -0.712637 -7.405960 138 1 0 -11.039888 -2.487361 -7.405960 139 8 0 -1.617388 -1.599999 -6.301507 140 8 0 -1.382612 -1.599999 6.301507 141 6 0 -2.569673 -1.599999 7.093780 142 1 0 -3.173594 -2.488741 6.860877 143 1 0 -3.173594 -0.711257 6.860877 144 6 0 -2.144744 -1.599999 8.551979 145 1 0 -1.545816 -2.487563 8.778670 146 1 0 -3.026782 -1.599999 9.201459 147 1 0 -1.545816 -0.712435 8.778670 148 6 0 -0.430328 -1.599999 -7.093780 149 1 0 0.173593 -0.711257 -6.860877 150 1 0 0.173593 -2.488741 -6.860877 151 6 0 -0.855257 -1.599999 -8.551979 152 1 0 0.026782 -1.599999 -9.201459 153 1 0 -1.454185 -0.712435 -8.778670 154 1 0 -1.454185 -2.487563 -8.778670 155 6 0 1.504398 1.599999 -2.140381 156 6 0 0.281262 1.599999 -2.835913 157 6 0 0.286043 1.599999 -4.238706 158 6 0 1.497798 1.599999 -4.941665 159 6 0 2.713198 1.599999 -4.252764 160 6 0 2.717303 1.599999 -2.840662 161 6 0 3.947275 1.599999 -2.120620 162 1 0 -4.363053 1.599999 -2.457635 163 6 0 -4.403537 1.599999 -1.375914 164 6 0 -4.411911 1.599999 1.382692 165 6 0 -5.646016 1.599999 -0.713356 166 6 0 -3.180333 1.599999 -0.708299 167 6 0 -3.184503 1.599999 0.722555 168 6 0 -5.650340 1.599999 0.712430 169 1 0 -4.378642 1.599999 2.464721 170 6 0 -6.909117 1.599999 -1.446231 171 6 0 -9.357984 1.599999 -2.865938 172 6 0 -6.940690 1.599999 -2.863997 173 6 0 -8.135072 1.599999 -0.739702 174 6 0 -9.341518 1.599999 -1.484508 175 6 0 -8.123404 1.599999 -3.576081 176 1 0 -6.012043 1.599999 -3.415872 177 1 0 -10.288172 1.599999 -0.964070 178 6 0 -8.139635 1.599999 0.722172 179 6 0 -8.147155 1.599999 3.558416 180 6 0 -9.350960 1.599999 1.458963 181 6 0 -6.918371 1.599999 1.436867 182 6 0 -6.959627 1.599999 2.854438 183 6 0 -9.376857 1.599999 2.840232 184 1 0 -10.294021 1.599999 0.932137 185 1 0 -6.034435 1.599999 3.412182 186 6 0 -1.967138 1.599999 -1.449183 187 6 0 -0.944358 1.599999 -2.107839 188 6 0 -1.974157 1.599999 1.467957 189 6 0 -0.947274 1.599999 2.120620 190 6 0 0.282698 1.599999 2.840662 191 6 0 2.713958 1.599999 4.238706 192 6 0 0.286803 1.599999 4.252764 193 6 0 1.495603 1.599999 2.140381 194 6 0 2.718738 1.599999 2.835913 195 6 0 1.502203 1.599999 4.941665 196 1 0 -0.660226 1.599999 4.777153 197 1 0 1.492159 1.599999 1.058210 198 1 0 3.643670 1.599999 4.796620 199 1 0 1.507842 1.599999 -1.058210 200 1 0 -0.643669 1.599999 -4.796620 201 1 0 3.660227 1.599999 -4.777153 202 6 0 4.974158 1.599999 -1.467957 203 6 0 3.944359 1.599999 2.107839 204 6 0 4.967139 1.599999 1.449183 205 6 0 6.184504 1.599999 -0.722555 206 6 0 8.646017 1.599999 0.713356 207 6 0 6.180334 1.599999 0.708299 208 6 0 7.411911 1.599999 -1.382692 209 6 0 8.650341 1.599999 -0.712430 210 6 0 7.403538 1.599999 1.375914 211 1 0 7.378643 1.599999 -2.464721 212 1 0 7.363053 1.599999 2.457635 213 6 0 9.918372 1.599999 -1.436867 214 6 0 12.376858 1.599999 -2.840232 215 6 0 11.139635 1.599999 -0.722172 216 6 0 9.959627 1.599999 -2.854438 217 6 0 11.147156 1.599999 -3.558416 218 6 0 12.350961 1.599999 -1.458963 219 1 0 9.034436 1.599999 -3.412182 220 1 0 13.294022 1.599999 -0.932137 221 6 0 9.909117 1.599999 1.446231 222 6 0 12.357985 1.599999 2.865938 223 6 0 9.940691 1.599999 2.863997 224 6 0 11.135073 1.599999 0.739702 225 6 0 12.341519 1.599999 1.484508 226 6 0 11.123405 1.599999 3.576081 227 1 0 9.012044 1.599999 3.415872 228 1 0 13.288173 1.599999 0.964070 229 8 0 13.499701 1.599999 -3.608074 230 8 0 11.262476 1.599999 -4.914495 231 6 0 10.072628 1.599999 -5.699815 232 1 0 9.469598 2.488811 -5.463404 233 1 0 9.469598 0.711187 -5.463404 234 6 0 10.490966 1.599999 -7.160036 235 1 0 11.089348 0.712712 -7.388716 236 1 0 11.089348 2.487286 -7.388716 237 1 0 9.605935 1.599999 -7.805564 238 6 0 14.769753 1.599999 -2.960950 239 1 0 14.861216 0.711139 -2.319635 240 1 0 14.861216 2.488859 -2.319635 241 6 0 15.834223 1.599999 -4.044410 242 1 0 16.831950 1.599999 -3.592147 243 1 0 15.738537 2.487256 -4.677817 244 1 0 15.738537 0.712742 -4.677817 245 8 0 11.230150 1.599999 4.932243 246 8 0 13.475808 1.599999 3.641150 247 6 0 10.034623 1.599999 5.710256 248 1 0 9.433388 0.711215 5.469795 249 1 0 9.433388 2.488783 5.469795 250 6 0 14.750682 1.599999 3.003822 251 1 0 14.847363 2.488904 2.363316 252 1 0 14.847363 0.711094 2.363316 253 6 0 15.806503 1.599999 4.095801 254 1 0 16.807851 1.599999 3.651607 255 1 0 15.705580 0.712763 4.728395 256 1 0 15.705580 2.487235 4.728395 257 6 0 10.443184 1.599999 7.173110 258 1 0 11.039888 0.712637 7.405960 259 1 0 9.553521 1.599999 7.812119 260 1 0 11.039888 2.487361 7.405960 261 8 0 -8.230150 1.599999 -4.932243 262 8 0 -10.475808 1.599999 -3.641150 263 8 0 -8.262475 1.599999 4.914495 264 8 0 -10.499700 1.599999 3.608075 265 6 0 -11.769752 1.599999 2.960950 266 1 0 -11.861215 0.711139 2.319635 267 1 0 -11.861215 2.488859 2.319635 268 6 0 -7.072627 1.599999 5.699815 269 1 0 -6.469597 0.711187 5.463404 270 1 0 -6.469597 2.488811 5.463404 271 6 0 -12.834222 1.599999 4.044410 272 1 0 -12.738536 0.712742 4.677817 273 1 0 -13.831949 1.599999 3.592147 274 1 0 -12.738536 2.487256 4.677817 275 6 0 -7.490965 1.599999 7.160036 276 1 0 -6.605935 1.599999 7.805564 277 1 0 -8.089348 0.712712 7.388716 278 1 0 -8.089348 2.487286 7.388716 279 6 0 -11.750681 1.599999 -3.003822 280 1 0 -11.847362 2.488904 -2.363316 281 1 0 -11.847362 0.711094 -2.363316 282 6 0 -12.806502 1.599999 -4.095801 283 1 0 -12.705579 2.487235 -4.728395 284 1 0 -13.807850 1.599999 -3.651607 285 1 0 -12.705579 0.712763 -4.728395 286 6 0 -7.034623 1.599999 -5.710256 287 1 0 -6.433387 0.711215 -5.469795 288 1 0 -6.433387 2.488783 -5.469795 289 6 0 -7.443184 1.599999 -7.173110 290 1 0 -6.553521 1.599999 -7.812119 291 1 0 -8.039887 2.487361 -7.405960 292 1 0 -8.039887 0.712637 -7.405960 293 8 0 1.382612 1.599999 -6.301507 294 8 0 1.617388 1.599999 6.301507 295 6 0 0.430328 1.599999 7.093780 296 1 0 -0.173593 0.711257 6.860877 297 1 0 -0.173593 2.488741 6.860877 298 6 0 0.855257 1.599999 8.551979 299 1 0 1.454185 0.712435 8.778670 300 1 0 -0.026782 1.599999 9.201459 301 1 0 1.454185 2.487563 8.778670 302 6 0 2.569673 1.599999 -7.093780 303 1 0 3.173594 2.488741 -6.860877 304 1 0 3.173594 0.711257 -6.860877 305 6 0 2.144744 1.599999 -8.551979 306 1 0 3.026782 1.599999 -9.201459 307 1 0 1.545816 2.487563 -8.778670 308 1 0 1.545816 0.712435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.2 long axis 3.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745603 -1.599999 -2.140381 2 6 0 -2.968739 -1.599999 -2.835913 3 6 0 -2.963958 -1.599999 -4.238706 4 6 0 -1.752203 -1.599999 -4.941665 5 6 0 -0.536803 -1.599999 -4.252764 6 6 0 -0.532699 -1.599999 -2.840662 7 6 0 0.697273 -1.599999 -2.120620 8 1 0 -7.613054 -1.599999 -2.457635 9 6 0 -7.653539 -1.599999 -1.375914 10 6 0 -7.661912 -1.599999 1.382692 11 6 0 -8.896017 -1.599999 -0.713356 12 6 0 -6.430335 -1.599999 -0.708299 13 6 0 -6.434505 -1.599999 0.722555 14 6 0 -8.900342 -1.599999 0.712430 15 1 0 -7.628644 -1.599999 2.464721 16 6 0 -10.159118 -1.599999 -1.446231 17 6 0 -12.607986 -1.599999 -2.865938 18 6 0 -10.190692 -1.599999 -2.863997 19 6 0 -11.385074 -1.599999 -0.739702 20 6 0 -12.591520 -1.599999 -1.484508 21 6 0 -11.373406 -1.599999 -3.576081 22 1 0 -9.262045 -1.599999 -3.415872 23 1 0 -13.538173 -1.599999 -0.964070 24 6 0 -11.389636 -1.599999 0.722172 25 6 0 -11.397157 -1.599999 3.558416 26 6 0 -12.600961 -1.599999 1.458963 27 6 0 -10.168372 -1.599999 1.436867 28 6 0 -10.209628 -1.599999 2.854438 29 6 0 -12.626859 -1.599999 2.840232 30 1 0 -13.544022 -1.599999 0.932137 31 1 0 -9.284436 -1.599999 3.412182 32 6 0 -5.217139 -1.599999 -1.449183 33 6 0 -4.194360 -1.599999 -2.107839 34 6 0 -5.224158 -1.599999 1.467957 35 6 0 -4.197275 -1.599999 2.120620 36 6 0 -2.967303 -1.599999 2.840662 37 6 0 -0.536044 -1.599999 4.238706 38 6 0 -2.963199 -1.599999 4.252764 39 6 0 -1.754399 -1.599999 2.140381 40 6 0 -0.531263 -1.599999 2.835913 41 6 0 -1.747799 -1.599999 4.941665 42 1 0 -3.910228 -1.599999 4.777153 43 1 0 -1.757842 -1.599999 1.058210 44 1 0 0.393668 -1.599999 4.796620 45 1 0 -1.742160 -1.599999 -1.058210 46 1 0 -3.893670 -1.599999 -4.796620 47 1 0 0.410226 -1.599999 -4.777153 48 6 0 1.724156 -1.599999 -1.467957 49 6 0 0.694358 -1.599999 2.107839 50 6 0 1.717137 -1.599999 1.449183 51 6 0 2.934503 -1.599999 -0.722555 52 6 0 5.396015 -1.599999 0.713356 53 6 0 2.930333 -1.599999 0.708299 54 6 0 4.161910 -1.599999 -1.382692 55 6 0 5.400340 -1.599999 -0.712430 56 6 0 4.153537 -1.599999 1.375914 57 1 0 4.128642 -1.599999 -2.464721 58 1 0 4.113052 -1.599999 2.457635 59 6 0 6.668370 -1.599999 -1.436867 60 6 0 9.126857 -1.599999 -2.840232 61 6 0 7.889634 -1.599999 -0.722172 62 6 0 6.709626 -1.599999 -2.854438 63 6 0 7.897155 -1.599999 -3.558416 64 6 0 9.100959 -1.599999 -1.458963 65 1 0 5.784434 -1.599999 -3.412182 66 1 0 10.044020 -1.599999 -0.932137 67 6 0 6.659116 -1.599999 1.446231 68 6 0 9.107984 -1.599999 2.865938 69 6 0 6.690690 -1.599999 2.863997 70 6 0 7.885072 -1.599999 0.739702 71 6 0 9.091518 -1.599999 1.484508 72 6 0 7.873404 -1.599999 3.576081 73 1 0 5.762043 -1.599999 3.415872 74 1 0 10.038171 -1.599999 0.964070 75 8 0 10.249700 -1.599999 -3.608075 76 8 0 8.012475 -1.599999 -4.914495 77 6 0 6.822626 -1.599999 -5.699815 78 1 0 6.219597 -0.711187 -5.463404 79 1 0 6.219597 -2.488811 -5.463404 80 6 0 7.240964 -1.599999 -7.160036 81 1 0 7.839347 -2.487286 -7.388716 82 1 0 7.839347 -0.712712 -7.388716 83 1 0 6.355934 -1.599999 -7.805564 84 6 0 11.519752 -1.599999 -2.960950 85 1 0 11.611215 -2.488859 -2.319635 86 1 0 11.611215 -0.711139 -2.319635 87 6 0 12.584222 -1.599999 -4.044410 88 1 0 13.581949 -1.599999 -3.592147 89 1 0 12.488536 -0.712742 -4.677817 90 1 0 12.488536 -2.487256 -4.677817 91 8 0 7.980149 -1.599999 4.932243 92 8 0 10.225807 -1.599999 3.641150 93 6 0 6.784622 -1.599999 5.710256 94 1 0 6.183386 -2.488783 5.469795 95 1 0 6.183386 -0.711215 5.469795 96 6 0 11.500680 -1.599999 3.003822 97 1 0 11.597361 -0.711094 2.363316 98 1 0 11.597361 -2.488904 2.363316 99 6 0 12.556501 -1.599999 4.095801 100 1 0 13.557850 -1.599999 3.651607 101 1 0 12.455578 -2.487235 4.728395 102 1 0 12.455578 -0.712763 4.728395 103 6 0 7.193183 -1.599999 7.173110 104 1 0 7.789887 -2.487361 7.405960 105 1 0 6.303520 -1.599999 7.812119 106 1 0 7.789887 -0.712637 7.405960 107 8 0 -11.480151 -1.599999 -4.932243 108 8 0 -13.725809 -1.599999 -3.641150 109 8 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1.704185 0.712435 8.778670 300 1 0 0.223219 1.599999 9.201459 301 1 0 1.704185 2.487563 8.778670 302 6 0 2.819673 1.599999 -7.093780 303 1 0 3.423594 2.488741 -6.860877 304 1 0 3.423594 0.711257 -6.860877 305 6 0 2.394745 1.599999 -8.551979 306 1 0 3.276783 1.599999 -9.201459 307 1 0 1.795817 2.487563 -8.778670 308 1 0 1.795817 0.712435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.2 long axis 4.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995603 -1.599999 -2.140381 2 6 0 -3.218738 -1.599999 -2.835913 3 6 0 -3.213958 -1.599999 -4.238706 4 6 0 -2.002203 -1.599999 -4.941665 5 6 0 -0.786803 -1.599999 -4.252764 6 6 0 -0.782698 -1.599999 -2.840662 7 6 0 0.447274 -1.599999 -2.120620 8 1 0 -7.863053 -1.599999 -2.457635 9 6 0 -7.903538 -1.599999 -1.375914 10 6 0 -7.911911 -1.599999 1.382692 11 6 0 -9.146017 -1.599999 -0.713356 12 6 0 -6.680334 -1.599999 -0.708299 13 6 0 -6.684504 -1.599999 0.722555 14 6 0 -9.150341 -1.599999 0.712430 15 1 0 -7.878643 -1.599999 2.464721 16 6 0 -10.409117 -1.599999 -1.446231 17 6 0 -12.857985 -1.599999 -2.865938 18 6 0 -10.440691 -1.599999 -2.863997 19 6 0 -11.635073 -1.599999 -0.739702 20 6 0 -12.841519 -1.599999 -1.484508 21 6 0 -11.623405 -1.599999 -3.576081 22 1 0 -9.512044 -1.599999 -3.415872 23 1 0 -13.788173 -1.599999 -0.964070 24 6 0 -11.639635 -1.599999 0.722172 25 6 0 -11.647156 -1.599999 3.558416 26 6 0 -12.850961 -1.599999 1.458963 27 6 0 -10.418372 -1.599999 1.436867 28 6 0 -10.459627 -1.599999 2.854438 29 6 0 -12.876858 -1.599999 2.840232 30 1 0 -13.794022 -1.599999 0.932137 31 1 0 -9.534436 -1.599999 3.412182 32 6 0 -5.467139 -1.599999 -1.449183 33 6 0 -4.444359 -1.599999 -2.107839 34 6 0 -5.474158 -1.599999 1.467957 35 6 0 -4.447275 -1.599999 2.120620 36 6 0 -3.217303 -1.599999 2.840662 37 6 0 -0.786043 -1.599999 4.238706 38 6 0 -3.213198 -1.599999 4.252764 39 6 0 -2.004398 -1.599999 2.140381 40 6 0 -0.781262 -1.599999 2.835913 41 6 0 -1.997798 -1.599999 4.941665 42 1 0 -4.160227 -1.599999 4.777153 43 1 0 -2.007842 -1.599999 1.058210 44 1 0 0.143669 -1.599999 4.796620 45 1 0 -1.992159 -1.599999 -1.058210 46 1 0 -4.143670 -1.599999 -4.796620 47 1 0 0.160226 -1.599999 -4.777153 48 6 0 1.474157 -1.599999 -1.467957 49 6 0 0.444358 -1.599999 2.107839 50 6 0 1.467138 -1.599999 1.449183 51 6 0 2.684503 -1.599999 -0.722555 52 6 0 5.146016 -1.599999 0.713356 53 6 0 2.680333 -1.599999 0.708299 54 6 0 3.911911 -1.599999 -1.382692 55 6 0 5.150340 -1.599999 -0.712430 56 6 0 3.903537 -1.599999 1.375914 57 1 0 3.878642 -1.599999 -2.464721 58 1 0 3.863053 -1.599999 2.457635 59 6 0 6.418371 -1.599999 -1.436867 60 6 0 8.876857 -1.599999 -2.840232 61 6 0 7.639635 -1.599999 -0.722172 62 6 0 6.459627 -1.599999 -2.854438 63 6 0 7.647155 -1.599999 -3.558416 64 6 0 8.850960 -1.599999 -1.458963 65 1 0 5.534435 -1.599999 -3.412182 66 1 0 9.794021 -1.599999 -0.932137 67 6 0 6.409117 -1.599999 1.446231 68 6 0 8.857984 -1.599999 2.865938 69 6 0 6.440690 -1.599999 2.863997 70 6 0 7.635072 -1.599999 0.739702 71 6 0 8.841518 -1.599999 1.484508 72 6 0 7.623404 -1.599999 3.576081 73 1 0 5.512043 -1.599999 3.415872 74 1 0 9.788172 -1.599999 0.964070 75 8 0 9.999700 -1.599999 -3.608075 76 8 0 7.762475 -1.599999 -4.914495 77 6 0 6.572627 -1.599999 -5.699815 78 1 0 5.969597 -0.711187 -5.463404 79 1 0 5.969597 -2.488811 -5.463404 80 6 0 6.990965 -1.599999 -7.160036 81 1 0 7.589348 -2.487286 -7.388716 82 1 0 7.589348 -0.712712 -7.388716 83 1 0 6.105935 -1.599999 -7.805564 84 6 0 11.269752 -1.599999 -2.960950 85 1 0 11.361215 -2.488859 -2.319635 86 1 0 11.361215 -0.711139 -2.319635 87 6 0 12.334222 -1.599999 -4.044410 88 1 0 13.331949 -1.599999 -3.592147 89 1 0 12.238536 -0.712742 -4.677817 90 1 0 12.238536 -2.487256 -4.677817 91 8 0 7.730150 -1.599999 4.932243 92 8 0 9.975808 -1.599999 3.641150 93 6 0 6.534623 -1.599999 5.710256 94 1 0 5.933387 -2.488783 5.469795 95 1 0 5.933387 -0.711215 5.469795 96 6 0 11.250681 -1.599999 3.003822 97 1 0 11.347362 -0.711094 2.363316 98 1 0 11.347362 -2.488904 2.363316 99 6 0 12.306502 -1.599999 4.095801 100 1 0 13.307850 -1.599999 3.651607 101 1 0 12.205579 -2.487235 4.728395 102 1 0 12.205579 -0.712763 4.728395 103 6 0 6.943184 -1.599999 7.173110 104 1 0 7.539887 -2.487361 7.405960 105 1 0 6.053521 -1.599999 7.812119 106 1 0 7.539887 -0.712637 7.405960 107 8 0 -11.730150 -1.599999 -4.932243 108 8 0 -13.975808 -1.599999 -3.641150 109 8 0 -11.762476 -1.599999 4.914495 110 8 0 -13.999701 -1.599999 3.608074 111 6 0 -15.269753 -1.599999 2.960950 112 1 0 -15.361216 -2.488859 2.319635 113 1 0 -15.361216 -0.711139 2.319635 114 6 0 -10.572628 -1.599999 5.699815 115 1 0 -9.969598 -2.488811 5.463404 116 1 0 -9.969598 -0.711187 5.463404 117 6 0 -16.334223 -1.599999 4.044410 118 1 0 -16.238537 -2.487256 4.677817 119 1 0 -17.331950 -1.599999 3.592147 120 1 0 -16.238537 -0.712742 4.677817 121 6 0 -10.990966 -1.599999 7.160036 122 1 0 -10.105935 -1.599999 7.805564 123 1 0 -11.589348 -2.487286 7.388716 124 1 0 -11.589348 -0.712712 7.388716 125 6 0 -15.250682 -1.599999 -3.003822 126 1 0 -15.347363 -0.711094 -2.363316 127 1 0 -15.347363 -2.488904 -2.363316 128 6 0 -16.306503 -1.599999 -4.095801 129 1 0 -16.205580 -0.712763 -4.728395 130 1 0 -17.307851 -1.599999 -3.651607 131 1 0 -16.205580 -2.487235 -4.728395 132 6 0 -10.534623 -1.599999 -5.710256 133 1 0 -9.933388 -2.488783 -5.469795 134 1 0 -9.933388 -0.711215 -5.469795 135 6 0 -10.943184 -1.599999 -7.173110 136 1 0 -10.053521 -1.599999 -7.812119 137 1 0 -11.539888 -0.712637 -7.405960 138 1 0 -11.539888 -2.487361 -7.405960 139 8 0 -2.117388 -1.599999 -6.301507 140 8 0 -1.882612 -1.599999 6.301507 141 6 0 -3.069673 -1.599999 7.093780 142 1 0 -3.673594 -2.488741 6.860877 143 1 0 -3.673594 -0.711257 6.860877 144 6 0 -2.644744 -1.599999 8.551979 145 1 0 -2.045816 -2.487563 8.778670 146 1 0 -3.526782 -1.599999 9.201459 147 1 0 -2.045816 -0.712435 8.778670 148 6 0 -0.930328 -1.599999 -7.093780 149 1 0 -0.326407 -0.711257 -6.860877 150 1 0 -0.326407 -2.488741 -6.860877 151 6 0 -1.355257 -1.599999 -8.551979 152 1 0 -0.473218 -1.599999 -9.201459 153 1 0 -1.954185 -0.712435 -8.778670 154 1 0 -1.954185 -2.487563 -8.778670 155 6 0 2.004398 1.599999 -2.140381 156 6 0 0.781262 1.599999 -2.835913 157 6 0 0.786043 1.599999 -4.238706 158 6 0 1.997798 1.599999 -4.941665 159 6 0 3.213198 1.599999 -4.252764 160 6 0 3.217303 1.599999 -2.840662 161 6 0 4.447275 1.599999 -2.120620 162 1 0 -3.863053 1.599999 -2.457635 163 6 0 -3.903537 1.599999 -1.375914 164 6 0 -3.911911 1.599999 1.382692 165 6 0 -5.146016 1.599999 -0.713356 166 6 0 -2.680333 1.599999 -0.708299 167 6 0 -2.684503 1.599999 0.722555 168 6 0 -5.150340 1.599999 0.712430 169 1 0 -3.878642 1.599999 2.464721 170 6 0 -6.409117 1.599999 -1.446231 171 6 0 -8.857984 1.599999 -2.865938 172 6 0 -6.440690 1.599999 -2.863997 173 6 0 -7.635072 1.599999 -0.739702 174 6 0 -8.841518 1.599999 -1.484508 175 6 0 -7.623404 1.599999 -3.576081 176 1 0 -5.512043 1.599999 -3.415872 177 1 0 -9.788172 1.599999 -0.964070 178 6 0 -7.639635 1.599999 0.722172 179 6 0 -7.647155 1.599999 3.558416 180 6 0 -8.850960 1.599999 1.458963 181 6 0 -6.418371 1.599999 1.436867 182 6 0 -6.459627 1.599999 2.854438 183 6 0 -8.876857 1.599999 2.840232 184 1 0 -9.794021 1.599999 0.932137 185 1 0 -5.534435 1.599999 3.412182 186 6 0 -1.467138 1.599999 -1.449183 187 6 0 -0.444358 1.599999 -2.107839 188 6 0 -1.474157 1.599999 1.467957 189 6 0 -0.447274 1.599999 2.120620 190 6 0 0.782698 1.599999 2.840662 191 6 0 3.213958 1.599999 4.238706 192 6 0 0.786803 1.599999 4.252764 193 6 0 1.995603 1.599999 2.140381 194 6 0 3.218738 1.599999 2.835913 195 6 0 2.002203 1.599999 4.941665 196 1 0 -0.160226 1.599999 4.777153 197 1 0 1.992159 1.599999 1.058210 198 1 0 4.143670 1.599999 4.796620 199 1 0 2.007842 1.599999 -1.058210 200 1 0 -0.143669 1.599999 -4.796620 201 1 0 4.160227 1.599999 -4.777153 202 6 0 5.474158 1.599999 -1.467957 203 6 0 4.444359 1.599999 2.107839 204 6 0 5.467139 1.599999 1.449183 205 6 0 6.684504 1.599999 -0.722555 206 6 0 9.146017 1.599999 0.713356 207 6 0 6.680334 1.599999 0.708299 208 6 0 7.911911 1.599999 -1.382692 209 6 0 9.150341 1.599999 -0.712430 210 6 0 7.903538 1.599999 1.375914 211 1 0 7.878643 1.599999 -2.464721 212 1 0 7.863053 1.599999 2.457635 213 6 0 10.418372 1.599999 -1.436867 214 6 0 12.876858 1.599999 -2.840232 215 6 0 11.639635 1.599999 -0.722172 216 6 0 10.459627 1.599999 -2.854438 217 6 0 11.647156 1.599999 -3.558416 218 6 0 12.850961 1.599999 -1.458963 219 1 0 9.534436 1.599999 -3.412182 220 1 0 13.794022 1.599999 -0.932137 221 6 0 10.409117 1.599999 1.446231 222 6 0 12.857985 1.599999 2.865938 223 6 0 10.440691 1.599999 2.863997 224 6 0 11.635073 1.599999 0.739702 225 6 0 12.841519 1.599999 1.484508 226 6 0 11.623405 1.599999 3.576081 227 1 0 9.512044 1.599999 3.415872 228 1 0 13.788173 1.599999 0.964070 229 8 0 13.999701 1.599999 -3.608074 230 8 0 11.762476 1.599999 -4.914495 231 6 0 10.572628 1.599999 -5.699815 232 1 0 9.969598 2.488811 -5.463404 233 1 0 9.969598 0.711187 -5.463404 234 6 0 10.990966 1.599999 -7.160036 235 1 0 11.589348 0.712712 -7.388716 236 1 0 11.589348 2.487286 -7.388716 237 1 0 10.105935 1.599999 -7.805564 238 6 0 15.269753 1.599999 -2.960950 239 1 0 15.361216 0.711139 -2.319635 240 1 0 15.361216 2.488859 -2.319635 241 6 0 16.334223 1.599999 -4.044410 242 1 0 17.331950 1.599999 -3.592147 243 1 0 16.238537 2.487256 -4.677817 244 1 0 16.238537 0.712742 -4.677817 245 8 0 11.730150 1.599999 4.932243 246 8 0 13.975808 1.599999 3.641150 247 6 0 10.534623 1.599999 5.710256 248 1 0 9.933388 0.711215 5.469795 249 1 0 9.933388 2.488783 5.469795 250 6 0 15.250682 1.599999 3.003822 251 1 0 15.347363 2.488904 2.363316 252 1 0 15.347363 0.711094 2.363316 253 6 0 16.306503 1.599999 4.095801 254 1 0 17.307851 1.599999 3.651607 255 1 0 16.205580 0.712763 4.728395 256 1 0 16.205580 2.487235 4.728395 257 6 0 10.943184 1.599999 7.173110 258 1 0 11.539888 0.712637 7.405960 259 1 0 10.053521 1.599999 7.812119 260 1 0 11.539888 2.487361 7.405960 261 8 0 -7.730150 1.599999 -4.932243 262 8 0 -9.975808 1.599999 -3.641150 263 8 0 -7.762475 1.599999 4.914495 264 8 0 -9.999700 1.599999 3.608075 265 6 0 -11.269752 1.599999 2.960950 266 1 0 -11.361215 0.711139 2.319635 267 1 0 -11.361215 2.488859 2.319635 268 6 0 -6.572627 1.599999 5.699815 269 1 0 -5.969597 0.711187 5.463404 270 1 0 -5.969597 2.488811 5.463404 271 6 0 -12.334222 1.599999 4.044410 272 1 0 -12.238536 0.712742 4.677817 273 1 0 -13.331949 1.599999 3.592147 274 1 0 -12.238536 2.487256 4.677817 275 6 0 -6.990965 1.599999 7.160036 276 1 0 -6.105935 1.599999 7.805564 277 1 0 -7.589348 0.712712 7.388716 278 1 0 -7.589348 2.487286 7.388716 279 6 0 -11.250681 1.599999 -3.003822 280 1 0 -11.347362 2.488904 -2.363316 281 1 0 -11.347362 0.711094 -2.363316 282 6 0 -12.306502 1.599999 -4.095801 283 1 0 -12.205579 2.487235 -4.728395 284 1 0 -13.307850 1.599999 -3.651607 285 1 0 -12.205579 0.712763 -4.728395 286 6 0 -6.534623 1.599999 -5.710256 287 1 0 -5.933387 0.711215 -5.469795 288 1 0 -5.933387 2.488783 -5.469795 289 6 0 -6.943184 1.599999 -7.173110 290 1 0 -6.053521 1.599999 -7.812119 291 1 0 -7.539887 2.487361 -7.405960 292 1 0 -7.539887 0.712637 -7.405960 293 8 0 1.882612 1.599999 -6.301507 294 8 0 2.117388 1.599999 6.301507 295 6 0 0.930328 1.599999 7.093780 296 1 0 0.326407 0.711257 6.860877 297 1 0 0.326407 2.488741 6.860877 298 6 0 1.355257 1.599999 8.551979 299 1 0 1.954185 0.712435 8.778670 300 1 0 0.473218 1.599999 9.201459 301 1 0 1.954185 2.487563 8.778670 302 6 0 3.069673 1.599999 -7.093780 303 1 0 3.673594 2.488741 -6.860877 304 1 0 3.673594 0.711257 -6.860877 305 6 0 2.644744 1.599999 -8.551979 306 1 0 3.526782 1.599999 -9.201459 307 1 0 2.045816 2.487563 -8.778670 308 1 0 2.045816 0.712435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.2 long axis 4.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245601 -1.600001 -2.140381 2 6 0 -3.468737 -1.600001 -2.835913 3 6 0 -3.463957 -1.600001 -4.238706 4 6 0 -2.252201 -1.600001 -4.941665 5 6 0 -1.036801 -1.600001 -4.252764 6 6 0 -1.032697 -1.600001 -2.840662 7 6 0 0.197275 -1.600001 -2.120620 8 1 0 -8.113052 -1.600001 -2.457635 9 6 0 -8.153537 -1.600001 -1.375914 10 6 0 -8.161910 -1.600001 1.382692 11 6 0 -9.396015 -1.600001 -0.713356 12 6 0 -6.930333 -1.600001 -0.708299 13 6 0 -6.934503 -1.600001 0.722555 14 6 0 -9.400340 -1.600001 0.712430 15 1 0 -8.128642 -1.600001 2.464721 16 6 0 -10.659116 -1.600001 -1.446231 17 6 0 -13.107984 -1.600001 -2.865938 18 6 0 -10.690690 -1.600001 -2.863997 19 6 0 -11.885072 -1.600001 -0.739702 20 6 0 -13.091518 -1.600001 -1.484508 21 6 0 -11.873404 -1.600001 -3.576081 22 1 0 -9.762043 -1.600001 -3.415872 23 1 0 -14.038171 -1.600001 -0.964070 24 6 0 -11.889634 -1.600001 0.722172 25 6 0 -11.897155 -1.600001 3.558416 26 6 0 -13.100959 -1.600001 1.458963 27 6 0 -10.668370 -1.600001 1.436867 28 6 0 -10.709626 -1.600001 2.854438 29 6 0 -13.126857 -1.600001 2.840232 30 1 0 -14.044020 -1.600001 0.932137 31 1 0 -9.784434 -1.600001 3.412182 32 6 0 -5.717137 -1.600001 -1.449183 33 6 0 -4.694358 -1.600001 -2.107839 34 6 0 -5.724156 -1.600001 1.467957 35 6 0 -4.697273 -1.600001 2.120620 36 6 0 -3.467301 -1.600001 2.840662 37 6 0 -1.036042 -1.600001 4.238706 38 6 0 -3.463197 -1.600001 4.252764 39 6 0 -2.254397 -1.600001 2.140381 40 6 0 -1.031261 -1.600001 2.835913 41 6 0 -2.247797 -1.600001 4.941665 42 1 0 -4.410226 -1.600001 4.777153 43 1 0 -2.257840 -1.600001 1.058210 44 1 0 -0.106330 -1.600001 4.796620 45 1 0 -2.242158 -1.600001 -1.058210 46 1 0 -4.393668 -1.600001 -4.796620 47 1 0 -0.089772 -1.600001 -4.777153 48 6 0 1.224158 -1.600001 -1.467957 49 6 0 0.194360 -1.600001 2.107839 50 6 0 1.217139 -1.600001 1.449183 51 6 0 2.434505 -1.600001 -0.722555 52 6 0 4.896017 -1.600001 0.713356 53 6 0 2.430335 -1.600001 0.708299 54 6 0 3.661912 -1.600001 -1.382692 55 6 0 4.900342 -1.600001 -0.712430 56 6 0 3.653539 -1.600001 1.375914 57 1 0 3.628644 -1.600001 -2.464721 58 1 0 3.613054 -1.600001 2.457635 59 6 0 6.168372 -1.600001 -1.436867 60 6 0 8.626859 -1.600001 -2.840232 61 6 0 7.389636 -1.600001 -0.722172 62 6 0 6.209628 -1.600001 -2.854438 63 6 0 7.397157 -1.600001 -3.558416 64 6 0 8.600961 -1.600001 -1.458963 65 1 0 5.284436 -1.600001 -3.412182 66 1 0 9.544022 -1.600001 -0.932137 67 6 0 6.159118 -1.600001 1.446231 68 6 0 8.607986 -1.600001 2.865938 69 6 0 6.190692 -1.600001 2.863997 70 6 0 7.385074 -1.600001 0.739702 71 6 0 8.591520 -1.600001 1.484508 72 6 0 7.373406 -1.600001 3.576081 73 1 0 5.262044 -1.600001 3.415872 74 1 0 9.538173 -1.600001 0.964070 75 8 0 9.749702 -1.600001 -3.608075 76 8 0 7.512477 -1.600001 -4.914495 77 6 0 6.322628 -1.600001 -5.699815 78 1 0 5.719599 -0.711189 -5.463404 79 1 0 5.719599 -2.488813 -5.463404 80 6 0 6.740966 -1.600001 -7.160036 81 1 0 7.339349 -2.487288 -7.388716 82 1 0 7.339349 -0.712714 -7.388716 83 1 0 5.855936 -1.600001 -7.805564 84 6 0 11.019754 -1.600001 -2.960950 85 1 0 11.111217 -2.488861 -2.319635 86 1 0 11.111217 -0.711141 -2.319635 87 6 0 12.084224 -1.600001 -4.044410 88 1 0 13.081951 -1.600001 -3.592147 89 1 0 11.988537 -0.712744 -4.677817 90 1 0 11.988537 -2.487258 -4.677817 91 8 0 7.480151 -1.600001 4.932243 92 8 0 9.725809 -1.600001 3.641150 93 6 0 6.284624 -1.600001 5.710256 94 1 0 5.683388 -2.488785 5.469795 95 1 0 5.683388 -0.711217 5.469795 96 6 0 11.000682 -1.600001 3.003822 97 1 0 11.097363 -0.711096 2.363316 98 1 0 11.097363 -2.488906 2.363316 99 6 0 12.056503 -1.600001 4.095801 100 1 0 13.057851 -1.600001 3.651607 101 1 0 11.955580 -2.487237 4.728395 102 1 0 11.955580 -0.712765 4.728395 103 6 0 6.693185 -1.600001 7.173110 104 1 0 7.289889 -2.487363 7.405960 105 1 0 5.803522 -1.600001 7.812119 106 1 0 7.289889 -0.712639 7.405960 107 8 0 -11.980149 -1.600001 -4.932243 108 8 0 -14.225807 -1.600001 -3.641150 109 8 0 -12.012475 -1.600001 4.914495 110 8 0 -14.249700 -1.600001 3.608074 111 6 0 -15.519752 -1.600001 2.960950 112 1 0 -15.611215 -2.488861 2.319635 113 1 0 -15.611215 -0.711141 2.319635 114 6 0 -10.822627 -1.600001 5.699815 115 1 0 -10.219597 -2.488813 5.463404 116 1 0 -10.219597 -0.711189 5.463404 117 6 0 -16.584222 -1.600001 4.044410 118 1 0 -16.488536 -2.487258 4.677817 119 1 0 -17.581949 -1.600001 3.592147 120 1 0 -16.488536 -0.712744 4.677817 121 6 0 -11.240964 -1.600001 7.160036 122 1 0 -10.355934 -1.600001 7.805564 123 1 0 -11.839347 -2.487288 7.388716 124 1 0 -11.839347 -0.712714 7.388716 125 6 0 -15.500680 -1.600001 -3.003822 126 1 0 -15.597361 -0.711096 -2.363316 127 1 0 -15.597361 -2.488906 -2.363316 128 6 0 -16.556501 -1.600001 -4.095801 129 1 0 -16.455578 -0.712765 -4.728395 130 1 0 -17.557850 -1.600001 -3.651607 131 1 0 -16.455578 -2.487237 -4.728395 132 6 0 -10.784622 -1.600001 -5.710256 133 1 0 -10.183386 -2.488785 -5.469795 134 1 0 -10.183386 -0.711217 -5.469795 135 6 0 -11.193183 -1.600001 -7.173110 136 1 0 -10.303520 -1.600001 -7.812119 137 1 0 -11.789887 -0.712639 -7.405960 138 1 0 -11.789887 -2.487363 -7.405960 139 8 0 -2.367387 -1.600001 -6.301507 140 8 0 -2.132611 -1.600001 6.301507 141 6 0 -3.319671 -1.600001 7.093780 142 1 0 -3.923592 -2.488743 6.860877 143 1 0 -3.923592 -0.711259 6.860877 144 6 0 -2.894743 -1.600001 8.551979 145 1 0 -2.295815 -2.487565 8.778670 146 1 0 -3.776781 -1.600001 9.201459 147 1 0 -2.295815 -0.712437 8.778670 148 6 0 -1.180327 -1.600001 -7.093780 149 1 0 -0.576406 -0.711259 -6.860877 150 1 0 -0.576406 -2.488743 -6.860877 151 6 0 -1.605255 -1.600001 -8.551979 152 1 0 -0.723217 -1.600001 -9.201459 153 1 0 -2.204183 -0.712437 -8.778670 154 1 0 -2.204183 -2.487565 -8.778670 155 6 0 2.254397 1.600001 -2.140381 156 6 0 1.031261 1.600001 -2.835913 157 6 0 1.036042 1.600001 -4.238706 158 6 0 2.247797 1.600001 -4.941665 159 6 0 3.463197 1.600001 -4.252764 160 6 0 3.467301 1.600001 -2.840662 161 6 0 4.697273 1.600001 -2.120620 162 1 0 -3.613054 1.600001 -2.457635 163 6 0 -3.653539 1.600001 -1.375914 164 6 0 -3.661912 1.600001 1.382692 165 6 0 -4.896017 1.600001 -0.713356 166 6 0 -2.430335 1.600001 -0.708299 167 6 0 -2.434505 1.600001 0.722555 168 6 0 -4.900342 1.600001 0.712430 169 1 0 -3.628644 1.600001 2.464721 170 6 0 -6.159118 1.600001 -1.446231 171 6 0 -8.607986 1.600001 -2.865938 172 6 0 -6.190692 1.600001 -2.863997 173 6 0 -7.385074 1.600001 -0.739702 174 6 0 -8.591520 1.600001 -1.484508 175 6 0 -7.373406 1.600001 -3.576081 176 1 0 -5.262044 1.600001 -3.415872 177 1 0 -9.538173 1.600001 -0.964070 178 6 0 -7.389636 1.600001 0.722172 179 6 0 -7.397157 1.600001 3.558416 180 6 0 -8.600961 1.600001 1.458963 181 6 0 -6.168372 1.600001 1.436867 182 6 0 -6.209628 1.600001 2.854438 183 6 0 -8.626859 1.600001 2.840232 184 1 0 -9.544022 1.600001 0.932137 185 1 0 -5.284436 1.600001 3.412182 186 6 0 -1.217139 1.600001 -1.449183 187 6 0 -0.194360 1.600001 -2.107839 188 6 0 -1.224158 1.600001 1.467957 189 6 0 -0.197275 1.600001 2.120620 190 6 0 1.032697 1.600001 2.840662 191 6 0 3.463957 1.600001 4.238706 192 6 0 1.036801 1.600001 4.252764 193 6 0 2.245601 1.600001 2.140381 194 6 0 3.468737 1.600001 2.835913 195 6 0 2.252201 1.600001 4.941665 196 1 0 0.089772 1.600001 4.777153 197 1 0 2.242158 1.600001 1.058210 198 1 0 4.393668 1.600001 4.796620 199 1 0 2.257840 1.600001 -1.058210 200 1 0 0.106330 1.600001 -4.796620 201 1 0 4.410226 1.600001 -4.777153 202 6 0 5.724156 1.600001 -1.467957 203 6 0 4.694358 1.600001 2.107839 204 6 0 5.717137 1.600001 1.449183 205 6 0 6.934503 1.600001 -0.722555 206 6 0 9.396015 1.600001 0.713356 207 6 0 6.930333 1.600001 0.708299 208 6 0 8.161910 1.600001 -1.382692 209 6 0 9.400340 1.600001 -0.712430 210 6 0 8.153537 1.600001 1.375914 211 1 0 8.128642 1.600001 -2.464721 212 1 0 8.113052 1.600001 2.457635 213 6 0 10.668370 1.600001 -1.436867 214 6 0 13.126857 1.600001 -2.840232 215 6 0 11.889634 1.600001 -0.722172 216 6 0 10.709626 1.600001 -2.854438 217 6 0 11.897155 1.600001 -3.558416 218 6 0 13.100959 1.600001 -1.458963 219 1 0 9.784434 1.600001 -3.412182 220 1 0 14.044020 1.600001 -0.932137 221 6 0 10.659116 1.600001 1.446231 222 6 0 13.107984 1.600001 2.865938 223 6 0 10.690690 1.600001 2.863997 224 6 0 11.885072 1.600001 0.739702 225 6 0 13.091518 1.600001 1.484508 226 6 0 11.873404 1.600001 3.576081 227 1 0 9.762043 1.600001 3.415872 228 1 0 14.038171 1.600001 0.964070 229 8 0 14.249700 1.600001 -3.608074 230 8 0 12.012475 1.600001 -4.914495 231 6 0 10.822627 1.600001 -5.699815 232 1 0 10.219597 2.488813 -5.463404 233 1 0 10.219597 0.711189 -5.463404 234 6 0 11.240964 1.600001 -7.160036 235 1 0 11.839347 0.712714 -7.388716 236 1 0 11.839347 2.487288 -7.388716 237 1 0 10.355934 1.600001 -7.805564 238 6 0 15.519752 1.600001 -2.960950 239 1 0 15.611215 0.711141 -2.319635 240 1 0 15.611215 2.488861 -2.319635 241 6 0 16.584222 1.600001 -4.044410 242 1 0 17.581949 1.600001 -3.592147 243 1 0 16.488536 2.487258 -4.677817 244 1 0 16.488536 0.712744 -4.677817 245 8 0 11.980149 1.600001 4.932243 246 8 0 14.225807 1.600001 3.641150 247 6 0 10.784622 1.600001 5.710256 248 1 0 10.183386 0.711217 5.469795 249 1 0 10.183386 2.488785 5.469795 250 6 0 15.500680 1.600001 3.003822 251 1 0 15.597361 2.488906 2.363316 252 1 0 15.597361 0.711096 2.363316 253 6 0 16.556501 1.600001 4.095801 254 1 0 17.557850 1.600001 3.651607 255 1 0 16.455578 0.712765 4.728395 256 1 0 16.455578 2.487237 4.728395 257 6 0 11.193183 1.600001 7.173110 258 1 0 11.789887 0.712639 7.405960 259 1 0 10.303520 1.600001 7.812119 260 1 0 11.789887 2.487363 7.405960 261 8 0 -7.480151 1.600001 -4.932243 262 8 0 -9.725809 1.600001 -3.641150 263 8 0 -7.512477 1.600001 4.914495 264 8 0 -9.749702 1.600001 3.608075 265 6 0 -11.019754 1.600001 2.960950 266 1 0 -11.111217 0.711141 2.319635 267 1 0 -11.111217 2.488861 2.319635 268 6 0 -6.322628 1.600001 5.699815 269 1 0 -5.719599 0.711189 5.463404 270 1 0 -5.719599 2.488813 5.463404 271 6 0 -12.084224 1.600001 4.044410 272 1 0 -11.988537 0.712744 4.677817 273 1 0 -13.081951 1.600001 3.592147 274 1 0 -11.988537 2.487258 4.677817 275 6 0 -6.740966 1.600001 7.160036 276 1 0 -5.855936 1.600001 7.805564 277 1 0 -7.339349 0.712714 7.388716 278 1 0 -7.339349 2.487288 7.388716 279 6 0 -11.000682 1.600001 -3.003822 280 1 0 -11.097363 2.488906 -2.363316 281 1 0 -11.097363 0.711096 -2.363316 282 6 0 -12.056503 1.600001 -4.095801 283 1 0 -11.955580 2.487237 -4.728395 284 1 0 -13.057851 1.600001 -3.651607 285 1 0 -11.955580 0.712765 -4.728395 286 6 0 -6.284624 1.600001 -5.710256 287 1 0 -5.683388 0.711217 -5.469795 288 1 0 -5.683388 2.488785 -5.469795 289 6 0 -6.693185 1.600001 -7.173110 290 1 0 -5.803522 1.600001 -7.812119 291 1 0 -7.289889 2.487363 -7.405960 292 1 0 -7.289889 0.712639 -7.405960 293 8 0 2.132611 1.600001 -6.301507 294 8 0 2.367387 1.600001 6.301507 295 6 0 1.180327 1.600001 7.093780 296 1 0 0.576406 0.711259 6.860877 297 1 0 0.576406 2.488743 6.860877 298 6 0 1.605255 1.600001 8.551979 299 1 0 2.204183 0.712437 8.778670 300 1 0 0.723217 1.600001 9.201459 301 1 0 2.204183 2.487565 8.778670 302 6 0 3.319671 1.600001 -7.093780 303 1 0 3.923592 2.488743 -6.860877 304 1 0 3.923592 0.711259 -6.860877 305 6 0 2.894743 1.600001 -8.551979 306 1 0 3.776781 1.600001 -9.201459 307 1 0 2.295815 2.487565 -8.778670 308 1 0 2.295815 0.712437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.2 long axis 5.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495604 -1.599998 -2.140381 2 6 0 -3.718740 -1.599998 -2.835913 3 6 0 -3.713959 -1.599998 -4.238706 4 6 0 -2.502204 -1.599998 -4.941665 5 6 0 -1.286804 -1.599998 -4.252764 6 6 0 -1.282699 -1.599998 -2.840662 7 6 0 -0.052727 -1.599998 -2.120620 8 1 0 -8.363055 -1.599998 -2.457635 9 6 0 -8.403539 -1.599998 -1.375914 10 6 0 -8.411913 -1.599998 1.382692 11 6 0 -9.646018 -1.599998 -0.713356 12 6 0 -7.180335 -1.599998 -0.708299 13 6 0 -7.184505 -1.599998 0.722555 14 6 0 -9.650342 -1.599998 0.712430 15 1 0 -8.378644 -1.599998 2.464721 16 6 0 -10.909119 -1.599998 -1.446231 17 6 0 -13.357986 -1.599998 -2.865938 18 6 0 -10.940692 -1.599998 -2.863997 19 6 0 -12.135074 -1.599998 -0.739702 20 6 0 -13.341520 -1.599998 -1.484508 21 6 0 -12.123406 -1.599998 -3.576081 22 1 0 -10.012045 -1.599998 -3.415872 23 1 0 -14.288174 -1.599998 -0.964070 24 6 0 -12.139637 -1.599998 0.722172 25 6 0 -12.147157 -1.599998 3.558416 26 6 0 -13.350962 -1.599998 1.458963 27 6 0 -10.918373 -1.599998 1.436867 28 6 0 -10.959629 -1.599998 2.854438 29 6 0 -13.376859 -1.599998 2.840232 30 1 0 -14.294023 -1.599998 0.932137 31 1 0 -10.034437 -1.599998 3.412182 32 6 0 -5.967140 -1.599998 -1.449183 33 6 0 -4.944361 -1.599998 -2.107839 34 6 0 -5.974159 -1.599998 1.467957 35 6 0 -4.947276 -1.599998 2.120620 36 6 0 -3.717304 -1.599998 2.840662 37 6 0 -1.286044 -1.599998 4.238706 38 6 0 -3.713200 -1.599998 4.252764 39 6 0 -2.504399 -1.599998 2.140381 40 6 0 -1.281264 -1.599998 2.835913 41 6 0 -2.497799 -1.599998 4.941665 42 1 0 -4.660228 -1.599998 4.777153 43 1 0 -2.507843 -1.599998 1.058210 44 1 0 -0.356332 -1.599998 4.796620 45 1 0 -2.492160 -1.599998 -1.058210 46 1 0 -4.643671 -1.599998 -4.796620 47 1 0 -0.339775 -1.599998 -4.777153 48 6 0 0.974156 -1.599998 -1.467957 49 6 0 -0.055643 -1.599998 2.107839 50 6 0 0.967137 -1.599998 1.449183 51 6 0 2.184502 -1.599998 -0.722555 52 6 0 4.646015 -1.599998 0.713356 53 6 0 2.180332 -1.599998 0.708299 54 6 0 3.411909 -1.599998 -1.382692 55 6 0 4.650339 -1.599998 -0.712430 56 6 0 3.403536 -1.599998 1.375914 57 1 0 3.378641 -1.599998 -2.464721 58 1 0 3.363051 -1.599998 2.457635 59 6 0 5.918370 -1.599998 -1.436867 60 6 0 8.376856 -1.599998 -2.840232 61 6 0 7.139633 -1.599998 -0.722172 62 6 0 5.959625 -1.599998 -2.854438 63 6 0 7.147154 -1.599998 -3.558416 64 6 0 8.350959 -1.599998 -1.458963 65 1 0 5.034434 -1.599998 -3.412182 66 1 0 9.294020 -1.599998 -0.932137 67 6 0 5.909115 -1.599998 1.446231 68 6 0 8.357983 -1.599998 2.865938 69 6 0 5.940689 -1.599998 2.863997 70 6 0 7.135071 -1.599998 0.739702 71 6 0 8.341517 -1.599998 1.484508 72 6 0 7.123403 -1.599998 3.576081 73 1 0 5.012042 -1.599998 3.415872 74 1 0 9.288171 -1.599998 0.964070 75 8 0 9.499699 -1.599998 -3.608075 76 8 0 7.262474 -1.599998 -4.914495 77 6 0 6.072626 -1.599998 -5.699815 78 1 0 5.469596 -0.711186 -5.463404 79 1 0 5.469596 -2.488810 -5.463404 80 6 0 6.490964 -1.599998 -7.160036 81 1 0 7.089346 -2.487285 -7.388716 82 1 0 7.089346 -0.712711 -7.388716 83 1 0 5.605933 -1.599998 -7.805564 84 6 0 10.769751 -1.599998 -2.960950 85 1 0 10.861214 -2.488858 -2.319635 86 1 0 10.861214 -0.711138 -2.319635 87 6 0 11.834221 -1.599998 -4.044410 88 1 0 12.831948 -1.599998 -3.592147 89 1 0 11.738535 -0.712741 -4.677817 90 1 0 11.738535 -2.487255 -4.677817 91 8 0 7.230148 -1.599998 4.932243 92 8 0 9.475806 -1.599998 3.641150 93 6 0 6.034621 -1.599998 5.710256 94 1 0 5.433386 -2.488782 5.469795 95 1 0 5.433386 -0.711214 5.469795 96 6 0 10.750680 -1.599998 3.003822 97 1 0 10.847361 -0.711093 2.363316 98 1 0 10.847361 -2.488903 2.363316 99 6 0 11.806501 -1.599998 4.095801 100 1 0 12.807849 -1.599998 3.651607 101 1 0 11.705578 -2.487234 4.728395 102 1 0 11.705578 -0.712762 4.728395 103 6 0 6.443182 -1.599998 7.173110 104 1 0 7.039886 -2.487360 7.405960 105 1 0 5.553519 -1.599998 7.812119 106 1 0 7.039886 -0.712636 7.405960 107 8 0 -12.230152 -1.599998 -4.932243 108 8 0 -14.475810 -1.599998 -3.641150 109 8 0 -12.262477 -1.599998 4.914495 110 8 0 -14.499702 -1.599998 3.608074 111 6 0 -15.769754 -1.599998 2.960950 112 1 0 -15.861217 -2.488858 2.319635 113 1 0 -15.861217 -0.711138 2.319635 114 6 0 -11.072629 -1.599998 5.699815 115 1 0 -10.469599 -2.488810 5.463404 116 1 0 -10.469599 -0.711186 5.463404 117 6 0 -16.834224 -1.599998 4.044410 118 1 0 -16.738538 -2.487255 4.677817 119 1 0 -17.831951 -1.599998 3.592147 120 1 0 -16.738538 -0.712741 4.677817 121 6 0 -11.490967 -1.599998 7.160036 122 1 0 -10.605937 -1.599998 7.805564 123 1 0 -12.089350 -2.487285 7.388716 124 1 0 -12.089350 -0.712711 7.388716 125 6 0 -15.750683 -1.599998 -3.003822 126 1 0 -15.847364 -0.711093 -2.363316 127 1 0 -15.847364 -2.488903 -2.363316 128 6 0 -16.806504 -1.599998 -4.095801 129 1 0 -16.705581 -0.712762 -4.728395 130 1 0 -17.807852 -1.599998 -3.651607 131 1 0 -16.705581 -2.487234 -4.728395 132 6 0 -11.034625 -1.599998 -5.710256 133 1 0 -10.433389 -2.488782 -5.469795 134 1 0 -10.433389 -0.711214 -5.469795 135 6 0 -11.443186 -1.599998 -7.173110 136 1 0 -10.553523 -1.599998 -7.812119 137 1 0 -12.039889 -0.712636 -7.405960 138 1 0 -12.039889 -2.487360 -7.405960 139 8 0 -2.617390 -1.599998 -6.301507 140 8 0 -2.382614 -1.599998 6.301507 141 6 0 -3.569674 -1.599998 7.093780 142 1 0 -4.173595 -2.488740 6.860877 143 1 0 -4.173595 -0.711256 6.860877 144 6 0 -3.144745 -1.599998 8.551979 145 1 0 -2.545817 -2.487562 8.778670 146 1 0 -4.026784 -1.599998 9.201459 147 1 0 -2.545817 -0.712434 8.778670 148 6 0 -1.430329 -1.599998 -7.093780 149 1 0 -0.826408 -0.711256 -6.860877 150 1 0 -0.826408 -2.488740 -6.860877 151 6 0 -1.855258 -1.599998 -8.551979 152 1 0 -0.973220 -1.599998 -9.201459 153 1 0 -2.454186 -0.712434 -8.778670 154 1 0 -2.454186 -2.487562 -8.778670 155 6 0 2.504399 1.599998 -2.140381 156 6 0 1.281264 1.599998 -2.835913 157 6 0 1.286044 1.599998 -4.238706 158 6 0 2.497799 1.599998 -4.941665 159 6 0 3.713200 1.599998 -4.252764 160 6 0 3.717304 1.599998 -2.840662 161 6 0 4.947276 1.599998 -2.120620 162 1 0 -3.363051 1.599998 -2.457635 163 6 0 -3.403536 1.599998 -1.375914 164 6 0 -3.411909 1.599998 1.382692 165 6 0 -4.646015 1.599998 -0.713356 166 6 0 -2.180332 1.599998 -0.708299 167 6 0 -2.184502 1.599998 0.722555 168 6 0 -4.650339 1.599998 0.712430 169 1 0 -3.378641 1.599998 2.464721 170 6 0 -5.909115 1.599998 -1.446231 171 6 0 -8.357983 1.599998 -2.865938 172 6 0 -5.940689 1.599998 -2.863997 173 6 0 -7.135071 1.599998 -0.739702 174 6 0 -8.341517 1.599998 -1.484508 175 6 0 -7.123403 1.599998 -3.576081 176 1 0 -5.012042 1.599998 -3.415872 177 1 0 -9.288171 1.599998 -0.964070 178 6 0 -7.139633 1.599998 0.722172 179 6 0 -7.147154 1.599998 3.558416 180 6 0 -8.350959 1.599998 1.458963 181 6 0 -5.918370 1.599998 1.436867 182 6 0 -5.959625 1.599998 2.854438 183 6 0 -8.376856 1.599998 2.840232 184 1 0 -9.294020 1.599998 0.932137 185 1 0 -5.034434 1.599998 3.412182 186 6 0 -0.967137 1.599998 -1.449183 187 6 0 0.055643 1.599998 -2.107839 188 6 0 -0.974156 1.599998 1.467957 189 6 0 0.052727 1.599998 2.120620 190 6 0 1.282699 1.599998 2.840662 191 6 0 3.713959 1.599998 4.238706 192 6 0 1.286804 1.599998 4.252764 193 6 0 2.495604 1.599998 2.140381 194 6 0 3.718740 1.599998 2.835913 195 6 0 2.502204 1.599998 4.941665 196 1 0 0.339775 1.599998 4.777153 197 1 0 2.492160 1.599998 1.058210 198 1 0 4.643671 1.599998 4.796620 199 1 0 2.507843 1.599998 -1.058210 200 1 0 0.356332 1.599998 -4.796620 201 1 0 4.660228 1.599998 -4.777153 202 6 0 5.974159 1.599998 -1.467957 203 6 0 4.944361 1.599998 2.107839 204 6 0 5.967140 1.599998 1.449183 205 6 0 7.184505 1.599998 -0.722555 206 6 0 9.646018 1.599998 0.713356 207 6 0 7.180335 1.599998 0.708299 208 6 0 8.411913 1.599998 -1.382692 209 6 0 9.650342 1.599998 -0.712430 210 6 0 8.403539 1.599998 1.375914 211 1 0 8.378644 1.599998 -2.464721 212 1 0 8.363055 1.599998 2.457635 213 6 0 10.918373 1.599998 -1.436867 214 6 0 13.376859 1.599998 -2.840232 215 6 0 12.139637 1.599998 -0.722172 216 6 0 10.959629 1.599998 -2.854438 217 6 0 12.147157 1.599998 -3.558416 218 6 0 13.350962 1.599998 -1.458963 219 1 0 10.034437 1.599998 -3.412182 220 1 0 14.294023 1.599998 -0.932137 221 6 0 10.909119 1.599998 1.446231 222 6 0 13.357986 1.599998 2.865938 223 6 0 10.940692 1.599998 2.863997 224 6 0 12.135074 1.599998 0.739702 225 6 0 13.341520 1.599998 1.484508 226 6 0 12.123406 1.599998 3.576081 227 1 0 10.012045 1.599998 3.415872 228 1 0 14.288174 1.599998 0.964070 229 8 0 14.499702 1.599998 -3.608074 230 8 0 12.262477 1.599998 -4.914495 231 6 0 11.072629 1.599998 -5.699815 232 1 0 10.469599 2.488810 -5.463404 233 1 0 10.469599 0.711186 -5.463404 234 6 0 11.490967 1.599998 -7.160036 235 1 0 12.089350 0.712711 -7.388716 236 1 0 12.089350 2.487285 -7.388716 237 1 0 10.605937 1.599998 -7.805564 238 6 0 15.769754 1.599998 -2.960950 239 1 0 15.861217 0.711138 -2.319635 240 1 0 15.861217 2.488858 -2.319635 241 6 0 16.834224 1.599998 -4.044410 242 1 0 17.831951 1.599998 -3.592147 243 1 0 16.738538 2.487255 -4.677817 244 1 0 16.738538 0.712741 -4.677817 245 8 0 12.230152 1.599998 4.932243 246 8 0 14.475810 1.599998 3.641150 247 6 0 11.034625 1.599998 5.710256 248 1 0 10.433389 0.711214 5.469795 249 1 0 10.433389 2.488782 5.469795 250 6 0 15.750683 1.599998 3.003822 251 1 0 15.847364 2.488903 2.363316 252 1 0 15.847364 0.711093 2.363316 253 6 0 16.806504 1.599998 4.095801 254 1 0 17.807852 1.599998 3.651607 255 1 0 16.705581 0.712762 4.728395 256 1 0 16.705581 2.487234 4.728395 257 6 0 11.443186 1.599998 7.173110 258 1 0 12.039889 0.712636 7.405960 259 1 0 10.553523 1.599998 7.812119 260 1 0 12.039889 2.487360 7.405960 261 8 0 -7.230148 1.599998 -4.932243 262 8 0 -9.475806 1.599998 -3.641150 263 8 0 -7.262474 1.599998 4.914495 264 8 0 -9.499699 1.599998 3.608075 265 6 0 -10.769751 1.599998 2.960950 266 1 0 -10.861214 0.711138 2.319635 267 1 0 -10.861214 2.488858 2.319635 268 6 0 -6.072626 1.599998 5.699815 269 1 0 -5.469596 0.711186 5.463404 270 1 0 -5.469596 2.488810 5.463404 271 6 0 -11.834221 1.599998 4.044410 272 1 0 -11.738535 0.712741 4.677817 273 1 0 -12.831948 1.599998 3.592147 274 1 0 -11.738535 2.487255 4.677817 275 6 0 -6.490964 1.599998 7.160036 276 1 0 -5.605933 1.599998 7.805564 277 1 0 -7.089346 0.712711 7.388716 278 1 0 -7.089346 2.487285 7.388716 279 6 0 -10.750680 1.599998 -3.003822 280 1 0 -10.847361 2.488903 -2.363316 281 1 0 -10.847361 0.711093 -2.363316 282 6 0 -11.806501 1.599998 -4.095801 283 1 0 -11.705578 2.487234 -4.728395 284 1 0 -12.807849 1.599998 -3.651607 285 1 0 -11.705578 0.712762 -4.728395 286 6 0 -6.034621 1.599998 -5.710256 287 1 0 -5.433386 0.711214 -5.469795 288 1 0 -5.433386 2.488782 -5.469795 289 6 0 -6.443182 1.599998 -7.173110 290 1 0 -5.553519 1.599998 -7.812119 291 1 0 -7.039886 2.487360 -7.405960 292 1 0 -7.039886 0.712636 -7.405960 293 8 0 2.382614 1.599998 -6.301507 294 8 0 2.617390 1.599998 6.301507 295 6 0 1.430329 1.599998 7.093780 296 1 0 0.826408 0.711256 6.860877 297 1 0 0.826408 2.488740 6.860877 298 6 0 1.855258 1.599998 8.551979 299 1 0 2.454186 0.712434 8.778670 300 1 0 0.973220 1.599998 9.201459 301 1 0 2.454186 2.487562 8.778670 302 6 0 3.569674 1.599998 -7.093780 303 1 0 4.173595 2.488740 -6.860877 304 1 0 4.173595 0.711256 -6.860877 305 6 0 3.144745 1.599998 -8.551979 306 1 0 4.026784 1.599998 -9.201459 307 1 0 2.545817 2.487562 -8.778670 308 1 0 2.545817 0.712434 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.2 long axis 5.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745603 -1.599998 -2.140381 2 6 0 -3.968739 -1.599998 -2.835913 3 6 0 -3.963958 -1.599998 -4.238706 4 6 0 -2.752203 -1.599998 -4.941665 5 6 0 -1.536803 -1.599998 -4.252764 6 6 0 -1.532699 -1.599998 -2.840662 7 6 0 -0.302727 -1.599998 -2.120620 8 1 0 -8.613054 -1.599998 -2.457635 9 6 0 -8.653539 -1.599998 -1.375914 10 6 0 -8.661912 -1.599998 1.382692 11 6 0 -9.896017 -1.599998 -0.713356 12 6 0 -7.430335 -1.599998 -0.708299 13 6 0 -7.434505 -1.599998 0.722555 14 6 0 -9.900342 -1.599998 0.712430 15 1 0 -8.628644 -1.599998 2.464721 16 6 0 -11.159118 -1.599998 -1.446231 17 6 0 -13.607986 -1.599998 -2.865938 18 6 0 -11.190692 -1.599998 -2.863997 19 6 0 -12.385074 -1.599998 -0.739702 20 6 0 -13.591520 -1.599998 -1.484508 21 6 0 -12.373406 -1.599998 -3.576081 22 1 0 -10.262044 -1.599998 -3.415872 23 1 0 -14.538173 -1.599998 -0.964070 24 6 0 -12.389636 -1.599998 0.722172 25 6 0 -12.397157 -1.599998 3.558416 26 6 0 -13.600961 -1.599998 1.458963 27 6 0 -11.168372 -1.599998 1.436867 28 6 0 -11.209628 -1.599998 2.854438 29 6 0 -13.626859 -1.599998 2.840232 30 1 0 -14.544022 -1.599998 0.932137 31 1 0 -10.284436 -1.599998 3.412182 32 6 0 -6.217139 -1.599998 -1.449183 33 6 0 -5.194360 -1.599998 -2.107839 34 6 0 -6.224158 -1.599998 1.467957 35 6 0 -5.197275 -1.599998 2.120620 36 6 0 -3.967303 -1.599998 2.840662 37 6 0 -1.536043 -1.599998 4.238706 38 6 0 -3.963199 -1.599998 4.252764 39 6 0 -2.754399 -1.599998 2.140381 40 6 0 -1.531263 -1.599998 2.835913 41 6 0 -2.747799 -1.599998 4.941665 42 1 0 -4.910228 -1.599998 4.777153 43 1 0 -2.757842 -1.599998 1.058210 44 1 0 -0.606332 -1.599998 4.796620 45 1 0 -2.742160 -1.599998 -1.058210 46 1 0 -4.893670 -1.599998 -4.796620 47 1 0 -0.589774 -1.599998 -4.777153 48 6 0 0.724156 -1.599998 -1.467957 49 6 0 -0.305642 -1.599998 2.107839 50 6 0 0.717137 -1.599998 1.449183 51 6 0 1.934503 -1.599998 -0.722555 52 6 0 4.396015 -1.599998 0.713356 53 6 0 1.930333 -1.599998 0.708299 54 6 0 3.161910 -1.599998 -1.382692 55 6 0 4.400340 -1.599998 -0.712430 56 6 0 3.153537 -1.599998 1.375914 57 1 0 3.128642 -1.599998 -2.464721 58 1 0 3.113052 -1.599998 2.457635 59 6 0 5.668370 -1.599998 -1.436867 60 6 0 8.126857 -1.599998 -2.840232 61 6 0 6.889634 -1.599998 -0.722172 62 6 0 5.709626 -1.599998 -2.854438 63 6 0 6.897155 -1.599998 -3.558416 64 6 0 8.100959 -1.599998 -1.458963 65 1 0 4.784434 -1.599998 -3.412182 66 1 0 9.044020 -1.599998 -0.932137 67 6 0 5.659116 -1.599998 1.446231 68 6 0 8.107984 -1.599998 2.865938 69 6 0 5.690690 -1.599998 2.863997 70 6 0 6.885072 -1.599998 0.739702 71 6 0 8.091518 -1.599998 1.484508 72 6 0 6.873404 -1.599998 3.576081 73 1 0 4.762043 -1.599998 3.415872 74 1 0 9.038171 -1.599998 0.964070 75 8 0 9.249700 -1.599998 -3.608075 76 8 0 7.012475 -1.599998 -4.914495 77 6 0 5.822627 -1.599998 -5.699815 78 1 0 5.219597 -0.711186 -5.463404 79 1 0 5.219597 -2.488810 -5.463404 80 6 0 6.240964 -1.599998 -7.160036 81 1 0 6.839347 -2.487285 -7.388716 82 1 0 6.839347 -0.712711 -7.388716 83 1 0 5.355934 -1.599998 -7.805564 84 6 0 10.519752 -1.599998 -2.960950 85 1 0 10.611215 -2.488858 -2.319635 86 1 0 10.611215 -0.711138 -2.319635 87 6 0 11.584222 -1.599998 -4.044410 88 1 0 12.581949 -1.599998 -3.592147 89 1 0 11.488536 -0.712741 -4.677817 90 1 0 11.488536 -2.487255 -4.677817 91 8 0 6.980149 -1.599998 4.932243 92 8 0 9.225807 -1.599998 3.641150 93 6 0 5.784622 -1.599998 5.710256 94 1 0 5.183386 -2.488782 5.469795 95 1 0 5.183386 -0.711214 5.469795 96 6 0 10.500680 -1.599998 3.003822 97 1 0 10.597361 -0.711093 2.363316 98 1 0 10.597361 -2.488903 2.363316 99 6 0 11.556501 -1.599998 4.095801 100 1 0 12.557850 -1.599998 3.651607 101 1 0 11.455579 -2.487234 4.728395 102 1 0 11.455579 -0.712762 4.728395 103 6 0 6.193183 -1.599998 7.173110 104 1 0 6.789887 -2.487360 7.405960 105 1 0 5.303520 -1.599998 7.812119 106 1 0 6.789887 -0.712636 7.405960 107 8 0 -12.480151 -1.599998 -4.932243 108 8 0 -14.725809 -1.599998 -3.641150 109 8 0 -12.512477 -1.599998 4.914495 110 8 0 -14.749702 -1.599998 3.608074 111 6 0 -16.019754 -1.599998 2.960950 112 1 0 -16.111217 -2.488858 2.319635 113 1 0 -16.111217 -0.711138 2.319635 114 6 0 -11.322628 -1.599998 5.699815 115 1 0 -10.719599 -2.488810 5.463404 116 1 0 -10.719599 -0.711186 5.463404 117 6 0 -17.084224 -1.599998 4.044410 118 1 0 -16.988537 -2.487255 4.677817 119 1 0 -18.081951 -1.599998 3.592147 120 1 0 -16.988537 -0.712741 4.677817 121 6 0 -11.740966 -1.599998 7.160036 122 1 0 -10.855936 -1.599998 7.805564 123 1 0 -12.339349 -2.487285 7.388716 124 1 0 -12.339349 -0.712711 7.388716 125 6 0 -16.000682 -1.599998 -3.003822 126 1 0 -16.097363 -0.711093 -2.363316 127 1 0 -16.097363 -2.488903 -2.363316 128 6 0 -17.056503 -1.599998 -4.095801 129 1 0 -16.955580 -0.712762 -4.728395 130 1 0 -18.057851 -1.599998 -3.651607 131 1 0 -16.955580 -2.487234 -4.728395 132 6 0 -11.284624 -1.599998 -5.710256 133 1 0 -10.683388 -2.488782 -5.469795 134 1 0 -10.683388 -0.711214 -5.469795 135 6 0 -11.693185 -1.599998 -7.173110 136 1 0 -10.803522 -1.599998 -7.812119 137 1 0 -12.289889 -0.712636 -7.405960 138 1 0 -12.289889 -2.487360 -7.405960 139 8 0 -2.867389 -1.599998 -6.301507 140 8 0 -2.632613 -1.599998 6.301507 141 6 0 -3.819673 -1.599998 7.093780 142 1 0 -4.423594 -2.488740 6.860877 143 1 0 -4.423594 -0.711256 6.860877 144 6 0 -3.394745 -1.599998 8.551979 145 1 0 -2.795817 -2.487562 8.778670 146 1 0 -4.276783 -1.599998 9.201459 147 1 0 -2.795817 -0.712434 8.778670 148 6 0 -1.680329 -1.599998 -7.093780 149 1 0 -1.076408 -0.711256 -6.860877 150 1 0 -1.076408 -2.488740 -6.860877 151 6 0 -2.105257 -1.599998 -8.551979 152 1 0 -1.223219 -1.599998 -9.201459 153 1 0 -2.704185 -0.712434 -8.778670 154 1 0 -2.704185 -2.487562 -8.778670 155 6 0 2.754399 1.599998 -2.140381 156 6 0 1.531263 1.599998 -2.835913 157 6 0 1.536043 1.599998 -4.238706 158 6 0 2.747799 1.599998 -4.941665 159 6 0 3.963199 1.599998 -4.252764 160 6 0 3.967303 1.599998 -2.840662 161 6 0 5.197275 1.599998 -2.120620 162 1 0 -3.113052 1.599998 -2.457635 163 6 0 -3.153537 1.599998 -1.375914 164 6 0 -3.161910 1.599998 1.382692 165 6 0 -4.396015 1.599998 -0.713356 166 6 0 -1.930333 1.599998 -0.708299 167 6 0 -1.934503 1.599998 0.722555 168 6 0 -4.400340 1.599998 0.712430 169 1 0 -3.128642 1.599998 2.464721 170 6 0 -5.659116 1.599998 -1.446231 171 6 0 -8.107984 1.599998 -2.865938 172 6 0 -5.690690 1.599998 -2.863997 173 6 0 -6.885072 1.599998 -0.739702 174 6 0 -8.091518 1.599998 -1.484508 175 6 0 -6.873404 1.599998 -3.576081 176 1 0 -4.762043 1.599998 -3.415872 177 1 0 -9.038171 1.599998 -0.964070 178 6 0 -6.889634 1.599998 0.722172 179 6 0 -6.897155 1.599998 3.558416 180 6 0 -8.100959 1.599998 1.458963 181 6 0 -5.668370 1.599998 1.436867 182 6 0 -5.709626 1.599998 2.854438 183 6 0 -8.126857 1.599998 2.840232 184 1 0 -9.044020 1.599998 0.932137 185 1 0 -4.784434 1.599998 3.412182 186 6 0 -0.717137 1.599998 -1.449183 187 6 0 0.305642 1.599998 -2.107839 188 6 0 -0.724156 1.599998 1.467957 189 6 0 0.302727 1.599998 2.120620 190 6 0 1.532699 1.599998 2.840662 191 6 0 3.963958 1.599998 4.238706 192 6 0 1.536803 1.599998 4.252764 193 6 0 2.745603 1.599998 2.140381 194 6 0 3.968739 1.599998 2.835913 195 6 0 2.752203 1.599998 4.941665 196 1 0 0.589774 1.599998 4.777153 197 1 0 2.742160 1.599998 1.058210 198 1 0 4.893670 1.599998 4.796620 199 1 0 2.757842 1.599998 -1.058210 200 1 0 0.606332 1.599998 -4.796620 201 1 0 4.910228 1.599998 -4.777153 202 6 0 6.224158 1.599998 -1.467957 203 6 0 5.194360 1.599998 2.107839 204 6 0 6.217139 1.599998 1.449183 205 6 0 7.434505 1.599998 -0.722555 206 6 0 9.896017 1.599998 0.713356 207 6 0 7.430335 1.599998 0.708299 208 6 0 8.661912 1.599998 -1.382692 209 6 0 9.900342 1.599998 -0.712430 210 6 0 8.653539 1.599998 1.375914 211 1 0 8.628644 1.599998 -2.464721 212 1 0 8.613054 1.599998 2.457635 213 6 0 11.168372 1.599998 -1.436867 214 6 0 13.626859 1.599998 -2.840232 215 6 0 12.389636 1.599998 -0.722172 216 6 0 11.209628 1.599998 -2.854438 217 6 0 12.397157 1.599998 -3.558416 218 6 0 13.600961 1.599998 -1.458963 219 1 0 10.284436 1.599998 -3.412182 220 1 0 14.544022 1.599998 -0.932137 221 6 0 11.159118 1.599998 1.446231 222 6 0 13.607986 1.599998 2.865938 223 6 0 11.190692 1.599998 2.863997 224 6 0 12.385074 1.599998 0.739702 225 6 0 13.591520 1.599998 1.484508 226 6 0 12.373406 1.599998 3.576081 227 1 0 10.262044 1.599998 3.415872 228 1 0 14.538173 1.599998 0.964070 229 8 0 14.749702 1.599998 -3.608074 230 8 0 12.512477 1.599998 -4.914495 231 6 0 11.322628 1.599998 -5.699815 232 1 0 10.719599 2.488810 -5.463404 233 1 0 10.719599 0.711186 -5.463404 234 6 0 11.740966 1.599998 -7.160036 235 1 0 12.339349 0.712711 -7.388716 236 1 0 12.339349 2.487285 -7.388716 237 1 0 10.855936 1.599998 -7.805564 238 6 0 16.019754 1.599998 -2.960950 239 1 0 16.111217 0.711138 -2.319635 240 1 0 16.111217 2.488858 -2.319635 241 6 0 17.084224 1.599998 -4.044410 242 1 0 18.081951 1.599998 -3.592147 243 1 0 16.988537 2.487255 -4.677817 244 1 0 16.988537 0.712741 -4.677817 245 8 0 12.480151 1.599998 4.932243 246 8 0 14.725809 1.599998 3.641150 247 6 0 11.284624 1.599998 5.710256 248 1 0 10.683388 0.711214 5.469795 249 1 0 10.683388 2.488782 5.469795 250 6 0 16.000682 1.599998 3.003822 251 1 0 16.097363 2.488903 2.363316 252 1 0 16.097363 0.711093 2.363316 253 6 0 17.056503 1.599998 4.095801 254 1 0 18.057851 1.599998 3.651607 255 1 0 16.955580 0.712762 4.728395 256 1 0 16.955580 2.487234 4.728395 257 6 0 11.693185 1.599998 7.173110 258 1 0 12.289889 0.712636 7.405960 259 1 0 10.803522 1.599998 7.812119 260 1 0 12.289889 2.487360 7.405960 261 8 0 -6.980149 1.599998 -4.932243 262 8 0 -9.225807 1.599998 -3.641150 263 8 0 -7.012475 1.599998 4.914495 264 8 0 -9.249700 1.599998 3.608075 265 6 0 -10.519752 1.599998 2.960950 266 1 0 -10.611215 0.711138 2.319635 267 1 0 -10.611215 2.488858 2.319635 268 6 0 -5.822627 1.599998 5.699815 269 1 0 -5.219597 0.711186 5.463404 270 1 0 -5.219597 2.488810 5.463404 271 6 0 -11.584222 1.599998 4.044410 272 1 0 -11.488536 0.712741 4.677817 273 1 0 -12.581949 1.599998 3.592147 274 1 0 -11.488536 2.487255 4.677817 275 6 0 -6.240964 1.599998 7.160036 276 1 0 -5.355934 1.599998 7.805564 277 1 0 -6.839347 0.712711 7.388716 278 1 0 -6.839347 2.487285 7.388716 279 6 0 -10.500680 1.599998 -3.003822 280 1 0 -10.597361 2.488903 -2.363316 281 1 0 -10.597361 0.711093 -2.363316 282 6 0 -11.556501 1.599998 -4.095801 283 1 0 -11.455579 2.487234 -4.728395 284 1 0 -12.557850 1.599998 -3.651607 285 1 0 -11.455579 0.712762 -4.728395 286 6 0 -5.784622 1.599998 -5.710256 287 1 0 -5.183386 0.711214 -5.469795 288 1 0 -5.183386 2.488782 -5.469795 289 6 0 -6.193183 1.599998 -7.173110 290 1 0 -5.303520 1.599998 -7.812119 291 1 0 -6.789887 2.487360 -7.405960 292 1 0 -6.789887 0.712636 -7.405960 293 8 0 2.632613 1.599998 -6.301507 294 8 0 2.867389 1.599998 6.301507 295 6 0 1.680329 1.599998 7.093780 296 1 0 1.076408 0.711256 6.860877 297 1 0 1.076408 2.488740 6.860877 298 6 0 2.105257 1.599998 8.551979 299 1 0 2.704185 0.712434 8.778670 300 1 0 1.223219 1.599998 9.201459 301 1 0 2.704185 2.487562 8.778670 302 6 0 3.819673 1.599998 -7.093780 303 1 0 4.423594 2.488740 -6.860877 304 1 0 4.423594 0.711256 -6.860877 305 6 0 3.394745 1.599998 -8.551979 306 1 0 4.276783 1.599998 -9.201459 307 1 0 2.795817 2.487562 -8.778670 308 1 0 2.795817 0.712434 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.2 long axis 6.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995602 -1.600000 -2.140381 2 6 0 -4.218738 -1.600000 -2.835913 3 6 0 -4.213958 -1.600000 -4.238706 4 6 0 -3.002203 -1.600000 -4.941665 5 6 0 -1.786802 -1.600000 -4.252764 6 6 0 -1.782698 -1.600000 -2.840662 7 6 0 -0.552726 -1.600000 -2.120620 8 1 0 -8.863053 -1.600000 -2.457635 9 6 0 -8.903538 -1.600000 -1.375914 10 6 0 -8.911911 -1.600000 1.382692 11 6 0 -10.146016 -1.600000 -0.713356 12 6 0 -7.680334 -1.600000 -0.708299 13 6 0 -7.684504 -1.600000 0.722555 14 6 0 -10.150341 -1.600000 0.712430 15 1 0 -8.878643 -1.600000 2.464721 16 6 0 -11.409117 -1.600000 -1.446231 17 6 0 -13.857985 -1.600000 -2.865938 18 6 0 -11.440691 -1.600000 -2.863997 19 6 0 -12.635073 -1.600000 -0.739702 20 6 0 -13.841519 -1.600000 -1.484508 21 6 0 -12.623405 -1.600000 -3.576081 22 1 0 -10.512044 -1.600000 -3.415872 23 1 0 -14.788172 -1.600000 -0.964070 24 6 0 -12.639635 -1.600000 0.722172 25 6 0 -12.647156 -1.600000 3.558416 26 6 0 -13.850960 -1.600000 1.458963 27 6 0 -11.418371 -1.600000 1.436867 28 6 0 -11.459627 -1.600000 2.854438 29 6 0 -13.876858 -1.600000 2.840232 30 1 0 -14.794021 -1.600000 0.932137 31 1 0 -10.534435 -1.600000 3.412182 32 6 0 -6.467138 -1.600000 -1.449183 33 6 0 -5.444359 -1.600000 -2.107839 34 6 0 -6.474157 -1.600000 1.467957 35 6 0 -5.447274 -1.600000 2.120620 36 6 0 -4.217302 -1.600000 2.840662 37 6 0 -1.786043 -1.600000 4.238706 38 6 0 -4.213198 -1.600000 4.252764 39 6 0 -3.004398 -1.600000 2.140381 40 6 0 -1.781262 -1.600000 2.835913 41 6 0 -2.997798 -1.600000 4.941665 42 1 0 -5.160227 -1.600000 4.777153 43 1 0 -3.007841 -1.600000 1.058210 44 1 0 -0.856331 -1.600000 4.796620 45 1 0 -2.992159 -1.600000 -1.058210 46 1 0 -5.143669 -1.600000 -4.796620 47 1 0 -0.839773 -1.600000 -4.777153 48 6 0 0.474157 -1.600000 -1.467957 49 6 0 -0.555641 -1.600000 2.107839 50 6 0 0.467138 -1.600000 1.449183 51 6 0 1.684504 -1.600000 -0.722555 52 6 0 4.146016 -1.600000 0.713356 53 6 0 1.680334 -1.600000 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0.552726 1.600000 2.120620 190 6 0 1.782698 1.600000 2.840662 191 6 0 4.213958 1.600000 4.238706 192 6 0 1.786802 1.600000 4.252764 193 6 0 2.995602 1.600000 2.140381 194 6 0 4.218738 1.600000 2.835913 195 6 0 3.002203 1.600000 4.941665 196 1 0 0.839773 1.600000 4.777153 197 1 0 2.992159 1.600000 1.058210 198 1 0 5.143669 1.600000 4.796620 199 1 0 3.007841 1.600000 -1.058210 200 1 0 0.856331 1.600000 -4.796620 201 1 0 5.160227 1.600000 -4.777153 202 6 0 6.474157 1.600000 -1.467957 203 6 0 5.444359 1.600000 2.107839 204 6 0 6.467138 1.600000 1.449183 205 6 0 7.684504 1.600000 -0.722555 206 6 0 10.146016 1.600000 0.713356 207 6 0 7.680334 1.600000 0.708299 208 6 0 8.911911 1.600000 -1.382692 209 6 0 10.150341 1.600000 -0.712430 210 6 0 8.903538 1.600000 1.375914 211 1 0 8.878643 1.600000 -2.464721 212 1 0 8.863053 1.600000 2.457635 213 6 0 11.418371 1.600000 -1.436867 214 6 0 13.876858 1.600000 -2.840232 215 6 0 12.639635 1.600000 -0.722172 216 6 0 11.459627 1.600000 -2.854438 217 6 0 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1 0 -11.238536 0.712743 4.677817 273 1 0 -12.331950 1.600000 3.592147 274 1 0 -11.238536 2.487257 4.677817 275 6 0 -5.990965 1.600000 7.160036 276 1 0 -5.105935 1.600000 7.805564 277 1 0 -6.589348 0.712713 7.388716 278 1 0 -6.589348 2.487287 7.388716 279 6 0 -10.250681 1.600000 -3.003822 280 1 0 -10.347362 2.488905 -2.363316 281 1 0 -10.347362 0.711095 -2.363316 282 6 0 -11.306502 1.600000 -4.095801 283 1 0 -11.205579 2.487236 -4.728395 284 1 0 -12.307850 1.600000 -3.651607 285 1 0 -11.205579 0.712764 -4.728395 286 6 0 -5.534623 1.600000 -5.710256 287 1 0 -4.933387 0.711216 -5.469795 288 1 0 -4.933387 2.488784 -5.469795 289 6 0 -5.943184 1.600000 -7.173110 290 1 0 -5.053521 1.600000 -7.812119 291 1 0 -6.539888 2.487362 -7.405960 292 1 0 -6.539888 0.712638 -7.405960 293 8 0 2.882612 1.600000 -6.301507 294 8 0 3.117388 1.600000 6.301507 295 6 0 1.930328 1.600000 7.093780 296 1 0 1.326407 0.711258 6.860877 297 1 0 1.326407 2.488742 6.860877 298 6 0 2.355256 1.600000 8.551979 299 1 0 2.954184 0.712436 8.778670 300 1 0 1.473218 1.600000 9.201459 301 1 0 2.954184 2.487564 8.778670 302 6 0 4.069672 1.600000 -7.093780 303 1 0 4.673593 2.488742 -6.860877 304 1 0 4.673593 0.711258 -6.860877 305 6 0 3.644744 1.600000 -8.551979 306 1 0 4.526782 1.600000 -9.201459 307 1 0 3.045816 2.487564 -8.778670 308 1 0 3.045816 0.712436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.3 long axis 0.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140320 -0.016833 1.650000 2 6 0 -2.842946 1.202241 1.650000 3 6 0 -4.245688 1.189310 1.650000 4 6 0 -4.941595 -0.026509 1.650000 5 6 0 -4.245643 -1.237886 1.650000 6 6 0 -2.833541 -1.233786 1.650000 7 6 0 -2.106366 -2.459554 1.650000 8 1 0 -2.491658 5.848675 1.650000 9 6 0 -1.410191 5.895444 1.650000 10 6 0 1.348320 5.919845 1.650000 11 6 0 -0.754863 7.141751 1.650000 12 6 0 -0.735480 4.676139 1.650000 13 6 0 0.695325 4.688623 1.650000 14 6 0 0.670874 7.154359 1.650000 15 1 0 2.430524 5.892864 1.650000 16 6 0 -1.495064 8.400572 1.650000 17 6 0 -2.928976 10.841150 1.650000 18 6 0 -2.912989 8.423908 1.650000 19 6 0 -0.795670 9.630612 1.650000 20 6 0 -1.547473 10.832710 1.650000 21 6 0 -3.631933 9.602465 1.650000 22 1 0 -3.459460 7.492070 1.650000 23 1 0 -1.032544 11.782372 1.650000 24 6 0 0.666153 9.643668 1.650000 25 6 0 3.502305 9.667668 1.650000 26 6 0 1.395894 10.859254 1.650000 27 6 0 1.387932 8.426578 1.650000 28 6 0 2.805239 8.476069 1.650000 29 6 0 2.776988 10.893176 1.650000 30 1 0 0.863597 11.799238 1.650000 31 1 0 3.368349 7.554133 1.650000 32 6 0 -1.469303 3.458660 1.650000 33 6 0 -2.122006 2.432071 1.650000 34 6 0 1.447747 3.482628 1.650000 35 6 0 2.106366 2.459554 1.650000 36 6 0 2.833541 1.233786 1.650000 37 6 0 4.245688 -1.189310 1.650000 38 6 0 4.245643 1.237886 1.650000 39 6 0 2.140320 0.016833 1.650000 40 6 0 2.842946 -1.202241 1.650000 41 6 0 4.941595 0.026509 1.650000 42 1 0 4.764522 2.187946 1.650000 43 1 0 1.058147 0.013990 1.650000 44 1 0 4.808994 -2.115764 1.650000 45 1 0 -1.058147 -0.013990 1.650000 46 1 0 -4.808994 2.115764 1.650000 47 1 0 -4.764522 -2.187946 1.650000 48 6 0 -1.447747 -3.482628 1.650000 49 6 0 2.122006 -2.432071 1.650000 50 6 0 1.469303 -3.458660 1.650000 51 6 0 -0.695325 -4.688623 1.650000 52 6 0 0.754863 -7.141751 1.650000 53 6 0 0.735480 -4.676139 1.650000 54 6 0 -1.348320 -5.919845 1.650000 55 6 0 -0.670874 -7.154359 1.650000 56 6 0 1.410191 -5.895444 1.650000 57 1 0 -2.430524 -5.892864 1.650000 58 1 0 2.491658 -5.848675 1.650000 59 6 0 -1.387932 -8.426578 1.650000 60 6 0 -2.776988 -10.893176 1.650000 61 6 0 -0.666153 -9.643668 1.650000 62 6 0 -2.805239 -8.476069 1.650000 63 6 0 -3.502305 -9.667668 1.650000 64 6 0 -1.395894 -10.859254 1.650000 65 1 0 -3.368349 -7.554133 1.650000 66 1 0 -0.863597 -11.799238 1.650000 67 6 0 1.495064 -8.400572 1.650000 68 6 0 2.928976 -10.841150 1.650000 69 6 0 2.912989 -8.423908 1.650000 70 6 0 0.795670 -9.630612 1.650000 71 6 0 1.547473 -10.832710 1.650000 72 6 0 3.631933 -9.602465 1.650000 73 1 0 3.459460 -7.492070 1.650000 74 1 0 1.032544 -11.782372 1.650000 75 8 0 -3.538294 -12.020461 1.650000 76 8 0 -4.857691 -9.790865 1.650000 77 6 0 -5.649911 -8.605599 1.650000 78 1 0 -5.417007 -8.001206 0.761188 79 1 0 -5.417007 -8.001206 2.538812 80 6 0 -7.107676 -9.032414 1.650000 81 1 0 -7.332876 -9.632115 2.537287 82 1 0 -7.332876 -9.632115 0.762713 83 1 0 -7.758336 -8.151149 1.650000 84 6 0 -2.883802 -13.286732 1.650000 85 1 0 -2.241966 -13.374467 2.538860 86 1 0 -2.241966 -13.374467 0.761140 87 6 0 -3.961058 -14.357479 1.650000 88 1 0 -3.503007 -15.352562 1.650000 89 1 0 -4.595011 -14.265475 0.762743 90 1 0 -4.595011 -14.265475 2.537257 91 8 0 4.988693 -9.701329 1.650000 92 8 0 3.710670 -11.954451 1.650000 93 6 0 5.759747 -8.501302 1.650000 94 1 0 5.515797 -7.901473 2.538784 95 1 0 5.515797 -7.901473 0.761216 96 6 0 3.080759 -13.233005 1.650000 97 1 0 2.440826 -13.333406 0.761095 98 1 0 2.440826 -13.333406 2.538905 99 6 0 4.178854 -14.282464 1.650000 100 1 0 3.740485 -15.286376 1.650000 101 1 0 4.810851 -14.177867 2.537236 102 1 0 4.810851 -14.177867 0.762764 103 6 0 7.224949 -8.901357 1.650000 104 1 0 7.461262 -9.496697 2.537362 105 1 0 7.858779 -8.007996 1.650000 106 1 0 7.461262 -9.496697 0.762638 107 8 0 -4.988693 9.701329 1.650000 108 8 0 -3.710670 11.954451 1.650000 109 8 0 4.857691 9.790865 1.650000 110 8 0 3.538294 12.020461 1.650000 111 6 0 2.883802 13.286732 1.650000 112 1 0 2.241966 13.374467 2.538860 113 1 0 2.241966 13.374467 0.761140 114 6 0 5.649911 8.605599 1.650000 115 1 0 5.417007 8.001206 2.538812 116 1 0 5.417007 8.001206 0.761188 117 6 0 3.961058 14.357479 1.650000 118 1 0 4.595011 14.265475 2.537257 119 1 0 3.503007 15.352562 1.650000 120 1 0 4.595011 14.265475 0.762743 121 6 0 7.107676 9.032414 1.650000 122 1 0 7.758336 8.151149 1.650000 123 1 0 7.332876 9.632115 2.537287 124 1 0 7.332876 9.632115 0.762713 125 6 0 -3.080759 13.233005 1.650000 126 1 0 -2.440826 13.333406 0.761095 127 1 0 -2.440826 13.333406 2.538905 128 6 0 -4.178854 14.282464 1.650000 129 1 0 -4.810851 14.177867 0.762764 130 1 0 -3.740485 15.286376 1.650000 131 1 0 -4.810851 14.177867 2.537236 132 6 0 -5.759747 8.501302 1.650000 133 1 0 -5.515797 7.901473 2.538784 134 1 0 -5.515797 7.901473 0.761216 135 6 0 -7.224949 8.901357 1.650000 136 1 0 -7.858779 8.007996 1.650000 137 1 0 -7.461262 9.496697 0.762638 138 1 0 -7.461262 9.496697 2.537362 139 8 0 -6.302082 0.080774 1.650000 140 8 0 6.302082 -0.080774 1.650000 141 6 0 7.087446 1.110870 1.650000 142 1 0 6.851037 1.713427 2.538742 143 1 0 6.851037 1.713427 0.761258 144 6 0 8.548088 0.694421 1.650000 145 1 0 8.778255 0.096820 2.537564 146 1 0 9.192433 1.580218 1.650000 147 1 0 8.778255 0.096820 0.762436 148 6 0 -7.087446 -1.110870 1.650000 149 1 0 -6.851037 -1.713427 0.761258 150 1 0 -6.851037 -1.713427 2.538742 151 6 0 -8.548088 -0.694421 1.650000 152 1 0 -9.192433 -1.580218 1.650000 153 1 0 -8.778255 -0.096820 0.762436 154 1 0 -8.778255 -0.096820 2.537564 155 6 0 -2.140320 -0.016833 -1.650000 156 6 0 -2.842946 1.202241 -1.650000 157 6 0 -4.245688 1.189310 -1.650000 158 6 0 -4.941595 -0.026509 -1.650000 159 6 0 -4.245643 -1.237886 -1.650000 160 6 0 -2.833541 -1.233786 -1.650000 161 6 0 -2.106366 -2.459554 -1.650000 162 1 0 -2.491658 5.848675 -1.650000 163 6 0 -1.410191 5.895444 -1.650000 164 6 0 1.348320 5.919845 -1.650000 165 6 0 -0.754863 7.141751 -1.650000 166 6 0 -0.735480 4.676139 -1.650000 167 6 0 0.695325 4.688623 -1.650000 168 6 0 0.670874 7.154359 -1.650000 169 1 0 2.430524 5.892864 -1.650000 170 6 0 -1.495064 8.400572 -1.650000 171 6 0 -2.928976 10.841150 -1.650000 172 6 0 -2.912989 8.423908 -1.650000 173 6 0 -0.795670 9.630612 -1.650000 174 6 0 -1.547473 10.832710 -1.650000 175 6 0 -3.631933 9.602465 -1.650000 176 1 0 -3.459460 7.492070 -1.650000 177 1 0 -1.032544 11.782372 -1.650000 178 6 0 0.666153 9.643668 -1.650000 179 6 0 3.502305 9.667668 -1.650000 180 6 0 1.395894 10.859254 -1.650000 181 6 0 1.387932 8.426578 -1.650000 182 6 0 2.805239 8.476069 -1.650000 183 6 0 2.776988 10.893176 -1.650000 184 1 0 0.863597 11.799238 -1.650000 185 1 0 3.368349 7.554133 -1.650000 186 6 0 -1.469303 3.458660 -1.650000 187 6 0 -2.122006 2.432071 -1.650000 188 6 0 1.447747 3.482628 -1.650000 189 6 0 2.106366 2.459554 -1.650000 190 6 0 2.833541 1.233786 -1.650000 191 6 0 4.245688 -1.189310 -1.650000 192 6 0 4.245643 1.237886 -1.650000 193 6 0 2.140320 0.016833 -1.650000 194 6 0 2.842946 -1.202241 -1.650000 195 6 0 4.941595 0.026509 -1.650000 196 1 0 4.764522 2.187946 -1.650000 197 1 0 1.058147 0.013990 -1.650000 198 1 0 4.808994 -2.115764 -1.650000 199 1 0 -1.058147 -0.013990 -1.650000 200 1 0 -4.808994 2.115764 -1.650000 201 1 0 -4.764522 -2.187946 -1.650000 202 6 0 -1.447747 -3.482628 -1.650000 203 6 0 2.122006 -2.432071 -1.650000 204 6 0 1.469303 -3.458660 -1.650000 205 6 0 -0.695325 -4.688623 -1.650000 206 6 0 0.754863 -7.141751 -1.650000 207 6 0 0.735480 -4.676139 -1.650000 208 6 0 -1.348320 -5.919845 -1.650000 209 6 0 -0.670874 -7.154359 -1.650000 210 6 0 1.410191 -5.895444 -1.650000 211 1 0 -2.430524 -5.892864 -1.650000 212 1 0 2.491658 -5.848675 -1.650000 213 6 0 -1.387932 -8.426578 -1.650000 214 6 0 -2.776988 -10.893176 -1.650000 215 6 0 -0.666153 -9.643668 -1.650000 216 6 0 -2.805239 -8.476069 -1.650000 217 6 0 -3.502305 -9.667668 -1.650000 218 6 0 -1.395894 -10.859254 -1.650000 219 1 0 -3.368349 -7.554133 -1.650000 220 1 0 -0.863597 -11.799238 -1.650000 221 6 0 1.495064 -8.400572 -1.650000 222 6 0 2.928976 -10.841150 -1.650000 223 6 0 2.912989 -8.423908 -1.650000 224 6 0 0.795670 -9.630612 -1.650000 225 6 0 1.547473 -10.832710 -1.650000 226 6 0 3.631933 -9.602465 -1.650000 227 1 0 3.459460 -7.492070 -1.650000 228 1 0 1.032544 -11.782372 -1.650000 229 8 0 -3.538294 -12.020461 -1.650000 230 8 0 -4.857691 -9.790865 -1.650000 231 6 0 -5.649911 -8.605599 -1.650000 232 1 0 -5.417007 -8.001206 -2.538812 233 1 0 -5.417007 -8.001206 -0.761188 234 6 0 -7.107676 -9.032414 -1.650000 235 1 0 -7.332876 -9.632115 -0.762713 236 1 0 -7.332876 -9.632115 -2.537287 237 1 0 -7.758336 -8.151149 -1.650000 238 6 0 -2.883802 -13.286732 -1.650000 239 1 0 -2.241966 -13.374467 -0.761140 240 1 0 -2.241966 -13.374467 -2.538860 241 6 0 -3.961058 -14.357479 -1.650000 242 1 0 -3.503007 -15.352562 -1.650000 243 1 0 -4.595011 -14.265475 -2.537257 244 1 0 -4.595011 -14.265475 -0.762743 245 8 0 4.988693 -9.701329 -1.650000 246 8 0 3.710670 -11.954451 -1.650000 247 6 0 5.759747 -8.501302 -1.650000 248 1 0 5.515797 -7.901473 -0.761216 249 1 0 5.515797 -7.901473 -2.538784 250 6 0 3.080759 -13.233005 -1.650000 251 1 0 2.440826 -13.333406 -2.538905 252 1 0 2.440826 -13.333406 -0.761095 253 6 0 4.178854 -14.282464 -1.650000 254 1 0 3.740485 -15.286376 -1.650000 255 1 0 4.810851 -14.177867 -0.762764 256 1 0 4.810851 -14.177867 -2.537236 257 6 0 7.224949 -8.901357 -1.650000 258 1 0 7.461262 -9.496697 -0.762638 259 1 0 7.858779 -8.007996 -1.650000 260 1 0 7.461262 -9.496697 -2.537362 261 8 0 -4.988693 9.701329 -1.650000 262 8 0 -3.710670 11.954451 -1.650000 263 8 0 4.857691 9.790865 -1.650000 264 8 0 3.538294 12.020461 -1.650000 265 6 0 2.883802 13.286732 -1.650000 266 1 0 2.241966 13.374467 -0.761140 267 1 0 2.241966 13.374467 -2.538860 268 6 0 5.649911 8.605599 -1.650000 269 1 0 5.417007 8.001206 -0.761188 270 1 0 5.417007 8.001206 -2.538812 271 6 0 3.961058 14.357479 -1.650000 272 1 0 4.595011 14.265475 -0.762743 273 1 0 3.503007 15.352562 -1.650000 274 1 0 4.595011 14.265475 -2.537257 275 6 0 7.107676 9.032414 -1.650000 276 1 0 7.758336 8.151149 -1.650000 277 1 0 7.332876 9.632115 -0.762713 278 1 0 7.332876 9.632115 -2.537287 279 6 0 -3.080759 13.233005 -1.650000 280 1 0 -2.440826 13.333406 -2.538905 281 1 0 -2.440826 13.333406 -0.761095 282 6 0 -4.178854 14.282464 -1.650000 283 1 0 -4.810851 14.177867 -2.537236 284 1 0 -3.740485 15.286376 -1.650000 285 1 0 -4.810851 14.177867 -0.762764 286 6 0 -5.759747 8.501302 -1.650000 287 1 0 -5.515797 7.901473 -0.761216 288 1 0 -5.515797 7.901473 -2.538784 289 6 0 -7.224949 8.901357 -1.650000 290 1 0 -7.858779 8.007996 -1.650000 291 1 0 -7.461262 9.496697 -2.537362 292 1 0 -7.461262 9.496697 -0.762638 293 8 0 -6.302082 0.080774 -1.650000 294 8 0 6.302082 -0.080774 -1.650000 295 6 0 7.087446 1.110870 -1.650000 296 1 0 6.851037 1.713427 -0.761258 297 1 0 6.851037 1.713427 -2.538742 298 6 0 8.548088 0.694421 -1.650000 299 1 0 8.778255 0.096820 -0.762436 300 1 0 9.192433 1.580218 -1.650000 301 1 0 8.778255 0.096820 -2.537564 302 6 0 -7.087446 -1.110870 -1.650000 303 1 0 -6.851037 -1.713427 -2.538742 304 1 0 -6.851037 -1.713427 -0.761258 305 6 0 -8.548088 -0.694421 -1.650000 306 1 0 -9.192433 -1.580218 -1.650000 307 1 0 -8.778255 -0.096820 -2.537564 308 1 0 -8.778255 -0.096820 -0.762436 --------------------------------------------------------------------- TpmP2Tp dimer 3.3 long axis 0.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245601 -1.650000 -2.140381 2 6 0 -1.468737 -1.650000 -2.835913 3 6 0 -1.463956 -1.650000 -4.238706 4 6 0 -0.252201 -1.650000 -4.941665 5 6 0 0.963199 -1.650000 -4.252764 6 6 0 0.967304 -1.650000 -2.840662 7 6 0 2.197276 -1.650000 -2.120620 8 1 0 -6.113052 -1.650000 -2.457635 9 6 0 -6.153536 -1.650000 -1.375914 10 6 0 -6.161910 -1.650000 1.382692 11 6 0 -7.396015 -1.650000 -0.713356 12 6 0 -4.930332 -1.650000 -0.708299 13 6 0 -4.934502 -1.650000 0.722555 14 6 0 -7.400339 -1.650000 0.712430 15 1 0 -6.128641 -1.650000 2.464721 16 6 0 -8.659116 -1.650000 -1.446231 17 6 0 -11.107983 -1.650000 -2.865938 18 6 0 -8.690689 -1.650000 -2.863997 19 6 0 -9.885071 -1.650000 -0.739702 20 6 0 -11.091517 -1.650000 -1.484508 21 6 0 -9.873403 -1.650000 -3.576081 22 1 0 -7.762042 -1.650000 -3.415872 23 1 0 -12.038171 -1.650000 -0.964070 24 6 0 -9.889634 -1.650000 0.722172 25 6 0 -9.897154 -1.650000 3.558416 26 6 0 -11.100959 -1.650000 1.458963 27 6 0 -8.668370 -1.650000 1.436867 28 6 0 -8.709626 -1.650000 2.854438 29 6 0 -11.126856 -1.650000 2.840232 30 1 0 -12.044020 -1.650000 0.932137 31 1 0 -7.784434 -1.650000 3.412182 32 6 0 -3.717137 -1.650000 -1.449183 33 6 0 -2.694358 -1.650000 -2.107839 34 6 0 -3.724156 -1.650000 1.467957 35 6 0 -2.697273 -1.650000 2.120620 36 6 0 -1.467301 -1.650000 2.840662 37 6 0 0.963959 -1.650000 4.238706 38 6 0 -1.463197 -1.650000 4.252764 39 6 0 -0.254396 -1.650000 2.140381 40 6 0 0.968739 -1.650000 2.835913 41 6 0 -0.247796 -1.650000 4.941665 42 1 0 -2.410225 -1.650000 4.777153 43 1 0 -0.257840 -1.650000 1.058210 44 1 0 1.893671 -1.650000 4.796620 45 1 0 -0.242157 -1.650000 -1.058210 46 1 0 -2.393668 -1.650000 -4.796620 47 1 0 1.910228 -1.650000 -4.777153 48 6 0 3.224159 -1.650000 -1.467957 49 6 0 2.194360 -1.650000 2.107839 50 6 0 3.217140 -1.650000 1.449183 51 6 0 4.434505 -1.650000 -0.722555 52 6 0 6.896018 -1.650000 0.713356 53 6 0 4.430335 -1.650000 0.708299 54 6 0 5.661912 -1.650000 -1.382692 55 6 0 6.900342 -1.650000 -0.712430 56 6 0 5.653539 -1.650000 1.375914 57 1 0 5.628644 -1.650000 -2.464721 58 1 0 5.613054 -1.650000 2.457635 59 6 0 8.168373 -1.650000 -1.436867 60 6 0 10.626859 -1.650000 -2.840232 61 6 0 9.389636 -1.650000 -0.722172 62 6 0 8.209628 -1.650000 -2.854438 63 6 0 9.397157 -1.650000 -3.558416 64 6 0 10.600962 -1.650000 -1.458963 65 1 0 7.284437 -1.650000 -3.412182 66 1 0 11.544023 -1.650000 -0.932137 67 6 0 8.159118 -1.650000 1.446231 68 6 0 10.607986 -1.650000 2.865938 69 6 0 8.190692 -1.650000 2.863997 70 6 0 9.385074 -1.650000 0.739702 71 6 0 10.591520 -1.650000 1.484508 72 6 0 9.373406 -1.650000 3.576081 73 1 0 7.262045 -1.650000 3.415872 74 1 0 11.538174 -1.650000 0.964070 75 8 0 11.749702 -1.650000 -3.608075 76 8 0 9.512477 -1.650000 -4.914495 77 6 0 8.322629 -1.650000 -5.699815 78 1 0 7.719599 -0.761188 -5.463404 79 1 0 7.719599 -2.538812 -5.463404 80 6 0 8.740967 -1.650000 -7.160036 81 1 0 9.339349 -2.537287 -7.388716 82 1 0 9.339349 -0.762713 -7.388716 83 1 0 7.855936 -1.650000 -7.805564 84 6 0 13.019754 -1.650000 -2.960950 85 1 0 13.111217 -2.538860 -2.319635 86 1 0 13.111217 -0.761140 -2.319635 87 6 0 14.084224 -1.650000 -4.044410 88 1 0 15.081951 -1.650000 -3.592147 89 1 0 13.988538 -0.762743 -4.677817 90 1 0 13.988538 -2.537257 -4.677817 91 8 0 9.480151 -1.650000 4.932243 92 8 0 11.725809 -1.650000 3.641150 93 6 0 8.284624 -1.650000 5.710256 94 1 0 7.683389 -2.538784 5.469795 95 1 0 7.683389 -0.761216 5.469795 96 6 0 13.000683 -1.650000 3.003822 97 1 0 13.097364 -0.761095 2.363316 98 1 0 13.097364 -2.538905 2.363316 99 6 0 14.056504 -1.650000 4.095801 100 1 0 15.057852 -1.650000 3.651607 101 1 0 13.955581 -2.537236 4.728395 102 1 0 13.955581 -0.762764 4.728395 103 6 0 8.693185 -1.650000 7.173110 104 1 0 9.289889 -2.537362 7.405960 105 1 0 7.803522 -1.650000 7.812119 106 1 0 9.289889 -0.762638 7.405960 107 8 0 -9.980149 -1.650000 -4.932243 108 8 0 -12.225807 -1.650000 -3.641150 109 8 0 -10.012474 -1.650000 4.914495 110 8 0 -12.249699 -1.650000 3.608074 111 6 0 -13.519751 -1.650000 2.960950 112 1 0 -13.611214 -2.538860 2.319635 113 1 0 -13.611214 -0.761140 2.319635 114 6 0 -8.822626 -1.650000 5.699815 115 1 0 -8.219596 -2.538812 5.463404 116 1 0 -8.219596 -0.761188 5.463404 117 6 0 -14.584221 -1.650000 4.044410 118 1 0 -14.488535 -2.537257 4.677817 119 1 0 -15.581948 -1.650000 3.592147 120 1 0 -14.488535 -0.762743 4.677817 121 6 0 -9.240964 -1.650000 7.160036 122 1 0 -8.355934 -1.650000 7.805564 123 1 0 -9.839347 -2.537287 7.388716 124 1 0 -9.839347 -0.762713 7.388716 125 6 0 -13.500680 -1.650000 -3.003822 126 1 0 -13.597361 -0.761095 -2.363316 127 1 0 -13.597361 -2.538905 -2.363316 128 6 0 -14.556501 -1.650000 -4.095801 129 1 0 -14.455578 -0.762764 -4.728395 130 1 0 -15.557849 -1.650000 -3.651607 131 1 0 -14.455578 -2.537236 -4.728395 132 6 0 -8.784622 -1.650000 -5.710256 133 1 0 -8.183386 -2.538784 -5.469795 134 1 0 -8.183386 -0.761216 -5.469795 135 6 0 -9.193183 -1.650000 -7.173110 136 1 0 -8.303520 -1.650000 -7.812119 137 1 0 -9.789886 -0.762638 -7.405960 138 1 0 -9.789886 -2.537362 -7.405960 139 8 0 -0.367387 -1.650000 -6.301507 140 8 0 -0.132611 -1.650000 6.301507 141 6 0 -1.319671 -1.650000 7.093780 142 1 0 -1.923592 -2.538742 6.860877 143 1 0 -1.923592 -0.761258 6.860877 144 6 0 -0.894742 -1.650000 8.551979 145 1 0 -0.295814 -2.537564 8.778670 146 1 0 -1.776781 -1.650000 9.201459 147 1 0 -0.295814 -0.762436 8.778670 148 6 0 0.819674 -1.650000 -7.093780 149 1 0 1.423595 -0.761258 -6.860877 150 1 0 1.423595 -2.538742 -6.860877 151 6 0 0.394745 -1.650000 -8.551979 152 1 0 1.276783 -1.650000 -9.201459 153 1 0 -0.204183 -0.762436 -8.778670 154 1 0 -0.204183 -2.537564 -8.778670 155 6 0 0.254396 1.650000 -2.140381 156 6 0 -0.968739 1.650000 -2.835913 157 6 0 -0.963959 1.650000 -4.238706 158 6 0 0.247796 1.650000 -4.941665 159 6 0 1.463197 1.650000 -4.252764 160 6 0 1.467301 1.650000 -2.840662 161 6 0 2.697273 1.650000 -2.120620 162 1 0 -5.613054 1.650000 -2.457635 163 6 0 -5.653539 1.650000 -1.375914 164 6 0 -5.661912 1.650000 1.382692 165 6 0 -6.896018 1.650000 -0.713356 166 6 0 -4.430335 1.650000 -0.708299 167 6 0 -4.434505 1.650000 0.722555 168 6 0 -6.900342 1.650000 0.712430 169 1 0 -5.628644 1.650000 2.464721 170 6 0 -8.159118 1.650000 -1.446231 171 6 0 -10.607986 1.650000 -2.865938 172 6 0 -8.190692 1.650000 -2.863997 173 6 0 -9.385074 1.650000 -0.739702 174 6 0 -10.591520 1.650000 -1.484508 175 6 0 -9.373406 1.650000 -3.576081 176 1 0 -7.262045 1.650000 -3.415872 177 1 0 -11.538174 1.650000 -0.964070 178 6 0 -9.389636 1.650000 0.722172 179 6 0 -9.397157 1.650000 3.558416 180 6 0 -10.600962 1.650000 1.458963 181 6 0 -8.168373 1.650000 1.436867 182 6 0 -8.209628 1.650000 2.854438 183 6 0 -10.626859 1.650000 2.840232 184 1 0 -11.544023 1.650000 0.932137 185 1 0 -7.284437 1.650000 3.412182 186 6 0 -3.217140 1.650000 -1.449183 187 6 0 -2.194360 1.650000 -2.107839 188 6 0 -3.224159 1.650000 1.467957 189 6 0 -2.197276 1.650000 2.120620 190 6 0 -0.967304 1.650000 2.840662 191 6 0 1.463956 1.650000 4.238706 192 6 0 -0.963199 1.650000 4.252764 193 6 0 0.245601 1.650000 2.140381 194 6 0 1.468737 1.650000 2.835913 195 6 0 0.252201 1.650000 4.941665 196 1 0 -1.910228 1.650000 4.777153 197 1 0 0.242157 1.650000 1.058210 198 1 0 2.393668 1.650000 4.796620 199 1 0 0.257840 1.650000 -1.058210 200 1 0 -1.893671 1.650000 -4.796620 201 1 0 2.410225 1.650000 -4.777153 202 6 0 3.724156 1.650000 -1.467957 203 6 0 2.694358 1.650000 2.107839 204 6 0 3.717137 1.650000 1.449183 205 6 0 4.934502 1.650000 -0.722555 206 6 0 7.396015 1.650000 0.713356 207 6 0 4.930332 1.650000 0.708299 208 6 0 6.161910 1.650000 -1.382692 209 6 0 7.400339 1.650000 -0.712430 210 6 0 6.153536 1.650000 1.375914 211 1 0 6.128641 1.650000 -2.464721 212 1 0 6.113052 1.650000 2.457635 213 6 0 8.668370 1.650000 -1.436867 214 6 0 11.126856 1.650000 -2.840232 215 6 0 9.889634 1.650000 -0.722172 216 6 0 8.709626 1.650000 -2.854438 217 6 0 9.897154 1.650000 -3.558416 218 6 0 11.100959 1.650000 -1.458963 219 1 0 7.784434 1.650000 -3.412182 220 1 0 12.044020 1.650000 -0.932137 221 6 0 8.659116 1.650000 1.446231 222 6 0 11.107983 1.650000 2.865938 223 6 0 8.690689 1.650000 2.863997 224 6 0 9.885071 1.650000 0.739702 225 6 0 11.091517 1.650000 1.484508 226 6 0 9.873403 1.650000 3.576081 227 1 0 7.762042 1.650000 3.415872 228 1 0 12.038171 1.650000 0.964070 229 8 0 12.249699 1.650000 -3.608074 230 8 0 10.012474 1.650000 -4.914495 231 6 0 8.822626 1.650000 -5.699815 232 1 0 8.219596 2.538812 -5.463404 233 1 0 8.219596 0.761188 -5.463404 234 6 0 9.240964 1.650000 -7.160036 235 1 0 9.839347 0.762713 -7.388716 236 1 0 9.839347 2.537287 -7.388716 237 1 0 8.355934 1.650000 -7.805564 238 6 0 13.519751 1.650000 -2.960950 239 1 0 13.611214 0.761140 -2.319635 240 1 0 13.611214 2.538860 -2.319635 241 6 0 14.584221 1.650000 -4.044410 242 1 0 15.581948 1.650000 -3.592147 243 1 0 14.488535 2.537257 -4.677817 244 1 0 14.488535 0.762743 -4.677817 245 8 0 9.980149 1.650000 4.932243 246 8 0 12.225807 1.650000 3.641150 247 6 0 8.784622 1.650000 5.710256 248 1 0 8.183386 0.761216 5.469795 249 1 0 8.183386 2.538784 5.469795 250 6 0 13.500680 1.650000 3.003822 251 1 0 13.597361 2.538905 2.363316 252 1 0 13.597361 0.761095 2.363316 253 6 0 14.556501 1.650000 4.095801 254 1 0 15.557849 1.650000 3.651607 255 1 0 14.455578 0.762764 4.728395 256 1 0 14.455578 2.537236 4.728395 257 6 0 9.193183 1.650000 7.173110 258 1 0 9.789886 0.762638 7.405960 259 1 0 8.303520 1.650000 7.812119 260 1 0 9.789886 2.537362 7.405960 261 8 0 -9.480151 1.650000 -4.932243 262 8 0 -11.725809 1.650000 -3.641150 263 8 0 -9.512477 1.650000 4.914495 264 8 0 -11.749702 1.650000 3.608075 265 6 0 -13.019754 1.650000 2.960950 266 1 0 -13.111217 0.761140 2.319635 267 1 0 -13.111217 2.538860 2.319635 268 6 0 -8.322629 1.650000 5.699815 269 1 0 -7.719599 0.761188 5.463404 270 1 0 -7.719599 2.538812 5.463404 271 6 0 -14.084224 1.650000 4.044410 272 1 0 -13.988538 0.762743 4.677817 273 1 0 -15.081951 1.650000 3.592147 274 1 0 -13.988538 2.537257 4.677817 275 6 0 -8.740967 1.650000 7.160036 276 1 0 -7.855936 1.650000 7.805564 277 1 0 -9.339349 0.762713 7.388716 278 1 0 -9.339349 2.537287 7.388716 279 6 0 -13.000683 1.650000 -3.003822 280 1 0 -13.097364 2.538905 -2.363316 281 1 0 -13.097364 0.761095 -2.363316 282 6 0 -14.056504 1.650000 -4.095801 283 1 0 -13.955581 2.537236 -4.728395 284 1 0 -15.057852 1.650000 -3.651607 285 1 0 -13.955581 0.762764 -4.728395 286 6 0 -8.284624 1.650000 -5.710256 287 1 0 -7.683389 0.761216 -5.469795 288 1 0 -7.683389 2.538784 -5.469795 289 6 0 -8.693185 1.650000 -7.173110 290 1 0 -7.803522 1.650000 -7.812119 291 1 0 -9.289889 2.537362 -7.405960 292 1 0 -9.289889 0.762638 -7.405960 293 8 0 0.132611 1.650000 -6.301507 294 8 0 0.367387 1.650000 6.301507 295 6 0 -0.819674 1.650000 7.093780 296 1 0 -1.423595 0.761258 6.860877 297 1 0 -1.423595 2.538742 6.860877 298 6 0 -0.394745 1.650000 8.551979 299 1 0 0.204183 0.762436 8.778670 300 1 0 -1.276783 1.650000 9.201459 301 1 0 0.204183 2.537564 8.778670 302 6 0 1.319671 1.650000 -7.093780 303 1 0 1.923592 2.538742 -6.860877 304 1 0 1.923592 0.761258 -6.860877 305 6 0 0.894742 1.650000 -8.551979 306 1 0 1.776781 1.650000 -9.201459 307 1 0 0.295814 2.537564 -8.778670 308 1 0 0.295814 0.762436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.3 long axis 1.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495602 -1.650000 -2.140381 2 6 0 -1.718738 -1.650000 -2.835913 3 6 0 -1.713958 -1.650000 -4.238706 4 6 0 -0.502203 -1.650000 -4.941665 5 6 0 0.713198 -1.650000 -4.252764 6 6 0 0.717302 -1.650000 -2.840662 7 6 0 1.947274 -1.650000 -2.120620 8 1 0 -6.363053 -1.650000 -2.457635 9 6 0 -6.403538 -1.650000 -1.375914 10 6 0 -6.411911 -1.650000 1.382692 11 6 0 -7.646016 -1.650000 -0.713356 12 6 0 -5.180334 -1.650000 -0.708299 13 6 0 -5.184504 -1.650000 0.722555 14 6 0 -7.650341 -1.650000 0.712430 15 1 0 -6.378643 -1.650000 2.464721 16 6 0 -8.909117 -1.650000 -1.446231 17 6 0 -11.357985 -1.650000 -2.865938 18 6 0 -8.940691 -1.650000 -2.863997 19 6 0 -10.135073 -1.650000 -0.739702 20 6 0 -11.341519 -1.650000 -1.484508 21 6 0 -10.123405 -1.650000 -3.576081 22 1 0 -8.012044 -1.650000 -3.415872 23 1 0 -12.288172 -1.650000 -0.964070 24 6 0 -10.139635 -1.650000 0.722172 25 6 0 -10.147156 -1.650000 3.558416 26 6 0 -11.350960 -1.650000 1.458963 27 6 0 -8.918371 -1.650000 1.436867 28 6 0 -8.959627 -1.650000 2.854438 29 6 0 -11.376858 -1.650000 2.840232 30 1 0 -12.294021 -1.650000 0.932137 31 1 0 -8.034435 -1.650000 3.412182 32 6 0 -3.967138 -1.650000 -1.449183 33 6 0 -2.944359 -1.650000 -2.107839 34 6 0 -3.974158 -1.650000 1.467957 35 6 0 -2.947274 -1.650000 2.120620 36 6 0 -1.717302 -1.650000 2.840662 37 6 0 0.713957 -1.650000 4.238706 38 6 0 -1.713198 -1.650000 4.252764 39 6 0 -0.504398 -1.650000 2.140381 40 6 0 0.718738 -1.650000 2.835913 41 6 0 -0.497798 -1.650000 4.941665 42 1 0 -2.660227 -1.650000 4.777153 43 1 0 -0.507841 -1.650000 1.058210 44 1 0 1.643669 -1.650000 4.796620 45 1 0 -0.492159 -1.650000 -1.058210 46 1 0 -2.643669 -1.650000 -4.796620 47 1 0 1.660227 -1.650000 -4.777153 48 6 0 2.974157 -1.650000 -1.467957 49 6 0 1.944359 -1.650000 2.107839 50 6 0 2.967138 -1.650000 1.449183 51 6 0 4.184504 -1.650000 -0.722555 52 6 0 6.646016 -1.650000 0.713356 53 6 0 4.180334 -1.650000 0.708299 54 6 0 5.411911 -1.650000 -1.382692 55 6 0 6.650341 -1.650000 -0.712430 56 6 0 5.403538 -1.650000 1.375914 57 1 0 5.378643 -1.650000 -2.464721 58 1 0 5.363053 -1.650000 2.457635 59 6 0 7.918371 -1.650000 -1.436867 60 6 0 10.376858 -1.650000 -2.840232 61 6 0 9.139635 -1.650000 -0.722172 62 6 0 7.959627 -1.650000 -2.854438 63 6 0 9.147156 -1.650000 -3.558416 64 6 0 10.350960 -1.650000 -1.458963 65 1 0 7.034435 -1.650000 -3.412182 66 1 0 11.294021 -1.650000 -0.932137 67 6 0 7.909117 -1.650000 1.446231 68 6 0 10.357984 -1.650000 2.865938 69 6 0 7.940691 -1.650000 2.863997 70 6 0 9.135073 -1.650000 0.739702 71 6 0 10.341518 -1.650000 1.484508 72 6 0 9.123405 -1.650000 3.576081 73 1 0 7.012043 -1.650000 3.415872 74 1 0 11.288172 -1.650000 0.964070 75 8 0 11.499700 -1.650000 -3.608075 76 8 0 9.262476 -1.650000 -4.914495 77 6 0 8.072627 -1.650000 -5.699815 78 1 0 7.469597 -0.761188 -5.463404 79 1 0 7.469597 -2.538812 -5.463404 80 6 0 8.490965 -1.650000 -7.160036 81 1 0 9.089348 -2.537287 -7.388716 82 1 0 9.089348 -0.762713 -7.388716 83 1 0 7.605935 -1.650000 -7.805564 84 6 0 12.769753 -1.650000 -2.960950 85 1 0 12.861215 -2.538860 -2.319635 86 1 0 12.861215 -0.761140 -2.319635 87 6 0 13.834223 -1.650000 -4.044410 88 1 0 14.831950 -1.650000 -3.592147 89 1 0 13.738536 -0.762743 -4.677817 90 1 0 13.738536 -2.537257 -4.677817 91 8 0 9.230150 -1.650000 4.932243 92 8 0 11.475808 -1.650000 3.641150 93 6 0 8.034623 -1.650000 5.710256 94 1 0 7.433387 -2.538784 5.469795 95 1 0 7.433387 -0.761216 5.469795 96 6 0 12.750681 -1.650000 3.003822 97 1 0 12.847362 -0.761095 2.363316 98 1 0 12.847362 -2.538905 2.363316 99 6 0 13.806502 -1.650000 4.095801 100 1 0 14.807850 -1.650000 3.651607 101 1 0 13.705579 -2.537236 4.728395 102 1 0 13.705579 -0.762764 4.728395 103 6 0 8.443184 -1.650000 7.173110 104 1 0 9.039888 -2.537362 7.405960 105 1 0 7.553521 -1.650000 7.812119 106 1 0 9.039888 -0.762638 7.405960 107 8 0 -10.230150 -1.650000 -4.932243 108 8 0 -12.475808 -1.650000 -3.641150 109 8 0 -10.262476 -1.650000 4.914495 110 8 0 -12.499701 -1.650000 3.608074 111 6 0 -13.769753 -1.650000 2.960950 112 1 0 -13.861216 -2.538860 2.319635 113 1 0 -13.861216 -0.761140 2.319635 114 6 0 -9.072628 -1.650000 5.699815 115 1 0 -8.469598 -2.538812 5.463404 116 1 0 -8.469598 -0.761188 5.463404 117 6 0 -14.834223 -1.650000 4.044410 118 1 0 -14.738537 -2.537257 4.677817 119 1 0 -15.831950 -1.650000 3.592147 120 1 0 -14.738537 -0.762743 4.677817 121 6 0 -9.490966 -1.650000 7.160036 122 1 0 -8.605935 -1.650000 7.805564 123 1 0 -10.089348 -2.537287 7.388716 124 1 0 -10.089348 -0.762713 7.388716 125 6 0 -13.750681 -1.650000 -3.003822 126 1 0 -13.847362 -0.761095 -2.363316 127 1 0 -13.847362 -2.538905 -2.363316 128 6 0 -14.806502 -1.650000 -4.095801 129 1 0 -14.705580 -0.762764 -4.728395 130 1 0 -15.807851 -1.650000 -3.651607 131 1 0 -14.705580 -2.537236 -4.728395 132 6 0 -9.034623 -1.650000 -5.710256 133 1 0 -8.433387 -2.538784 -5.469795 134 1 0 -8.433387 -0.761216 -5.469795 135 6 0 -9.443184 -1.650000 -7.173110 136 1 0 -8.553521 -1.650000 -7.812119 137 1 0 -10.039888 -0.762638 -7.405960 138 1 0 -10.039888 -2.537362 -7.405960 139 8 0 -0.617388 -1.650000 -6.301507 140 8 0 -0.382612 -1.650000 6.301507 141 6 0 -1.569672 -1.650000 7.093780 142 1 0 -2.173593 -2.538742 6.860877 143 1 0 -2.173593 -0.761258 6.860877 144 6 0 -1.144744 -1.650000 8.551979 145 1 0 -0.545816 -2.537564 8.778670 146 1 0 -2.026782 -1.650000 9.201459 147 1 0 -0.545816 -0.762436 8.778670 148 6 0 0.569672 -1.650000 -7.093780 149 1 0 1.173593 -0.761258 -6.860877 150 1 0 1.173593 -2.538742 -6.860877 151 6 0 0.144744 -1.650000 -8.551979 152 1 0 1.026782 -1.650000 -9.201459 153 1 0 -0.454184 -0.762436 -8.778670 154 1 0 -0.454184 -2.537564 -8.778670 155 6 0 0.504398 1.650000 -2.140381 156 6 0 -0.718738 1.650000 -2.835913 157 6 0 -0.713957 1.650000 -4.238706 158 6 0 0.497798 1.650000 -4.941665 159 6 0 1.713198 1.650000 -4.252764 160 6 0 1.717302 1.650000 -2.840662 161 6 0 2.947274 1.650000 -2.120620 162 1 0 -5.363053 1.650000 -2.457635 163 6 0 -5.403538 1.650000 -1.375914 164 6 0 -5.411911 1.650000 1.382692 165 6 0 -6.646016 1.650000 -0.713356 166 6 0 -4.180334 1.650000 -0.708299 167 6 0 -4.184504 1.650000 0.722555 168 6 0 -6.650341 1.650000 0.712430 169 1 0 -5.378643 1.650000 2.464721 170 6 0 -7.909117 1.650000 -1.446231 171 6 0 -10.357984 1.650000 -2.865938 172 6 0 -7.940691 1.650000 -2.863997 173 6 0 -9.135073 1.650000 -0.739702 174 6 0 -10.341518 1.650000 -1.484508 175 6 0 -9.123405 1.650000 -3.576081 176 1 0 -7.012043 1.650000 -3.415872 177 1 0 -11.288172 1.650000 -0.964070 178 6 0 -9.139635 1.650000 0.722172 179 6 0 -9.147156 1.650000 3.558416 180 6 0 -10.350960 1.650000 1.458963 181 6 0 -7.918371 1.650000 1.436867 182 6 0 -7.959627 1.650000 2.854438 183 6 0 -10.376858 1.650000 2.840232 184 1 0 -11.294021 1.650000 0.932137 185 1 0 -7.034435 1.650000 3.412182 186 6 0 -2.967138 1.650000 -1.449183 187 6 0 -1.944359 1.650000 -2.107839 188 6 0 -2.974157 1.650000 1.467957 189 6 0 -1.947274 1.650000 2.120620 190 6 0 -0.717302 1.650000 2.840662 191 6 0 1.713958 1.650000 4.238706 192 6 0 -0.713198 1.650000 4.252764 193 6 0 0.495602 1.650000 2.140381 194 6 0 1.718738 1.650000 2.835913 195 6 0 0.502203 1.650000 4.941665 196 1 0 -1.660227 1.650000 4.777153 197 1 0 0.492159 1.650000 1.058210 198 1 0 2.643669 1.650000 4.796620 199 1 0 0.507841 1.650000 -1.058210 200 1 0 -1.643669 1.650000 -4.796620 201 1 0 2.660227 1.650000 -4.777153 202 6 0 3.974158 1.650000 -1.467957 203 6 0 2.944359 1.650000 2.107839 204 6 0 3.967138 1.650000 1.449183 205 6 0 5.184504 1.650000 -0.722555 206 6 0 7.646016 1.650000 0.713356 207 6 0 5.180334 1.650000 0.708299 208 6 0 6.411911 1.650000 -1.382692 209 6 0 7.650341 1.650000 -0.712430 210 6 0 6.403538 1.650000 1.375914 211 1 0 6.378643 1.650000 -2.464721 212 1 0 6.363053 1.650000 2.457635 213 6 0 8.918371 1.650000 -1.436867 214 6 0 11.376858 1.650000 -2.840232 215 6 0 10.139635 1.650000 -0.722172 216 6 0 8.959627 1.650000 -2.854438 217 6 0 10.147156 1.650000 -3.558416 218 6 0 11.350960 1.650000 -1.458963 219 1 0 8.034435 1.650000 -3.412182 220 1 0 12.294021 1.650000 -0.932137 221 6 0 8.909117 1.650000 1.446231 222 6 0 11.357985 1.650000 2.865938 223 6 0 8.940691 1.650000 2.863997 224 6 0 10.135073 1.650000 0.739702 225 6 0 11.341519 1.650000 1.484508 226 6 0 10.123405 1.650000 3.576081 227 1 0 8.012044 1.650000 3.415872 228 1 0 12.288172 1.650000 0.964070 229 8 0 12.499701 1.650000 -3.608074 230 8 0 10.262476 1.650000 -4.914495 231 6 0 9.072628 1.650000 -5.699815 232 1 0 8.469598 2.538812 -5.463404 233 1 0 8.469598 0.761188 -5.463404 234 6 0 9.490966 1.650000 -7.160036 235 1 0 10.089348 0.762713 -7.388716 236 1 0 10.089348 2.537287 -7.388716 237 1 0 8.605935 1.650000 -7.805564 238 6 0 13.769753 1.650000 -2.960950 239 1 0 13.861216 0.761140 -2.319635 240 1 0 13.861216 2.538860 -2.319635 241 6 0 14.834223 1.650000 -4.044410 242 1 0 15.831950 1.650000 -3.592147 243 1 0 14.738537 2.537257 -4.677817 244 1 0 14.738537 0.762743 -4.677817 245 8 0 10.230150 1.650000 4.932243 246 8 0 12.475808 1.650000 3.641150 247 6 0 9.034623 1.650000 5.710256 248 1 0 8.433387 0.761216 5.469795 249 1 0 8.433387 2.538784 5.469795 250 6 0 13.750681 1.650000 3.003822 251 1 0 13.847362 2.538905 2.363316 252 1 0 13.847362 0.761095 2.363316 253 6 0 14.806502 1.650000 4.095801 254 1 0 15.807851 1.650000 3.651607 255 1 0 14.705580 0.762764 4.728395 256 1 0 14.705580 2.537236 4.728395 257 6 0 9.443184 1.650000 7.173110 258 1 0 10.039888 0.762638 7.405960 259 1 0 8.553521 1.650000 7.812119 260 1 0 10.039888 2.537362 7.405960 261 8 0 -9.230150 1.650000 -4.932243 262 8 0 -11.475808 1.650000 -3.641150 263 8 0 -9.262476 1.650000 4.914495 264 8 0 -11.499700 1.650000 3.608075 265 6 0 -12.769753 1.650000 2.960950 266 1 0 -12.861215 0.761140 2.319635 267 1 0 -12.861215 2.538860 2.319635 268 6 0 -8.072627 1.650000 5.699815 269 1 0 -7.469597 0.761188 5.463404 270 1 0 -7.469597 2.538812 5.463404 271 6 0 -13.834223 1.650000 4.044410 272 1 0 -13.738536 0.762743 4.677817 273 1 0 -14.831950 1.650000 3.592147 274 1 0 -13.738536 2.537257 4.677817 275 6 0 -8.490965 1.650000 7.160036 276 1 0 -7.605935 1.650000 7.805564 277 1 0 -9.089348 0.762713 7.388716 278 1 0 -9.089348 2.537287 7.388716 279 6 0 -12.750681 1.650000 -3.003822 280 1 0 -12.847362 2.538905 -2.363316 281 1 0 -12.847362 0.761095 -2.363316 282 6 0 -13.806502 1.650000 -4.095801 283 1 0 -13.705579 2.537236 -4.728395 284 1 0 -14.807850 1.650000 -3.651607 285 1 0 -13.705579 0.762764 -4.728395 286 6 0 -8.034623 1.650000 -5.710256 287 1 0 -7.433387 0.761216 -5.469795 288 1 0 -7.433387 2.538784 -5.469795 289 6 0 -8.443184 1.650000 -7.173110 290 1 0 -7.553521 1.650000 -7.812119 291 1 0 -9.039888 2.537362 -7.405960 292 1 0 -9.039888 0.762638 -7.405960 293 8 0 0.382612 1.650000 -6.301507 294 8 0 0.617388 1.650000 6.301507 295 6 0 -0.569672 1.650000 7.093780 296 1 0 -1.173593 0.761258 6.860877 297 1 0 -1.173593 2.538742 6.860877 298 6 0 -0.144744 1.650000 8.551979 299 1 0 0.454184 0.762436 8.778670 300 1 0 -1.026782 1.650000 9.201459 301 1 0 0.454184 2.537564 8.778670 302 6 0 1.569672 1.650000 -7.093780 303 1 0 2.173593 2.538742 -6.860877 304 1 0 2.173593 0.761258 -6.860877 305 6 0 1.144744 1.650000 -8.551979 306 1 0 2.026782 1.650000 -9.201459 307 1 0 0.545816 2.537564 -8.778670 308 1 0 0.545816 0.762436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.3 long axis 1.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745604 -1.649999 -2.140381 2 6 0 -1.968740 -1.649999 -2.835913 3 6 0 -1.963959 -1.649999 -4.238706 4 6 0 -0.752204 -1.649999 -4.941665 5 6 0 0.463196 -1.649999 -4.252764 6 6 0 0.467301 -1.649999 -2.840662 7 6 0 1.697273 -1.649999 -2.120620 8 1 0 -6.613055 -1.649999 -2.457635 9 6 0 -6.653539 -1.649999 -1.375914 10 6 0 -6.661913 -1.649999 1.382692 11 6 0 -7.896018 -1.649999 -0.713356 12 6 0 -5.430335 -1.649999 -0.708299 13 6 0 -5.434505 -1.649999 0.722555 14 6 0 -7.900342 -1.649999 0.712430 15 1 0 -6.628644 -1.649999 2.464721 16 6 0 -9.159119 -1.649999 -1.446231 17 6 0 -11.607986 -1.649999 -2.865938 18 6 0 -9.190692 -1.649999 -2.863997 19 6 0 -10.385074 -1.649999 -0.739702 20 6 0 -11.591520 -1.649999 -1.484508 21 6 0 -10.373406 -1.649999 -3.576081 22 1 0 -8.262045 -1.649999 -3.415872 23 1 0 -12.538174 -1.649999 -0.964070 24 6 0 -10.389637 -1.649999 0.722172 25 6 0 -10.397157 -1.649999 3.558416 26 6 0 -11.600962 -1.649999 1.458963 27 6 0 -9.168373 -1.649999 1.436867 28 6 0 -9.209628 -1.649999 2.854438 29 6 0 -11.626859 -1.649999 2.840232 30 1 0 -12.544023 -1.649999 0.932137 31 1 0 -8.284437 -1.649999 3.412182 32 6 0 -4.217140 -1.649999 -1.449183 33 6 0 -3.194360 -1.649999 -2.107839 34 6 0 -4.224159 -1.649999 1.467957 35 6 0 -3.197276 -1.649999 2.120620 36 6 0 -1.967304 -1.649999 2.840662 37 6 0 0.463956 -1.649999 4.238706 38 6 0 -1.963199 -1.649999 4.252764 39 6 0 -0.754399 -1.649999 2.140381 40 6 0 0.468737 -1.649999 2.835913 41 6 0 -0.747799 -1.649999 4.941665 42 1 0 -2.910228 -1.649999 4.777153 43 1 0 -0.757843 -1.649999 1.058210 44 1 0 1.393668 -1.649999 4.796620 45 1 0 -0.742160 -1.649999 -1.058210 46 1 0 -2.893671 -1.649999 -4.796620 47 1 0 1.410225 -1.649999 -4.777153 48 6 0 2.724156 -1.649999 -1.467957 49 6 0 1.694357 -1.649999 2.107839 50 6 0 2.717137 -1.649999 1.449183 51 6 0 3.934502 -1.649999 -0.722555 52 6 0 6.396015 -1.649999 0.713356 53 6 0 3.930332 -1.649999 0.708299 54 6 0 5.161910 -1.649999 -1.382692 55 6 0 6.400339 -1.649999 -0.712430 56 6 0 5.153536 -1.649999 1.375914 57 1 0 5.128641 -1.649999 -2.464721 58 1 0 5.113052 -1.649999 2.457635 59 6 0 7.668370 -1.649999 -1.436867 60 6 0 10.126856 -1.649999 -2.840232 61 6 0 8.889634 -1.649999 -0.722172 62 6 0 7.709626 -1.649999 -2.854438 63 6 0 8.897154 -1.649999 -3.558416 64 6 0 10.100959 -1.649999 -1.458963 65 1 0 6.784434 -1.649999 -3.412182 66 1 0 11.044020 -1.649999 -0.932137 67 6 0 7.659116 -1.649999 1.446231 68 6 0 10.107983 -1.649999 2.865938 69 6 0 7.690689 -1.649999 2.863997 70 6 0 8.885071 -1.649999 0.739702 71 6 0 10.091517 -1.649999 1.484508 72 6 0 8.873403 -1.649999 3.576081 73 1 0 6.762042 -1.649999 3.415872 74 1 0 11.038171 -1.649999 0.964070 75 8 0 11.249699 -1.649999 -3.608075 76 8 0 9.012474 -1.649999 -4.914495 77 6 0 7.822626 -1.649999 -5.699815 78 1 0 7.219596 -0.761187 -5.463404 79 1 0 7.219596 -2.538811 -5.463404 80 6 0 8.240964 -1.649999 -7.160036 81 1 0 8.839347 -2.537286 -7.388716 82 1 0 8.839347 -0.762712 -7.388716 83 1 0 7.355933 -1.649999 -7.805564 84 6 0 12.519751 -1.649999 -2.960950 85 1 0 12.611214 -2.538859 -2.319635 86 1 0 12.611214 -0.761139 -2.319635 87 6 0 13.584221 -1.649999 -4.044410 88 1 0 14.581948 -1.649999 -3.592147 89 1 0 13.488535 -0.762742 -4.677817 90 1 0 13.488535 -2.537256 -4.677817 91 8 0 8.980149 -1.649999 4.932243 92 8 0 11.225807 -1.649999 3.641150 93 6 0 7.784621 -1.649999 5.710256 94 1 0 7.183386 -2.538783 5.469795 95 1 0 7.183386 -0.761215 5.469795 96 6 0 12.500680 -1.649999 3.003822 97 1 0 12.597361 -0.761094 2.363316 98 1 0 12.597361 -2.538904 2.363316 99 6 0 13.556501 -1.649999 4.095801 100 1 0 14.557849 -1.649999 3.651607 101 1 0 13.455578 -2.537235 4.728395 102 1 0 13.455578 -0.762763 4.728395 103 6 0 8.193183 -1.649999 7.173110 104 1 0 8.789886 -2.537361 7.405960 105 1 0 7.303520 -1.649999 7.812119 106 1 0 8.789886 -0.762637 7.405960 107 8 0 -10.480151 -1.649999 -4.932243 108 8 0 -12.725810 -1.649999 -3.641150 109 8 0 -10.512477 -1.649999 4.914495 110 8 0 -12.749702 -1.649999 3.608074 111 6 0 -14.019754 -1.649999 2.960950 112 1 0 -14.111217 -2.538859 2.319635 113 1 0 -14.111217 -0.761139 2.319635 114 6 0 -9.322629 -1.649999 5.699815 115 1 0 -8.719599 -2.538811 5.463404 116 1 0 -8.719599 -0.761187 5.463404 117 6 0 -15.084224 -1.649999 4.044410 118 1 0 -14.988538 -2.537256 4.677817 119 1 0 -16.081951 -1.649999 3.592147 120 1 0 -14.988538 -0.762742 4.677817 121 6 0 -9.740967 -1.649999 7.160036 122 1 0 -8.855936 -1.649999 7.805564 123 1 0 -10.339349 -2.537286 7.388716 124 1 0 -10.339349 -0.762712 7.388716 125 6 0 -14.000683 -1.649999 -3.003822 126 1 0 -14.097364 -0.761094 -2.363316 127 1 0 -14.097364 -2.538904 -2.363316 128 6 0 -15.056504 -1.649999 -4.095801 129 1 0 -14.955581 -0.762763 -4.728395 130 1 0 -16.057852 -1.649999 -3.651607 131 1 0 -14.955581 -2.537235 -4.728395 132 6 0 -9.284624 -1.649999 -5.710256 133 1 0 -8.683389 -2.538783 -5.469795 134 1 0 -8.683389 -0.761215 -5.469795 135 6 0 -9.693186 -1.649999 -7.173110 136 1 0 -8.803523 -1.649999 -7.812119 137 1 0 -10.289889 -0.762637 -7.405960 138 1 0 -10.289889 -2.537361 -7.405960 139 8 0 -0.867390 -1.649999 -6.301507 140 8 0 -0.632613 -1.649999 6.301507 141 6 0 -1.819674 -1.649999 7.093780 142 1 0 -2.423595 -2.538741 6.860877 143 1 0 -2.423595 -0.761257 6.860877 144 6 0 -1.394745 -1.649999 8.551979 145 1 0 -0.795817 -2.537563 8.778670 146 1 0 -2.276783 -1.649999 9.201459 147 1 0 -0.795817 -0.762435 8.778670 148 6 0 0.319671 -1.649999 -7.093780 149 1 0 0.923592 -0.761257 -6.860877 150 1 0 0.923592 -2.538741 -6.860877 151 6 0 -0.105258 -1.649999 -8.551979 152 1 0 0.776781 -1.649999 -9.201459 153 1 0 -0.704186 -0.762435 -8.778670 154 1 0 -0.704186 -2.537563 -8.778670 155 6 0 0.754399 1.649999 -2.140381 156 6 0 -0.468737 1.649999 -2.835913 157 6 0 -0.463956 1.649999 -4.238706 158 6 0 0.747799 1.649999 -4.941665 159 6 0 1.963199 1.649999 -4.252764 160 6 0 1.967304 1.649999 -2.840662 161 6 0 3.197276 1.649999 -2.120620 162 1 0 -5.113052 1.649999 -2.457635 163 6 0 -5.153536 1.649999 -1.375914 164 6 0 -5.161910 1.649999 1.382692 165 6 0 -6.396015 1.649999 -0.713356 166 6 0 -3.930332 1.649999 -0.708299 167 6 0 -3.934502 1.649999 0.722555 168 6 0 -6.400339 1.649999 0.712430 169 1 0 -5.128641 1.649999 2.464721 170 6 0 -7.659116 1.649999 -1.446231 171 6 0 -10.107983 1.649999 -2.865938 172 6 0 -7.690689 1.649999 -2.863997 173 6 0 -8.885071 1.649999 -0.739702 174 6 0 -10.091517 1.649999 -1.484508 175 6 0 -8.873403 1.649999 -3.576081 176 1 0 -6.762042 1.649999 -3.415872 177 1 0 -11.038171 1.649999 -0.964070 178 6 0 -8.889634 1.649999 0.722172 179 6 0 -8.897154 1.649999 3.558416 180 6 0 -10.100959 1.649999 1.458963 181 6 0 -7.668370 1.649999 1.436867 182 6 0 -7.709626 1.649999 2.854438 183 6 0 -10.126856 1.649999 2.840232 184 1 0 -11.044020 1.649999 0.932137 185 1 0 -6.784434 1.649999 3.412182 186 6 0 -2.717137 1.649999 -1.449183 187 6 0 -1.694357 1.649999 -2.107839 188 6 0 -2.724156 1.649999 1.467957 189 6 0 -1.697273 1.649999 2.120620 190 6 0 -0.467301 1.649999 2.840662 191 6 0 1.963959 1.649999 4.238706 192 6 0 -0.463196 1.649999 4.252764 193 6 0 0.745604 1.649999 2.140381 194 6 0 1.968740 1.649999 2.835913 195 6 0 0.752204 1.649999 4.941665 196 1 0 -1.410225 1.649999 4.777153 197 1 0 0.742160 1.649999 1.058210 198 1 0 2.893671 1.649999 4.796620 199 1 0 0.757843 1.649999 -1.058210 200 1 0 -1.393668 1.649999 -4.796620 201 1 0 2.910228 1.649999 -4.777153 202 6 0 4.224159 1.649999 -1.467957 203 6 0 3.194360 1.649999 2.107839 204 6 0 4.217140 1.649999 1.449183 205 6 0 5.434505 1.649999 -0.722555 206 6 0 7.896018 1.649999 0.713356 207 6 0 5.430335 1.649999 0.708299 208 6 0 6.661913 1.649999 -1.382692 209 6 0 7.900342 1.649999 -0.712430 210 6 0 6.653539 1.649999 1.375914 211 1 0 6.628644 1.649999 -2.464721 212 1 0 6.613055 1.649999 2.457635 213 6 0 9.168373 1.649999 -1.436867 214 6 0 11.626859 1.649999 -2.840232 215 6 0 10.389637 1.649999 -0.722172 216 6 0 9.209628 1.649999 -2.854438 217 6 0 10.397157 1.649999 -3.558416 218 6 0 11.600962 1.649999 -1.458963 219 1 0 8.284437 1.649999 -3.412182 220 1 0 12.544023 1.649999 -0.932137 221 6 0 9.159119 1.649999 1.446231 222 6 0 11.607986 1.649999 2.865938 223 6 0 9.190692 1.649999 2.863997 224 6 0 10.385074 1.649999 0.739702 225 6 0 11.591520 1.649999 1.484508 226 6 0 10.373406 1.649999 3.576081 227 1 0 8.262045 1.649999 3.415872 228 1 0 12.538174 1.649999 0.964070 229 8 0 12.749702 1.649999 -3.608074 230 8 0 10.512477 1.649999 -4.914495 231 6 0 9.322629 1.649999 -5.699815 232 1 0 8.719599 2.538811 -5.463404 233 1 0 8.719599 0.761187 -5.463404 234 6 0 9.740967 1.649999 -7.160036 235 1 0 10.339349 0.762712 -7.388716 236 1 0 10.339349 2.537286 -7.388716 237 1 0 8.855936 1.649999 -7.805564 238 6 0 14.019754 1.649999 -2.960950 239 1 0 14.111217 0.761139 -2.319635 240 1 0 14.111217 2.538859 -2.319635 241 6 0 15.084224 1.649999 -4.044410 242 1 0 16.081951 1.649999 -3.592147 243 1 0 14.988538 2.537256 -4.677817 244 1 0 14.988538 0.762742 -4.677817 245 8 0 10.480151 1.649999 4.932243 246 8 0 12.725810 1.649999 3.641150 247 6 0 9.284624 1.649999 5.710256 248 1 0 8.683389 0.761215 5.469795 249 1 0 8.683389 2.538783 5.469795 250 6 0 14.000683 1.649999 3.003822 251 1 0 14.097364 2.538904 2.363316 252 1 0 14.097364 0.761094 2.363316 253 6 0 15.056504 1.649999 4.095801 254 1 0 16.057852 1.649999 3.651607 255 1 0 14.955581 0.762763 4.728395 256 1 0 14.955581 2.537235 4.728395 257 6 0 9.693186 1.649999 7.173110 258 1 0 10.289889 0.762637 7.405960 259 1 0 8.803523 1.649999 7.812119 260 1 0 10.289889 2.537361 7.405960 261 8 0 -8.980149 1.649999 -4.932243 262 8 0 -11.225807 1.649999 -3.641150 263 8 0 -9.012474 1.649999 4.914495 264 8 0 -11.249699 1.649999 3.608075 265 6 0 -12.519751 1.649999 2.960950 266 1 0 -12.611214 0.761139 2.319635 267 1 0 -12.611214 2.538859 2.319635 268 6 0 -7.822626 1.649999 5.699815 269 1 0 -7.219596 0.761187 5.463404 270 1 0 -7.219596 2.538811 5.463404 271 6 0 -13.584221 1.649999 4.044410 272 1 0 -13.488535 0.762742 4.677817 273 1 0 -14.581948 1.649999 3.592147 274 1 0 -13.488535 2.537256 4.677817 275 6 0 -8.240964 1.649999 7.160036 276 1 0 -7.355933 1.649999 7.805564 277 1 0 -8.839347 0.762712 7.388716 278 1 0 -8.839347 2.537286 7.388716 279 6 0 -12.500680 1.649999 -3.003822 280 1 0 -12.597361 2.538904 -2.363316 281 1 0 -12.597361 0.761094 -2.363316 282 6 0 -13.556501 1.649999 -4.095801 283 1 0 -13.455578 2.537235 -4.728395 284 1 0 -14.557849 1.649999 -3.651607 285 1 0 -13.455578 0.762763 -4.728395 286 6 0 -7.784621 1.649999 -5.710256 287 1 0 -7.183386 0.761215 -5.469795 288 1 0 -7.183386 2.538783 -5.469795 289 6 0 -8.193183 1.649999 -7.173110 290 1 0 -7.303520 1.649999 -7.812119 291 1 0 -8.789886 2.537361 -7.405960 292 1 0 -8.789886 0.762637 -7.405960 293 8 0 0.632613 1.649999 -6.301507 294 8 0 0.867390 1.649999 6.301507 295 6 0 -0.319671 1.649999 7.093780 296 1 0 -0.923592 0.761257 6.860877 297 1 0 -0.923592 2.538741 6.860877 298 6 0 0.105258 1.649999 8.551979 299 1 0 0.704186 0.762435 8.778670 300 1 0 -0.776781 1.649999 9.201459 301 1 0 0.704186 2.537563 8.778670 302 6 0 1.819674 1.649999 -7.093780 303 1 0 2.423595 2.538741 -6.860877 304 1 0 2.423595 0.761257 -6.860877 305 6 0 1.394745 1.649999 -8.551979 306 1 0 2.276783 1.649999 -9.201459 307 1 0 0.795817 2.537563 -8.778670 308 1 0 0.795817 0.762435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.3 long axis 2.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995602 -1.650000 -2.140381 2 6 0 -2.218738 -1.650000 -2.835913 3 6 0 -2.213957 -1.650000 -4.238706 4 6 0 -1.002202 -1.650000 -4.941665 5 6 0 0.213198 -1.650000 -4.252764 6 6 0 0.217302 -1.650000 -2.840662 7 6 0 1.447274 -1.650000 -2.120620 8 1 0 -6.863053 -1.650000 -2.457635 9 6 0 -6.903538 -1.650000 -1.375914 10 6 0 -6.911911 -1.650000 1.382692 11 6 0 -8.146016 -1.650000 -0.713356 12 6 0 -5.680334 -1.650000 -0.708299 13 6 0 -5.684504 -1.650000 0.722555 14 6 0 -8.150341 -1.650000 0.712430 15 1 0 -6.878643 -1.650000 2.464721 16 6 0 -9.409117 -1.650000 -1.446231 17 6 0 -11.857985 -1.650000 -2.865938 18 6 0 -9.440691 -1.650000 -2.863997 19 6 0 -10.635073 -1.650000 -0.739702 20 6 0 -11.841519 -1.650000 -1.484508 21 6 0 -10.623405 -1.650000 -3.576081 22 1 0 -8.512044 -1.650000 -3.415872 23 1 0 -12.788172 -1.650000 -0.964070 24 6 0 -10.639635 -1.650000 0.722172 25 6 0 -10.647156 -1.650000 3.558416 26 6 0 -11.850960 -1.650000 1.458963 27 6 0 -9.418371 -1.650000 1.436867 28 6 0 -9.459627 -1.650000 2.854438 29 6 0 -11.876858 -1.650000 2.840232 30 1 0 -12.794021 -1.650000 0.932137 31 1 0 -8.534435 -1.650000 3.412182 32 6 0 -4.467138 -1.650000 -1.449183 33 6 0 -3.444359 -1.650000 -2.107839 34 6 0 -4.474157 -1.650000 1.467957 35 6 0 -3.447274 -1.650000 2.120620 36 6 0 -2.217302 -1.650000 2.840662 37 6 0 0.213957 -1.650000 4.238706 38 6 0 -2.213198 -1.650000 4.252764 39 6 0 -1.004398 -1.650000 2.140381 40 6 0 0.218738 -1.650000 2.835913 41 6 0 -0.997798 -1.650000 4.941665 42 1 0 -3.160227 -1.650000 4.777153 43 1 0 -1.007841 -1.650000 1.058210 44 1 0 1.143669 -1.650000 4.796620 45 1 0 -0.992159 -1.650000 -1.058210 46 1 0 -3.143669 -1.650000 -4.796620 47 1 0 1.160227 -1.650000 -4.777153 48 6 0 2.474157 -1.650000 -1.467957 49 6 0 1.444359 -1.650000 2.107839 50 6 0 2.467138 -1.650000 1.449183 51 6 0 3.684504 -1.650000 -0.722555 52 6 0 6.146016 -1.650000 0.713356 53 6 0 3.680334 -1.650000 0.708299 54 6 0 4.911911 -1.650000 -1.382692 55 6 0 6.150341 -1.650000 -0.712430 56 6 0 4.903538 -1.650000 1.375914 57 1 0 4.878643 -1.650000 -2.464721 58 1 0 4.863053 -1.650000 2.457635 59 6 0 7.418371 -1.650000 -1.436867 60 6 0 9.876858 -1.650000 -2.840232 61 6 0 8.639635 -1.650000 -0.722172 62 6 0 7.459627 -1.650000 -2.854438 63 6 0 8.647156 -1.650000 -3.558416 64 6 0 9.850960 -1.650000 -1.458963 65 1 0 6.534435 -1.650000 -3.412182 66 1 0 10.794021 -1.650000 -0.932137 67 6 0 7.409117 -1.650000 1.446231 68 6 0 9.857985 -1.650000 2.865938 69 6 0 7.440691 -1.650000 2.863997 70 6 0 8.635073 -1.650000 0.739702 71 6 0 9.841519 -1.650000 1.484508 72 6 0 8.623405 -1.650000 3.576081 73 1 0 6.512044 -1.650000 3.415872 74 1 0 10.788172 -1.650000 0.964070 75 8 0 10.999701 -1.650000 -3.608075 76 8 0 8.762476 -1.650000 -4.914495 77 6 0 7.572627 -1.650000 -5.699815 78 1 0 6.969598 -0.761188 -5.463404 79 1 0 6.969598 -2.538812 -5.463404 80 6 0 7.990965 -1.650000 -7.160036 81 1 0 8.589348 -2.537287 -7.388716 82 1 0 8.589348 -0.762713 -7.388716 83 1 0 7.105935 -1.650000 -7.805564 84 6 0 12.269753 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138 1 0 -10.539888 -2.537362 -7.405960 139 8 0 -1.117388 -1.650000 -6.301507 140 8 0 -0.882612 -1.650000 6.301507 141 6 0 -2.069672 -1.650000 7.093780 142 1 0 -2.673593 -2.538742 6.860877 143 1 0 -2.673593 -0.761258 6.860877 144 6 0 -1.644744 -1.650000 8.551979 145 1 0 -1.045816 -2.537564 8.778670 146 1 0 -2.526782 -1.650000 9.201459 147 1 0 -1.045816 -0.762436 8.778670 148 6 0 0.069672 -1.650000 -7.093780 149 1 0 0.673593 -0.761258 -6.860877 150 1 0 0.673593 -2.538742 -6.860877 151 6 0 -0.355256 -1.650000 -8.551979 152 1 0 0.526782 -1.650000 -9.201459 153 1 0 -0.954184 -0.762436 -8.778670 154 1 0 -0.954184 -2.537564 -8.778670 155 6 0 1.004398 1.650000 -2.140381 156 6 0 -0.218738 1.650000 -2.835913 157 6 0 -0.213957 1.650000 -4.238706 158 6 0 0.997798 1.650000 -4.941665 159 6 0 2.213198 1.650000 -4.252764 160 6 0 2.217302 1.650000 -2.840662 161 6 0 3.447274 1.650000 -2.120620 162 1 0 -4.863053 1.650000 -2.457635 163 6 0 -4.903538 1.650000 -1.375914 164 6 0 -4.911911 1.650000 1.382692 165 6 0 -6.146016 1.650000 -0.713356 166 6 0 -3.680334 1.650000 -0.708299 167 6 0 -3.684504 1.650000 0.722555 168 6 0 -6.150341 1.650000 0.712430 169 1 0 -4.878643 1.650000 2.464721 170 6 0 -7.409117 1.650000 -1.446231 171 6 0 -9.857985 1.650000 -2.865938 172 6 0 -7.440691 1.650000 -2.863997 173 6 0 -8.635073 1.650000 -0.739702 174 6 0 -9.841519 1.650000 -1.484508 175 6 0 -8.623405 1.650000 -3.576081 176 1 0 -6.512044 1.650000 -3.415872 177 1 0 -10.788172 1.650000 -0.964070 178 6 0 -8.639635 1.650000 0.722172 179 6 0 -8.647156 1.650000 3.558416 180 6 0 -9.850960 1.650000 1.458963 181 6 0 -7.418371 1.650000 1.436867 182 6 0 -7.459627 1.650000 2.854438 183 6 0 -9.876858 1.650000 2.840232 184 1 0 -10.794021 1.650000 0.932137 185 1 0 -6.534435 1.650000 3.412182 186 6 0 -2.467138 1.650000 -1.449183 187 6 0 -1.444359 1.650000 -2.107839 188 6 0 -2.474157 1.650000 1.467957 189 6 0 -1.447274 1.650000 2.120620 190 6 0 -0.217302 1.650000 2.840662 191 6 0 2.213957 1.650000 4.238706 192 6 0 -0.213198 1.650000 4.252764 193 6 0 0.995602 1.650000 2.140381 194 6 0 2.218738 1.650000 2.835913 195 6 0 1.002202 1.650000 4.941665 196 1 0 -1.160227 1.650000 4.777153 197 1 0 0.992159 1.650000 1.058210 198 1 0 3.143669 1.650000 4.796620 199 1 0 1.007841 1.650000 -1.058210 200 1 0 -1.143669 1.650000 -4.796620 201 1 0 3.160227 1.650000 -4.777153 202 6 0 4.474157 1.650000 -1.467957 203 6 0 3.444359 1.650000 2.107839 204 6 0 4.467138 1.650000 1.449183 205 6 0 5.684504 1.650000 -0.722555 206 6 0 8.146016 1.650000 0.713356 207 6 0 5.680334 1.650000 0.708299 208 6 0 6.911911 1.650000 -1.382692 209 6 0 8.150341 1.650000 -0.712430 210 6 0 6.903538 1.650000 1.375914 211 1 0 6.878643 1.650000 -2.464721 212 1 0 6.863053 1.650000 2.457635 213 6 0 9.418371 1.650000 -1.436867 214 6 0 11.876858 1.650000 -2.840232 215 6 0 10.639635 1.650000 -0.722172 216 6 0 9.459627 1.650000 -2.854438 217 6 0 10.647156 1.650000 -3.558416 218 6 0 11.850960 1.650000 -1.458963 219 1 0 8.534435 1.650000 -3.412182 220 1 0 12.794021 1.650000 -0.932137 221 6 0 9.409117 1.650000 1.446231 222 6 0 11.857985 1.650000 2.865938 223 6 0 9.440691 1.650000 2.863997 224 6 0 10.635073 1.650000 0.739702 225 6 0 11.841519 1.650000 1.484508 226 6 0 10.623405 1.650000 3.576081 227 1 0 8.512044 1.650000 3.415872 228 1 0 12.788172 1.650000 0.964070 229 8 0 12.999701 1.650000 -3.608074 230 8 0 10.762476 1.650000 -4.914495 231 6 0 9.572627 1.650000 -5.699815 232 1 0 8.969598 2.538812 -5.463404 233 1 0 8.969598 0.761188 -5.463404 234 6 0 9.990965 1.650000 -7.160036 235 1 0 10.589348 0.762713 -7.388716 236 1 0 10.589348 2.537287 -7.388716 237 1 0 9.105935 1.650000 -7.805564 238 6 0 14.269753 1.650000 -2.960950 239 1 0 14.361216 0.761140 -2.319635 240 1 0 14.361216 2.538860 -2.319635 241 6 0 15.334223 1.650000 -4.044410 242 1 0 16.331950 1.650000 -3.592147 243 1 0 15.238537 2.537257 -4.677817 244 1 0 15.238537 0.762743 -4.677817 245 8 0 10.730150 1.650000 4.932243 246 8 0 12.975808 1.650000 3.641150 247 6 0 9.534623 1.650000 5.710256 248 1 0 8.933387 0.761216 5.469795 249 1 0 8.933387 2.538784 5.469795 250 6 0 14.250681 1.650000 3.003822 251 1 0 14.347362 2.538905 2.363316 252 1 0 14.347362 0.761095 2.363316 253 6 0 15.306502 1.650000 4.095801 254 1 0 16.307851 1.650000 3.651607 255 1 0 15.205579 0.762764 4.728395 256 1 0 15.205579 2.537236 4.728395 257 6 0 9.943184 1.650000 7.173110 258 1 0 10.539888 0.762638 7.405960 259 1 0 9.053521 1.650000 7.812119 260 1 0 10.539888 2.537362 7.405960 261 8 0 -8.730150 1.650000 -4.932243 262 8 0 -10.975808 1.650000 -3.641150 263 8 0 -8.762476 1.650000 4.914495 264 8 0 -10.999701 1.650000 3.608075 265 6 0 -12.269753 1.650000 2.960950 266 1 0 -12.361216 0.761140 2.319635 267 1 0 -12.361216 2.538860 2.319635 268 6 0 -7.572627 1.650000 5.699815 269 1 0 -6.969598 0.761188 5.463404 270 1 0 -6.969598 2.538812 5.463404 271 6 0 -13.334223 1.650000 4.044410 272 1 0 -13.238537 0.762743 4.677817 273 1 0 -14.331950 1.650000 3.592147 274 1 0 -13.238537 2.537257 4.677817 275 6 0 -7.990965 1.650000 7.160036 276 1 0 -7.105935 1.650000 7.805564 277 1 0 -8.589348 0.762713 7.388716 278 1 0 -8.589348 2.537287 7.388716 279 6 0 -12.250681 1.650000 -3.003822 280 1 0 -12.347362 2.538905 -2.363316 281 1 0 -12.347362 0.761095 -2.363316 282 6 0 -13.306502 1.650000 -4.095801 283 1 0 -13.205579 2.537236 -4.728395 284 1 0 -14.307851 1.650000 -3.651607 285 1 0 -13.205579 0.762764 -4.728395 286 6 0 -7.534623 1.650000 -5.710256 287 1 0 -6.933387 0.761216 -5.469795 288 1 0 -6.933387 2.538784 -5.469795 289 6 0 -7.943184 1.650000 -7.173110 290 1 0 -7.053521 1.650000 -7.812119 291 1 0 -8.539888 2.537362 -7.405960 292 1 0 -8.539888 0.762638 -7.405960 293 8 0 0.882612 1.650000 -6.301507 294 8 0 1.117388 1.650000 6.301507 295 6 0 -0.069672 1.650000 7.093780 296 1 0 -0.673593 0.761258 6.860877 297 1 0 -0.673593 2.538742 6.860877 298 6 0 0.355256 1.650000 8.551979 299 1 0 0.954184 0.762436 8.778670 300 1 0 -0.526782 1.650000 9.201459 301 1 0 0.954184 2.537564 8.778670 302 6 0 2.069672 1.650000 -7.093780 303 1 0 2.673593 2.538742 -6.860877 304 1 0 2.673593 0.761258 -6.860877 305 6 0 1.644744 1.650000 -8.551979 306 1 0 2.526782 1.650000 -9.201459 307 1 0 1.045816 2.537564 -8.778670 308 1 0 1.045816 0.762436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.3 long axis 2.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245603 -1.649999 -2.140381 2 6 0 -2.468739 -1.649999 -2.835913 3 6 0 -2.463958 -1.649999 -4.238706 4 6 0 -1.252203 -1.649999 -4.941665 5 6 0 -0.036803 -1.649999 -4.252764 6 6 0 -0.032698 -1.649999 -2.840662 7 6 0 1.197274 -1.649999 -2.120620 8 1 0 -7.113054 -1.649999 -2.457635 9 6 0 -7.153538 -1.649999 -1.375914 10 6 0 -7.161912 -1.649999 1.382692 11 6 0 -8.396017 -1.649999 -0.713356 12 6 0 -5.930334 -1.649999 -0.708299 13 6 0 -5.934504 -1.649999 0.722555 14 6 0 -8.400341 -1.649999 0.712430 15 1 0 -7.128643 -1.649999 2.464721 16 6 0 -9.659118 -1.649999 -1.446231 17 6 0 -12.107985 -1.649999 -2.865938 18 6 0 -9.690691 -1.649999 -2.863997 19 6 0 -10.885073 -1.649999 -0.739702 20 6 0 -12.091519 -1.649999 -1.484508 21 6 0 -10.873405 -1.649999 -3.576081 22 1 0 -8.762044 -1.649999 -3.415872 23 1 0 -13.038173 -1.649999 -0.964070 24 6 0 -10.889636 -1.649999 0.722172 25 6 0 -10.897156 -1.649999 3.558416 26 6 0 -12.100961 -1.649999 1.458963 27 6 0 -9.668372 -1.649999 1.436867 28 6 0 -9.709627 -1.649999 2.854438 29 6 0 -12.126858 -1.649999 2.840232 30 1 0 -13.044022 -1.649999 0.932137 31 1 0 -8.784436 -1.649999 3.412182 32 6 0 -4.717139 -1.649999 -1.449183 33 6 0 -3.694359 -1.649999 -2.107839 34 6 0 -4.724158 -1.649999 1.467957 35 6 0 -3.697275 -1.649999 2.120620 36 6 0 -2.467303 -1.649999 2.840662 37 6 0 -0.036043 -1.649999 4.238706 38 6 0 -2.463198 -1.649999 4.252764 39 6 0 -1.254398 -1.649999 2.140381 40 6 0 -0.031262 -1.649999 2.835913 41 6 0 -1.247798 -1.649999 4.941665 42 1 0 -3.410227 -1.649999 4.777153 43 1 0 -1.257842 -1.649999 1.058210 44 1 0 0.893669 -1.649999 4.796620 45 1 0 -1.242159 -1.649999 -1.058210 46 1 0 -3.393670 -1.649999 -4.796620 47 1 0 0.910226 -1.649999 -4.777153 48 6 0 2.224157 -1.649999 -1.467957 49 6 0 1.194358 -1.649999 2.107839 50 6 0 2.217138 -1.649999 1.449183 51 6 0 3.434503 -1.649999 -0.722555 52 6 0 5.896016 -1.649999 0.713356 53 6 0 3.430333 -1.649999 0.708299 54 6 0 4.661911 -1.649999 -1.382692 55 6 0 5.900340 -1.649999 -0.712430 56 6 0 4.653537 -1.649999 1.375914 57 1 0 4.628642 -1.649999 -2.464721 58 1 0 4.613053 -1.649999 2.457635 59 6 0 7.168371 -1.649999 -1.436867 60 6 0 9.626857 -1.649999 -2.840232 61 6 0 8.389635 -1.649999 -0.722172 62 6 0 7.209627 -1.649999 -2.854438 63 6 0 8.397155 -1.649999 -3.558416 64 6 0 9.600960 -1.649999 -1.458963 65 1 0 6.284435 -1.649999 -3.412182 66 1 0 10.544021 -1.649999 -0.932137 67 6 0 7.159117 -1.649999 1.446231 68 6 0 9.607984 -1.649999 2.865938 69 6 0 7.190690 -1.649999 2.863997 70 6 0 8.385072 -1.649999 0.739702 71 6 0 9.591518 -1.649999 1.484508 72 6 0 8.373404 -1.649999 3.576081 73 1 0 6.262043 -1.649999 3.415872 74 1 0 10.538172 -1.649999 0.964070 75 8 0 10.749700 -1.649999 -3.608075 76 8 0 8.512475 -1.649999 -4.914495 77 6 0 7.322627 -1.649999 -5.699815 78 1 0 6.719597 -0.761187 -5.463404 79 1 0 6.719597 -2.538811 -5.463404 80 6 0 7.740965 -1.649999 -7.160036 81 1 0 8.339348 -2.537286 -7.388716 82 1 0 8.339348 -0.762712 -7.388716 83 1 0 6.855934 -1.649999 -7.805564 84 6 0 12.019752 -1.649999 -2.960950 85 1 0 12.111215 -2.538859 -2.319635 86 1 0 12.111215 -0.761139 -2.319635 87 6 0 13.084222 -1.649999 -4.044410 88 1 0 14.081949 -1.649999 -3.592147 89 1 0 12.988536 -0.762742 -4.677817 90 1 0 12.988536 -2.537256 -4.677817 91 8 0 8.480150 -1.649999 4.932243 92 8 0 10.725808 -1.649999 3.641150 93 6 0 7.284622 -1.649999 5.710256 94 1 0 6.683387 -2.538783 5.469795 95 1 0 6.683387 -0.761215 5.469795 96 6 0 12.000681 -1.649999 3.003822 97 1 0 12.097362 -0.761094 2.363316 98 1 0 12.097362 -2.538904 2.363316 99 6 0 13.056502 -1.649999 4.095801 100 1 0 14.057850 -1.649999 3.651607 101 1 0 12.955579 -2.537235 4.728395 102 1 0 12.955579 -0.762763 4.728395 103 6 0 7.693184 -1.649999 7.173110 104 1 0 8.289887 -2.537361 7.405960 105 1 0 6.803521 -1.649999 7.812119 106 1 0 8.289887 -0.762637 7.405960 107 8 0 -10.980150 -1.649999 -4.932243 108 8 0 -13.225809 -1.649999 -3.641150 109 8 0 -11.012476 -1.649999 4.914495 110 8 0 -13.249701 -1.649999 3.608074 111 6 0 -14.519753 -1.649999 2.960950 112 1 0 -14.611216 -2.538859 2.319635 113 1 0 -14.611216 -0.761139 2.319635 114 6 0 -9.822628 -1.649999 5.699815 115 1 0 -9.219598 -2.538811 5.463404 116 1 0 -9.219598 -0.761187 5.463404 117 6 0 -15.584223 -1.649999 4.044410 118 1 0 -15.488537 -2.537256 4.677817 119 1 0 -16.581950 -1.649999 3.592147 120 1 0 -15.488537 -0.762742 4.677817 121 6 0 -10.240966 -1.649999 7.160036 122 1 0 -9.355935 -1.649999 7.805564 123 1 0 -10.839349 -2.537286 7.388716 124 1 0 -10.839349 -0.762712 7.388716 125 6 0 -14.500682 -1.649999 -3.003822 126 1 0 -14.597363 -0.761094 -2.363316 127 1 0 -14.597363 -2.538904 -2.363316 128 6 0 -15.556503 -1.649999 -4.095801 129 1 0 -15.455580 -0.762763 -4.728395 130 1 0 -16.557851 -1.649999 -3.651607 131 1 0 -15.455580 -2.537235 -4.728395 132 6 0 -9.784623 -1.649999 -5.710256 133 1 0 -9.183388 -2.538783 -5.469795 134 1 0 -9.183388 -0.761215 -5.469795 135 6 0 -10.193185 -1.649999 -7.173110 136 1 0 -9.303522 -1.649999 -7.812119 137 1 0 -10.789888 -0.762637 -7.405960 138 1 0 -10.789888 -2.537361 -7.405960 139 8 0 -1.367389 -1.649999 -6.301507 140 8 0 -1.132612 -1.649999 6.301507 141 6 0 -2.319673 -1.649999 7.093780 142 1 0 -2.923594 -2.538741 6.860877 143 1 0 -2.923594 -0.761257 6.860877 144 6 0 -1.894744 -1.649999 8.551979 145 1 0 -1.295816 -2.537563 8.778670 146 1 0 -2.776783 -1.649999 9.201459 147 1 0 -1.295816 -0.762435 8.778670 148 6 0 -0.180328 -1.649999 -7.093780 149 1 0 0.423593 -0.761257 -6.860877 150 1 0 0.423593 -2.538741 -6.860877 151 6 0 -0.605257 -1.649999 -8.551979 152 1 0 0.276782 -1.649999 -9.201459 153 1 0 -1.204185 -0.762435 -8.778670 154 1 0 -1.204185 -2.537563 -8.778670 155 6 0 1.254398 1.649999 -2.140381 156 6 0 0.031262 1.649999 -2.835913 157 6 0 0.036043 1.649999 -4.238706 158 6 0 1.247798 1.649999 -4.941665 159 6 0 2.463198 1.649999 -4.252764 160 6 0 2.467303 1.649999 -2.840662 161 6 0 3.697275 1.649999 -2.120620 162 1 0 -4.613053 1.649999 -2.457635 163 6 0 -4.653537 1.649999 -1.375914 164 6 0 -4.661911 1.649999 1.382692 165 6 0 -5.896016 1.649999 -0.713356 166 6 0 -3.430333 1.649999 -0.708299 167 6 0 -3.434503 1.649999 0.722555 168 6 0 -5.900340 1.649999 0.712430 169 1 0 -4.628642 1.649999 2.464721 170 6 0 -7.159117 1.649999 -1.446231 171 6 0 -9.607984 1.649999 -2.865938 172 6 0 -7.190690 1.649999 -2.863997 173 6 0 -8.385072 1.649999 -0.739702 174 6 0 -9.591518 1.649999 -1.484508 175 6 0 -8.373404 1.649999 -3.576081 176 1 0 -6.262043 1.649999 -3.415872 177 1 0 -10.538172 1.649999 -0.964070 178 6 0 -8.389635 1.649999 0.722172 179 6 0 -8.397155 1.649999 3.558416 180 6 0 -9.600960 1.649999 1.458963 181 6 0 -7.168371 1.649999 1.436867 182 6 0 -7.209627 1.649999 2.854438 183 6 0 -9.626857 1.649999 2.840232 184 1 0 -10.544021 1.649999 0.932137 185 1 0 -6.284435 1.649999 3.412182 186 6 0 -2.217138 1.649999 -1.449183 187 6 0 -1.194358 1.649999 -2.107839 188 6 0 -2.224157 1.649999 1.467957 189 6 0 -1.197274 1.649999 2.120620 190 6 0 0.032698 1.649999 2.840662 191 6 0 2.463958 1.649999 4.238706 192 6 0 0.036803 1.649999 4.252764 193 6 0 1.245603 1.649999 2.140381 194 6 0 2.468739 1.649999 2.835913 195 6 0 1.252203 1.649999 4.941665 196 1 0 -0.910226 1.649999 4.777153 197 1 0 1.242159 1.649999 1.058210 198 1 0 3.393670 1.649999 4.796620 199 1 0 1.257842 1.649999 -1.058210 200 1 0 -0.893669 1.649999 -4.796620 201 1 0 3.410227 1.649999 -4.777153 202 6 0 4.724158 1.649999 -1.467957 203 6 0 3.694359 1.649999 2.107839 204 6 0 4.717139 1.649999 1.449183 205 6 0 5.934504 1.649999 -0.722555 206 6 0 8.396017 1.649999 0.713356 207 6 0 5.930334 1.649999 0.708299 208 6 0 7.161912 1.649999 -1.382692 209 6 0 8.400341 1.649999 -0.712430 210 6 0 7.153538 1.649999 1.375914 211 1 0 7.128643 1.649999 -2.464721 212 1 0 7.113054 1.649999 2.457635 213 6 0 9.668372 1.649999 -1.436867 214 6 0 12.126858 1.649999 -2.840232 215 6 0 10.889636 1.649999 -0.722172 216 6 0 9.709627 1.649999 -2.854438 217 6 0 10.897156 1.649999 -3.558416 218 6 0 12.100961 1.649999 -1.458963 219 1 0 8.784436 1.649999 -3.412182 220 1 0 13.044022 1.649999 -0.932137 221 6 0 9.659118 1.649999 1.446231 222 6 0 12.107985 1.649999 2.865938 223 6 0 9.690691 1.649999 2.863997 224 6 0 10.885073 1.649999 0.739702 225 6 0 12.091519 1.649999 1.484508 226 6 0 10.873405 1.649999 3.576081 227 1 0 8.762044 1.649999 3.415872 228 1 0 13.038173 1.649999 0.964070 229 8 0 13.249701 1.649999 -3.608074 230 8 0 11.012476 1.649999 -4.914495 231 6 0 9.822628 1.649999 -5.699815 232 1 0 9.219598 2.538811 -5.463404 233 1 0 9.219598 0.761187 -5.463404 234 6 0 10.240966 1.649999 -7.160036 235 1 0 10.839349 0.762712 -7.388716 236 1 0 10.839349 2.537286 -7.388716 237 1 0 9.355935 1.649999 -7.805564 238 6 0 14.519753 1.649999 -2.960950 239 1 0 14.611216 0.761139 -2.319635 240 1 0 14.611216 2.538859 -2.319635 241 6 0 15.584223 1.649999 -4.044410 242 1 0 16.581950 1.649999 -3.592147 243 1 0 15.488537 2.537256 -4.677817 244 1 0 15.488537 0.762742 -4.677817 245 8 0 10.980150 1.649999 4.932243 246 8 0 13.225809 1.649999 3.641150 247 6 0 9.784623 1.649999 5.710256 248 1 0 9.183388 0.761215 5.469795 249 1 0 9.183388 2.538783 5.469795 250 6 0 14.500682 1.649999 3.003822 251 1 0 14.597363 2.538904 2.363316 252 1 0 14.597363 0.761094 2.363316 253 6 0 15.556503 1.649999 4.095801 254 1 0 16.557851 1.649999 3.651607 255 1 0 15.455580 0.762763 4.728395 256 1 0 15.455580 2.537235 4.728395 257 6 0 10.193185 1.649999 7.173110 258 1 0 10.789888 0.762637 7.405960 259 1 0 9.303522 1.649999 7.812119 260 1 0 10.789888 2.537361 7.405960 261 8 0 -8.480150 1.649999 -4.932243 262 8 0 -10.725808 1.649999 -3.641150 263 8 0 -8.512475 1.649999 4.914495 264 8 0 -10.749700 1.649999 3.608075 265 6 0 -12.019752 1.649999 2.960950 266 1 0 -12.111215 0.761139 2.319635 267 1 0 -12.111215 2.538859 2.319635 268 6 0 -7.322627 1.649999 5.699815 269 1 0 -6.719597 0.761187 5.463404 270 1 0 -6.719597 2.538811 5.463404 271 6 0 -13.084222 1.649999 4.044410 272 1 0 -12.988536 0.762742 4.677817 273 1 0 -14.081949 1.649999 3.592147 274 1 0 -12.988536 2.537256 4.677817 275 6 0 -7.740965 1.649999 7.160036 276 1 0 -6.855934 1.649999 7.805564 277 1 0 -8.339348 0.762712 7.388716 278 1 0 -8.339348 2.537286 7.388716 279 6 0 -12.000681 1.649999 -3.003822 280 1 0 -12.097362 2.538904 -2.363316 281 1 0 -12.097362 0.761094 -2.363316 282 6 0 -13.056502 1.649999 -4.095801 283 1 0 -12.955579 2.537235 -4.728395 284 1 0 -14.057850 1.649999 -3.651607 285 1 0 -12.955579 0.762763 -4.728395 286 6 0 -7.284622 1.649999 -5.710256 287 1 0 -6.683387 0.761215 -5.469795 288 1 0 -6.683387 2.538783 -5.469795 289 6 0 -7.693184 1.649999 -7.173110 290 1 0 -6.803521 1.649999 -7.812119 291 1 0 -8.289887 2.537361 -7.405960 292 1 0 -8.289887 0.762637 -7.405960 293 8 0 1.132612 1.649999 -6.301507 294 8 0 1.367389 1.649999 6.301507 295 6 0 0.180328 1.649999 7.093780 296 1 0 -0.423593 0.761257 6.860877 297 1 0 -0.423593 2.538741 6.860877 298 6 0 0.605257 1.649999 8.551979 299 1 0 1.204185 0.762435 8.778670 300 1 0 -0.276782 1.649999 9.201459 301 1 0 1.204185 2.537563 8.778670 302 6 0 2.319673 1.649999 -7.093780 303 1 0 2.923594 2.538741 -6.860877 304 1 0 2.923594 0.761257 -6.860877 305 6 0 1.894744 1.649999 -8.551979 306 1 0 2.776783 1.649999 -9.201459 307 1 0 1.295816 2.537563 -8.778670 308 1 0 1.295816 0.762435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.3 long axis 3.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495603 -1.650000 -2.140381 2 6 0 -2.718739 -1.650000 -2.835913 3 6 0 -2.713958 -1.650000 -4.238706 4 6 0 -1.502203 -1.650000 -4.941665 5 6 0 -0.286803 -1.650000 -4.252764 6 6 0 -0.282698 -1.650000 -2.840662 7 6 0 0.947274 -1.650000 -2.120620 8 1 0 -7.363054 -1.650000 -2.457635 9 6 0 -7.403538 -1.650000 -1.375914 10 6 0 -7.411912 -1.650000 1.382692 11 6 0 -8.646017 -1.650000 -0.713356 12 6 0 -6.180334 -1.650000 -0.708299 13 6 0 -6.184504 -1.650000 0.722555 14 6 0 -8.650341 -1.650000 0.712430 15 1 0 -7.378643 -1.650000 2.464721 16 6 0 -9.909118 -1.650000 -1.446231 17 6 0 -12.357985 -1.650000 -2.865938 18 6 0 -9.940691 -1.650000 -2.863997 19 6 0 -11.135073 -1.650000 -0.739702 20 6 0 -12.341519 -1.650000 -1.484508 21 6 0 -11.123405 -1.650000 -3.576081 22 1 0 -9.012044 -1.650000 -3.415872 23 1 0 -13.288173 -1.650000 -0.964070 24 6 0 -11.139636 -1.650000 0.722172 25 6 0 -11.147156 -1.650000 3.558416 26 6 0 -12.350961 -1.650000 1.458963 27 6 0 -9.918372 -1.650000 1.436867 28 6 0 -9.959628 -1.650000 2.854438 29 6 0 -12.376858 -1.650000 2.840232 30 1 0 -13.294022 -1.650000 0.932137 31 1 0 -9.034436 -1.650000 3.412182 32 6 0 -4.967139 -1.650000 -1.449183 33 6 0 -3.944360 -1.650000 -2.107839 34 6 0 -4.974158 -1.650000 1.467957 35 6 0 -3.947275 -1.650000 2.120620 36 6 0 -2.717303 -1.650000 2.840662 37 6 0 -0.286043 -1.650000 4.238706 38 6 0 -2.713199 -1.650000 4.252764 39 6 0 -1.504398 -1.650000 2.140381 40 6 0 -0.281263 -1.650000 2.835913 41 6 0 -1.497798 -1.650000 4.941665 42 1 0 -3.660227 -1.650000 4.777153 43 1 0 -1.507842 -1.650000 1.058210 44 1 0 0.643669 -1.650000 4.796620 45 1 0 -1.492159 -1.650000 -1.058210 46 1 0 -3.643670 -1.650000 -4.796620 47 1 0 0.660226 -1.650000 -4.777153 48 6 0 1.974157 -1.650000 -1.467957 49 6 0 0.944358 -1.650000 2.107839 50 6 0 1.967138 -1.650000 1.449183 51 6 0 3.184503 -1.650000 -0.722555 52 6 0 5.646016 -1.650000 0.713356 53 6 0 3.180333 -1.650000 0.708299 54 6 0 4.411910 -1.650000 -1.382692 55 6 0 5.650340 -1.650000 -0.712430 56 6 0 4.403537 -1.650000 1.375914 57 1 0 4.378642 -1.650000 -2.464721 58 1 0 4.363052 -1.650000 2.457635 59 6 0 6.918371 -1.650000 -1.436867 60 6 0 9.376857 -1.650000 -2.840232 61 6 0 8.139634 -1.650000 -0.722172 62 6 0 6.959626 -1.650000 -2.854438 63 6 0 8.147155 -1.650000 -3.558416 64 6 0 9.350960 -1.650000 -1.458963 65 1 0 6.034435 -1.650000 -3.412182 66 1 0 10.294021 -1.650000 -0.932137 67 6 0 6.909116 -1.650000 1.446231 68 6 0 9.357984 -1.650000 2.865938 69 6 0 6.940690 -1.650000 2.863997 70 6 0 8.135072 -1.650000 0.739702 71 6 0 9.341518 -1.650000 1.484508 72 6 0 8.123404 -1.650000 3.576081 73 1 0 6.012043 -1.650000 3.415872 74 1 0 10.288172 -1.650000 0.964070 75 8 0 10.499700 -1.650000 -3.608075 76 8 0 8.262475 -1.650000 -4.914495 77 6 0 7.072627 -1.650000 -5.699815 78 1 0 6.469597 -0.761188 -5.463404 79 1 0 6.469597 -2.538812 -5.463404 80 6 0 7.490965 -1.650000 -7.160036 81 1 0 8.089347 -2.537287 -7.388716 82 1 0 8.089347 -0.762713 -7.388716 83 1 0 6.605934 -1.650000 -7.805564 84 6 0 11.769752 -1.650000 -2.960950 85 1 0 11.861215 -2.538860 -2.319635 86 1 0 11.861215 -0.761140 -2.319635 87 6 0 12.834222 -1.650000 -4.044410 88 1 0 13.831949 -1.650000 -3.592147 89 1 0 12.738536 -0.762743 -4.677817 90 1 0 12.738536 -2.537257 -4.677817 91 8 0 8.230149 -1.650000 4.932243 92 8 0 10.475807 -1.650000 3.641150 93 6 0 7.034622 -1.650000 5.710256 94 1 0 6.433386 -2.538784 5.469795 95 1 0 6.433386 -0.761216 5.469795 96 6 0 11.750681 -1.650000 3.003822 97 1 0 11.847362 -0.761095 2.363316 98 1 0 11.847362 -2.538905 2.363316 99 6 0 12.806502 -1.650000 4.095801 100 1 0 13.807850 -1.650000 3.651607 101 1 0 12.705579 -2.537236 4.728395 102 1 0 12.705579 -0.762764 4.728395 103 6 0 7.443183 -1.650000 7.173110 104 1 0 8.039887 -2.537362 7.405960 105 1 0 6.553520 -1.650000 7.812119 106 1 0 8.039887 -0.762638 7.405960 107 8 0 -11.230151 -1.650000 -4.932243 108 8 0 -13.475809 -1.650000 -3.641150 109 8 0 -11.262476 -1.650000 4.914495 110 8 0 -13.499701 -1.650000 3.608074 111 6 0 -14.769753 -1.650000 2.960950 112 1 0 -14.861216 -2.538860 2.319635 113 1 0 -14.861216 -0.761140 2.319635 114 6 0 -10.072628 -1.650000 5.699815 115 1 0 -9.469598 -2.538812 5.463404 116 1 0 -9.469598 -0.761188 5.463404 117 6 0 -15.834223 -1.650000 4.044410 118 1 0 -15.738537 -2.537257 4.677817 119 1 0 -16.831950 -1.650000 3.592147 120 1 0 -15.738537 -0.762743 4.677817 121 6 0 -10.490966 -1.650000 7.160036 122 1 0 -9.605936 -1.650000 7.805564 123 1 0 -11.089349 -2.537287 7.388716 124 1 0 -11.089349 -0.762713 7.388716 125 6 0 -14.750682 -1.650000 -3.003822 126 1 0 -14.847363 -0.761095 -2.363316 127 1 0 -14.847363 -2.538905 -2.363316 128 6 0 -15.806503 -1.650000 -4.095801 129 1 0 -15.705580 -0.762764 -4.728395 130 1 0 -16.807851 -1.650000 -3.651607 131 1 0 -15.705580 -2.537236 -4.728395 132 6 0 -10.034624 -1.650000 -5.710256 133 1 0 -9.433388 -2.538784 -5.469795 134 1 0 -9.433388 -0.761216 -5.469795 135 6 0 -10.443185 -1.650000 -7.173110 136 1 0 -9.553522 -1.650000 -7.812119 137 1 0 -11.039888 -0.762638 -7.405960 138 1 0 -11.039888 -2.537362 -7.405960 139 8 0 -1.617389 -1.650000 -6.301507 140 8 0 -1.382613 -1.650000 6.301507 141 6 0 -2.569673 -1.650000 7.093780 142 1 0 -3.173594 -2.538742 6.860877 143 1 0 -3.173594 -0.761258 6.860877 144 6 0 -2.144744 -1.650000 8.551979 145 1 0 -1.545817 -2.537564 8.778670 146 1 0 -3.026783 -1.650000 9.201459 147 1 0 -1.545817 -0.762436 8.778670 148 6 0 -0.430328 -1.650000 -7.093780 149 1 0 0.173593 -0.761258 -6.860877 150 1 0 0.173593 -2.538742 -6.860877 151 6 0 -0.855257 -1.650000 -8.551979 152 1 0 0.026781 -1.650000 -9.201459 153 1 0 -1.454185 -0.762436 -8.778670 154 1 0 -1.454185 -2.537564 -8.778670 155 6 0 1.504398 1.650000 -2.140381 156 6 0 0.281263 1.650000 -2.835913 157 6 0 0.286043 1.650000 -4.238706 158 6 0 1.497798 1.650000 -4.941665 159 6 0 2.713199 1.650000 -4.252764 160 6 0 2.717303 1.650000 -2.840662 161 6 0 3.947275 1.650000 -2.120620 162 1 0 -4.363052 1.650000 -2.457635 163 6 0 -4.403537 1.650000 -1.375914 164 6 0 -4.411910 1.650000 1.382692 165 6 0 -5.646016 1.650000 -0.713356 166 6 0 -3.180333 1.650000 -0.708299 167 6 0 -3.184503 1.650000 0.722555 168 6 0 -5.650340 1.650000 0.712430 169 1 0 -4.378642 1.650000 2.464721 170 6 0 -6.909116 1.650000 -1.446231 171 6 0 -9.357984 1.650000 -2.865938 172 6 0 -6.940690 1.650000 -2.863997 173 6 0 -8.135072 1.650000 -0.739702 174 6 0 -9.341518 1.650000 -1.484508 175 6 0 -8.123404 1.650000 -3.576081 176 1 0 -6.012043 1.650000 -3.415872 177 1 0 -10.288172 1.650000 -0.964070 178 6 0 -8.139634 1.650000 0.722172 179 6 0 -8.147155 1.650000 3.558416 180 6 0 -9.350960 1.650000 1.458963 181 6 0 -6.918371 1.650000 1.436867 182 6 0 -6.959626 1.650000 2.854438 183 6 0 -9.376857 1.650000 2.840232 184 1 0 -10.294021 1.650000 0.932137 185 1 0 -6.034435 1.650000 3.412182 186 6 0 -1.967138 1.650000 -1.449183 187 6 0 -0.944358 1.650000 -2.107839 188 6 0 -1.974157 1.650000 1.467957 189 6 0 -0.947274 1.650000 2.120620 190 6 0 0.282698 1.650000 2.840662 191 6 0 2.713958 1.650000 4.238706 192 6 0 0.286803 1.650000 4.252764 193 6 0 1.495603 1.650000 2.140381 194 6 0 2.718739 1.650000 2.835913 195 6 0 1.502203 1.650000 4.941665 196 1 0 -0.660226 1.650000 4.777153 197 1 0 1.492159 1.650000 1.058210 198 1 0 3.643670 1.650000 4.796620 199 1 0 1.507842 1.650000 -1.058210 200 1 0 -0.643669 1.650000 -4.796620 201 1 0 3.660227 1.650000 -4.777153 202 6 0 4.974158 1.650000 -1.467957 203 6 0 3.944360 1.650000 2.107839 204 6 0 4.967139 1.650000 1.449183 205 6 0 6.184504 1.650000 -0.722555 206 6 0 8.646017 1.650000 0.713356 207 6 0 6.180334 1.650000 0.708299 208 6 0 7.411912 1.650000 -1.382692 209 6 0 8.650341 1.650000 -0.712430 210 6 0 7.403538 1.650000 1.375914 211 1 0 7.378643 1.650000 -2.464721 212 1 0 7.363054 1.650000 2.457635 213 6 0 9.918372 1.650000 -1.436867 214 6 0 12.376858 1.650000 -2.840232 215 6 0 11.139636 1.650000 -0.722172 216 6 0 9.959628 1.650000 -2.854438 217 6 0 11.147156 1.650000 -3.558416 218 6 0 12.350961 1.650000 -1.458963 219 1 0 9.034436 1.650000 -3.412182 220 1 0 13.294022 1.650000 -0.932137 221 6 0 9.909118 1.650000 1.446231 222 6 0 12.357985 1.650000 2.865938 223 6 0 9.940691 1.650000 2.863997 224 6 0 11.135073 1.650000 0.739702 225 6 0 12.341519 1.650000 1.484508 226 6 0 11.123405 1.650000 3.576081 227 1 0 9.012044 1.650000 3.415872 228 1 0 13.288173 1.650000 0.964070 229 8 0 13.499701 1.650000 -3.608074 230 8 0 11.262476 1.650000 -4.914495 231 6 0 10.072628 1.650000 -5.699815 232 1 0 9.469598 2.538812 -5.463404 233 1 0 9.469598 0.761188 -5.463404 234 6 0 10.490966 1.650000 -7.160036 235 1 0 11.089349 0.762713 -7.388716 236 1 0 11.089349 2.537287 -7.388716 237 1 0 9.605936 1.650000 -7.805564 238 6 0 14.769753 1.650000 -2.960950 239 1 0 14.861216 0.761140 -2.319635 240 1 0 14.861216 2.538860 -2.319635 241 6 0 15.834223 1.650000 -4.044410 242 1 0 16.831950 1.650000 -3.592147 243 1 0 15.738537 2.537257 -4.677817 244 1 0 15.738537 0.762743 -4.677817 245 8 0 11.230151 1.650000 4.932243 246 8 0 13.475809 1.650000 3.641150 247 6 0 10.034624 1.650000 5.710256 248 1 0 9.433388 0.761216 5.469795 249 1 0 9.433388 2.538784 5.469795 250 6 0 14.750682 1.650000 3.003822 251 1 0 14.847363 2.538905 2.363316 252 1 0 14.847363 0.761095 2.363316 253 6 0 15.806503 1.650000 4.095801 254 1 0 16.807851 1.650000 3.651607 255 1 0 15.705580 0.762764 4.728395 256 1 0 15.705580 2.537236 4.728395 257 6 0 10.443185 1.650000 7.173110 258 1 0 11.039888 0.762638 7.405960 259 1 0 9.553522 1.650000 7.812119 260 1 0 11.039888 2.537362 7.405960 261 8 0 -8.230149 1.650000 -4.932243 262 8 0 -10.475807 1.650000 -3.641150 263 8 0 -8.262475 1.650000 4.914495 264 8 0 -10.499700 1.650000 3.608075 265 6 0 -11.769752 1.650000 2.960950 266 1 0 -11.861215 0.761140 2.319635 267 1 0 -11.861215 2.538860 2.319635 268 6 0 -7.072627 1.650000 5.699815 269 1 0 -6.469597 0.761188 5.463404 270 1 0 -6.469597 2.538812 5.463404 271 6 0 -12.834222 1.650000 4.044410 272 1 0 -12.738536 0.762743 4.677817 273 1 0 -13.831949 1.650000 3.592147 274 1 0 -12.738536 2.537257 4.677817 275 6 0 -7.490965 1.650000 7.160036 276 1 0 -6.605934 1.650000 7.805564 277 1 0 -8.089347 0.762713 7.388716 278 1 0 -8.089347 2.537287 7.388716 279 6 0 -11.750681 1.650000 -3.003822 280 1 0 -11.847362 2.538905 -2.363316 281 1 0 -11.847362 0.761095 -2.363316 282 6 0 -12.806502 1.650000 -4.095801 283 1 0 -12.705579 2.537236 -4.728395 284 1 0 -13.807850 1.650000 -3.651607 285 1 0 -12.705579 0.762764 -4.728395 286 6 0 -7.034622 1.650000 -5.710256 287 1 0 -6.433386 0.761216 -5.469795 288 1 0 -6.433386 2.538784 -5.469795 289 6 0 -7.443183 1.650000 -7.173110 290 1 0 -6.553520 1.650000 -7.812119 291 1 0 -8.039887 2.537362 -7.405960 292 1 0 -8.039887 0.762638 -7.405960 293 8 0 1.382613 1.650000 -6.301507 294 8 0 1.617389 1.650000 6.301507 295 6 0 0.430328 1.650000 7.093780 296 1 0 -0.173593 0.761258 6.860877 297 1 0 -0.173593 2.538742 6.860877 298 6 0 0.855257 1.650000 8.551979 299 1 0 1.454185 0.762436 8.778670 300 1 0 -0.026781 1.650000 9.201459 301 1 0 1.454185 2.537564 8.778670 302 6 0 2.569673 1.650000 -7.093780 303 1 0 3.173594 2.538742 -6.860877 304 1 0 3.173594 0.761258 -6.860877 305 6 0 2.144744 1.650000 -8.551979 306 1 0 3.026783 1.650000 -9.201459 307 1 0 1.545817 2.537564 -8.778670 308 1 0 1.545817 0.762436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.3 long axis 3.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745603 -1.649999 -2.140381 2 6 0 -2.968739 -1.649999 -2.835913 3 6 0 -2.963958 -1.649999 -4.238706 4 6 0 -1.752203 -1.649999 -4.941665 5 6 0 -0.536803 -1.649999 -4.252764 6 6 0 -0.532698 -1.649999 -2.840662 7 6 0 0.697274 -1.649999 -2.120620 8 1 0 -7.613054 -1.649999 -2.457635 9 6 0 -7.653538 -1.649999 -1.375914 10 6 0 -7.661912 -1.649999 1.382692 11 6 0 -8.896017 -1.649999 -0.713356 12 6 0 -6.430334 -1.649999 -0.708299 13 6 0 -6.434504 -1.649999 0.722555 14 6 0 -8.900341 -1.649999 0.712430 15 1 0 -7.628643 -1.649999 2.464721 16 6 0 -10.159118 -1.649999 -1.446231 17 6 0 -12.607985 -1.649999 -2.865938 18 6 0 -10.190691 -1.649999 -2.863997 19 6 0 -11.385073 -1.649999 -0.739702 20 6 0 -12.591519 -1.649999 -1.484508 21 6 0 -11.373405 -1.649999 -3.576081 22 1 0 -9.262044 -1.649999 -3.415872 23 1 0 -13.538173 -1.649999 -0.964070 24 6 0 -11.389636 -1.649999 0.722172 25 6 0 -11.397156 -1.649999 3.558416 26 6 0 -12.600961 -1.649999 1.458963 27 6 0 -10.168372 -1.649999 1.436867 28 6 0 -10.209628 -1.649999 2.854438 29 6 0 -12.626858 -1.649999 2.840232 30 1 0 -13.544022 -1.649999 0.932137 31 1 0 -9.284436 -1.649999 3.412182 32 6 0 -5.217139 -1.649999 -1.449183 33 6 0 -4.194359 -1.649999 -2.107839 34 6 0 -5.224158 -1.649999 1.467957 35 6 0 -4.197275 -1.649999 2.120620 36 6 0 -2.967303 -1.649999 2.840662 37 6 0 -0.536043 -1.649999 4.238706 38 6 0 -2.963198 -1.649999 4.252764 39 6 0 -1.754398 -1.649999 2.140381 40 6 0 -0.531263 -1.649999 2.835913 41 6 0 -1.747798 -1.649999 4.941665 42 1 0 -3.910227 -1.649999 4.777153 43 1 0 -1.757842 -1.649999 1.058210 44 1 0 0.393669 -1.649999 4.796620 45 1 0 -1.742159 -1.649999 -1.058210 46 1 0 -3.893670 -1.649999 -4.796620 47 1 0 0.410226 -1.649999 -4.777153 48 6 0 1.724157 -1.649999 -1.467957 49 6 0 0.694358 -1.649999 2.107839 50 6 0 1.717138 -1.649999 1.449183 51 6 0 2.934503 -1.649999 -0.722555 52 6 0 5.396016 -1.649999 0.713356 53 6 0 2.930333 -1.649999 0.708299 54 6 0 4.161911 -1.649999 -1.382692 55 6 0 5.400340 -1.649999 -0.712430 56 6 0 4.153537 -1.649999 1.375914 57 1 0 4.128642 -1.649999 -2.464721 58 1 0 4.113053 -1.649999 2.457635 59 6 0 6.668371 -1.649999 -1.436867 60 6 0 9.126857 -1.649999 -2.840232 61 6 0 7.889635 -1.649999 -0.722172 62 6 0 6.709626 -1.649999 -2.854438 63 6 0 7.897155 -1.649999 -3.558416 64 6 0 9.100960 -1.649999 -1.458963 65 1 0 5.784435 -1.649999 -3.412182 66 1 0 10.044021 -1.649999 -0.932137 67 6 0 6.659117 -1.649999 1.446231 68 6 0 9.107984 -1.649999 2.865938 69 6 0 6.690690 -1.649999 2.863997 70 6 0 7.885072 -1.649999 0.739702 71 6 0 9.091518 -1.649999 1.484508 72 6 0 7.873404 -1.649999 3.576081 73 1 0 5.762043 -1.649999 3.415872 74 1 0 10.038172 -1.649999 0.964070 75 8 0 10.249700 -1.649999 -3.608075 76 8 0 8.012475 -1.649999 -4.914495 77 6 0 6.822627 -1.649999 -5.699815 78 1 0 6.219597 -0.761187 -5.463404 79 1 0 6.219597 -2.538811 -5.463404 80 6 0 7.240965 -1.649999 -7.160036 81 1 0 7.839347 -2.537286 -7.388716 82 1 0 7.839347 -0.762712 -7.388716 83 1 0 6.355934 -1.649999 -7.805564 84 6 0 11.519752 -1.649999 -2.960950 85 1 0 11.611215 -2.538859 -2.319635 86 1 0 11.611215 -0.761139 -2.319635 87 6 0 12.584222 -1.649999 -4.044410 88 1 0 13.581949 -1.649999 -3.592147 89 1 0 12.488536 -0.762742 -4.677817 90 1 0 12.488536 -2.537256 -4.677817 91 8 0 7.980149 -1.649999 4.932243 92 8 0 10.225808 -1.649999 3.641150 93 6 0 6.784622 -1.649999 5.710256 94 1 0 6.183387 -2.538783 5.469795 95 1 0 6.183387 -0.761215 5.469795 96 6 0 11.500681 -1.649999 3.003822 97 1 0 11.597362 -0.761094 2.363316 98 1 0 11.597362 -2.538904 2.363316 99 6 0 12.556502 -1.649999 4.095801 100 1 0 13.557850 -1.649999 3.651607 101 1 0 12.455579 -2.537235 4.728395 102 1 0 12.455579 -0.762763 4.728395 103 6 0 7.193184 -1.649999 7.173110 104 1 0 7.789887 -2.537361 7.405960 105 1 0 6.303521 -1.649999 7.812119 106 1 0 7.789887 -0.762637 7.405960 107 8 0 -11.480151 -1.649999 -4.932243 108 8 0 -13.725809 -1.649999 -3.641150 109 8 0 -11.512476 -1.649999 4.914495 110 8 0 -13.749701 -1.649999 3.608074 111 6 0 -15.019753 -1.649999 2.960950 112 1 0 -15.111216 -2.538859 2.319635 113 1 0 -15.111216 -0.761139 2.319635 114 6 0 -10.322628 -1.649999 5.699815 115 1 0 -9.719598 -2.538811 5.463404 116 1 0 -9.719598 -0.761187 5.463404 117 6 0 -16.084223 -1.649999 4.044410 118 1 0 -15.988537 -2.537256 4.677817 119 1 0 -17.081950 -1.649999 3.592147 120 1 0 -15.988537 -0.762742 4.677817 121 6 0 -10.740966 -1.649999 7.160036 122 1 0 -9.855935 -1.649999 7.805564 123 1 0 -11.339349 -2.537286 7.388716 124 1 0 -11.339349 -0.762712 7.388716 125 6 0 -15.000682 -1.649999 -3.003822 126 1 0 -15.097363 -0.761094 -2.363316 127 1 0 -15.097363 -2.538904 -2.363316 128 6 0 -16.056503 -1.649999 -4.095801 129 1 0 -15.955580 -0.762763 -4.728395 130 1 0 -17.057851 -1.649999 -3.651607 131 1 0 -15.955580 -2.537235 -4.728395 132 6 0 -10.284623 -1.649999 -5.710256 133 1 0 -9.683388 -2.538783 -5.469795 134 1 0 -9.683388 -0.761215 -5.469795 135 6 0 -10.693185 -1.649999 -7.173110 136 1 0 -9.803522 -1.649999 -7.812119 137 1 0 -11.289888 -0.762637 -7.405960 138 1 0 -11.289888 -2.537361 -7.405960 139 8 0 -1.867389 -1.649999 -6.301507 140 8 0 -1.632613 -1.649999 6.301507 141 6 0 -2.819673 -1.649999 7.093780 142 1 0 -3.423594 -2.538741 6.860877 143 1 0 -3.423594 -0.761257 6.860877 144 6 0 -2.394744 -1.649999 8.551979 145 1 0 -1.795816 -2.537563 8.778670 146 1 0 -3.276783 -1.649999 9.201459 147 1 0 -1.795816 -0.762435 8.778670 148 6 0 -0.680328 -1.649999 -7.093780 149 1 0 -0.076407 -0.761257 -6.860877 150 1 0 -0.076407 -2.538741 -6.860877 151 6 0 -1.105257 -1.649999 -8.551979 152 1 0 -0.223219 -1.649999 -9.201459 153 1 0 -1.704185 -0.762435 -8.778670 154 1 0 -1.704185 -2.537563 -8.778670 155 6 0 1.754398 1.649999 -2.140381 156 6 0 0.531263 1.649999 -2.835913 157 6 0 0.536043 1.649999 -4.238706 158 6 0 1.747798 1.649999 -4.941665 159 6 0 2.963198 1.649999 -4.252764 160 6 0 2.967303 1.649999 -2.840662 161 6 0 4.197275 1.649999 -2.120620 162 1 0 -4.113053 1.649999 -2.457635 163 6 0 -4.153537 1.649999 -1.375914 164 6 0 -4.161911 1.649999 1.382692 165 6 0 -5.396016 1.649999 -0.713356 166 6 0 -2.930333 1.649999 -0.708299 167 6 0 -2.934503 1.649999 0.722555 168 6 0 -5.400340 1.649999 0.712430 169 1 0 -4.128642 1.649999 2.464721 170 6 0 -6.659117 1.649999 -1.446231 171 6 0 -9.107984 1.649999 -2.865938 172 6 0 -6.690690 1.649999 -2.863997 173 6 0 -7.885072 1.649999 -0.739702 174 6 0 -9.091518 1.649999 -1.484508 175 6 0 -7.873404 1.649999 -3.576081 176 1 0 -5.762043 1.649999 -3.415872 177 1 0 -10.038172 1.649999 -0.964070 178 6 0 -7.889635 1.649999 0.722172 179 6 0 -7.897155 1.649999 3.558416 180 6 0 -9.100960 1.649999 1.458963 181 6 0 -6.668371 1.649999 1.436867 182 6 0 -6.709626 1.649999 2.854438 183 6 0 -9.126857 1.649999 2.840232 184 1 0 -10.044021 1.649999 0.932137 185 1 0 -5.784435 1.649999 3.412182 186 6 0 -1.717138 1.649999 -1.449183 187 6 0 -0.694358 1.649999 -2.107839 188 6 0 -1.724157 1.649999 1.467957 189 6 0 -0.697274 1.649999 2.120620 190 6 0 0.532698 1.649999 2.840662 191 6 0 2.963958 1.649999 4.238706 192 6 0 0.536803 1.649999 4.252764 193 6 0 1.745603 1.649999 2.140381 194 6 0 2.968739 1.649999 2.835913 195 6 0 1.752203 1.649999 4.941665 196 1 0 -0.410226 1.649999 4.777153 197 1 0 1.742159 1.649999 1.058210 198 1 0 3.893670 1.649999 4.796620 199 1 0 1.757842 1.649999 -1.058210 200 1 0 -0.393669 1.649999 -4.796620 201 1 0 3.910227 1.649999 -4.777153 202 6 0 5.224158 1.649999 -1.467957 203 6 0 4.194359 1.649999 2.107839 204 6 0 5.217139 1.649999 1.449183 205 6 0 6.434504 1.649999 -0.722555 206 6 0 8.896017 1.649999 0.713356 207 6 0 6.430334 1.649999 0.708299 208 6 0 7.661912 1.649999 -1.382692 209 6 0 8.900341 1.649999 -0.712430 210 6 0 7.653538 1.649999 1.375914 211 1 0 7.628643 1.649999 -2.464721 212 1 0 7.613054 1.649999 2.457635 213 6 0 10.168372 1.649999 -1.436867 214 6 0 12.626858 1.649999 -2.840232 215 6 0 11.389636 1.649999 -0.722172 216 6 0 10.209628 1.649999 -2.854438 217 6 0 11.397156 1.649999 -3.558416 218 6 0 12.600961 1.649999 -1.458963 219 1 0 9.284436 1.649999 -3.412182 220 1 0 13.544022 1.649999 -0.932137 221 6 0 10.159118 1.649999 1.446231 222 6 0 12.607985 1.649999 2.865938 223 6 0 10.190691 1.649999 2.863997 224 6 0 11.385073 1.649999 0.739702 225 6 0 12.591519 1.649999 1.484508 226 6 0 11.373405 1.649999 3.576081 227 1 0 9.262044 1.649999 3.415872 228 1 0 13.538173 1.649999 0.964070 229 8 0 13.749701 1.649999 -3.608074 230 8 0 11.512476 1.649999 -4.914495 231 6 0 10.322628 1.649999 -5.699815 232 1 0 9.719598 2.538811 -5.463404 233 1 0 9.719598 0.761187 -5.463404 234 6 0 10.740966 1.649999 -7.160036 235 1 0 11.339349 0.762712 -7.388716 236 1 0 11.339349 2.537286 -7.388716 237 1 0 9.855935 1.649999 -7.805564 238 6 0 15.019753 1.649999 -2.960950 239 1 0 15.111216 0.761139 -2.319635 240 1 0 15.111216 2.538859 -2.319635 241 6 0 16.084223 1.649999 -4.044410 242 1 0 17.081950 1.649999 -3.592147 243 1 0 15.988537 2.537256 -4.677817 244 1 0 15.988537 0.762742 -4.677817 245 8 0 11.480151 1.649999 4.932243 246 8 0 13.725809 1.649999 3.641150 247 6 0 10.284623 1.649999 5.710256 248 1 0 9.683388 0.761215 5.469795 249 1 0 9.683388 2.538783 5.469795 250 6 0 15.000682 1.649999 3.003822 251 1 0 15.097363 2.538904 2.363316 252 1 0 15.097363 0.761094 2.363316 253 6 0 16.056503 1.649999 4.095801 254 1 0 17.057851 1.649999 3.651607 255 1 0 15.955580 0.762763 4.728395 256 1 0 15.955580 2.537235 4.728395 257 6 0 10.693185 1.649999 7.173110 258 1 0 11.289888 0.762637 7.405960 259 1 0 9.803522 1.649999 7.812119 260 1 0 11.289888 2.537361 7.405960 261 8 0 -7.980149 1.649999 -4.932243 262 8 0 -10.225808 1.649999 -3.641150 263 8 0 -8.012475 1.649999 4.914495 264 8 0 -10.249700 1.649999 3.608075 265 6 0 -11.519752 1.649999 2.960950 266 1 0 -11.611215 0.761139 2.319635 267 1 0 -11.611215 2.538859 2.319635 268 6 0 -6.822627 1.649999 5.699815 269 1 0 -6.219597 0.761187 5.463404 270 1 0 -6.219597 2.538811 5.463404 271 6 0 -12.584222 1.649999 4.044410 272 1 0 -12.488536 0.762742 4.677817 273 1 0 -13.581949 1.649999 3.592147 274 1 0 -12.488536 2.537256 4.677817 275 6 0 -7.240965 1.649999 7.160036 276 1 0 -6.355934 1.649999 7.805564 277 1 0 -7.839347 0.762712 7.388716 278 1 0 -7.839347 2.537286 7.388716 279 6 0 -11.500681 1.649999 -3.003822 280 1 0 -11.597362 2.538904 -2.363316 281 1 0 -11.597362 0.761094 -2.363316 282 6 0 -12.556502 1.649999 -4.095801 283 1 0 -12.455579 2.537235 -4.728395 284 1 0 -13.557850 1.649999 -3.651607 285 1 0 -12.455579 0.762763 -4.728395 286 6 0 -6.784622 1.649999 -5.710256 287 1 0 -6.183387 0.761215 -5.469795 288 1 0 -6.183387 2.538783 -5.469795 289 6 0 -7.193184 1.649999 -7.173110 290 1 0 -6.303521 1.649999 -7.812119 291 1 0 -7.789887 2.537361 -7.405960 292 1 0 -7.789887 0.762637 -7.405960 293 8 0 1.632613 1.649999 -6.301507 294 8 0 1.867389 1.649999 6.301507 295 6 0 0.680328 1.649999 7.093780 296 1 0 0.076407 0.761257 6.860877 297 1 0 0.076407 2.538741 6.860877 298 6 0 1.105257 1.649999 8.551979 299 1 0 1.704185 0.762435 8.778670 300 1 0 0.223219 1.649999 9.201459 301 1 0 1.704185 2.537563 8.778670 302 6 0 2.819673 1.649999 -7.093780 303 1 0 3.423594 2.538741 -6.860877 304 1 0 3.423594 0.761257 -6.860877 305 6 0 2.394744 1.649999 -8.551979 306 1 0 3.276783 1.649999 -9.201459 307 1 0 1.795816 2.537563 -8.778670 308 1 0 1.795816 0.762435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.3 long axis 4.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995604 -1.649999 -2.140381 2 6 0 -3.218739 -1.649999 -2.835913 3 6 0 -3.213959 -1.649999 -4.238706 4 6 0 -2.002204 -1.649999 -4.941665 5 6 0 -0.786803 -1.649999 -4.252764 6 6 0 -0.782699 -1.649999 -2.840662 7 6 0 0.447273 -1.649999 -2.120620 8 1 0 -7.863054 -1.649999 -2.457635 9 6 0 -7.903539 -1.649999 -1.375914 10 6 0 -7.911912 -1.649999 1.382692 11 6 0 -9.146018 -1.649999 -0.713356 12 6 0 -6.680335 -1.649999 -0.708299 13 6 0 -6.684505 -1.649999 0.722555 14 6 0 -9.150342 -1.649999 0.712430 15 1 0 -7.878644 -1.649999 2.464721 16 6 0 -10.409118 -1.649999 -1.446231 17 6 0 -12.857986 -1.649999 -2.865938 18 6 0 -10.440692 -1.649999 -2.863997 19 6 0 -11.635074 -1.649999 -0.739702 20 6 0 -12.841520 -1.649999 -1.484508 21 6 0 -11.623406 -1.649999 -3.576081 22 1 0 -9.512045 -1.649999 -3.415872 23 1 0 -13.788174 -1.649999 -0.964070 24 6 0 -11.639636 -1.649999 0.722172 25 6 0 -11.647157 -1.649999 3.558416 26 6 0 -12.850961 -1.649999 1.458963 27 6 0 -10.418373 -1.649999 1.436867 28 6 0 -10.459628 -1.649999 2.854438 29 6 0 -12.876859 -1.649999 2.840232 30 1 0 -13.794022 -1.649999 0.932137 31 1 0 -9.534436 -1.649999 3.412182 32 6 0 -5.467140 -1.649999 -1.449183 33 6 0 -4.444360 -1.649999 -2.107839 34 6 0 -5.474159 -1.649999 1.467957 35 6 0 -4.447275 -1.649999 2.120620 36 6 0 -3.217304 -1.649999 2.840662 37 6 0 -0.786044 -1.649999 4.238706 38 6 0 -3.213199 -1.649999 4.252764 39 6 0 -2.004399 -1.649999 2.140381 40 6 0 -0.781263 -1.649999 2.835913 41 6 0 -1.997799 -1.649999 4.941665 42 1 0 -4.160228 -1.649999 4.777153 43 1 0 -2.007843 -1.649999 1.058210 44 1 0 0.143668 -1.649999 4.796620 45 1 0 -1.992160 -1.649999 -1.058210 46 1 0 -4.143671 -1.649999 -4.796620 47 1 0 0.160225 -1.649999 -4.777153 48 6 0 1.474156 -1.649999 -1.467957 49 6 0 0.444358 -1.649999 2.107839 50 6 0 1.467137 -1.649999 1.449183 51 6 0 2.684503 -1.649999 -0.722555 52 6 0 5.146015 -1.649999 0.713356 53 6 0 2.680332 -1.649999 0.708299 54 6 0 3.911910 -1.649999 -1.382692 55 6 0 5.150340 -1.649999 -0.712430 56 6 0 3.903537 -1.649999 1.375914 57 1 0 3.878642 -1.649999 -2.464721 58 1 0 3.863052 -1.649999 2.457635 59 6 0 6.418370 -1.649999 -1.436867 60 6 0 8.876857 -1.649999 -2.840232 61 6 0 7.639634 -1.649999 -0.722172 62 6 0 6.459626 -1.649999 -2.854438 63 6 0 7.647154 -1.649999 -3.558416 64 6 0 8.850959 -1.649999 -1.458963 65 1 0 5.534434 -1.649999 -3.412182 66 1 0 9.794020 -1.649999 -0.932137 67 6 0 6.409116 -1.649999 1.446231 68 6 0 8.857983 -1.649999 2.865938 69 6 0 6.440690 -1.649999 2.863997 70 6 0 7.635071 -1.649999 0.739702 71 6 0 8.841517 -1.649999 1.484508 72 6 0 7.623404 -1.649999 3.576081 73 1 0 5.512042 -1.649999 3.415872 74 1 0 9.788171 -1.649999 0.964070 75 8 0 9.999699 -1.649999 -3.608075 76 8 0 7.762474 -1.649999 -4.914495 77 6 0 6.572626 -1.649999 -5.699815 78 1 0 5.969596 -0.761187 -5.463404 79 1 0 5.969596 -2.538811 -5.463404 80 6 0 6.990964 -1.649999 -7.160036 81 1 0 7.589347 -2.537286 -7.388716 82 1 0 7.589347 -0.762712 -7.388716 83 1 0 6.105934 -1.649999 -7.805564 84 6 0 11.269752 -1.649999 -2.960950 85 1 0 11.361214 -2.538859 -2.319635 86 1 0 11.361214 -0.761139 -2.319635 87 6 0 12.334221 -1.649999 -4.044410 88 1 0 13.331948 -1.649999 -3.592147 89 1 0 12.238535 -0.762742 -4.677817 90 1 0 12.238535 -2.537256 -4.677817 91 8 0 7.730149 -1.649999 4.932243 92 8 0 9.975807 -1.649999 3.641150 93 6 0 6.534622 -1.649999 5.710256 94 1 0 5.933386 -2.538783 5.469795 95 1 0 5.933386 -0.761215 5.469795 96 6 0 11.250680 -1.649999 3.003822 97 1 0 11.347361 -0.761094 2.363316 98 1 0 11.347361 -2.538904 2.363316 99 6 0 12.306501 -1.649999 4.095801 100 1 0 13.307849 -1.649999 3.651607 101 1 0 12.205578 -2.537235 4.728395 102 1 0 12.205578 -0.762763 4.728395 103 6 0 6.943183 -1.649999 7.173110 104 1 0 7.539886 -2.537361 7.405960 105 1 0 6.053520 -1.649999 7.812119 106 1 0 7.539886 -0.762637 7.405960 107 8 0 -11.730151 -1.649999 -4.932243 108 8 0 -13.975809 -1.649999 -3.641150 109 8 0 -11.762477 -1.649999 4.914495 110 8 0 -13.999702 -1.649999 3.608074 111 6 0 -15.269754 -1.649999 2.960950 112 1 0 -15.361217 -2.538859 2.319635 113 1 0 -15.361217 -0.761139 2.319635 114 6 0 -10.572629 -1.649999 5.699815 115 1 0 -9.969599 -2.538811 5.463404 116 1 0 -9.969599 -0.761187 5.463404 117 6 0 -16.334224 -1.649999 4.044410 118 1 0 -16.238538 -2.537256 4.677817 119 1 0 -17.331951 -1.649999 3.592147 120 1 0 -16.238538 -0.762742 4.677817 121 6 0 -10.990967 -1.649999 7.160036 122 1 0 -10.105936 -1.649999 7.805564 123 1 0 -11.589349 -2.537286 7.388716 124 1 0 -11.589349 -0.762712 7.388716 125 6 0 -15.250683 -1.649999 -3.003822 126 1 0 -15.347364 -0.761094 -2.363316 127 1 0 -15.347364 -2.538904 -2.363316 128 6 0 -16.306504 -1.649999 -4.095801 129 1 0 -16.205581 -0.762763 -4.728395 130 1 0 -17.307852 -1.649999 -3.651607 131 1 0 -16.205581 -2.537235 -4.728395 132 6 0 -10.534624 -1.649999 -5.710256 133 1 0 -9.933388 -2.538783 -5.469795 134 1 0 -9.933388 -0.761215 -5.469795 135 6 0 -10.943185 -1.649999 -7.173110 136 1 0 -10.053522 -1.649999 -7.812119 137 1 0 -11.539889 -0.762637 -7.405960 138 1 0 -11.539889 -2.537361 -7.405960 139 8 0 -2.117389 -1.649999 -6.301507 140 8 0 -1.882613 -1.649999 6.301507 141 6 0 -3.069674 -1.649999 7.093780 142 1 0 -3.673595 -2.538741 6.860877 143 1 0 -3.673595 -0.761257 6.860877 144 6 0 -2.644745 -1.649999 8.551979 145 1 0 -2.045817 -2.537563 8.778670 146 1 0 -3.526783 -1.649999 9.201459 147 1 0 -2.045817 -0.762435 8.778670 148 6 0 -0.930329 -1.649999 -7.093780 149 1 0 -0.326408 -0.761257 -6.860877 150 1 0 -0.326408 -2.538741 -6.860877 151 6 0 -1.355257 -1.649999 -8.551979 152 1 0 -0.473219 -1.649999 -9.201459 153 1 0 -1.954185 -0.762435 -8.778670 154 1 0 -1.954185 -2.537563 -8.778670 155 6 0 2.004399 1.649999 -2.140381 156 6 0 0.781263 1.649999 -2.835913 157 6 0 0.786044 1.649999 -4.238706 158 6 0 1.997799 1.649999 -4.941665 159 6 0 3.213199 1.649999 -4.252764 160 6 0 3.217304 1.649999 -2.840662 161 6 0 4.447275 1.649999 -2.120620 162 1 0 -3.863052 1.649999 -2.457635 163 6 0 -3.903537 1.649999 -1.375914 164 6 0 -3.911910 1.649999 1.382692 165 6 0 -5.146015 1.649999 -0.713356 166 6 0 -2.680332 1.649999 -0.708299 167 6 0 -2.684503 1.649999 0.722555 168 6 0 -5.150340 1.649999 0.712430 169 1 0 -3.878642 1.649999 2.464721 170 6 0 -6.409116 1.649999 -1.446231 171 6 0 -8.857983 1.649999 -2.865938 172 6 0 -6.440690 1.649999 -2.863997 173 6 0 -7.635071 1.649999 -0.739702 174 6 0 -8.841517 1.649999 -1.484508 175 6 0 -7.623404 1.649999 -3.576081 176 1 0 -5.512042 1.649999 -3.415872 177 1 0 -9.788171 1.649999 -0.964070 178 6 0 -7.639634 1.649999 0.722172 179 6 0 -7.647154 1.649999 3.558416 180 6 0 -8.850959 1.649999 1.458963 181 6 0 -6.418370 1.649999 1.436867 182 6 0 -6.459626 1.649999 2.854438 183 6 0 -8.876857 1.649999 2.840232 184 1 0 -9.794020 1.649999 0.932137 185 1 0 -5.534434 1.649999 3.412182 186 6 0 -1.467137 1.649999 -1.449183 187 6 0 -0.444358 1.649999 -2.107839 188 6 0 -1.474156 1.649999 1.467957 189 6 0 -0.447273 1.649999 2.120620 190 6 0 0.782699 1.649999 2.840662 191 6 0 3.213959 1.649999 4.238706 192 6 0 0.786803 1.649999 4.252764 193 6 0 1.995604 1.649999 2.140381 194 6 0 3.218739 1.649999 2.835913 195 6 0 2.002204 1.649999 4.941665 196 1 0 -0.160225 1.649999 4.777153 197 1 0 1.992160 1.649999 1.058210 198 1 0 4.143671 1.649999 4.796620 199 1 0 2.007843 1.649999 -1.058210 200 1 0 -0.143668 1.649999 -4.796620 201 1 0 4.160228 1.649999 -4.777153 202 6 0 5.474159 1.649999 -1.467957 203 6 0 4.444360 1.649999 2.107839 204 6 0 5.467140 1.649999 1.449183 205 6 0 6.684505 1.649999 -0.722555 206 6 0 9.146018 1.649999 0.713356 207 6 0 6.680335 1.649999 0.708299 208 6 0 7.911912 1.649999 -1.382692 209 6 0 9.150342 1.649999 -0.712430 210 6 0 7.903539 1.649999 1.375914 211 1 0 7.878644 1.649999 -2.464721 212 1 0 7.863054 1.649999 2.457635 213 6 0 10.418373 1.649999 -1.436867 214 6 0 12.876859 1.649999 -2.840232 215 6 0 11.639636 1.649999 -0.722172 216 6 0 10.459628 1.649999 -2.854438 217 6 0 11.647157 1.649999 -3.558416 218 6 0 12.850961 1.649999 -1.458963 219 1 0 9.534436 1.649999 -3.412182 220 1 0 13.794022 1.649999 -0.932137 221 6 0 10.409118 1.649999 1.446231 222 6 0 12.857986 1.649999 2.865938 223 6 0 10.440692 1.649999 2.863997 224 6 0 11.635074 1.649999 0.739702 225 6 0 12.841520 1.649999 1.484508 226 6 0 11.623406 1.649999 3.576081 227 1 0 9.512045 1.649999 3.415872 228 1 0 13.788174 1.649999 0.964070 229 8 0 13.999702 1.649999 -3.608074 230 8 0 11.762477 1.649999 -4.914495 231 6 0 10.572629 1.649999 -5.699815 232 1 0 9.969599 2.538811 -5.463404 233 1 0 9.969599 0.761187 -5.463404 234 6 0 10.990967 1.649999 -7.160036 235 1 0 11.589349 0.762712 -7.388716 236 1 0 11.589349 2.537286 -7.388716 237 1 0 10.105936 1.649999 -7.805564 238 6 0 15.269754 1.649999 -2.960950 239 1 0 15.361217 0.761139 -2.319635 240 1 0 15.361217 2.538859 -2.319635 241 6 0 16.334224 1.649999 -4.044410 242 1 0 17.331951 1.649999 -3.592147 243 1 0 16.238538 2.537256 -4.677817 244 1 0 16.238538 0.762742 -4.677817 245 8 0 11.730151 1.649999 4.932243 246 8 0 13.975809 1.649999 3.641150 247 6 0 10.534624 1.649999 5.710256 248 1 0 9.933388 0.761215 5.469795 249 1 0 9.933388 2.538783 5.469795 250 6 0 15.250683 1.649999 3.003822 251 1 0 15.347364 2.538904 2.363316 252 1 0 15.347364 0.761094 2.363316 253 6 0 16.306504 1.649999 4.095801 254 1 0 17.307852 1.649999 3.651607 255 1 0 16.205581 0.762763 4.728395 256 1 0 16.205581 2.537235 4.728395 257 6 0 10.943185 1.649999 7.173110 258 1 0 11.539889 0.762637 7.405960 259 1 0 10.053522 1.649999 7.812119 260 1 0 11.539889 2.537361 7.405960 261 8 0 -7.730149 1.649999 -4.932243 262 8 0 -9.975807 1.649999 -3.641150 263 8 0 -7.762474 1.649999 4.914495 264 8 0 -9.999699 1.649999 3.608075 265 6 0 -11.269752 1.649999 2.960950 266 1 0 -11.361214 0.761139 2.319635 267 1 0 -11.361214 2.538859 2.319635 268 6 0 -6.572626 1.649999 5.699815 269 1 0 -5.969596 0.761187 5.463404 270 1 0 -5.969596 2.538811 5.463404 271 6 0 -12.334221 1.649999 4.044410 272 1 0 -12.238535 0.762742 4.677817 273 1 0 -13.331948 1.649999 3.592147 274 1 0 -12.238535 2.537256 4.677817 275 6 0 -6.990964 1.649999 7.160036 276 1 0 -6.105934 1.649999 7.805564 277 1 0 -7.589347 0.762712 7.388716 278 1 0 -7.589347 2.537286 7.388716 279 6 0 -11.250680 1.649999 -3.003822 280 1 0 -11.347361 2.538904 -2.363316 281 1 0 -11.347361 0.761094 -2.363316 282 6 0 -12.306501 1.649999 -4.095801 283 1 0 -12.205578 2.537235 -4.728395 284 1 0 -13.307849 1.649999 -3.651607 285 1 0 -12.205578 0.762763 -4.728395 286 6 0 -6.534622 1.649999 -5.710256 287 1 0 -5.933386 0.761215 -5.469795 288 1 0 -5.933386 2.538783 -5.469795 289 6 0 -6.943183 1.649999 -7.173110 290 1 0 -6.053520 1.649999 -7.812119 291 1 0 -7.539886 2.537361 -7.405960 292 1 0 -7.539886 0.762637 -7.405960 293 8 0 1.882613 1.649999 -6.301507 294 8 0 2.117389 1.649999 6.301507 295 6 0 0.930329 1.649999 7.093780 296 1 0 0.326408 0.761257 6.860877 297 1 0 0.326408 2.538741 6.860877 298 6 0 1.355257 1.649999 8.551979 299 1 0 1.954185 0.762435 8.778670 300 1 0 0.473219 1.649999 9.201459 301 1 0 1.954185 2.537563 8.778670 302 6 0 3.069674 1.649999 -7.093780 303 1 0 3.673595 2.538741 -6.860877 304 1 0 3.673595 0.761257 -6.860877 305 6 0 2.644745 1.649999 -8.551979 306 1 0 3.526783 1.649999 -9.201459 307 1 0 2.045817 2.537563 -8.778670 308 1 0 2.045817 0.762435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.3 long axis 4.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245604 -1.649998 -2.140381 2 6 0 -3.468740 -1.649998 -2.835913 3 6 0 -3.463959 -1.649998 -4.238706 4 6 0 -2.252204 -1.649998 -4.941665 5 6 0 -1.036804 -1.649998 -4.252764 6 6 0 -1.032699 -1.649998 -2.840662 7 6 0 0.197273 -1.649998 -2.120620 8 1 0 -8.113055 -1.649998 -2.457635 9 6 0 -8.153539 -1.649998 -1.375914 10 6 0 -8.161913 -1.649998 1.382692 11 6 0 -9.396018 -1.649998 -0.713356 12 6 0 -6.930335 -1.649998 -0.708299 13 6 0 -6.934505 -1.649998 0.722555 14 6 0 -9.400342 -1.649998 0.712430 15 1 0 -8.128644 -1.649998 2.464721 16 6 0 -10.659119 -1.649998 -1.446231 17 6 0 -13.107986 -1.649998 -2.865938 18 6 0 -10.690692 -1.649998 -2.863997 19 6 0 -11.885074 -1.649998 -0.739702 20 6 0 -13.091520 -1.649998 -1.484508 21 6 0 -11.873406 -1.649998 -3.576081 22 1 0 -9.762045 -1.649998 -3.415872 23 1 0 -14.038174 -1.649998 -0.964070 24 6 0 -11.889637 -1.649998 0.722172 25 6 0 -11.897157 -1.649998 3.558416 26 6 0 -13.100962 -1.649998 1.458963 27 6 0 -10.668373 -1.649998 1.436867 28 6 0 -10.709629 -1.649998 2.854438 29 6 0 -13.126859 -1.649998 2.840232 30 1 0 -14.044023 -1.649998 0.932137 31 1 0 -9.784437 -1.649998 3.412182 32 6 0 -5.717140 -1.649998 -1.449183 33 6 0 -4.694360 -1.649998 -2.107839 34 6 0 -5.724159 -1.649998 1.467957 35 6 0 -4.697276 -1.649998 2.120620 36 6 0 -3.467304 -1.649998 2.840662 37 6 0 -1.036044 -1.649998 4.238706 38 6 0 -3.463199 -1.649998 4.252764 39 6 0 -2.254399 -1.649998 2.140381 40 6 0 -1.031264 -1.649998 2.835913 41 6 0 -2.247799 -1.649998 4.941665 42 1 0 -4.410228 -1.649998 4.777153 43 1 0 -2.257843 -1.649998 1.058210 44 1 0 -0.106332 -1.649998 4.796620 45 1 0 -2.242160 -1.649998 -1.058210 46 1 0 -4.393671 -1.649998 -4.796620 47 1 0 -0.089775 -1.649998 -4.777153 48 6 0 1.224156 -1.649998 -1.467957 49 6 0 0.194357 -1.649998 2.107839 50 6 0 1.217137 -1.649998 1.449183 51 6 0 2.434502 -1.649998 -0.722555 52 6 0 4.896015 -1.649998 0.713356 53 6 0 2.430332 -1.649998 0.708299 54 6 0 3.661909 -1.649998 -1.382692 55 6 0 4.900339 -1.649998 -0.712430 56 6 0 3.653536 -1.649998 1.375914 57 1 0 3.628641 -1.649998 -2.464721 58 1 0 3.613051 -1.649998 2.457635 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3.468740 1.649998 2.835913 195 6 0 2.252204 1.649998 4.941665 196 1 0 0.089775 1.649998 4.777153 197 1 0 2.242160 1.649998 1.058210 198 1 0 4.393671 1.649998 4.796620 199 1 0 2.257843 1.649998 -1.058210 200 1 0 0.106332 1.649998 -4.796620 201 1 0 4.410228 1.649998 -4.777153 202 6 0 5.724159 1.649998 -1.467957 203 6 0 4.694360 1.649998 2.107839 204 6 0 5.717140 1.649998 1.449183 205 6 0 6.934505 1.649998 -0.722555 206 6 0 9.396018 1.649998 0.713356 207 6 0 6.930335 1.649998 0.708299 208 6 0 8.161913 1.649998 -1.382692 209 6 0 9.400342 1.649998 -0.712430 210 6 0 8.153539 1.649998 1.375914 211 1 0 8.128644 1.649998 -2.464721 212 1 0 8.113055 1.649998 2.457635 213 6 0 10.668373 1.649998 -1.436867 214 6 0 13.126859 1.649998 -2.840232 215 6 0 11.889637 1.649998 -0.722172 216 6 0 10.709629 1.649998 -2.854438 217 6 0 11.897157 1.649998 -3.558416 218 6 0 13.100962 1.649998 -1.458963 219 1 0 9.784437 1.649998 -3.412182 220 1 0 14.044023 1.649998 -0.932137 221 6 0 10.659119 1.649998 1.446231 222 6 0 13.107986 1.649998 2.865938 223 6 0 10.690692 1.649998 2.863997 224 6 0 11.885074 1.649998 0.739702 225 6 0 13.091520 1.649998 1.484508 226 6 0 11.873406 1.649998 3.576081 227 1 0 9.762045 1.649998 3.415872 228 1 0 14.038174 1.649998 0.964070 229 8 0 14.249702 1.649998 -3.608074 230 8 0 12.012477 1.649998 -4.914495 231 6 0 10.822629 1.649998 -5.699815 232 1 0 10.219599 2.538810 -5.463404 233 1 0 10.219599 0.761186 -5.463404 234 6 0 11.240967 1.649998 -7.160036 235 1 0 11.839350 0.762711 -7.388716 236 1 0 11.839350 2.537285 -7.388716 237 1 0 10.355937 1.649998 -7.805564 238 6 0 15.519754 1.649998 -2.960950 239 1 0 15.611217 0.761138 -2.319635 240 1 0 15.611217 2.538858 -2.319635 241 6 0 16.584224 1.649998 -4.044410 242 1 0 17.581951 1.649998 -3.592147 243 1 0 16.488538 2.537255 -4.677817 244 1 0 16.488538 0.762741 -4.677817 245 8 0 11.980152 1.649998 4.932243 246 8 0 14.225810 1.649998 3.641150 247 6 0 10.784625 1.649998 5.710256 248 1 0 10.183389 0.761214 5.469795 249 1 0 10.183389 2.538782 5.469795 250 6 0 15.500683 1.649998 3.003822 251 1 0 15.597364 2.538903 2.363316 252 1 0 15.597364 0.761093 2.363316 253 6 0 16.556504 1.649998 4.095801 254 1 0 17.557852 1.649998 3.651607 255 1 0 16.455581 0.762762 4.728395 256 1 0 16.455581 2.537234 4.728395 257 6 0 11.193186 1.649998 7.173110 258 1 0 11.789889 0.762636 7.405960 259 1 0 10.303523 1.649998 7.812119 260 1 0 11.789889 2.537360 7.405960 261 8 0 -7.480148 1.649998 -4.932243 262 8 0 -9.725807 1.649998 -3.641150 263 8 0 -7.512474 1.649998 4.914495 264 8 0 -9.749699 1.649998 3.608075 265 6 0 -11.019751 1.649998 2.960950 266 1 0 -11.111214 0.761138 2.319635 267 1 0 -11.111214 2.538858 2.319635 268 6 0 -6.322626 1.649998 5.699815 269 1 0 -5.719596 0.761186 5.463404 270 1 0 -5.719596 2.538810 5.463404 271 6 0 -12.084221 1.649998 4.044410 272 1 0 -11.988535 0.762741 4.677817 273 1 0 -13.081948 1.649998 3.592147 274 1 0 -11.988535 2.537255 4.677817 275 6 0 -6.740964 1.649998 7.160036 276 1 0 -5.855933 1.649998 7.805564 277 1 0 -7.339346 0.762711 7.388716 278 1 0 -7.339346 2.537285 7.388716 279 6 0 -11.000680 1.649998 -3.003822 280 1 0 -11.097361 2.538903 -2.363316 281 1 0 -11.097361 0.761093 -2.363316 282 6 0 -12.056501 1.649998 -4.095801 283 1 0 -11.955578 2.537234 -4.728395 284 1 0 -13.057849 1.649998 -3.651607 285 1 0 -11.955578 0.762762 -4.728395 286 6 0 -6.284621 1.649998 -5.710256 287 1 0 -5.683386 0.761214 -5.469795 288 1 0 -5.683386 2.538782 -5.469795 289 6 0 -6.693182 1.649998 -7.173110 290 1 0 -5.803519 1.649998 -7.812119 291 1 0 -7.289886 2.537360 -7.405960 292 1 0 -7.289886 0.762636 -7.405960 293 8 0 2.132614 1.649998 -6.301507 294 8 0 2.367390 1.649998 6.301507 295 6 0 1.180329 1.649998 7.093780 296 1 0 0.576408 0.761256 6.860877 297 1 0 0.576408 2.538740 6.860877 298 6 0 1.605258 1.649998 8.551979 299 1 0 2.204186 0.762434 8.778670 300 1 0 0.723220 1.649998 9.201459 301 1 0 2.204186 2.537562 8.778670 302 6 0 3.319674 1.649998 -7.093780 303 1 0 3.923595 2.538740 -6.860877 304 1 0 3.923595 0.761256 -6.860877 305 6 0 2.894745 1.649998 -8.551979 306 1 0 3.776784 1.649998 -9.201459 307 1 0 2.295817 2.537562 -8.778670 308 1 0 2.295817 0.762434 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.3 long axis 5.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495603 -1.649999 -2.140381 2 6 0 -3.718739 -1.649999 -2.835913 3 6 0 -3.713958 -1.649999 -4.238706 4 6 0 -2.502203 -1.649999 -4.941665 5 6 0 -1.286803 -1.649999 -4.252764 6 6 0 -1.282698 -1.649999 -2.840662 7 6 0 -0.052726 -1.649999 -2.120620 8 1 0 -8.363054 -1.649999 -2.457635 9 6 0 -8.403538 -1.649999 -1.375914 10 6 0 -8.411912 -1.649999 1.382692 11 6 0 -9.646017 -1.649999 -0.713356 12 6 0 -7.180334 -1.649999 -0.708299 13 6 0 -7.184504 -1.649999 0.722555 14 6 0 -9.650341 -1.649999 0.712430 15 1 0 -8.378643 -1.649999 2.464721 16 6 0 -10.909118 -1.649999 -1.446231 17 6 0 -13.357985 -1.649999 -2.865938 18 6 0 -10.940691 -1.649999 -2.863997 19 6 0 -12.135073 -1.649999 -0.739702 20 6 0 -13.341519 -1.649999 -1.484508 21 6 0 -12.123405 -1.649999 -3.576081 22 1 0 -10.012044 -1.649999 -3.415872 23 1 0 -14.288173 -1.649999 -0.964070 24 6 0 -12.139636 -1.649999 0.722172 25 6 0 -12.147156 -1.649999 3.558416 26 6 0 -13.350961 -1.649999 1.458963 27 6 0 -10.918372 -1.649999 1.436867 28 6 0 -10.959628 -1.649999 2.854438 29 6 0 -13.376858 -1.649999 2.840232 30 1 0 -14.294022 -1.649999 0.932137 31 1 0 -10.034436 -1.649999 3.412182 32 6 0 -5.967139 -1.649999 -1.449183 33 6 0 -4.944359 -1.649999 -2.107839 34 6 0 -5.974158 -1.649999 1.467957 35 6 0 -4.947275 -1.649999 2.120620 36 6 0 -3.717303 -1.649999 2.840662 37 6 0 -1.286043 -1.649999 4.238706 38 6 0 -3.713198 -1.649999 4.252764 39 6 0 -2.504398 -1.649999 2.140381 40 6 0 -1.281263 -1.649999 2.835913 41 6 0 -2.497798 -1.649999 4.941665 42 1 0 -4.660227 -1.649999 4.777153 43 1 0 -2.507842 -1.649999 1.058210 44 1 0 -0.356331 -1.649999 4.796620 45 1 0 -2.492159 -1.649999 -1.058210 46 1 0 -4.643670 -1.649999 -4.796620 47 1 0 -0.339774 -1.649999 -4.777153 48 6 0 0.974157 -1.649999 -1.467957 49 6 0 -0.055642 -1.649999 2.107839 50 6 0 0.967138 -1.649999 1.449183 51 6 0 2.184503 -1.649999 -0.722555 52 6 0 4.646016 -1.649999 0.713356 53 6 0 2.180333 -1.649999 0.708299 54 6 0 3.411911 -1.649999 -1.382692 55 6 0 4.650340 -1.649999 -0.712430 56 6 0 3.403537 -1.649999 1.375914 57 1 0 3.378642 -1.649999 -2.464721 58 1 0 3.363053 -1.649999 2.457635 59 6 0 5.918371 -1.649999 -1.436867 60 6 0 8.376857 -1.649999 -2.840232 61 6 0 7.139635 -1.649999 -0.722172 62 6 0 5.959626 -1.649999 -2.854438 63 6 0 7.147155 -1.649999 -3.558416 64 6 0 8.350960 -1.649999 -1.458963 65 1 0 5.034435 -1.649999 -3.412182 66 1 0 9.294021 -1.649999 -0.932137 67 6 0 5.909117 -1.649999 1.446231 68 6 0 8.357984 -1.649999 2.865938 69 6 0 5.940690 -1.649999 2.863997 70 6 0 7.135072 -1.649999 0.739702 71 6 0 8.341518 -1.649999 1.484508 72 6 0 7.123404 -1.649999 3.576081 73 1 0 5.012043 -1.649999 3.415872 74 1 0 9.288172 -1.649999 0.964070 75 8 0 9.499700 -1.649999 -3.608075 76 8 0 7.262475 -1.649999 -4.914495 77 6 0 6.072627 -1.649999 -5.699815 78 1 0 5.469597 -0.761187 -5.463404 79 1 0 5.469597 -2.538811 -5.463404 80 6 0 6.490965 -1.649999 -7.160036 81 1 0 7.089347 -2.537286 -7.388716 82 1 0 7.089347 -0.762712 -7.388716 83 1 0 5.605934 -1.649999 -7.805564 84 6 0 10.769752 -1.649999 -2.960950 85 1 0 10.861215 -2.538859 -2.319635 86 1 0 10.861215 -0.761139 -2.319635 87 6 0 11.834222 -1.649999 -4.044410 88 1 0 12.831949 -1.649999 -3.592147 89 1 0 11.738536 -0.762742 -4.677817 90 1 0 11.738536 -2.537256 -4.677817 91 8 0 7.230149 -1.649999 4.932243 92 8 0 9.475808 -1.649999 3.641150 93 6 0 6.034622 -1.649999 5.710256 94 1 0 5.433387 -2.538783 5.469795 95 1 0 5.433387 -0.761215 5.469795 96 6 0 10.750681 -1.649999 3.003822 97 1 0 10.847362 -0.761094 2.363316 98 1 0 10.847362 -2.538904 2.363316 99 6 0 11.806502 -1.649999 4.095801 100 1 0 12.807850 -1.649999 3.651607 101 1 0 11.705579 -2.537235 4.728395 102 1 0 11.705579 -0.762763 4.728395 103 6 0 6.443184 -1.649999 7.173110 104 1 0 7.039887 -2.537361 7.405960 105 1 0 5.553521 -1.649999 7.812119 106 1 0 7.039887 -0.762637 7.405960 107 8 0 -12.230151 -1.649999 -4.932243 108 8 0 -14.475809 -1.649999 -3.641150 109 8 0 -12.262476 -1.649999 4.914495 110 8 0 -14.499701 -1.649999 3.608074 111 6 0 -15.769753 -1.649999 2.960950 112 1 0 -15.861216 -2.538859 2.319635 113 1 0 -15.861216 -0.761139 2.319635 114 6 0 -11.072628 -1.649999 5.699815 115 1 0 -10.469598 -2.538811 5.463404 116 1 0 -10.469598 -0.761187 5.463404 117 6 0 -16.834223 -1.649999 4.044410 118 1 0 -16.738537 -2.537256 4.677817 119 1 0 -17.831950 -1.649999 3.592147 120 1 0 -16.738537 -0.762742 4.677817 121 6 0 -11.490966 -1.649999 7.160036 122 1 0 -10.605935 -1.649999 7.805564 123 1 0 -12.089349 -2.537286 7.388716 124 1 0 -12.089349 -0.762712 7.388716 125 6 0 -15.750682 -1.649999 -3.003822 126 1 0 -15.847363 -0.761094 -2.363316 127 1 0 -15.847363 -2.538904 -2.363316 128 6 0 -16.806503 -1.649999 -4.095801 129 1 0 -16.705580 -0.762763 -4.728395 130 1 0 -17.807851 -1.649999 -3.651607 131 1 0 -16.705580 -2.537235 -4.728395 132 6 0 -11.034623 -1.649999 -5.710256 133 1 0 -10.433388 -2.538783 -5.469795 134 1 0 -10.433388 -0.761215 -5.469795 135 6 0 -11.443185 -1.649999 -7.173110 136 1 0 -10.553522 -1.649999 -7.812119 137 1 0 -12.039888 -0.762637 -7.405960 138 1 0 -12.039888 -2.537361 -7.405960 139 8 0 -2.617389 -1.649999 -6.301507 140 8 0 -2.382613 -1.649999 6.301507 141 6 0 -3.569673 -1.649999 7.093780 142 1 0 -4.173594 -2.538741 6.860877 143 1 0 -4.173594 -0.761257 6.860877 144 6 0 -3.144744 -1.649999 8.551979 145 1 0 -2.545816 -2.537563 8.778670 146 1 0 -4.026783 -1.649999 9.201459 147 1 0 -2.545816 -0.762435 8.778670 148 6 0 -1.430328 -1.649999 -7.093780 149 1 0 -0.826407 -0.761257 -6.860877 150 1 0 -0.826407 -2.538741 -6.860877 151 6 0 -1.855257 -1.649999 -8.551979 152 1 0 -0.973219 -1.649999 -9.201459 153 1 0 -2.454185 -0.762435 -8.778670 154 1 0 -2.454185 -2.537563 -8.778670 155 6 0 2.504398 1.649999 -2.140381 156 6 0 1.281263 1.649999 -2.835913 157 6 0 1.286043 1.649999 -4.238706 158 6 0 2.497798 1.649999 -4.941665 159 6 0 3.713198 1.649999 -4.252764 160 6 0 3.717303 1.649999 -2.840662 161 6 0 4.947275 1.649999 -2.120620 162 1 0 -3.363053 1.649999 -2.457635 163 6 0 -3.403537 1.649999 -1.375914 164 6 0 -3.411911 1.649999 1.382692 165 6 0 -4.646016 1.649999 -0.713356 166 6 0 -2.180333 1.649999 -0.708299 167 6 0 -2.184503 1.649999 0.722555 168 6 0 -4.650340 1.649999 0.712430 169 1 0 -3.378642 1.649999 2.464721 170 6 0 -5.909117 1.649999 -1.446231 171 6 0 -8.357984 1.649999 -2.865938 172 6 0 -5.940690 1.649999 -2.863997 173 6 0 -7.135072 1.649999 -0.739702 174 6 0 -8.341518 1.649999 -1.484508 175 6 0 -7.123404 1.649999 -3.576081 176 1 0 -5.012043 1.649999 -3.415872 177 1 0 -9.288172 1.649999 -0.964070 178 6 0 -7.139635 1.649999 0.722172 179 6 0 -7.147155 1.649999 3.558416 180 6 0 -8.350960 1.649999 1.458963 181 6 0 -5.918371 1.649999 1.436867 182 6 0 -5.959626 1.649999 2.854438 183 6 0 -8.376857 1.649999 2.840232 184 1 0 -9.294021 1.649999 0.932137 185 1 0 -5.034435 1.649999 3.412182 186 6 0 -0.967138 1.649999 -1.449183 187 6 0 0.055642 1.649999 -2.107839 188 6 0 -0.974157 1.649999 1.467957 189 6 0 0.052726 1.649999 2.120620 190 6 0 1.282698 1.649999 2.840662 191 6 0 3.713958 1.649999 4.238706 192 6 0 1.286803 1.649999 4.252764 193 6 0 2.495603 1.649999 2.140381 194 6 0 3.718739 1.649999 2.835913 195 6 0 2.502203 1.649999 4.941665 196 1 0 0.339774 1.649999 4.777153 197 1 0 2.492159 1.649999 1.058210 198 1 0 4.643670 1.649999 4.796620 199 1 0 2.507842 1.649999 -1.058210 200 1 0 0.356331 1.649999 -4.796620 201 1 0 4.660227 1.649999 -4.777153 202 6 0 5.974158 1.649999 -1.467957 203 6 0 4.944359 1.649999 2.107839 204 6 0 5.967139 1.649999 1.449183 205 6 0 7.184504 1.649999 -0.722555 206 6 0 9.646017 1.649999 0.713356 207 6 0 7.180334 1.649999 0.708299 208 6 0 8.411912 1.649999 -1.382692 209 6 0 9.650341 1.649999 -0.712430 210 6 0 8.403538 1.649999 1.375914 211 1 0 8.378643 1.649999 -2.464721 212 1 0 8.363054 1.649999 2.457635 213 6 0 10.918372 1.649999 -1.436867 214 6 0 13.376858 1.649999 -2.840232 215 6 0 12.139636 1.649999 -0.722172 216 6 0 10.959628 1.649999 -2.854438 217 6 0 12.147156 1.649999 -3.558416 218 6 0 13.350961 1.649999 -1.458963 219 1 0 10.034436 1.649999 -3.412182 220 1 0 14.294022 1.649999 -0.932137 221 6 0 10.909118 1.649999 1.446231 222 6 0 13.357985 1.649999 2.865938 223 6 0 10.940691 1.649999 2.863997 224 6 0 12.135073 1.649999 0.739702 225 6 0 13.341519 1.649999 1.484508 226 6 0 12.123405 1.649999 3.576081 227 1 0 10.012044 1.649999 3.415872 228 1 0 14.288173 1.649999 0.964070 229 8 0 14.499701 1.649999 -3.608074 230 8 0 12.262476 1.649999 -4.914495 231 6 0 11.072628 1.649999 -5.699815 232 1 0 10.469598 2.538811 -5.463404 233 1 0 10.469598 0.761187 -5.463404 234 6 0 11.490966 1.649999 -7.160036 235 1 0 12.089349 0.762712 -7.388716 236 1 0 12.089349 2.537286 -7.388716 237 1 0 10.605935 1.649999 -7.805564 238 6 0 15.769753 1.649999 -2.960950 239 1 0 15.861216 0.761139 -2.319635 240 1 0 15.861216 2.538859 -2.319635 241 6 0 16.834223 1.649999 -4.044410 242 1 0 17.831950 1.649999 -3.592147 243 1 0 16.738537 2.537256 -4.677817 244 1 0 16.738537 0.762742 -4.677817 245 8 0 12.230151 1.649999 4.932243 246 8 0 14.475809 1.649999 3.641150 247 6 0 11.034623 1.649999 5.710256 248 1 0 10.433388 0.761215 5.469795 249 1 0 10.433388 2.538783 5.469795 250 6 0 15.750682 1.649999 3.003822 251 1 0 15.847363 2.538904 2.363316 252 1 0 15.847363 0.761094 2.363316 253 6 0 16.806503 1.649999 4.095801 254 1 0 17.807851 1.649999 3.651607 255 1 0 16.705580 0.762763 4.728395 256 1 0 16.705580 2.537235 4.728395 257 6 0 11.443185 1.649999 7.173110 258 1 0 12.039888 0.762637 7.405960 259 1 0 10.553522 1.649999 7.812119 260 1 0 12.039888 2.537361 7.405960 261 8 0 -7.230149 1.649999 -4.932243 262 8 0 -9.475808 1.649999 -3.641150 263 8 0 -7.262475 1.649999 4.914495 264 8 0 -9.499700 1.649999 3.608075 265 6 0 -10.769752 1.649999 2.960950 266 1 0 -10.861215 0.761139 2.319635 267 1 0 -10.861215 2.538859 2.319635 268 6 0 -6.072627 1.649999 5.699815 269 1 0 -5.469597 0.761187 5.463404 270 1 0 -5.469597 2.538811 5.463404 271 6 0 -11.834222 1.649999 4.044410 272 1 0 -11.738536 0.762742 4.677817 273 1 0 -12.831949 1.649999 3.592147 274 1 0 -11.738536 2.537256 4.677817 275 6 0 -6.490965 1.649999 7.160036 276 1 0 -5.605934 1.649999 7.805564 277 1 0 -7.089347 0.762712 7.388716 278 1 0 -7.089347 2.537286 7.388716 279 6 0 -10.750681 1.649999 -3.003822 280 1 0 -10.847362 2.538904 -2.363316 281 1 0 -10.847362 0.761094 -2.363316 282 6 0 -11.806502 1.649999 -4.095801 283 1 0 -11.705579 2.537235 -4.728395 284 1 0 -12.807850 1.649999 -3.651607 285 1 0 -11.705579 0.762763 -4.728395 286 6 0 -6.034622 1.649999 -5.710256 287 1 0 -5.433387 0.761215 -5.469795 288 1 0 -5.433387 2.538783 -5.469795 289 6 0 -6.443184 1.649999 -7.173110 290 1 0 -5.553521 1.649999 -7.812119 291 1 0 -7.039887 2.537361 -7.405960 292 1 0 -7.039887 0.762637 -7.405960 293 8 0 2.382613 1.649999 -6.301507 294 8 0 2.617389 1.649999 6.301507 295 6 0 1.430328 1.649999 7.093780 296 1 0 0.826407 0.761257 6.860877 297 1 0 0.826407 2.538741 6.860877 298 6 0 1.855257 1.649999 8.551979 299 1 0 2.454185 0.762435 8.778670 300 1 0 0.973219 1.649999 9.201459 301 1 0 2.454185 2.537563 8.778670 302 6 0 3.569673 1.649999 -7.093780 303 1 0 4.173594 2.538741 -6.860877 304 1 0 4.173594 0.761257 -6.860877 305 6 0 3.144744 1.649999 -8.551979 306 1 0 4.026783 1.649999 -9.201459 307 1 0 2.545816 2.537563 -8.778670 308 1 0 2.545816 0.762435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.3 long axis 5.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745601 -1.650001 -2.140381 2 6 0 -3.968737 -1.650001 -2.835913 3 6 0 -3.963957 -1.650001 -4.238706 4 6 0 -2.752202 -1.650001 -4.941665 5 6 0 -1.536801 -1.650001 -4.252764 6 6 0 -1.532697 -1.650001 -2.840662 7 6 0 -0.302725 -1.650001 -2.120620 8 1 0 -8.613052 -1.650001 -2.457635 9 6 0 -8.653537 -1.650001 -1.375914 10 6 0 -8.661910 -1.650001 1.382692 11 6 0 -9.896015 -1.650001 -0.713356 12 6 0 -7.430333 -1.650001 -0.708299 13 6 0 -7.434503 -1.650001 0.722555 14 6 0 -9.900340 -1.650001 0.712430 15 1 0 -8.628642 -1.650001 2.464721 16 6 0 -11.159116 -1.650001 -1.446231 17 6 0 -13.607984 -1.650001 -2.865938 18 6 0 -11.190690 -1.650001 -2.863997 19 6 0 -12.385072 -1.650001 -0.739702 20 6 0 -13.591518 -1.650001 -1.484508 21 6 0 -12.373404 -1.650001 -3.576081 22 1 0 -10.262043 -1.650001 -3.415872 23 1 0 -14.538171 -1.650001 -0.964070 24 6 0 -12.389634 -1.650001 0.722172 25 6 0 -12.397155 -1.650001 3.558416 26 6 0 -13.600959 -1.650001 1.458963 27 6 0 -11.168371 -1.650001 1.436867 28 6 0 -11.209626 -1.650001 2.854438 29 6 0 -13.626857 -1.650001 2.840232 30 1 0 -14.544020 -1.650001 0.932137 31 1 0 -10.284434 -1.650001 3.412182 32 6 0 -6.217137 -1.650001 -1.449183 33 6 0 -5.194358 -1.650001 -2.107839 34 6 0 -6.224157 -1.650001 1.467957 35 6 0 -5.197273 -1.650001 2.120620 36 6 0 -3.967301 -1.650001 2.840662 37 6 0 -1.536042 -1.650001 4.238706 38 6 0 -3.963197 -1.650001 4.252764 39 6 0 -2.754397 -1.650001 2.140381 40 6 0 -1.531261 -1.650001 2.835913 41 6 0 -2.747797 -1.650001 4.941665 42 1 0 -4.910226 -1.650001 4.777153 43 1 0 -2.757840 -1.650001 1.058210 44 1 0 -0.606330 -1.650001 4.796620 45 1 0 -2.742158 -1.650001 -1.058210 46 1 0 -4.893668 -1.650001 -4.796620 47 1 0 -0.589772 -1.650001 -4.777153 48 6 0 0.724158 -1.650001 -1.467957 49 6 0 -0.305640 -1.650001 2.107839 50 6 0 0.717139 -1.650001 1.449183 51 6 0 1.934505 -1.650001 -0.722555 52 6 0 4.396017 -1.650001 0.713356 53 6 0 1.930335 -1.650001 0.708299 54 6 0 3.161912 -1.650001 -1.382692 55 6 0 4.400342 -1.650001 -0.712430 56 6 0 3.153539 -1.650001 1.375914 57 1 0 3.128644 -1.650001 -2.464721 58 1 0 3.113054 -1.650001 2.457635 59 6 0 5.668372 -1.650001 -1.436867 60 6 0 8.126859 -1.650001 -2.840232 61 6 0 6.889636 -1.650001 -0.722172 62 6 0 5.709628 -1.650001 -2.854438 63 6 0 6.897157 -1.650001 -3.558416 64 6 0 8.100961 -1.650001 -1.458963 65 1 0 4.784436 -1.650001 -3.412182 66 1 0 9.044022 -1.650001 -0.932137 67 6 0 5.659118 -1.650001 1.446231 68 6 0 8.107985 -1.650001 2.865938 69 6 0 5.690692 -1.650001 2.863997 70 6 0 6.885074 -1.650001 0.739702 71 6 0 8.091519 -1.650001 1.484508 72 6 0 6.873406 -1.650001 3.576081 73 1 0 4.762044 -1.650001 3.415872 74 1 0 9.038173 -1.650001 0.964070 75 8 0 9.249701 -1.650001 -3.608075 76 8 0 7.012477 -1.650001 -4.914495 77 6 0 5.822628 -1.650001 -5.699815 78 1 0 5.219598 -0.761189 -5.463404 79 1 0 5.219598 -2.538813 -5.463404 80 6 0 6.240966 -1.650001 -7.160036 81 1 0 6.839349 -2.537288 -7.388716 82 1 0 6.839349 -0.762714 -7.388716 83 1 0 5.355936 -1.650001 -7.805564 84 6 0 10.519754 -1.650001 -2.960950 85 1 0 10.611216 -2.538861 -2.319635 86 1 0 10.611216 -0.761141 -2.319635 87 6 0 11.584223 -1.650001 -4.044410 88 1 0 12.581951 -1.650001 -3.592147 89 1 0 11.488537 -0.762744 -4.677817 90 1 0 11.488537 -2.537258 -4.677817 91 8 0 6.980151 -1.650001 4.932243 92 8 0 9.225809 -1.650001 3.641150 93 6 0 5.784624 -1.650001 5.710256 94 1 0 5.183388 -2.538785 5.469795 95 1 0 5.183388 -0.761217 5.469795 96 6 0 10.500682 -1.650001 3.003822 97 1 0 10.597363 -0.761096 2.363316 98 1 0 10.597363 -2.538906 2.363316 99 6 0 11.556503 -1.650001 4.095801 100 1 0 12.557851 -1.650001 3.651607 101 1 0 11.455580 -2.537237 4.728395 102 1 0 11.455580 -0.762765 4.728395 103 6 0 6.193185 -1.650001 7.173110 104 1 0 6.789889 -2.537363 7.405960 105 1 0 5.303522 -1.650001 7.812119 106 1 0 6.789889 -0.762639 7.405960 107 8 0 -12.480149 -1.650001 -4.932243 108 8 0 -14.725807 -1.650001 -3.641150 109 8 0 -12.512475 -1.650001 4.914495 110 8 0 -14.749700 -1.650001 3.608074 111 6 0 -16.019752 -1.650001 2.960950 112 1 0 -16.111215 -2.538861 2.319635 113 1 0 -16.111215 -0.761141 2.319635 114 6 0 -11.322627 -1.650001 5.699815 115 1 0 -10.719597 -2.538813 5.463404 116 1 0 -10.719597 -0.761189 5.463404 117 6 0 -17.084222 -1.650001 4.044410 118 1 0 -16.988536 -2.537258 4.677817 119 1 0 -18.081949 -1.650001 3.592147 120 1 0 -16.988536 -0.762744 4.677817 121 6 0 -11.740965 -1.650001 7.160036 122 1 0 -10.855934 -1.650001 7.805564 123 1 0 -12.339347 -2.537288 7.388716 124 1 0 -12.339347 -0.762714 7.388716 125 6 0 -16.000680 -1.650001 -3.003822 126 1 0 -16.097361 -0.761096 -2.363316 127 1 0 -16.097361 -2.538906 -2.363316 128 6 0 -17.056501 -1.650001 -4.095801 129 1 0 -16.955579 -0.762765 -4.728395 130 1 0 -18.057850 -1.650001 -3.651607 131 1 0 -16.955579 -2.537237 -4.728395 132 6 0 -11.284622 -1.650001 -5.710256 133 1 0 -10.683386 -2.538785 -5.469795 134 1 0 -10.683386 -0.761217 -5.469795 135 6 0 -11.693183 -1.650001 -7.173110 136 1 0 -10.803520 -1.650001 -7.812119 137 1 0 -12.289887 -0.762639 -7.405960 138 1 0 -12.289887 -2.537363 -7.405960 139 8 0 -2.867387 -1.650001 -6.301507 140 8 0 -2.632611 -1.650001 6.301507 141 6 0 -3.819671 -1.650001 7.093780 142 1 0 -4.423592 -2.538743 6.860877 143 1 0 -4.423592 -0.761259 6.860877 144 6 0 -3.394743 -1.650001 8.551979 145 1 0 -2.795815 -2.537565 8.778670 146 1 0 -4.276781 -1.650001 9.201459 147 1 0 -2.795815 -0.762437 8.778670 148 6 0 -1.680327 -1.650001 -7.093780 149 1 0 -1.076406 -0.761259 -6.860877 150 1 0 -1.076406 -2.538743 -6.860877 151 6 0 -2.105255 -1.650001 -8.551979 152 1 0 -1.223217 -1.650001 -9.201459 153 1 0 -2.704183 -0.762437 -8.778670 154 1 0 -2.704183 -2.537565 -8.778670 155 6 0 2.754397 1.650001 -2.140381 156 6 0 1.531261 1.650001 -2.835913 157 6 0 1.536042 1.650001 -4.238706 158 6 0 2.747797 1.650001 -4.941665 159 6 0 3.963197 1.650001 -4.252764 160 6 0 3.967301 1.650001 -2.840662 161 6 0 5.197273 1.650001 -2.120620 162 1 0 -3.113054 1.650001 -2.457635 163 6 0 -3.153539 1.650001 -1.375914 164 6 0 -3.161912 1.650001 1.382692 165 6 0 -4.396017 1.650001 -0.713356 166 6 0 -1.930335 1.650001 -0.708299 167 6 0 -1.934505 1.650001 0.722555 168 6 0 -4.400342 1.650001 0.712430 169 1 0 -3.128644 1.650001 2.464721 170 6 0 -5.659118 1.650001 -1.446231 171 6 0 -8.107985 1.650001 -2.865938 172 6 0 -5.690692 1.650001 -2.863997 173 6 0 -6.885074 1.650001 -0.739702 174 6 0 -8.091519 1.650001 -1.484508 175 6 0 -6.873406 1.650001 -3.576081 176 1 0 -4.762044 1.650001 -3.415872 177 1 0 -9.038173 1.650001 -0.964070 178 6 0 -6.889636 1.650001 0.722172 179 6 0 -6.897157 1.650001 3.558416 180 6 0 -8.100961 1.650001 1.458963 181 6 0 -5.668372 1.650001 1.436867 182 6 0 -5.709628 1.650001 2.854438 183 6 0 -8.126859 1.650001 2.840232 184 1 0 -9.044022 1.650001 0.932137 185 1 0 -4.784436 1.650001 3.412182 186 6 0 -0.717139 1.650001 -1.449183 187 6 0 0.305640 1.650001 -2.107839 188 6 0 -0.724158 1.650001 1.467957 189 6 0 0.302725 1.650001 2.120620 190 6 0 1.532697 1.650001 2.840662 191 6 0 3.963957 1.650001 4.238706 192 6 0 1.536801 1.650001 4.252764 193 6 0 2.745601 1.650001 2.140381 194 6 0 3.968737 1.650001 2.835913 195 6 0 2.752202 1.650001 4.941665 196 1 0 0.589772 1.650001 4.777153 197 1 0 2.742158 1.650001 1.058210 198 1 0 4.893668 1.650001 4.796620 199 1 0 2.757840 1.650001 -1.058210 200 1 0 0.606330 1.650001 -4.796620 201 1 0 4.910226 1.650001 -4.777153 202 6 0 6.224157 1.650001 -1.467957 203 6 0 5.194358 1.650001 2.107839 204 6 0 6.217137 1.650001 1.449183 205 6 0 7.434503 1.650001 -0.722555 206 6 0 9.896015 1.650001 0.713356 207 6 0 7.430333 1.650001 0.708299 208 6 0 8.661910 1.650001 -1.382692 209 6 0 9.900340 1.650001 -0.712430 210 6 0 8.653537 1.650001 1.375914 211 1 0 8.628642 1.650001 -2.464721 212 1 0 8.613052 1.650001 2.457635 213 6 0 11.168371 1.650001 -1.436867 214 6 0 13.626857 1.650001 -2.840232 215 6 0 12.389634 1.650001 -0.722172 216 6 0 11.209626 1.650001 -2.854438 217 6 0 12.397155 1.650001 -3.558416 218 6 0 13.600959 1.650001 -1.458963 219 1 0 10.284434 1.650001 -3.412182 220 1 0 14.544020 1.650001 -0.932137 221 6 0 11.159116 1.650001 1.446231 222 6 0 13.607984 1.650001 2.865938 223 6 0 11.190690 1.650001 2.863997 224 6 0 12.385072 1.650001 0.739702 225 6 0 13.591518 1.650001 1.484508 226 6 0 12.373404 1.650001 3.576081 227 1 0 10.262043 1.650001 3.415872 228 1 0 14.538171 1.650001 0.964070 229 8 0 14.749700 1.650001 -3.608074 230 8 0 12.512475 1.650001 -4.914495 231 6 0 11.322627 1.650001 -5.699815 232 1 0 10.719597 2.538813 -5.463404 233 1 0 10.719597 0.761189 -5.463404 234 6 0 11.740965 1.650001 -7.160036 235 1 0 12.339347 0.762714 -7.388716 236 1 0 12.339347 2.537288 -7.388716 237 1 0 10.855934 1.650001 -7.805564 238 6 0 16.019752 1.650001 -2.960950 239 1 0 16.111215 0.761141 -2.319635 240 1 0 16.111215 2.538861 -2.319635 241 6 0 17.084222 1.650001 -4.044410 242 1 0 18.081949 1.650001 -3.592147 243 1 0 16.988536 2.537258 -4.677817 244 1 0 16.988536 0.762744 -4.677817 245 8 0 12.480149 1.650001 4.932243 246 8 0 14.725807 1.650001 3.641150 247 6 0 11.284622 1.650001 5.710256 248 1 0 10.683386 0.761217 5.469795 249 1 0 10.683386 2.538785 5.469795 250 6 0 16.000680 1.650001 3.003822 251 1 0 16.097361 2.538906 2.363316 252 1 0 16.097361 0.761096 2.363316 253 6 0 17.056501 1.650001 4.095801 254 1 0 18.057850 1.650001 3.651607 255 1 0 16.955579 0.762765 4.728395 256 1 0 16.955579 2.537237 4.728395 257 6 0 11.693183 1.650001 7.173110 258 1 0 12.289887 0.762639 7.405960 259 1 0 10.803520 1.650001 7.812119 260 1 0 12.289887 2.537363 7.405960 261 8 0 -6.980151 1.650001 -4.932243 262 8 0 -9.225809 1.650001 -3.641150 263 8 0 -7.012477 1.650001 4.914495 264 8 0 -9.249701 1.650001 3.608075 265 6 0 -10.519754 1.650001 2.960950 266 1 0 -10.611216 0.761141 2.319635 267 1 0 -10.611216 2.538861 2.319635 268 6 0 -5.822628 1.650001 5.699815 269 1 0 -5.219598 0.761189 5.463404 270 1 0 -5.219598 2.538813 5.463404 271 6 0 -11.584223 1.650001 4.044410 272 1 0 -11.488537 0.762744 4.677817 273 1 0 -12.581951 1.650001 3.592147 274 1 0 -11.488537 2.537258 4.677817 275 6 0 -6.240966 1.650001 7.160036 276 1 0 -5.355936 1.650001 7.805564 277 1 0 -6.839349 0.762714 7.388716 278 1 0 -6.839349 2.537288 7.388716 279 6 0 -10.500682 1.650001 -3.003822 280 1 0 -10.597363 2.538906 -2.363316 281 1 0 -10.597363 0.761096 -2.363316 282 6 0 -11.556503 1.650001 -4.095801 283 1 0 -11.455580 2.537237 -4.728395 284 1 0 -12.557851 1.650001 -3.651607 285 1 0 -11.455580 0.762765 -4.728395 286 6 0 -5.784624 1.650001 -5.710256 287 1 0 -5.183388 0.761217 -5.469795 288 1 0 -5.183388 2.538785 -5.469795 289 6 0 -6.193185 1.650001 -7.173110 290 1 0 -5.303522 1.650001 -7.812119 291 1 0 -6.789889 2.537363 -7.405960 292 1 0 -6.789889 0.762639 -7.405960 293 8 0 2.632611 1.650001 -6.301507 294 8 0 2.867387 1.650001 6.301507 295 6 0 1.680327 1.650001 7.093780 296 1 0 1.076406 0.761259 6.860877 297 1 0 1.076406 2.538743 6.860877 298 6 0 2.105255 1.650001 8.551979 299 1 0 2.704183 0.762437 8.778670 300 1 0 1.223217 1.650001 9.201459 301 1 0 2.704183 2.537565 8.778670 302 6 0 3.819671 1.650001 -7.093780 303 1 0 4.423592 2.538743 -6.860877 304 1 0 4.423592 0.761259 -6.860877 305 6 0 3.394743 1.650001 -8.551979 306 1 0 4.276781 1.650001 -9.201459 307 1 0 2.795815 2.537565 -8.778670 308 1 0 2.795815 0.762437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.3 long axis 6.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995602 -1.649999 -2.140381 2 6 0 -4.218738 -1.649999 -2.835913 3 6 0 -4.213958 -1.649999 -4.238706 4 6 0 -3.002203 -1.649999 -4.941665 5 6 0 -1.786802 -1.649999 -4.252764 6 6 0 -1.782698 -1.649999 -2.840662 7 6 0 -0.552726 -1.649999 -2.120620 8 1 0 -8.863053 -1.649999 -2.457635 9 6 0 -8.903538 -1.649999 -1.375914 10 6 0 -8.911911 -1.649999 1.382692 11 6 0 -10.146016 -1.649999 -0.713356 12 6 0 -7.680334 -1.649999 -0.708299 13 6 0 -7.684504 -1.649999 0.722555 14 6 0 -10.150341 -1.649999 0.712430 15 1 0 -8.878643 -1.649999 2.464721 16 6 0 -11.409117 -1.649999 -1.446231 17 6 0 -13.857985 -1.649999 -2.865938 18 6 0 -11.440691 -1.649999 -2.863997 19 6 0 -12.635073 -1.649999 -0.739702 20 6 0 -13.841519 -1.649999 -1.484508 21 6 0 -12.623405 -1.649999 -3.576081 22 1 0 -10.512044 -1.649999 -3.415872 23 1 0 -14.788172 -1.649999 -0.964070 24 6 0 -12.639635 -1.649999 0.722172 25 6 0 -12.647156 -1.649999 3.558416 26 6 0 -13.850960 -1.649999 1.458963 27 6 0 -11.418372 -1.649999 1.436867 28 6 0 -11.459627 -1.649999 2.854438 29 6 0 -13.876858 -1.649999 2.840232 30 1 0 -14.794021 -1.649999 0.932137 31 1 0 -10.534435 -1.649999 3.412182 32 6 0 -6.467138 -1.649999 -1.449183 33 6 0 -5.444359 -1.649999 -2.107839 34 6 0 -6.474158 -1.649999 1.467957 35 6 0 -5.447274 -1.649999 2.120620 36 6 0 -4.217302 -1.649999 2.840662 37 6 0 -1.786043 -1.649999 4.238706 38 6 0 -4.213198 -1.649999 4.252764 39 6 0 -3.004398 -1.649999 2.140381 40 6 0 -1.781262 -1.649999 2.835913 41 6 0 -2.997798 -1.649999 4.941665 42 1 0 -5.160227 -1.649999 4.777153 43 1 0 -3.007841 -1.649999 1.058210 44 1 0 -0.856331 -1.649999 4.796620 45 1 0 -2.992159 -1.649999 -1.058210 46 1 0 -5.143669 -1.649999 -4.796620 47 1 0 -0.839773 -1.649999 -4.777153 48 6 0 0.474157 -1.649999 -1.467957 49 6 0 -0.555641 -1.649999 2.107839 50 6 0 0.467138 -1.649999 1.449183 51 6 0 1.684504 -1.649999 -0.722555 52 6 0 4.146016 -1.649999 0.713356 53 6 0 1.680334 -1.649999 0.708299 54 6 0 2.911911 -1.649999 -1.382692 55 6 0 4.150341 -1.649999 -0.712430 56 6 0 2.903538 -1.649999 1.375914 57 1 0 2.878643 -1.649999 -2.464721 58 1 0 2.863053 -1.649999 2.457635 59 6 0 5.418371 -1.649999 -1.436867 60 6 0 7.876858 -1.649999 -2.840232 61 6 0 6.639635 -1.649999 -0.722172 62 6 0 5.459627 -1.649999 -2.854438 63 6 0 6.647156 -1.649999 -3.558416 64 6 0 7.850960 -1.649999 -1.458963 65 1 0 4.534435 -1.649999 -3.412182 66 1 0 8.794021 -1.649999 -0.932137 67 6 0 5.409117 -1.649999 1.446231 68 6 0 7.857984 -1.649999 2.865938 69 6 0 5.440691 -1.649999 2.863997 70 6 0 6.635073 -1.649999 0.739702 71 6 0 7.841518 -1.649999 1.484508 72 6 0 6.623405 -1.649999 3.576081 73 1 0 4.512043 -1.649999 3.415872 74 1 0 8.788172 -1.649999 0.964070 75 8 0 8.999700 -1.649999 -3.608075 76 8 0 6.762476 -1.649999 -4.914495 77 6 0 5.572627 -1.649999 -5.699815 78 1 0 4.969597 -0.761187 -5.463404 79 1 0 4.969597 -2.538811 -5.463404 80 6 0 5.990965 -1.649999 -7.160036 81 1 0 6.589348 -2.537286 -7.388716 82 1 0 6.589348 -0.762712 -7.388716 83 1 0 5.105935 -1.649999 -7.805564 84 6 0 10.269753 -1.649999 -2.960950 85 1 0 10.361215 -2.538859 -2.319635 86 1 0 10.361215 -0.761139 -2.319635 87 6 0 11.334222 -1.649999 -4.044410 88 1 0 12.331950 -1.649999 -3.592147 89 1 0 11.238536 -0.762742 -4.677817 90 1 0 11.238536 -2.537256 -4.677817 91 8 0 6.730150 -1.649999 4.932243 92 8 0 8.975808 -1.649999 3.641150 93 6 0 5.534623 -1.649999 5.710256 94 1 0 4.933387 -2.538783 5.469795 95 1 0 4.933387 -0.761215 5.469795 96 6 0 10.250681 -1.649999 3.003822 97 1 0 10.347362 -0.761094 2.363316 98 1 0 10.347362 -2.538904 2.363316 99 6 0 11.306502 -1.649999 4.095801 100 1 0 12.307850 -1.649999 3.651607 101 1 0 11.205579 -2.537235 4.728395 102 1 0 11.205579 -0.762763 4.728395 103 6 0 5.943184 -1.649999 7.173110 104 1 0 6.539888 -2.537361 7.405960 105 1 0 5.053521 -1.649999 7.812119 106 1 0 6.539888 -0.762637 7.405960 107 8 0 -12.730150 -1.649999 -4.932243 108 8 0 -14.975808 -1.649999 -3.641150 109 8 0 -12.762476 -1.649999 4.914495 110 8 0 -14.999701 -1.649999 3.608074 111 6 0 -16.269753 -1.649999 2.960950 112 1 0 -16.361216 -2.538859 2.319635 113 1 0 -16.361216 -0.761139 2.319635 114 6 0 -11.572628 -1.649999 5.699815 115 1 0 -10.969598 -2.538811 5.463404 116 1 0 -10.969598 -0.761187 5.463404 117 6 0 -17.334223 -1.649999 4.044410 118 1 0 -17.238537 -2.537256 4.677817 119 1 0 -18.331950 -1.649999 3.592147 120 1 0 -17.238537 -0.762742 4.677817 121 6 0 -11.990966 -1.649999 7.160036 122 1 0 -11.105935 -1.649999 7.805564 123 1 0 -12.589348 -2.537286 7.388716 124 1 0 -12.589348 -0.762712 7.388716 125 6 0 -16.250681 -1.649999 -3.003822 126 1 0 -16.347362 -0.761094 -2.363316 127 1 0 -16.347362 -2.538904 -2.363316 128 6 0 -17.306502 -1.649999 -4.095801 129 1 0 -17.205580 -0.762763 -4.728395 130 1 0 -18.307851 -1.649999 -3.651607 131 1 0 -17.205580 -2.537235 -4.728395 132 6 0 -11.534623 -1.649999 -5.710256 133 1 0 -10.933387 -2.538783 -5.469795 134 1 0 -10.933387 -0.761215 -5.469795 135 6 0 -11.943184 -1.649999 -7.173110 136 1 0 -11.053521 -1.649999 -7.812119 137 1 0 -12.539888 -0.762637 -7.405960 138 1 0 -12.539888 -2.537361 -7.405960 139 8 0 -3.117388 -1.649999 -6.301507 140 8 0 -2.882612 -1.649999 6.301507 141 6 0 -4.069672 -1.649999 7.093780 142 1 0 -4.673593 -2.538741 6.860877 143 1 0 -4.673593 -0.761257 6.860877 144 6 0 -3.644744 -1.649999 8.551979 145 1 0 -3.045816 -2.537563 8.778670 146 1 0 -4.526782 -1.649999 9.201459 147 1 0 -3.045816 -0.762435 8.778670 148 6 0 -1.930328 -1.649999 -7.093780 149 1 0 -1.326407 -0.761257 -6.860877 150 1 0 -1.326407 -2.538741 -6.860877 151 6 0 -2.355256 -1.649999 -8.551979 152 1 0 -1.473218 -1.649999 -9.201459 153 1 0 -2.954184 -0.762435 -8.778670 154 1 0 -2.954184 -2.537563 -8.778670 155 6 0 3.004398 1.649999 -2.140381 156 6 0 1.781262 1.649999 -2.835913 157 6 0 1.786043 1.649999 -4.238706 158 6 0 2.997798 1.649999 -4.941665 159 6 0 4.213198 1.649999 -4.252764 160 6 0 4.217302 1.649999 -2.840662 161 6 0 5.447274 1.649999 -2.120620 162 1 0 -2.863053 1.649999 -2.457635 163 6 0 -2.903538 1.649999 -1.375914 164 6 0 -2.911911 1.649999 1.382692 165 6 0 -4.146016 1.649999 -0.713356 166 6 0 -1.680334 1.649999 -0.708299 167 6 0 -1.684504 1.649999 0.722555 168 6 0 -4.150341 1.649999 0.712430 169 1 0 -2.878643 1.649999 2.464721 170 6 0 -5.409117 1.649999 -1.446231 171 6 0 -7.857984 1.649999 -2.865938 172 6 0 -5.440691 1.649999 -2.863997 173 6 0 -6.635073 1.649999 -0.739702 174 6 0 -7.841518 1.649999 -1.484508 175 6 0 -6.623405 1.649999 -3.576081 176 1 0 -4.512043 1.649999 -3.415872 177 1 0 -8.788172 1.649999 -0.964070 178 6 0 -6.639635 1.649999 0.722172 179 6 0 -6.647156 1.649999 3.558416 180 6 0 -7.850960 1.649999 1.458963 181 6 0 -5.418371 1.649999 1.436867 182 6 0 -5.459627 1.649999 2.854438 183 6 0 -7.876858 1.649999 2.840232 184 1 0 -8.794021 1.649999 0.932137 185 1 0 -4.534435 1.649999 3.412182 186 6 0 -0.467138 1.649999 -1.449183 187 6 0 0.555641 1.649999 -2.107839 188 6 0 -0.474157 1.649999 1.467957 189 6 0 0.552726 1.649999 2.120620 190 6 0 1.782698 1.649999 2.840662 191 6 0 4.213958 1.649999 4.238706 192 6 0 1.786802 1.649999 4.252764 193 6 0 2.995602 1.649999 2.140381 194 6 0 4.218738 1.649999 2.835913 195 6 0 3.002203 1.649999 4.941665 196 1 0 0.839773 1.649999 4.777153 197 1 0 2.992159 1.649999 1.058210 198 1 0 5.143669 1.649999 4.796620 199 1 0 3.007841 1.649999 -1.058210 200 1 0 0.856331 1.649999 -4.796620 201 1 0 5.160227 1.649999 -4.777153 202 6 0 6.474158 1.649999 -1.467957 203 6 0 5.444359 1.649999 2.107839 204 6 0 6.467138 1.649999 1.449183 205 6 0 7.684504 1.649999 -0.722555 206 6 0 10.146016 1.649999 0.713356 207 6 0 7.680334 1.649999 0.708299 208 6 0 8.911911 1.649999 -1.382692 209 6 0 10.150341 1.649999 -0.712430 210 6 0 8.903538 1.649999 1.375914 211 1 0 8.878643 1.649999 -2.464721 212 1 0 8.863053 1.649999 2.457635 213 6 0 11.418372 1.649999 -1.436867 214 6 0 13.876858 1.649999 -2.840232 215 6 0 12.639635 1.649999 -0.722172 216 6 0 11.459627 1.649999 -2.854438 217 6 0 12.647156 1.649999 -3.558416 218 6 0 13.850960 1.649999 -1.458963 219 1 0 10.534435 1.649999 -3.412182 220 1 0 14.794021 1.649999 -0.932137 221 6 0 11.409117 1.649999 1.446231 222 6 0 13.857985 1.649999 2.865938 223 6 0 11.440691 1.649999 2.863997 224 6 0 12.635073 1.649999 0.739702 225 6 0 13.841519 1.649999 1.484508 226 6 0 12.623405 1.649999 3.576081 227 1 0 10.512044 1.649999 3.415872 228 1 0 14.788172 1.649999 0.964070 229 8 0 14.999701 1.649999 -3.608074 230 8 0 12.762476 1.649999 -4.914495 231 6 0 11.572628 1.649999 -5.699815 232 1 0 10.969598 2.538811 -5.463404 233 1 0 10.969598 0.761187 -5.463404 234 6 0 11.990966 1.649999 -7.160036 235 1 0 12.589348 0.762712 -7.388716 236 1 0 12.589348 2.537286 -7.388716 237 1 0 11.105935 1.649999 -7.805564 238 6 0 16.269753 1.649999 -2.960950 239 1 0 16.361216 0.761139 -2.319635 240 1 0 16.361216 2.538859 -2.319635 241 6 0 17.334223 1.649999 -4.044410 242 1 0 18.331950 1.649999 -3.592147 243 1 0 17.238537 2.537256 -4.677817 244 1 0 17.238537 0.762742 -4.677817 245 8 0 12.730150 1.649999 4.932243 246 8 0 14.975808 1.649999 3.641150 247 6 0 11.534623 1.649999 5.710256 248 1 0 10.933387 0.761215 5.469795 249 1 0 10.933387 2.538783 5.469795 250 6 0 16.250681 1.649999 3.003822 251 1 0 16.347362 2.538904 2.363316 252 1 0 16.347362 0.761094 2.363316 253 6 0 17.306502 1.649999 4.095801 254 1 0 18.307851 1.649999 3.651607 255 1 0 17.205580 0.762763 4.728395 256 1 0 17.205580 2.537235 4.728395 257 6 0 11.943184 1.649999 7.173110 258 1 0 12.539888 0.762637 7.405960 259 1 0 11.053521 1.649999 7.812119 260 1 0 12.539888 2.537361 7.405960 261 8 0 -6.730150 1.649999 -4.932243 262 8 0 -8.975808 1.649999 -3.641150 263 8 0 -6.762476 1.649999 4.914495 264 8 0 -8.999700 1.649999 3.608075 265 6 0 -10.269753 1.649999 2.960950 266 1 0 -10.361215 0.761139 2.319635 267 1 0 -10.361215 2.538859 2.319635 268 6 0 -5.572627 1.649999 5.699815 269 1 0 -4.969597 0.761187 5.463404 270 1 0 -4.969597 2.538811 5.463404 271 6 0 -11.334222 1.649999 4.044410 272 1 0 -11.238536 0.762742 4.677817 273 1 0 -12.331950 1.649999 3.592147 274 1 0 -11.238536 2.537256 4.677817 275 6 0 -5.990965 1.649999 7.160036 276 1 0 -5.105935 1.649999 7.805564 277 1 0 -6.589348 0.762712 7.388716 278 1 0 -6.589348 2.537286 7.388716 279 6 0 -10.250681 1.649999 -3.003822 280 1 0 -10.347362 2.538904 -2.363316 281 1 0 -10.347362 0.761094 -2.363316 282 6 0 -11.306502 1.649999 -4.095801 283 1 0 -11.205579 2.537235 -4.728395 284 1 0 -12.307850 1.649999 -3.651607 285 1 0 -11.205579 0.762763 -4.728395 286 6 0 -5.534623 1.649999 -5.710256 287 1 0 -4.933387 0.761215 -5.469795 288 1 0 -4.933387 2.538783 -5.469795 289 6 0 -5.943184 1.649999 -7.173110 290 1 0 -5.053521 1.649999 -7.812119 291 1 0 -6.539888 2.537361 -7.405960 292 1 0 -6.539888 0.762637 -7.405960 293 8 0 2.882612 1.649999 -6.301507 294 8 0 3.117388 1.649999 6.301507 295 6 0 1.930328 1.649999 7.093780 296 1 0 1.326407 0.761257 6.860877 297 1 0 1.326407 2.538741 6.860877 298 6 0 2.355256 1.649999 8.551979 299 1 0 2.954184 0.762435 8.778670 300 1 0 1.473218 1.649999 9.201459 301 1 0 2.954184 2.537563 8.778670 302 6 0 4.069672 1.649999 -7.093780 303 1 0 4.673593 2.538741 -6.860877 304 1 0 4.673593 0.761257 -6.860877 305 6 0 3.644744 1.649999 -8.551979 306 1 0 4.526782 1.649999 -9.201459 307 1 0 3.045816 2.537563 -8.778670 308 1 0 3.045816 0.762435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.4 long axis 0.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140320 -0.016833 1.700000 2 6 0 -2.842946 1.202241 1.700000 3 6 0 -4.245688 1.189310 1.700000 4 6 0 -4.941595 -0.026509 1.700000 5 6 0 -4.245643 -1.237886 1.700000 6 6 0 -2.833541 -1.233786 1.700000 7 6 0 -2.106366 -2.459554 1.700000 8 1 0 -2.491658 5.848675 1.700000 9 6 0 -1.410191 5.895444 1.700000 10 6 0 1.348320 5.919845 1.700000 11 6 0 -0.754863 7.141751 1.700000 12 6 0 -0.735480 4.676139 1.700000 13 6 0 0.695325 4.688623 1.700000 14 6 0 0.670874 7.154359 1.700000 15 1 0 2.430524 5.892864 1.700000 16 6 0 -1.495064 8.400572 1.700000 17 6 0 -2.928976 10.841150 1.700000 18 6 0 -2.912989 8.423908 1.700000 19 6 0 -0.795670 9.630612 1.700000 20 6 0 -1.547473 10.832710 1.700000 21 6 0 -3.631933 9.602465 1.700000 22 1 0 -3.459460 7.492070 1.700000 23 1 0 -1.032544 11.782372 1.700000 24 6 0 0.666153 9.643668 1.700000 25 6 0 3.502305 9.667668 1.700000 26 6 0 1.395894 10.859254 1.700000 27 6 0 1.387932 8.426578 1.700000 28 6 0 2.805239 8.476069 1.700000 29 6 0 2.776988 10.893176 1.700000 30 1 0 0.863597 11.799238 1.700000 31 1 0 3.368349 7.554133 1.700000 32 6 0 -1.469303 3.458660 1.700000 33 6 0 -2.122006 2.432071 1.700000 34 6 0 1.447747 3.482628 1.700000 35 6 0 2.106366 2.459554 1.700000 36 6 0 2.833541 1.233786 1.700000 37 6 0 4.245688 -1.189310 1.700000 38 6 0 4.245643 1.237886 1.700000 39 6 0 2.140320 0.016833 1.700000 40 6 0 2.842946 -1.202241 1.700000 41 6 0 4.941595 0.026509 1.700000 42 1 0 4.764522 2.187946 1.700000 43 1 0 1.058147 0.013990 1.700000 44 1 0 4.808994 -2.115764 1.700000 45 1 0 -1.058147 -0.013990 1.700000 46 1 0 -4.808994 2.115764 1.700000 47 1 0 -4.764522 -2.187946 1.700000 48 6 0 -1.447747 -3.482628 1.700000 49 6 0 2.122006 -2.432071 1.700000 50 6 0 1.469303 -3.458660 1.700000 51 6 0 -0.695325 -4.688623 1.700000 52 6 0 0.754863 -7.141751 1.700000 53 6 0 0.735480 -4.676139 1.700000 54 6 0 -1.348320 -5.919845 1.700000 55 6 0 -0.670874 -7.154359 1.700000 56 6 0 1.410191 -5.895444 1.700000 57 1 0 -2.430524 -5.892864 1.700000 58 1 0 2.491658 -5.848675 1.700000 59 6 0 -1.387932 -8.426578 1.700000 60 6 0 -2.776988 -10.893176 1.700000 61 6 0 -0.666153 -9.643668 1.700000 62 6 0 -2.805239 -8.476069 1.700000 63 6 0 -3.502305 -9.667668 1.700000 64 6 0 -1.395894 -10.859254 1.700000 65 1 0 -3.368349 -7.554133 1.700000 66 1 0 -0.863597 -11.799238 1.700000 67 6 0 1.495064 -8.400572 1.700000 68 6 0 2.928976 -10.841150 1.700000 69 6 0 2.912989 -8.423908 1.700000 70 6 0 0.795670 -9.630612 1.700000 71 6 0 1.547473 -10.832710 1.700000 72 6 0 3.631933 -9.602465 1.700000 73 1 0 3.459460 -7.492070 1.700000 74 1 0 1.032544 -11.782372 1.700000 75 8 0 -3.538294 -12.020461 1.700000 76 8 0 -4.857691 -9.790865 1.700000 77 6 0 -5.649911 -8.605599 1.700000 78 1 0 -5.417007 -8.001206 0.811188 79 1 0 -5.417007 -8.001206 2.588812 80 6 0 -7.107676 -9.032414 1.700000 81 1 0 -7.332876 -9.632115 2.587287 82 1 0 -7.332876 -9.632115 0.812713 83 1 0 -7.758336 -8.151149 1.700000 84 6 0 -2.883802 -13.286732 1.700000 85 1 0 -2.241966 -13.374467 2.588860 86 1 0 -2.241966 -13.374467 0.811140 87 6 0 -3.961058 -14.357479 1.700000 88 1 0 -3.503007 -15.352562 1.700000 89 1 0 -4.595011 -14.265475 0.812743 90 1 0 -4.595011 -14.265475 2.587257 91 8 0 4.988693 -9.701329 1.700000 92 8 0 3.710670 -11.954451 1.700000 93 6 0 5.759747 -8.501302 1.700000 94 1 0 5.515797 -7.901473 2.588784 95 1 0 5.515797 -7.901473 0.811216 96 6 0 3.080759 -13.233005 1.700000 97 1 0 2.440826 -13.333406 0.811095 98 1 0 2.440826 -13.333406 2.588905 99 6 0 4.178854 -14.282464 1.700000 100 1 0 3.740485 -15.286376 1.700000 101 1 0 4.810851 -14.177867 2.587236 102 1 0 4.810851 -14.177867 0.812764 103 6 0 7.224949 -8.901357 1.700000 104 1 0 7.461262 -9.496697 2.587362 105 1 0 7.858779 -8.007996 1.700000 106 1 0 7.461262 -9.496697 0.812638 107 8 0 -4.988693 9.701329 1.700000 108 8 0 -3.710670 11.954451 1.700000 109 8 0 4.857691 9.790865 1.700000 110 8 0 3.538294 12.020461 1.700000 111 6 0 2.883802 13.286732 1.700000 112 1 0 2.241966 13.374467 2.588860 113 1 0 2.241966 13.374467 0.811140 114 6 0 5.649911 8.605599 1.700000 115 1 0 5.417007 8.001206 2.588812 116 1 0 5.417007 8.001206 0.811188 117 6 0 3.961058 14.357479 1.700000 118 1 0 4.595011 14.265475 2.587257 119 1 0 3.503007 15.352562 1.700000 120 1 0 4.595011 14.265475 0.812743 121 6 0 7.107676 9.032414 1.700000 122 1 0 7.758336 8.151149 1.700000 123 1 0 7.332876 9.632115 2.587287 124 1 0 7.332876 9.632115 0.812713 125 6 0 -3.080759 13.233005 1.700000 126 1 0 -2.440826 13.333406 0.811095 127 1 0 -2.440826 13.333406 2.588905 128 6 0 -4.178854 14.282464 1.700000 129 1 0 -4.810851 14.177867 0.812764 130 1 0 -3.740485 15.286376 1.700000 131 1 0 -4.810851 14.177867 2.587236 132 6 0 -5.759747 8.501302 1.700000 133 1 0 -5.515797 7.901473 2.588784 134 1 0 -5.515797 7.901473 0.811216 135 6 0 -7.224949 8.901357 1.700000 136 1 0 -7.858779 8.007996 1.700000 137 1 0 -7.461262 9.496697 0.812638 138 1 0 -7.461262 9.496697 2.587362 139 8 0 -6.302082 0.080774 1.700000 140 8 0 6.302082 -0.080774 1.700000 141 6 0 7.087446 1.110870 1.700000 142 1 0 6.851037 1.713427 2.588742 143 1 0 6.851037 1.713427 0.811258 144 6 0 8.548088 0.694421 1.700000 145 1 0 8.778255 0.096820 2.587564 146 1 0 9.192433 1.580218 1.700000 147 1 0 8.778255 0.096820 0.812436 148 6 0 -7.087446 -1.110870 1.700000 149 1 0 -6.851037 -1.713427 0.811258 150 1 0 -6.851037 -1.713427 2.588742 151 6 0 -8.548088 -0.694421 1.700000 152 1 0 -9.192433 -1.580218 1.700000 153 1 0 -8.778255 -0.096820 0.812436 154 1 0 -8.778255 -0.096820 2.587564 155 6 0 -2.140320 -0.016833 -1.700000 156 6 0 -2.842946 1.202241 -1.700000 157 6 0 -4.245688 1.189310 -1.700000 158 6 0 -4.941595 -0.026509 -1.700000 159 6 0 -4.245643 -1.237886 -1.700000 160 6 0 -2.833541 -1.233786 -1.700000 161 6 0 -2.106366 -2.459554 -1.700000 162 1 0 -2.491658 5.848675 -1.700000 163 6 0 -1.410191 5.895444 -1.700000 164 6 0 1.348320 5.919845 -1.700000 165 6 0 -0.754863 7.141751 -1.700000 166 6 0 -0.735480 4.676139 -1.700000 167 6 0 0.695325 4.688623 -1.700000 168 6 0 0.670874 7.154359 -1.700000 169 1 0 2.430524 5.892864 -1.700000 170 6 0 -1.495064 8.400572 -1.700000 171 6 0 -2.928976 10.841150 -1.700000 172 6 0 -2.912989 8.423908 -1.700000 173 6 0 -0.795670 9.630612 -1.700000 174 6 0 -1.547473 10.832710 -1.700000 175 6 0 -3.631933 9.602465 -1.700000 176 1 0 -3.459460 7.492070 -1.700000 177 1 0 -1.032544 11.782372 -1.700000 178 6 0 0.666153 9.643668 -1.700000 179 6 0 3.502305 9.667668 -1.700000 180 6 0 1.395894 10.859254 -1.700000 181 6 0 1.387932 8.426578 -1.700000 182 6 0 2.805239 8.476069 -1.700000 183 6 0 2.776988 10.893176 -1.700000 184 1 0 0.863597 11.799238 -1.700000 185 1 0 3.368349 7.554133 -1.700000 186 6 0 -1.469303 3.458660 -1.700000 187 6 0 -2.122006 2.432071 -1.700000 188 6 0 1.447747 3.482628 -1.700000 189 6 0 2.106366 2.459554 -1.700000 190 6 0 2.833541 1.233786 -1.700000 191 6 0 4.245688 -1.189310 -1.700000 192 6 0 4.245643 1.237886 -1.700000 193 6 0 2.140320 0.016833 -1.700000 194 6 0 2.842946 -1.202241 -1.700000 195 6 0 4.941595 0.026509 -1.700000 196 1 0 4.764522 2.187946 -1.700000 197 1 0 1.058147 0.013990 -1.700000 198 1 0 4.808994 -2.115764 -1.700000 199 1 0 -1.058147 -0.013990 -1.700000 200 1 0 -4.808994 2.115764 -1.700000 201 1 0 -4.764522 -2.187946 -1.700000 202 6 0 -1.447747 -3.482628 -1.700000 203 6 0 2.122006 -2.432071 -1.700000 204 6 0 1.469303 -3.458660 -1.700000 205 6 0 -0.695325 -4.688623 -1.700000 206 6 0 0.754863 -7.141751 -1.700000 207 6 0 0.735480 -4.676139 -1.700000 208 6 0 -1.348320 -5.919845 -1.700000 209 6 0 -0.670874 -7.154359 -1.700000 210 6 0 1.410191 -5.895444 -1.700000 211 1 0 -2.430524 -5.892864 -1.700000 212 1 0 2.491658 -5.848675 -1.700000 213 6 0 -1.387932 -8.426578 -1.700000 214 6 0 -2.776988 -10.893176 -1.700000 215 6 0 -0.666153 -9.643668 -1.700000 216 6 0 -2.805239 -8.476069 -1.700000 217 6 0 -3.502305 -9.667668 -1.700000 218 6 0 -1.395894 -10.859254 -1.700000 219 1 0 -3.368349 -7.554133 -1.700000 220 1 0 -0.863597 -11.799238 -1.700000 221 6 0 1.495064 -8.400572 -1.700000 222 6 0 2.928976 -10.841150 -1.700000 223 6 0 2.912989 -8.423908 -1.700000 224 6 0 0.795670 -9.630612 -1.700000 225 6 0 1.547473 -10.832710 -1.700000 226 6 0 3.631933 -9.602465 -1.700000 227 1 0 3.459460 -7.492070 -1.700000 228 1 0 1.032544 -11.782372 -1.700000 229 8 0 -3.538294 -12.020461 -1.700000 230 8 0 -4.857691 -9.790865 -1.700000 231 6 0 -5.649911 -8.605599 -1.700000 232 1 0 -5.417007 -8.001206 -2.588812 233 1 0 -5.417007 -8.001206 -0.811188 234 6 0 -7.107676 -9.032414 -1.700000 235 1 0 -7.332876 -9.632115 -0.812713 236 1 0 -7.332876 -9.632115 -2.587287 237 1 0 -7.758336 -8.151149 -1.700000 238 6 0 -2.883802 -13.286732 -1.700000 239 1 0 -2.241966 -13.374467 -0.811140 240 1 0 -2.241966 -13.374467 -2.588860 241 6 0 -3.961058 -14.357479 -1.700000 242 1 0 -3.503007 -15.352562 -1.700000 243 1 0 -4.595011 -14.265475 -2.587257 244 1 0 -4.595011 -14.265475 -0.812743 245 8 0 4.988693 -9.701329 -1.700000 246 8 0 3.710670 -11.954451 -1.700000 247 6 0 5.759747 -8.501302 -1.700000 248 1 0 5.515797 -7.901473 -0.811216 249 1 0 5.515797 -7.901473 -2.588784 250 6 0 3.080759 -13.233005 -1.700000 251 1 0 2.440826 -13.333406 -2.588905 252 1 0 2.440826 -13.333406 -0.811095 253 6 0 4.178854 -14.282464 -1.700000 254 1 0 3.740485 -15.286376 -1.700000 255 1 0 4.810851 -14.177867 -0.812764 256 1 0 4.810851 -14.177867 -2.587236 257 6 0 7.224949 -8.901357 -1.700000 258 1 0 7.461262 -9.496697 -0.812638 259 1 0 7.858779 -8.007996 -1.700000 260 1 0 7.461262 -9.496697 -2.587362 261 8 0 -4.988693 9.701329 -1.700000 262 8 0 -3.710670 11.954451 -1.700000 263 8 0 4.857691 9.790865 -1.700000 264 8 0 3.538294 12.020461 -1.700000 265 6 0 2.883802 13.286732 -1.700000 266 1 0 2.241966 13.374467 -0.811140 267 1 0 2.241966 13.374467 -2.588860 268 6 0 5.649911 8.605599 -1.700000 269 1 0 5.417007 8.001206 -0.811188 270 1 0 5.417007 8.001206 -2.588812 271 6 0 3.961058 14.357479 -1.700000 272 1 0 4.595011 14.265475 -0.812743 273 1 0 3.503007 15.352562 -1.700000 274 1 0 4.595011 14.265475 -2.587257 275 6 0 7.107676 9.032414 -1.700000 276 1 0 7.758336 8.151149 -1.700000 277 1 0 7.332876 9.632115 -0.812713 278 1 0 7.332876 9.632115 -2.587287 279 6 0 -3.080759 13.233005 -1.700000 280 1 0 -2.440826 13.333406 -2.588905 281 1 0 -2.440826 13.333406 -0.811095 282 6 0 -4.178854 14.282464 -1.700000 283 1 0 -4.810851 14.177867 -2.587236 284 1 0 -3.740485 15.286376 -1.700000 285 1 0 -4.810851 14.177867 -0.812764 286 6 0 -5.759747 8.501302 -1.700000 287 1 0 -5.515797 7.901473 -0.811216 288 1 0 -5.515797 7.901473 -2.588784 289 6 0 -7.224949 8.901357 -1.700000 290 1 0 -7.858779 8.007996 -1.700000 291 1 0 -7.461262 9.496697 -2.587362 292 1 0 -7.461262 9.496697 -0.812638 293 8 0 -6.302082 0.080774 -1.700000 294 8 0 6.302082 -0.080774 -1.700000 295 6 0 7.087446 1.110870 -1.700000 296 1 0 6.851037 1.713427 -0.811258 297 1 0 6.851037 1.713427 -2.588742 298 6 0 8.548088 0.694421 -1.700000 299 1 0 8.778255 0.096820 -0.812436 300 1 0 9.192433 1.580218 -1.700000 301 1 0 8.778255 0.096820 -2.587564 302 6 0 -7.087446 -1.110870 -1.700000 303 1 0 -6.851037 -1.713427 -2.588742 304 1 0 -6.851037 -1.713427 -0.811258 305 6 0 -8.548088 -0.694421 -1.700000 306 1 0 -9.192433 -1.580218 -1.700000 307 1 0 -8.778255 -0.096820 -2.587564 308 1 0 -8.778255 -0.096820 -0.812436 --------------------------------------------------------------------- TpmP2Tp dimer 3.4 long axis 0.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245603 -1.700000 -2.140381 2 6 0 -1.468738 -1.700000 -2.835913 3 6 0 -1.463958 -1.700000 -4.238706 4 6 0 -0.252203 -1.700000 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-8.551979 306 1 0 1.776782 1.700000 -9.201459 307 1 0 0.295816 2.587564 -8.778670 308 1 0 0.295816 0.812436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.4 long axis 1.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495601 -1.700000 -2.140381 2 6 0 -1.718737 -1.700000 -2.835913 3 6 0 -1.713956 -1.700000 -4.238706 4 6 0 -0.502201 -1.700000 -4.941665 5 6 0 0.713199 -1.700000 -4.252764 6 6 0 0.717303 -1.700000 -2.840662 7 6 0 1.947275 -1.700000 -2.120620 8 1 0 -6.363052 -1.700000 -2.457635 9 6 0 -6.403537 -1.700000 -1.375914 10 6 0 -6.411910 -1.700000 1.382692 11 6 0 -7.646015 -1.700000 -0.713356 12 6 0 -5.180333 -1.700000 -0.708299 13 6 0 -5.184503 -1.700000 0.722555 14 6 0 -7.650340 -1.700000 0.712430 15 1 0 -6.378642 -1.700000 2.464721 16 6 0 -8.909116 -1.700000 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1.484508 72 6 0 9.123406 -1.700000 3.576081 73 1 0 7.012045 -1.700000 3.415872 74 1 0 11.288173 -1.700000 0.964070 75 8 0 11.499702 -1.700000 -3.608075 76 8 0 9.262477 -1.700000 -4.914495 77 6 0 8.072629 -1.700000 -5.699815 78 1 0 7.469599 -0.811188 -5.463404 79 1 0 7.469599 -2.588812 -5.463404 80 6 0 8.490967 -1.700000 -7.160036 81 1 0 9.089349 -2.587287 -7.388716 82 1 0 9.089349 -0.812713 -7.388716 83 1 0 7.605936 -1.700000 -7.805564 84 6 0 12.769754 -1.700000 -2.960950 85 1 0 12.861217 -2.588860 -2.319635 86 1 0 12.861217 -0.811140 -2.319635 87 6 0 13.834224 -1.700000 -4.044410 88 1 0 14.831951 -1.700000 -3.592147 89 1 0 13.738538 -0.812743 -4.677817 90 1 0 13.738538 -2.587257 -4.677817 91 8 0 9.230151 -1.700000 4.932243 92 8 0 11.475809 -1.700000 3.641150 93 6 0 8.034624 -1.700000 5.710256 94 1 0 7.433388 -2.588784 5.469795 95 1 0 7.433388 -0.811216 5.469795 96 6 0 12.750682 -1.700000 3.003822 97 1 0 12.847363 -0.811095 2.363316 98 1 0 12.847363 -2.588905 2.363316 99 6 0 13.806503 -1.700000 4.095801 100 1 0 14.807852 -1.700000 3.651607 101 1 0 13.705581 -2.587236 4.728395 102 1 0 13.705581 -0.812764 4.728395 103 6 0 8.443185 -1.700000 7.173110 104 1 0 9.039889 -2.587362 7.405960 105 1 0 7.553522 -1.700000 7.812119 106 1 0 9.039889 -0.812638 7.405960 107 8 0 -10.230149 -1.700000 -4.932243 108 8 0 -12.475807 -1.700000 -3.641150 109 8 0 -10.262475 -1.700000 4.914495 110 8 0 -12.499699 -1.700000 3.608074 111 6 0 -13.769752 -1.700000 2.960950 112 1 0 -13.861214 -2.588860 2.319635 113 1 0 -13.861214 -0.811140 2.319635 114 6 0 -9.072626 -1.700000 5.699815 115 1 0 -8.469596 -2.588812 5.463404 116 1 0 -8.469596 -0.811188 5.463404 117 6 0 -14.834222 -1.700000 4.044410 118 1 0 -14.738535 -2.587257 4.677817 119 1 0 -15.831949 -1.700000 3.592147 120 1 0 -14.738535 -0.812743 4.677817 121 6 0 -9.490964 -1.700000 7.160036 122 1 0 -8.605934 -1.700000 7.805564 123 1 0 -10.089347 -2.587287 7.388716 124 1 0 -10.089347 -0.812713 7.388716 125 6 0 -13.750680 -1.700000 -3.003822 126 1 0 -13.847361 -0.811095 -2.363316 127 1 0 -13.847361 -2.588905 -2.363316 128 6 0 -14.806501 -1.700000 -4.095801 129 1 0 -14.705578 -0.812764 -4.728395 130 1 0 -15.807849 -1.700000 -3.651607 131 1 0 -14.705578 -2.587236 -4.728395 132 6 0 -9.034622 -1.700000 -5.710256 133 1 0 -8.433386 -2.588784 -5.469795 134 1 0 -8.433386 -0.811216 -5.469795 135 6 0 -9.443183 -1.700000 -7.173110 136 1 0 -8.553520 -1.700000 -7.812119 137 1 0 -10.039887 -0.812638 -7.405960 138 1 0 -10.039887 -2.587362 -7.405960 139 8 0 -0.617387 -1.700000 -6.301507 140 8 0 -0.382611 -1.700000 6.301507 141 6 0 -1.569671 -1.700000 7.093780 142 1 0 -2.173592 -2.588742 6.860877 143 1 0 -2.173592 -0.811258 6.860877 144 6 0 -1.144743 -1.700000 8.551979 145 1 0 -0.545815 -2.587564 8.778670 146 1 0 -2.026781 -1.700000 9.201459 147 1 0 -0.545815 -0.812436 8.778670 148 6 0 0.569673 -1.700000 -7.093780 149 1 0 1.173594 -0.811258 -6.860877 150 1 0 1.173594 -2.588742 -6.860877 151 6 0 0.144745 -1.700000 -8.551979 152 1 0 1.026783 -1.700000 -9.201459 153 1 0 -0.454183 -0.812436 -8.778670 154 1 0 -0.454183 -2.587564 -8.778670 155 6 0 0.504397 1.700000 -2.140381 156 6 0 -0.718739 1.700000 -2.835913 157 6 0 -0.713959 1.700000 -4.238706 158 6 0 0.497796 1.700000 -4.941665 159 6 0 1.713197 1.700000 -4.252764 160 6 0 1.717301 1.700000 -2.840662 161 6 0 2.947273 1.700000 -2.120620 162 1 0 -5.363054 1.700000 -2.457635 163 6 0 -5.403539 1.700000 -1.375914 164 6 0 -5.411912 1.700000 1.382692 165 6 0 -6.646017 1.700000 -0.713356 166 6 0 -4.180335 1.700000 -0.708299 167 6 0 -4.184505 1.700000 0.722555 168 6 0 -6.650342 1.700000 0.712430 169 1 0 -5.378644 1.700000 2.464721 170 6 0 -7.909118 1.700000 -1.446231 171 6 0 -10.357986 1.700000 -2.865938 172 6 0 -7.940692 1.700000 -2.863997 173 6 0 -9.135074 1.700000 -0.739702 174 6 0 -10.341520 1.700000 -1.484508 175 6 0 -9.123406 1.700000 -3.576081 176 1 0 -7.012045 1.700000 -3.415872 177 1 0 -11.288173 1.700000 -0.964070 178 6 0 -9.139636 1.700000 0.722172 179 6 0 -9.147157 1.700000 3.558416 180 6 0 -10.350961 1.700000 1.458963 181 6 0 -7.918372 1.700000 1.436867 182 6 0 -7.959628 1.700000 2.854438 183 6 0 -10.376859 1.700000 2.840232 184 1 0 -11.294022 1.700000 0.932137 185 1 0 -7.034436 1.700000 3.412182 186 6 0 -2.967139 1.700000 -1.449183 187 6 0 -1.944360 1.700000 -2.107839 188 6 0 -2.974159 1.700000 1.467957 189 6 0 -1.947275 1.700000 2.120620 190 6 0 -0.717303 1.700000 2.840662 191 6 0 1.713956 1.700000 4.238706 192 6 0 -0.713199 1.700000 4.252764 193 6 0 0.495601 1.700000 2.140381 194 6 0 1.718737 1.700000 2.835913 195 6 0 0.502201 1.700000 4.941665 196 1 0 -1.660228 1.700000 4.777153 197 1 0 0.492158 1.700000 1.058210 198 1 0 2.643668 1.700000 4.796620 199 1 0 0.507840 1.700000 -1.058210 200 1 0 -1.643670 1.700000 -4.796620 201 1 0 2.660226 1.700000 -4.777153 202 6 0 3.974156 1.700000 -1.467957 203 6 0 2.944358 1.700000 2.107839 204 6 0 3.967137 1.700000 1.449183 205 6 0 5.184503 1.700000 -0.722555 206 6 0 7.646015 1.700000 0.713356 207 6 0 5.180333 1.700000 0.708299 208 6 0 6.411910 1.700000 -1.382692 209 6 0 7.650340 1.700000 -0.712430 210 6 0 6.403537 1.700000 1.375914 211 1 0 6.378642 1.700000 -2.464721 212 1 0 6.363052 1.700000 2.457635 213 6 0 8.918370 1.700000 -1.436867 214 6 0 11.376857 1.700000 -2.840232 215 6 0 10.139634 1.700000 -0.722172 216 6 0 8.959626 1.700000 -2.854438 217 6 0 10.147155 1.700000 -3.558416 218 6 0 11.350959 1.700000 -1.458963 219 1 0 8.034434 1.700000 -3.412182 220 1 0 12.294020 1.700000 -0.932137 221 6 0 8.909116 1.700000 1.446231 222 6 0 11.357983 1.700000 2.865938 223 6 0 8.940690 1.700000 2.863997 224 6 0 10.135072 1.700000 0.739702 225 6 0 11.341517 1.700000 1.484508 226 6 0 10.123404 1.700000 3.576081 227 1 0 8.012042 1.700000 3.415872 228 1 0 12.288171 1.700000 0.964070 229 8 0 12.499699 1.700000 -3.608074 230 8 0 10.262475 1.700000 -4.914495 231 6 0 9.072626 1.700000 -5.699815 232 1 0 8.469596 2.588812 -5.463404 233 1 0 8.469596 0.811188 -5.463404 234 6 0 9.490964 1.700000 -7.160036 235 1 0 10.089347 0.812713 -7.388716 236 1 0 10.089347 2.587287 -7.388716 237 1 0 8.605934 1.700000 -7.805564 238 6 0 13.769752 1.700000 -2.960950 239 1 0 13.861214 0.811140 -2.319635 240 1 0 13.861214 2.588860 -2.319635 241 6 0 14.834222 1.700000 -4.044410 242 1 0 15.831949 1.700000 -3.592147 243 1 0 14.738535 2.587257 -4.677817 244 1 0 14.738535 0.812743 -4.677817 245 8 0 10.230149 1.700000 4.932243 246 8 0 12.475807 1.700000 3.641150 247 6 0 9.034622 1.700000 5.710256 248 1 0 8.433386 0.811216 5.469795 249 1 0 8.433386 2.588784 5.469795 250 6 0 13.750680 1.700000 3.003822 251 1 0 13.847361 2.588905 2.363316 252 1 0 13.847361 0.811095 2.363316 253 6 0 14.806501 1.700000 4.095801 254 1 0 15.807849 1.700000 3.651607 255 1 0 14.705578 0.812764 4.728395 256 1 0 14.705578 2.587236 4.728395 257 6 0 9.443183 1.700000 7.173110 258 1 0 10.039887 0.812638 7.405960 259 1 0 8.553520 1.700000 7.812119 260 1 0 10.039887 2.587362 7.405960 261 8 0 -9.230151 1.700000 -4.932243 262 8 0 -11.475809 1.700000 -3.641150 263 8 0 -9.262477 1.700000 4.914495 264 8 0 -11.499702 1.700000 3.608075 265 6 0 -12.769754 1.700000 2.960950 266 1 0 -12.861217 0.811140 2.319635 267 1 0 -12.861217 2.588860 2.319635 268 6 0 -8.072629 1.700000 5.699815 269 1 0 -7.469599 0.811188 5.463404 270 1 0 -7.469599 2.588812 5.463404 271 6 0 -13.834224 1.700000 4.044410 272 1 0 -13.738538 0.812743 4.677817 273 1 0 -14.831951 1.700000 3.592147 274 1 0 -13.738538 2.587257 4.677817 275 6 0 -8.490967 1.700000 7.160036 276 1 0 -7.605936 1.700000 7.805564 277 1 0 -9.089349 0.812713 7.388716 278 1 0 -9.089349 2.587287 7.388716 279 6 0 -12.750682 1.700000 -3.003822 280 1 0 -12.847363 2.588905 -2.363316 281 1 0 -12.847363 0.811095 -2.363316 282 6 0 -13.806503 1.700000 -4.095801 283 1 0 -13.705581 2.587236 -4.728395 284 1 0 -14.807852 1.700000 -3.651607 285 1 0 -13.705581 0.812764 -4.728395 286 6 0 -8.034624 1.700000 -5.710256 287 1 0 -7.433388 0.811216 -5.469795 288 1 0 -7.433388 2.588784 -5.469795 289 6 0 -8.443185 1.700000 -7.173110 290 1 0 -7.553522 1.700000 -7.812119 291 1 0 -9.039889 2.587362 -7.405960 292 1 0 -9.039889 0.812638 -7.405960 293 8 0 0.382611 1.700000 -6.301507 294 8 0 0.617387 1.700000 6.301507 295 6 0 -0.569673 1.700000 7.093780 296 1 0 -1.173594 0.811258 6.860877 297 1 0 -1.173594 2.588742 6.860877 298 6 0 -0.144745 1.700000 8.551979 299 1 0 0.454183 0.812436 8.778670 300 1 0 -1.026783 1.700000 9.201459 301 1 0 0.454183 2.587564 8.778670 302 6 0 1.569671 1.700000 -7.093780 303 1 0 2.173592 2.588742 -6.860877 304 1 0 2.173592 0.811258 -6.860877 305 6 0 1.144743 1.700000 -8.551979 306 1 0 2.026781 1.700000 -9.201459 307 1 0 0.545815 2.587564 -8.778670 308 1 0 0.545815 0.812436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.4 long axis 1.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745601 -1.700001 -2.140381 2 6 0 -1.968737 -1.700001 -2.835913 3 6 0 -1.963956 -1.700001 -4.238706 4 6 0 -0.752201 -1.700001 -4.941665 5 6 0 0.463199 -1.700001 -4.252764 6 6 0 0.467303 -1.700001 -2.840662 7 6 0 1.697275 -1.700001 -2.120620 8 1 0 -6.613052 -1.700001 -2.457635 9 6 0 -6.653537 -1.700001 -1.375914 10 6 0 -6.661910 -1.700001 1.382692 11 6 0 -7.896015 -1.700001 -0.713356 12 6 0 -5.430333 -1.700001 -0.708299 13 6 0 -5.434503 -1.700001 0.722555 14 6 0 -7.900340 -1.700001 0.712430 15 1 0 -6.628642 -1.700001 2.464721 16 6 0 -9.159116 -1.700001 -1.446231 17 6 0 -11.607983 -1.700001 -2.865938 18 6 0 -9.190690 -1.700001 -2.863997 19 6 0 -10.385072 -1.700001 -0.739702 20 6 0 -11.591517 -1.700001 -1.484508 21 6 0 -10.373404 -1.700001 -3.576081 22 1 0 -8.262042 -1.700001 -3.415872 23 1 0 -12.538171 -1.700001 -0.964070 24 6 0 -10.389634 -1.700001 0.722172 25 6 0 -10.397155 -1.700001 3.558416 26 6 0 -11.600959 -1.700001 1.458963 27 6 0 -9.168370 -1.700001 1.436867 28 6 0 -9.209626 -1.700001 2.854438 29 6 0 -11.626857 -1.700001 2.840232 30 1 0 -12.544020 -1.700001 0.932137 31 1 0 -8.284434 -1.700001 3.412182 32 6 0 -4.217137 -1.700001 -1.449183 33 6 0 -3.194358 -1.700001 -2.107839 34 6 0 -4.224156 -1.700001 1.467957 35 6 0 -3.197273 -1.700001 2.120620 36 6 0 -1.967301 -1.700001 2.840662 37 6 0 0.463959 -1.700001 4.238706 38 6 0 -1.963197 -1.700001 4.252764 39 6 0 -0.754397 -1.700001 2.140381 40 6 0 0.468739 -1.700001 2.835913 41 6 0 -0.747796 -1.700001 4.941665 42 1 0 -2.910226 -1.700001 4.777153 43 1 0 -0.757840 -1.700001 1.058210 44 1 0 1.393670 -1.700001 4.796620 45 1 0 -0.742158 -1.700001 -1.058210 46 1 0 -2.893668 -1.700001 -4.796620 47 1 0 1.410228 -1.700001 -4.777153 48 6 0 2.724159 -1.700001 -1.467957 49 6 0 1.694360 -1.700001 2.107839 50 6 0 2.717139 -1.700001 1.449183 51 6 0 3.934505 -1.700001 -0.722555 52 6 0 6.396017 -1.700001 0.713356 53 6 0 3.930335 -1.700001 0.708299 54 6 0 5.161912 -1.700001 -1.382692 55 6 0 6.400342 -1.700001 -0.712430 56 6 0 5.153539 -1.700001 1.375914 57 1 0 5.128644 -1.700001 -2.464721 58 1 0 5.113054 -1.700001 2.457635 59 6 0 7.668373 -1.700001 -1.436867 60 6 0 10.126859 -1.700001 -2.840232 61 6 0 8.889636 -1.700001 -0.722172 62 6 0 7.709628 -1.700001 -2.854438 63 6 0 8.897157 -1.700001 -3.558416 64 6 0 10.100961 -1.700001 -1.458963 65 1 0 6.784436 -1.700001 -3.412182 66 1 0 11.044022 -1.700001 -0.932137 67 6 0 7.659118 -1.700001 1.446231 68 6 0 10.107986 -1.700001 2.865938 69 6 0 7.690692 -1.700001 2.863997 70 6 0 8.885074 -1.700001 0.739702 71 6 0 10.091520 -1.700001 1.484508 72 6 0 8.873406 -1.700001 3.576081 73 1 0 6.762045 -1.700001 3.415872 74 1 0 11.038173 -1.700001 0.964070 75 8 0 11.249702 -1.700001 -3.608075 76 8 0 9.012477 -1.700001 -4.914495 77 6 0 7.822629 -1.700001 -5.699815 78 1 0 7.219599 -0.811189 -5.463404 79 1 0 7.219599 -2.588813 -5.463404 80 6 0 8.240967 -1.700001 -7.160036 81 1 0 8.839349 -2.587288 -7.388716 82 1 0 8.839349 -0.812714 -7.388716 83 1 0 7.355936 -1.700001 -7.805564 84 6 0 12.519754 -1.700001 -2.960950 85 1 0 12.611217 -2.588861 -2.319635 86 1 0 12.611217 -0.811141 -2.319635 87 6 0 13.584224 -1.700001 -4.044410 88 1 0 14.581951 -1.700001 -3.592147 89 1 0 13.488538 -0.812744 -4.677817 90 1 0 13.488538 -2.587258 -4.677817 91 8 0 8.980151 -1.700001 4.932243 92 8 0 11.225809 -1.700001 3.641150 93 6 0 7.784624 -1.700001 5.710256 94 1 0 7.183388 -2.588785 5.469795 95 1 0 7.183388 -0.811217 5.469795 96 6 0 12.500682 -1.700001 3.003822 97 1 0 12.597363 -0.811096 2.363316 98 1 0 12.597363 -2.588906 2.363316 99 6 0 13.556504 -1.700001 4.095801 100 1 0 14.557852 -1.700001 3.651607 101 1 0 13.455581 -2.587237 4.728395 102 1 0 13.455581 -0.812765 4.728395 103 6 0 8.193185 -1.700001 7.173110 104 1 0 8.789889 -2.587363 7.405960 105 1 0 7.303522 -1.700001 7.812119 106 1 0 8.789889 -0.812639 7.405960 107 8 0 -10.480149 -1.700001 -4.932243 108 8 0 -12.725807 -1.700001 -3.641150 109 8 0 -10.512475 -1.700001 4.914495 110 8 0 -12.749699 -1.700001 3.608074 111 6 0 -14.019752 -1.700001 2.960950 112 1 0 -14.111214 -2.588861 2.319635 113 1 0 -14.111214 -0.811141 2.319635 114 6 0 -9.322626 -1.700001 5.699815 115 1 0 -8.719596 -2.588813 5.463404 116 1 0 -8.719596 -0.811189 5.463404 117 6 0 -15.084221 -1.700001 4.044410 118 1 0 -14.988535 -2.587258 4.677817 119 1 0 -16.081949 -1.700001 3.592147 120 1 0 -14.988535 -0.812744 4.677817 121 6 0 -9.740964 -1.700001 7.160036 122 1 0 -8.855934 -1.700001 7.805564 123 1 0 -10.339347 -2.587288 7.388716 124 1 0 -10.339347 -0.812714 7.388716 125 6 0 -14.000680 -1.700001 -3.003822 126 1 0 -14.097361 -0.811096 -2.363316 127 1 0 -14.097361 -2.588906 -2.363316 128 6 0 -15.056501 -1.700001 -4.095801 129 1 0 -14.955578 -0.812765 -4.728395 130 1 0 -16.057849 -1.700001 -3.651607 131 1 0 -14.955578 -2.587237 -4.728395 132 6 0 -9.284622 -1.700001 -5.710256 133 1 0 -8.683386 -2.588785 -5.469795 134 1 0 -8.683386 -0.811217 -5.469795 135 6 0 -9.693183 -1.700001 -7.173110 136 1 0 -8.803520 -1.700001 -7.812119 137 1 0 -10.289887 -0.812639 -7.405960 138 1 0 -10.289887 -2.587363 -7.405960 139 8 0 -0.867387 -1.700001 -6.301507 140 8 0 -0.632611 -1.700001 6.301507 141 6 0 -1.819671 -1.700001 7.093780 142 1 0 -2.423592 -2.588743 6.860877 143 1 0 -2.423592 -0.811259 6.860877 144 6 0 -1.394743 -1.700001 8.551979 145 1 0 -0.795815 -2.587565 8.778670 146 1 0 -2.276781 -1.700001 9.201459 147 1 0 -0.795815 -0.812437 8.778670 148 6 0 0.319673 -1.700001 -7.093780 149 1 0 0.923594 -0.811259 -6.860877 150 1 0 0.923594 -2.588743 -6.860877 151 6 0 -0.105255 -1.700001 -8.551979 152 1 0 0.776783 -1.700001 -9.201459 153 1 0 -0.704183 -0.812437 -8.778670 154 1 0 -0.704183 -2.587565 -8.778670 155 6 0 0.754397 1.700001 -2.140381 156 6 0 -0.468739 1.700001 -2.835913 157 6 0 -0.463959 1.700001 -4.238706 158 6 0 0.747796 1.700001 -4.941665 159 6 0 1.963197 1.700001 -4.252764 160 6 0 1.967301 1.700001 -2.840662 161 6 0 3.197273 1.700001 -2.120620 162 1 0 -5.113054 1.700001 -2.457635 163 6 0 -5.153539 1.700001 -1.375914 164 6 0 -5.161912 1.700001 1.382692 165 6 0 -6.396017 1.700001 -0.713356 166 6 0 -3.930335 1.700001 -0.708299 167 6 0 -3.934505 1.700001 0.722555 168 6 0 -6.400342 1.700001 0.712430 169 1 0 -5.128644 1.700001 2.464721 170 6 0 -7.659118 1.700001 -1.446231 171 6 0 -10.107986 1.700001 -2.865938 172 6 0 -7.690692 1.700001 -2.863997 173 6 0 -8.885074 1.700001 -0.739702 174 6 0 -10.091520 1.700001 -1.484508 175 6 0 -8.873406 1.700001 -3.576081 176 1 0 -6.762045 1.700001 -3.415872 177 1 0 -11.038173 1.700001 -0.964070 178 6 0 -8.889636 1.700001 0.722172 179 6 0 -8.897157 1.700001 3.558416 180 6 0 -10.100961 1.700001 1.458963 181 6 0 -7.668373 1.700001 1.436867 182 6 0 -7.709628 1.700001 2.854438 183 6 0 -10.126859 1.700001 2.840232 184 1 0 -11.044022 1.700001 0.932137 185 1 0 -6.784436 1.700001 3.412182 186 6 0 -2.717139 1.700001 -1.449183 187 6 0 -1.694360 1.700001 -2.107839 188 6 0 -2.724159 1.700001 1.467957 189 6 0 -1.697275 1.700001 2.120620 190 6 0 -0.467303 1.700001 2.840662 191 6 0 1.963956 1.700001 4.238706 192 6 0 -0.463199 1.700001 4.252764 193 6 0 0.745601 1.700001 2.140381 194 6 0 1.968737 1.700001 2.835913 195 6 0 0.752201 1.700001 4.941665 196 1 0 -1.410228 1.700001 4.777153 197 1 0 0.742158 1.700001 1.058210 198 1 0 2.893668 1.700001 4.796620 199 1 0 0.757840 1.700001 -1.058210 200 1 0 -1.393670 1.700001 -4.796620 201 1 0 2.910226 1.700001 -4.777153 202 6 0 4.224156 1.700001 -1.467957 203 6 0 3.194358 1.700001 2.107839 204 6 0 4.217137 1.700001 1.449183 205 6 0 5.434503 1.700001 -0.722555 206 6 0 7.896015 1.700001 0.713356 207 6 0 5.430333 1.700001 0.708299 208 6 0 6.661910 1.700001 -1.382692 209 6 0 7.900340 1.700001 -0.712430 210 6 0 6.653537 1.700001 1.375914 211 1 0 6.628642 1.700001 -2.464721 212 1 0 6.613052 1.700001 2.457635 213 6 0 9.168370 1.700001 -1.436867 214 6 0 11.626857 1.700001 -2.840232 215 6 0 10.389634 1.700001 -0.722172 216 6 0 9.209626 1.700001 -2.854438 217 6 0 10.397155 1.700001 -3.558416 218 6 0 11.600959 1.700001 -1.458963 219 1 0 8.284434 1.700001 -3.412182 220 1 0 12.544020 1.700001 -0.932137 221 6 0 9.159116 1.700001 1.446231 222 6 0 11.607983 1.700001 2.865938 223 6 0 9.190690 1.700001 2.863997 224 6 0 10.385072 1.700001 0.739702 225 6 0 11.591517 1.700001 1.484508 226 6 0 10.373404 1.700001 3.576081 227 1 0 8.262042 1.700001 3.415872 228 1 0 12.538171 1.700001 0.964070 229 8 0 12.749699 1.700001 -3.608074 230 8 0 10.512475 1.700001 -4.914495 231 6 0 9.322626 1.700001 -5.699815 232 1 0 8.719596 2.588813 -5.463404 233 1 0 8.719596 0.811189 -5.463404 234 6 0 9.740964 1.700001 -7.160036 235 1 0 10.339347 0.812714 -7.388716 236 1 0 10.339347 2.587288 -7.388716 237 1 0 8.855934 1.700001 -7.805564 238 6 0 14.019752 1.700001 -2.960950 239 1 0 14.111214 0.811141 -2.319635 240 1 0 14.111214 2.588861 -2.319635 241 6 0 15.084221 1.700001 -4.044410 242 1 0 16.081949 1.700001 -3.592147 243 1 0 14.988535 2.587258 -4.677817 244 1 0 14.988535 0.812744 -4.677817 245 8 0 10.480149 1.700001 4.932243 246 8 0 12.725807 1.700001 3.641150 247 6 0 9.284622 1.700001 5.710256 248 1 0 8.683386 0.811217 5.469795 249 1 0 8.683386 2.588785 5.469795 250 6 0 14.000680 1.700001 3.003822 251 1 0 14.097361 2.588906 2.363316 252 1 0 14.097361 0.811096 2.363316 253 6 0 15.056501 1.700001 4.095801 254 1 0 16.057849 1.700001 3.651607 255 1 0 14.955578 0.812765 4.728395 256 1 0 14.955578 2.587237 4.728395 257 6 0 9.693183 1.700001 7.173110 258 1 0 10.289887 0.812639 7.405960 259 1 0 8.803520 1.700001 7.812119 260 1 0 10.289887 2.587363 7.405960 261 8 0 -8.980151 1.700001 -4.932243 262 8 0 -11.225809 1.700001 -3.641150 263 8 0 -9.012477 1.700001 4.914495 264 8 0 -11.249702 1.700001 3.608075 265 6 0 -12.519754 1.700001 2.960950 266 1 0 -12.611217 0.811141 2.319635 267 1 0 -12.611217 2.588861 2.319635 268 6 0 -7.822629 1.700001 5.699815 269 1 0 -7.219599 0.811189 5.463404 270 1 0 -7.219599 2.588813 5.463404 271 6 0 -13.584224 1.700001 4.044410 272 1 0 -13.488538 0.812744 4.677817 273 1 0 -14.581951 1.700001 3.592147 274 1 0 -13.488538 2.587258 4.677817 275 6 0 -8.240967 1.700001 7.160036 276 1 0 -7.355936 1.700001 7.805564 277 1 0 -8.839349 0.812714 7.388716 278 1 0 -8.839349 2.587288 7.388716 279 6 0 -12.500682 1.700001 -3.003822 280 1 0 -12.597363 2.588906 -2.363316 281 1 0 -12.597363 0.811096 -2.363316 282 6 0 -13.556504 1.700001 -4.095801 283 1 0 -13.455581 2.587237 -4.728395 284 1 0 -14.557852 1.700001 -3.651607 285 1 0 -13.455581 0.812765 -4.728395 286 6 0 -7.784624 1.700001 -5.710256 287 1 0 -7.183388 0.811217 -5.469795 288 1 0 -7.183388 2.588785 -5.469795 289 6 0 -8.193185 1.700001 -7.173110 290 1 0 -7.303522 1.700001 -7.812119 291 1 0 -8.789889 2.587363 -7.405960 292 1 0 -8.789889 0.812639 -7.405960 293 8 0 0.632611 1.700001 -6.301507 294 8 0 0.867387 1.700001 6.301507 295 6 0 -0.319673 1.700001 7.093780 296 1 0 -0.923594 0.811259 6.860877 297 1 0 -0.923594 2.588743 6.860877 298 6 0 0.105255 1.700001 8.551979 299 1 0 0.704183 0.812437 8.778670 300 1 0 -0.776783 1.700001 9.201459 301 1 0 0.704183 2.587565 8.778670 302 6 0 1.819671 1.700001 -7.093780 303 1 0 2.423592 2.588743 -6.860877 304 1 0 2.423592 0.811259 -6.860877 305 6 0 1.394743 1.700001 -8.551979 306 1 0 2.276781 1.700001 -9.201459 307 1 0 0.795815 2.587565 -8.778670 308 1 0 0.795815 0.812437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.4 long axis 2.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995601 -1.700001 -2.140381 2 6 0 -2.218737 -1.700001 -2.835913 3 6 0 -2.213956 -1.700001 -4.238706 4 6 0 -1.002201 -1.700001 -4.941665 5 6 0 0.213199 -1.700001 -4.252764 6 6 0 0.217303 -1.700001 -2.840662 7 6 0 1.447275 -1.700001 -2.120620 8 1 0 -6.863052 -1.700001 -2.457635 9 6 0 -6.903537 -1.700001 -1.375914 10 6 0 -6.911910 -1.700001 1.382692 11 6 0 -8.146015 -1.700001 -0.713356 12 6 0 -5.680333 -1.700001 -0.708299 13 6 0 -5.684503 -1.700001 0.722555 14 6 0 -8.150340 -1.700001 0.712430 15 1 0 -6.878642 -1.700001 2.464721 16 6 0 -9.409116 -1.700001 -1.446231 17 6 0 -11.857984 -1.700001 -2.865938 18 6 0 -9.440690 -1.700001 -2.863997 19 6 0 -10.635072 -1.700001 -0.739702 20 6 0 -11.841517 -1.700001 -1.484508 21 6 0 -10.623404 -1.700001 -3.576081 22 1 0 -8.512042 -1.700001 -3.415872 23 1 0 -12.788171 -1.700001 -0.964070 24 6 0 -10.639634 -1.700001 0.722172 25 6 0 -10.647155 -1.700001 3.558416 26 6 0 -11.850959 -1.700001 1.458963 27 6 0 -9.418370 -1.700001 1.436867 28 6 0 -9.459626 -1.700001 2.854438 29 6 0 -11.876857 -1.700001 2.840232 30 1 0 -12.794020 -1.700001 0.932137 31 1 0 -8.534434 -1.700001 3.412182 32 6 0 -4.467137 -1.700001 -1.449183 33 6 0 -3.444358 -1.700001 -2.107839 34 6 0 -4.474156 -1.700001 1.467957 35 6 0 -3.447273 -1.700001 2.120620 36 6 0 -2.217301 -1.700001 2.840662 37 6 0 0.213959 -1.700001 4.238706 38 6 0 -2.213197 -1.700001 4.252764 39 6 0 -1.004397 -1.700001 2.140381 40 6 0 0.218739 -1.700001 2.835913 41 6 0 -0.997797 -1.700001 4.941665 42 1 0 -3.160226 -1.700001 4.777153 43 1 0 -1.007840 -1.700001 1.058210 44 1 0 1.143670 -1.700001 4.796620 45 1 0 -0.992158 -1.700001 -1.058210 46 1 0 -3.143668 -1.700001 -4.796620 47 1 0 1.160228 -1.700001 -4.777153 48 6 0 2.474158 -1.700001 -1.467957 49 6 0 1.444360 -1.700001 2.107839 50 6 0 2.467139 -1.700001 1.449183 51 6 0 3.684505 -1.700001 -0.722555 52 6 0 6.146017 -1.700001 0.713356 53 6 0 3.680335 -1.700001 0.708299 54 6 0 4.911912 -1.700001 -1.382692 55 6 0 6.150342 -1.700001 -0.712430 56 6 0 4.903539 -1.700001 1.375914 57 1 0 4.878644 -1.700001 -2.464721 58 1 0 4.863054 -1.700001 2.457635 59 6 0 7.418372 -1.700001 -1.436867 60 6 0 9.876859 -1.700001 -2.840232 61 6 0 8.639636 -1.700001 -0.722172 62 6 0 7.459628 -1.700001 -2.854438 63 6 0 8.647157 -1.700001 -3.558416 64 6 0 9.850961 -1.700001 -1.458963 65 1 0 6.534436 -1.700001 -3.412182 66 1 0 10.794022 -1.700001 -0.932137 67 6 0 7.409118 -1.700001 1.446231 68 6 0 9.857986 -1.700001 2.865938 69 6 0 7.440692 -1.700001 2.863997 70 6 0 8.635074 -1.700001 0.739702 71 6 0 9.841520 -1.700001 1.484508 72 6 0 8.623406 -1.700001 3.576081 73 1 0 6.512045 -1.700001 3.415872 74 1 0 10.788173 -1.700001 0.964070 75 8 0 10.999702 -1.700001 -3.608075 76 8 0 8.762477 -1.700001 -4.914495 77 6 0 7.572629 -1.700001 -5.699815 78 1 0 6.969599 -0.811189 -5.463404 79 1 0 6.969599 -2.588813 -5.463404 80 6 0 7.990966 -1.700001 -7.160036 81 1 0 8.589349 -2.587288 -7.388716 82 1 0 8.589349 -0.812714 -7.388716 83 1 0 7.105936 -1.700001 -7.805564 84 6 0 12.269754 -1.700001 -2.960950 85 1 0 12.361217 -2.588861 -2.319635 86 1 0 12.361217 -0.811141 -2.319635 87 6 0 13.334224 -1.700001 -4.044410 88 1 0 14.331951 -1.700001 -3.592147 89 1 0 13.238538 -0.812744 -4.677817 90 1 0 13.238538 -2.587258 -4.677817 91 8 0 8.730151 -1.700001 4.932243 92 8 0 10.975809 -1.700001 3.641150 93 6 0 7.534624 -1.700001 5.710256 94 1 0 6.933388 -2.588785 5.469795 95 1 0 6.933388 -0.811217 5.469795 96 6 0 12.250682 -1.700001 3.003822 97 1 0 12.347363 -0.811096 2.363316 98 1 0 12.347363 -2.588906 2.363316 99 6 0 13.306503 -1.700001 4.095801 100 1 0 14.307852 -1.700001 3.651607 101 1 0 13.205581 -2.587237 4.728395 102 1 0 13.205581 -0.812765 4.728395 103 6 0 7.943185 -1.700001 7.173110 104 1 0 8.539889 -2.587363 7.405960 105 1 0 7.053522 -1.700001 7.812119 106 1 0 8.539889 -0.812639 7.405960 107 8 0 -10.730149 -1.700001 -4.932243 108 8 0 -12.975807 -1.700001 -3.641150 109 8 0 -10.762475 -1.700001 4.914495 110 8 0 -12.999700 -1.700001 3.608074 111 6 0 -14.269752 -1.700001 2.960950 112 1 0 -14.361215 -2.588861 2.319635 113 1 0 -14.361215 -0.811141 2.319635 114 6 0 -9.572626 -1.700001 5.699815 115 1 0 -8.969597 -2.588813 5.463404 116 1 0 -8.969597 -0.811189 5.463404 117 6 0 -15.334222 -1.700001 4.044410 118 1 0 -15.238535 -2.587258 4.677817 119 1 0 -16.331949 -1.700001 3.592147 120 1 0 -15.238535 -0.812744 4.677817 121 6 0 -9.990964 -1.700001 7.160036 122 1 0 -9.105934 -1.700001 7.805564 123 1 0 -10.589347 -2.587288 7.388716 124 1 0 -10.589347 -0.812714 7.388716 125 6 0 -14.250680 -1.700001 -3.003822 126 1 0 -14.347361 -0.811096 -2.363316 127 1 0 -14.347361 -2.588906 -2.363316 128 6 0 -15.306501 -1.700001 -4.095801 129 1 0 -15.205578 -0.812765 -4.728395 130 1 0 -16.307849 -1.700001 -3.651607 131 1 0 -15.205578 -2.587237 -4.728395 132 6 0 -9.534622 -1.700001 -5.710256 133 1 0 -8.933386 -2.588785 -5.469795 134 1 0 -8.933386 -0.811217 -5.469795 135 6 0 -9.943183 -1.700001 -7.173110 136 1 0 -9.053520 -1.700001 -7.812119 137 1 0 -10.539887 -0.812639 -7.405960 138 1 0 -10.539887 -2.587363 -7.405960 139 8 0 -1.117387 -1.700001 -6.301507 140 8 0 -0.882611 -1.700001 6.301507 141 6 0 -2.069671 -1.700001 7.093780 142 1 0 -2.673592 -2.588743 6.860877 143 1 0 -2.673592 -0.811259 6.860877 144 6 0 -1.644743 -1.700001 8.551979 145 1 0 -1.045815 -2.587565 8.778670 146 1 0 -2.526781 -1.700001 9.201459 147 1 0 -1.045815 -0.812437 8.778670 148 6 0 0.069673 -1.700001 -7.093780 149 1 0 0.673594 -0.811259 -6.860877 150 1 0 0.673594 -2.588743 -6.860877 151 6 0 -0.355255 -1.700001 -8.551979 152 1 0 0.526783 -1.700001 -9.201459 153 1 0 -0.954183 -0.812437 -8.778670 154 1 0 -0.954183 -2.587565 -8.778670 155 6 0 1.004397 1.700001 -2.140381 156 6 0 -0.218739 1.700001 -2.835913 157 6 0 -0.213959 1.700001 -4.238706 158 6 0 0.997797 1.700001 -4.941665 159 6 0 2.213197 1.700001 -4.252764 160 6 0 2.217301 1.700001 -2.840662 161 6 0 3.447273 1.700001 -2.120620 162 1 0 -4.863054 1.700001 -2.457635 163 6 0 -4.903539 1.700001 -1.375914 164 6 0 -4.911912 1.700001 1.382692 165 6 0 -6.146017 1.700001 -0.713356 166 6 0 -3.680335 1.700001 -0.708299 167 6 0 -3.684505 1.700001 0.722555 168 6 0 -6.150342 1.700001 0.712430 169 1 0 -4.878644 1.700001 2.464721 170 6 0 -7.409118 1.700001 -1.446231 171 6 0 -9.857986 1.700001 -2.865938 172 6 0 -7.440692 1.700001 -2.863997 173 6 0 -8.635074 1.700001 -0.739702 174 6 0 -9.841520 1.700001 -1.484508 175 6 0 -8.623406 1.700001 -3.576081 176 1 0 -6.512045 1.700001 -3.415872 177 1 0 -10.788173 1.700001 -0.964070 178 6 0 -8.639636 1.700001 0.722172 179 6 0 -8.647157 1.700001 3.558416 180 6 0 -9.850961 1.700001 1.458963 181 6 0 -7.418372 1.700001 1.436867 182 6 0 -7.459628 1.700001 2.854438 183 6 0 -9.876859 1.700001 2.840232 184 1 0 -10.794022 1.700001 0.932137 185 1 0 -6.534436 1.700001 3.412182 186 6 0 -2.467139 1.700001 -1.449183 187 6 0 -1.444360 1.700001 -2.107839 188 6 0 -2.474158 1.700001 1.467957 189 6 0 -1.447275 1.700001 2.120620 190 6 0 -0.217303 1.700001 2.840662 191 6 0 2.213956 1.700001 4.238706 192 6 0 -0.213199 1.700001 4.252764 193 6 0 0.995601 1.700001 2.140381 194 6 0 2.218737 1.700001 2.835913 195 6 0 1.002201 1.700001 4.941665 196 1 0 -1.160228 1.700001 4.777153 197 1 0 0.992158 1.700001 1.058210 198 1 0 3.143668 1.700001 4.796620 199 1 0 1.007840 1.700001 -1.058210 200 1 0 -1.143670 1.700001 -4.796620 201 1 0 3.160226 1.700001 -4.777153 202 6 0 4.474156 1.700001 -1.467957 203 6 0 3.444358 1.700001 2.107839 204 6 0 4.467137 1.700001 1.449183 205 6 0 5.684503 1.700001 -0.722555 206 6 0 8.146015 1.700001 0.713356 207 6 0 5.680333 1.700001 0.708299 208 6 0 6.911910 1.700001 -1.382692 209 6 0 8.150340 1.700001 -0.712430 210 6 0 6.903537 1.700001 1.375914 211 1 0 6.878642 1.700001 -2.464721 212 1 0 6.863052 1.700001 2.457635 213 6 0 9.418370 1.700001 -1.436867 214 6 0 11.876857 1.700001 -2.840232 215 6 0 10.639634 1.700001 -0.722172 216 6 0 9.459626 1.700001 -2.854438 217 6 0 10.647155 1.700001 -3.558416 218 6 0 11.850959 1.700001 -1.458963 219 1 0 8.534434 1.700001 -3.412182 220 1 0 12.794020 1.700001 -0.932137 221 6 0 9.409116 1.700001 1.446231 222 6 0 11.857984 1.700001 2.865938 223 6 0 9.440690 1.700001 2.863997 224 6 0 10.635072 1.700001 0.739702 225 6 0 11.841517 1.700001 1.484508 226 6 0 10.623404 1.700001 3.576081 227 1 0 8.512042 1.700001 3.415872 228 1 0 12.788171 1.700001 0.964070 229 8 0 12.999700 1.700001 -3.608074 230 8 0 10.762475 1.700001 -4.914495 231 6 0 9.572626 1.700001 -5.699815 232 1 0 8.969597 2.588813 -5.463404 233 1 0 8.969597 0.811189 -5.463404 234 6 0 9.990964 1.700001 -7.160036 235 1 0 10.589347 0.812714 -7.388716 236 1 0 10.589347 2.587288 -7.388716 237 1 0 9.105934 1.700001 -7.805564 238 6 0 14.269752 1.700001 -2.960950 239 1 0 14.361215 0.811141 -2.319635 240 1 0 14.361215 2.588861 -2.319635 241 6 0 15.334222 1.700001 -4.044410 242 1 0 16.331949 1.700001 -3.592147 243 1 0 15.238535 2.587258 -4.677817 244 1 0 15.238535 0.812744 -4.677817 245 8 0 10.730149 1.700001 4.932243 246 8 0 12.975807 1.700001 3.641150 247 6 0 9.534622 1.700001 5.710256 248 1 0 8.933386 0.811217 5.469795 249 1 0 8.933386 2.588785 5.469795 250 6 0 14.250680 1.700001 3.003822 251 1 0 14.347361 2.588906 2.363316 252 1 0 14.347361 0.811096 2.363316 253 6 0 15.306501 1.700001 4.095801 254 1 0 16.307849 1.700001 3.651607 255 1 0 15.205578 0.812765 4.728395 256 1 0 15.205578 2.587237 4.728395 257 6 0 9.943183 1.700001 7.173110 258 1 0 10.539887 0.812639 7.405960 259 1 0 9.053520 1.700001 7.812119 260 1 0 10.539887 2.587363 7.405960 261 8 0 -8.730151 1.700001 -4.932243 262 8 0 -10.975809 1.700001 -3.641150 263 8 0 -8.762477 1.700001 4.914495 264 8 0 -10.999702 1.700001 3.608075 265 6 0 -12.269754 1.700001 2.960950 266 1 0 -12.361217 0.811141 2.319635 267 1 0 -12.361217 2.588861 2.319635 268 6 0 -7.572629 1.700001 5.699815 269 1 0 -6.969599 0.811189 5.463404 270 1 0 -6.969599 2.588813 5.463404 271 6 0 -13.334224 1.700001 4.044410 272 1 0 -13.238538 0.812744 4.677817 273 1 0 -14.331951 1.700001 3.592147 274 1 0 -13.238538 2.587258 4.677817 275 6 0 -7.990966 1.700001 7.160036 276 1 0 -7.105936 1.700001 7.805564 277 1 0 -8.589349 0.812714 7.388716 278 1 0 -8.589349 2.587288 7.388716 279 6 0 -12.250682 1.700001 -3.003822 280 1 0 -12.347363 2.588906 -2.363316 281 1 0 -12.347363 0.811096 -2.363316 282 6 0 -13.306503 1.700001 -4.095801 283 1 0 -13.205581 2.587237 -4.728395 284 1 0 -14.307852 1.700001 -3.651607 285 1 0 -13.205581 0.812765 -4.728395 286 6 0 -7.534624 1.700001 -5.710256 287 1 0 -6.933388 0.811217 -5.469795 288 1 0 -6.933388 2.588785 -5.469795 289 6 0 -7.943185 1.700001 -7.173110 290 1 0 -7.053522 1.700001 -7.812119 291 1 0 -8.539889 2.587363 -7.405960 292 1 0 -8.539889 0.812639 -7.405960 293 8 0 0.882611 1.700001 -6.301507 294 8 0 1.117387 1.700001 6.301507 295 6 0 -0.069673 1.700001 7.093780 296 1 0 -0.673594 0.811259 6.860877 297 1 0 -0.673594 2.588743 6.860877 298 6 0 0.355255 1.700001 8.551979 299 1 0 0.954183 0.812437 8.778670 300 1 0 -0.526783 1.700001 9.201459 301 1 0 0.954183 2.587565 8.778670 302 6 0 2.069671 1.700001 -7.093780 303 1 0 2.673592 2.588743 -6.860877 304 1 0 2.673592 0.811259 -6.860877 305 6 0 1.644743 1.700001 -8.551979 306 1 0 2.526781 1.700001 -9.201459 307 1 0 1.045815 2.587565 -8.778670 308 1 0 1.045815 0.812437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.4 long axis 2.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245602 -1.700001 -2.140381 2 6 0 -2.468738 -1.700001 -2.835913 3 6 0 -2.463957 -1.700001 -4.238706 4 6 0 -1.252202 -1.700001 -4.941665 5 6 0 -0.036802 -1.700001 -4.252764 6 6 0 -0.032697 -1.700001 -2.840662 7 6 0 1.197275 -1.700001 -2.120620 8 1 0 -7.113053 -1.700001 -2.457635 9 6 0 -7.153537 -1.700001 -1.375914 10 6 0 -7.161911 -1.700001 1.382692 11 6 0 -8.396016 -1.700001 -0.713356 12 6 0 -5.930333 -1.700001 -0.708299 13 6 0 -5.934503 -1.700001 0.722555 14 6 0 -8.400340 -1.700001 0.712430 15 1 0 -7.128642 -1.700001 2.464721 16 6 0 -9.659117 -1.700001 -1.446231 17 6 0 -12.107984 -1.700001 -2.865938 18 6 0 -9.690690 -1.700001 -2.863997 19 6 0 -10.885072 -1.700001 -0.739702 20 6 0 -12.091518 -1.700001 -1.484508 21 6 0 -10.873404 -1.700001 -3.576081 22 1 0 -8.762043 -1.700001 -3.415872 23 1 0 -13.038172 -1.700001 -0.964070 24 6 0 -10.889635 -1.700001 0.722172 25 6 0 -10.897155 -1.700001 3.558416 26 6 0 -12.100960 -1.700001 1.458963 27 6 0 -9.668371 -1.700001 1.436867 28 6 0 -9.709627 -1.700001 2.854438 29 6 0 -12.126857 -1.700001 2.840232 30 1 0 -13.044021 -1.700001 0.932137 31 1 0 -8.784435 -1.700001 3.412182 32 6 0 -4.717138 -1.700001 -1.449183 33 6 0 -3.694358 -1.700001 -2.107839 34 6 0 -4.724157 -1.700001 1.467957 35 6 0 -3.697274 -1.700001 2.120620 36 6 0 -2.467302 -1.700001 2.840662 37 6 0 -0.036042 -1.700001 4.238706 38 6 0 -2.463197 -1.700001 4.252764 39 6 0 -1.254397 -1.700001 2.140381 40 6 0 -0.031261 -1.700001 2.835913 41 6 0 -1.247797 -1.700001 4.941665 42 1 0 -3.410226 -1.700001 4.777153 43 1 0 -1.257841 -1.700001 1.058210 44 1 0 0.893670 -1.700001 4.796620 45 1 0 -1.242158 -1.700001 -1.058210 46 1 0 -3.393669 -1.700001 -4.796620 47 1 0 0.910227 -1.700001 -4.777153 48 6 0 2.224158 -1.700001 -1.467957 49 6 0 1.194359 -1.700001 2.107839 50 6 0 2.217139 -1.700001 1.449183 51 6 0 3.434504 -1.700001 -0.722555 52 6 0 5.896017 -1.700001 0.713356 53 6 0 3.430334 -1.700001 0.708299 54 6 0 4.661912 -1.700001 -1.382692 55 6 0 5.900341 -1.700001 -0.712430 56 6 0 4.653538 -1.700001 1.375914 57 1 0 4.628643 -1.700001 -2.464721 58 1 0 4.613054 -1.700001 2.457635 59 6 0 7.168372 -1.700001 -1.436867 60 6 0 9.626858 -1.700001 -2.840232 61 6 0 8.389636 -1.700001 -0.722172 62 6 0 7.209627 -1.700001 -2.854438 63 6 0 8.397156 -1.700001 -3.558416 64 6 0 9.600961 -1.700001 -1.458963 65 1 0 6.284436 -1.700001 -3.412182 66 1 0 10.544022 -1.700001 -0.932137 67 6 0 7.159118 -1.700001 1.446231 68 6 0 9.607985 -1.700001 2.865938 69 6 0 7.190691 -1.700001 2.863997 70 6 0 8.385073 -1.700001 0.739702 71 6 0 9.591519 -1.700001 1.484508 72 6 0 8.373405 -1.700001 3.576081 73 1 0 6.262044 -1.700001 3.415872 74 1 0 10.538173 -1.700001 0.964070 75 8 0 10.749701 -1.700001 -3.608075 76 8 0 8.512476 -1.700001 -4.914495 77 6 0 7.322628 -1.700001 -5.699815 78 1 0 6.719598 -0.811189 -5.463404 79 1 0 6.719598 -2.588813 -5.463404 80 6 0 7.740966 -1.700001 -7.160036 81 1 0 8.339348 -2.587288 -7.388716 82 1 0 8.339348 -0.812714 -7.388716 83 1 0 6.855935 -1.700001 -7.805564 84 6 0 12.019753 -1.700001 -2.960950 85 1 0 12.111216 -2.588861 -2.319635 86 1 0 12.111216 -0.811141 -2.319635 87 6 0 13.084223 -1.700001 -4.044410 88 1 0 14.081950 -1.700001 -3.592147 89 1 0 12.988537 -0.812744 -4.677817 90 1 0 12.988537 -2.587258 -4.677817 91 8 0 8.480150 -1.700001 4.932243 92 8 0 10.725809 -1.700001 3.641150 93 6 0 7.284623 -1.700001 5.710256 94 1 0 6.683388 -2.588785 5.469795 95 1 0 6.683388 -0.811217 5.469795 96 6 0 12.000682 -1.700001 3.003822 97 1 0 12.097363 -0.811096 2.363316 98 1 0 12.097363 -2.588906 2.363316 99 6 0 13.056503 -1.700001 4.095801 100 1 0 14.057851 -1.700001 3.651607 101 1 0 12.955580 -2.587237 4.728395 102 1 0 12.955580 -0.812765 4.728395 103 6 0 7.693185 -1.700001 7.173110 104 1 0 8.289888 -2.587363 7.405960 105 1 0 6.803522 -1.700001 7.812119 106 1 0 8.289888 -0.812639 7.405960 107 8 0 -10.980150 -1.700001 -4.932243 108 8 0 -13.225808 -1.700001 -3.641150 109 8 0 -11.012475 -1.700001 4.914495 110 8 0 -13.249700 -1.700001 3.608074 111 6 0 -14.519752 -1.700001 2.960950 112 1 0 -14.611215 -2.588861 2.319635 113 1 0 -14.611215 -0.811141 2.319635 114 6 0 -9.822627 -1.700001 5.699815 115 1 0 -9.219597 -2.588813 5.463404 116 1 0 -9.219597 -0.811189 5.463404 117 6 0 -15.584222 -1.700001 4.044410 118 1 0 -15.488536 -2.587258 4.677817 119 1 0 -16.581949 -1.700001 3.592147 120 1 0 -15.488536 -0.812744 4.677817 121 6 0 -10.240965 -1.700001 7.160036 122 1 0 -9.355934 -1.700001 7.805564 123 1 0 -10.839348 -2.587288 7.388716 124 1 0 -10.839348 -0.812714 7.388716 125 6 0 -14.500681 -1.700001 -3.003822 126 1 0 -14.597362 -0.811096 -2.363316 127 1 0 -14.597362 -2.588906 -2.363316 128 6 0 -15.556502 -1.700001 -4.095801 129 1 0 -15.455579 -0.812765 -4.728395 130 1 0 -16.557850 -1.700001 -3.651607 131 1 0 -15.455579 -2.587237 -4.728395 132 6 0 -9.784622 -1.700001 -5.710256 133 1 0 -9.183387 -2.588785 -5.469795 134 1 0 -9.183387 -0.811217 -5.469795 135 6 0 -10.193184 -1.700001 -7.173110 136 1 0 -9.303521 -1.700001 -7.812119 137 1 0 -10.789887 -0.812639 -7.405960 138 1 0 -10.789887 -2.587363 -7.405960 139 8 0 -1.367388 -1.700001 -6.301507 140 8 0 -1.132611 -1.700001 6.301507 141 6 0 -2.319672 -1.700001 7.093780 142 1 0 -2.923593 -2.588743 6.860877 143 1 0 -2.923593 -0.811259 6.860877 144 6 0 -1.894743 -1.700001 8.551979 145 1 0 -1.295815 -2.587565 8.778670 146 1 0 -2.776782 -1.700001 9.201459 147 1 0 -1.295815 -0.812437 8.778670 148 6 0 -0.180327 -1.700001 -7.093780 149 1 0 0.423594 -0.811259 -6.860877 150 1 0 0.423594 -2.588743 -6.860877 151 6 0 -0.605256 -1.700001 -8.551979 152 1 0 0.276782 -1.700001 -9.201459 153 1 0 -1.204184 -0.812437 -8.778670 154 1 0 -1.204184 -2.587565 -8.778670 155 6 0 1.254397 1.700001 -2.140381 156 6 0 0.031261 1.700001 -2.835913 157 6 0 0.036042 1.700001 -4.238706 158 6 0 1.247797 1.700001 -4.941665 159 6 0 2.463197 1.700001 -4.252764 160 6 0 2.467302 1.700001 -2.840662 161 6 0 3.697274 1.700001 -2.120620 162 1 0 -4.613054 1.700001 -2.457635 163 6 0 -4.653538 1.700001 -1.375914 164 6 0 -4.661912 1.700001 1.382692 165 6 0 -5.896017 1.700001 -0.713356 166 6 0 -3.430334 1.700001 -0.708299 167 6 0 -3.434504 1.700001 0.722555 168 6 0 -5.900341 1.700001 0.712430 169 1 0 -4.628643 1.700001 2.464721 170 6 0 -7.159118 1.700001 -1.446231 171 6 0 -9.607985 1.700001 -2.865938 172 6 0 -7.190691 1.700001 -2.863997 173 6 0 -8.385073 1.700001 -0.739702 174 6 0 -9.591519 1.700001 -1.484508 175 6 0 -8.373405 1.700001 -3.576081 176 1 0 -6.262044 1.700001 -3.415872 177 1 0 -10.538173 1.700001 -0.964070 178 6 0 -8.389636 1.700001 0.722172 179 6 0 -8.397156 1.700001 3.558416 180 6 0 -9.600961 1.700001 1.458963 181 6 0 -7.168372 1.700001 1.436867 182 6 0 -7.209627 1.700001 2.854438 183 6 0 -9.626858 1.700001 2.840232 184 1 0 -10.544022 1.700001 0.932137 185 1 0 -6.284436 1.700001 3.412182 186 6 0 -2.217139 1.700001 -1.449183 187 6 0 -1.194359 1.700001 -2.107839 188 6 0 -2.224158 1.700001 1.467957 189 6 0 -1.197275 1.700001 2.120620 190 6 0 0.032697 1.700001 2.840662 191 6 0 2.463957 1.700001 4.238706 192 6 0 0.036802 1.700001 4.252764 193 6 0 1.245602 1.700001 2.140381 194 6 0 2.468738 1.700001 2.835913 195 6 0 1.252202 1.700001 4.941665 196 1 0 -0.910227 1.700001 4.777153 197 1 0 1.242158 1.700001 1.058210 198 1 0 3.393669 1.700001 4.796620 199 1 0 1.257841 1.700001 -1.058210 200 1 0 -0.893670 1.700001 -4.796620 201 1 0 3.410226 1.700001 -4.777153 202 6 0 4.724157 1.700001 -1.467957 203 6 0 3.694358 1.700001 2.107839 204 6 0 4.717138 1.700001 1.449183 205 6 0 5.934503 1.700001 -0.722555 206 6 0 8.396016 1.700001 0.713356 207 6 0 5.930333 1.700001 0.708299 208 6 0 7.161911 1.700001 -1.382692 209 6 0 8.400340 1.700001 -0.712430 210 6 0 7.153537 1.700001 1.375914 211 1 0 7.128642 1.700001 -2.464721 212 1 0 7.113053 1.700001 2.457635 213 6 0 9.668371 1.700001 -1.436867 214 6 0 12.126857 1.700001 -2.840232 215 6 0 10.889635 1.700001 -0.722172 216 6 0 9.709627 1.700001 -2.854438 217 6 0 10.897155 1.700001 -3.558416 218 6 0 12.100960 1.700001 -1.458963 219 1 0 8.784435 1.700001 -3.412182 220 1 0 13.044021 1.700001 -0.932137 221 6 0 9.659117 1.700001 1.446231 222 6 0 12.107984 1.700001 2.865938 223 6 0 9.690690 1.700001 2.863997 224 6 0 10.885072 1.700001 0.739702 225 6 0 12.091518 1.700001 1.484508 226 6 0 10.873404 1.700001 3.576081 227 1 0 8.762043 1.700001 3.415872 228 1 0 13.038172 1.700001 0.964070 229 8 0 13.249700 1.700001 -3.608074 230 8 0 11.012475 1.700001 -4.914495 231 6 0 9.822627 1.700001 -5.699815 232 1 0 9.219597 2.588813 -5.463404 233 1 0 9.219597 0.811189 -5.463404 234 6 0 10.240965 1.700001 -7.160036 235 1 0 10.839348 0.812714 -7.388716 236 1 0 10.839348 2.587288 -7.388716 237 1 0 9.355934 1.700001 -7.805564 238 6 0 14.519752 1.700001 -2.960950 239 1 0 14.611215 0.811141 -2.319635 240 1 0 14.611215 2.588861 -2.319635 241 6 0 15.584222 1.700001 -4.044410 242 1 0 16.581949 1.700001 -3.592147 243 1 0 15.488536 2.587258 -4.677817 244 1 0 15.488536 0.812744 -4.677817 245 8 0 10.980150 1.700001 4.932243 246 8 0 13.225808 1.700001 3.641150 247 6 0 9.784622 1.700001 5.710256 248 1 0 9.183387 0.811217 5.469795 249 1 0 9.183387 2.588785 5.469795 250 6 0 14.500681 1.700001 3.003822 251 1 0 14.597362 2.588906 2.363316 252 1 0 14.597362 0.811096 2.363316 253 6 0 15.556502 1.700001 4.095801 254 1 0 16.557850 1.700001 3.651607 255 1 0 15.455579 0.812765 4.728395 256 1 0 15.455579 2.587237 4.728395 257 6 0 10.193184 1.700001 7.173110 258 1 0 10.789887 0.812639 7.405960 259 1 0 9.303521 1.700001 7.812119 260 1 0 10.789887 2.587363 7.405960 261 8 0 -8.480150 1.700001 -4.932243 262 8 0 -10.725809 1.700001 -3.641150 263 8 0 -8.512476 1.700001 4.914495 264 8 0 -10.749701 1.700001 3.608075 265 6 0 -12.019753 1.700001 2.960950 266 1 0 -12.111216 0.811141 2.319635 267 1 0 -12.111216 2.588861 2.319635 268 6 0 -7.322628 1.700001 5.699815 269 1 0 -6.719598 0.811189 5.463404 270 1 0 -6.719598 2.588813 5.463404 271 6 0 -13.084223 1.700001 4.044410 272 1 0 -12.988537 0.812744 4.677817 273 1 0 -14.081950 1.700001 3.592147 274 1 0 -12.988537 2.587258 4.677817 275 6 0 -7.740966 1.700001 7.160036 276 1 0 -6.855935 1.700001 7.805564 277 1 0 -8.339348 0.812714 7.388716 278 1 0 -8.339348 2.587288 7.388716 279 6 0 -12.000682 1.700001 -3.003822 280 1 0 -12.097363 2.588906 -2.363316 281 1 0 -12.097363 0.811096 -2.363316 282 6 0 -13.056503 1.700001 -4.095801 283 1 0 -12.955580 2.587237 -4.728395 284 1 0 -14.057851 1.700001 -3.651607 285 1 0 -12.955580 0.812765 -4.728395 286 6 0 -7.284623 1.700001 -5.710256 287 1 0 -6.683388 0.811217 -5.469795 288 1 0 -6.683388 2.588785 -5.469795 289 6 0 -7.693185 1.700001 -7.173110 290 1 0 -6.803522 1.700001 -7.812119 291 1 0 -8.289888 2.587363 -7.405960 292 1 0 -8.289888 0.812639 -7.405960 293 8 0 1.132611 1.700001 -6.301507 294 8 0 1.367388 1.700001 6.301507 295 6 0 0.180327 1.700001 7.093780 296 1 0 -0.423594 0.811259 6.860877 297 1 0 -0.423594 2.588743 6.860877 298 6 0 0.605256 1.700001 8.551979 299 1 0 1.204184 0.812437 8.778670 300 1 0 -0.276782 1.700001 9.201459 301 1 0 1.204184 2.587565 8.778670 302 6 0 2.319672 1.700001 -7.093780 303 1 0 2.923593 2.588743 -6.860877 304 1 0 2.923593 0.811259 -6.860877 305 6 0 1.894743 1.700001 -8.551979 306 1 0 2.776782 1.700001 -9.201459 307 1 0 1.295815 2.587565 -8.778670 308 1 0 1.295815 0.812437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.4 long axis 3.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495604 -1.699999 -2.140381 2 6 0 -2.718739 -1.699999 -2.835913 3 6 0 -2.713959 -1.699999 -4.238706 4 6 0 -1.502204 -1.699999 -4.941665 5 6 0 -0.286804 -1.699999 -4.252764 6 6 0 -0.282699 -1.699999 -2.840662 7 6 0 0.947273 -1.699999 -2.120620 8 1 0 -7.363054 -1.699999 -2.457635 9 6 0 -7.403539 -1.699999 -1.375914 10 6 0 -7.411912 -1.699999 1.382692 11 6 0 -8.646018 -1.699999 -0.713356 12 6 0 -6.180335 -1.699999 -0.708299 13 6 0 -6.184505 -1.699999 0.722555 14 6 0 -8.650342 -1.699999 0.712430 15 1 0 -7.378644 -1.699999 2.464721 16 6 0 -9.909118 -1.699999 -1.446231 17 6 0 -12.357986 -1.699999 -2.865938 18 6 0 -9.940692 -1.699999 -2.863997 19 6 0 -11.135074 -1.699999 -0.739702 20 6 0 -12.341520 -1.699999 -1.484508 21 6 0 -11.123406 -1.699999 -3.576081 22 1 0 -9.012045 -1.699999 -3.415872 23 1 0 -13.288174 -1.699999 -0.964070 24 6 0 -11.139636 -1.699999 0.722172 25 6 0 -11.147157 -1.699999 3.558416 26 6 0 -12.350962 -1.699999 1.458963 27 6 0 -9.918373 -1.699999 1.436867 28 6 0 -9.959628 -1.699999 2.854438 29 6 0 -12.376859 -1.699999 2.840232 30 1 0 -13.294023 -1.699999 0.932137 31 1 0 -9.034437 -1.699999 3.412182 32 6 0 -4.967140 -1.699999 -1.449183 33 6 0 -3.944360 -1.699999 -2.107839 34 6 0 -4.974159 -1.699999 1.467957 35 6 0 -3.947276 -1.699999 2.120620 36 6 0 -2.717304 -1.699999 2.840662 37 6 0 -0.286044 -1.699999 4.238706 38 6 0 -2.713199 -1.699999 4.252764 39 6 0 -1.504399 -1.699999 2.140381 40 6 0 -0.281263 -1.699999 2.835913 41 6 0 -1.497799 -1.699999 4.941665 42 1 0 -3.660228 -1.699999 4.777153 43 1 0 -1.507843 -1.699999 1.058210 44 1 0 0.643668 -1.699999 4.796620 45 1 0 -1.492160 -1.699999 -1.058210 46 1 0 -3.643671 -1.699999 -4.796620 47 1 0 0.660225 -1.699999 -4.777153 48 6 0 1.974156 -1.699999 -1.467957 49 6 0 0.944357 -1.699999 2.107839 50 6 0 1.967137 -1.699999 1.449183 51 6 0 3.184502 -1.699999 -0.722555 52 6 0 5.646015 -1.699999 0.713356 53 6 0 3.180332 -1.699999 0.708299 54 6 0 4.411910 -1.699999 -1.382692 55 6 0 5.650339 -1.699999 -0.712430 56 6 0 4.403536 -1.699999 1.375914 57 1 0 4.378641 -1.699999 -2.464721 58 1 0 4.363052 -1.699999 2.457635 59 6 0 6.918370 -1.699999 -1.436867 60 6 0 9.376856 -1.699999 -2.840232 61 6 0 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1.699999 -3.003822 280 1 0 -11.847361 2.588904 -2.363316 281 1 0 -11.847361 0.811094 -2.363316 282 6 0 -12.806501 1.699999 -4.095801 283 1 0 -12.705578 2.587235 -4.728395 284 1 0 -13.807849 1.699999 -3.651607 285 1 0 -12.705578 0.812763 -4.728395 286 6 0 -7.034622 1.699999 -5.710256 287 1 0 -6.433386 0.811215 -5.469795 288 1 0 -6.433386 2.588783 -5.469795 289 6 0 -7.443183 1.699999 -7.173110 290 1 0 -6.553520 1.699999 -7.812119 291 1 0 -8.039886 2.587361 -7.405960 292 1 0 -8.039886 0.812637 -7.405960 293 8 0 1.382613 1.699999 -6.301507 294 8 0 1.617389 1.699999 6.301507 295 6 0 0.430329 1.699999 7.093780 296 1 0 -0.173592 0.811257 6.860877 297 1 0 -0.173592 2.588741 6.860877 298 6 0 0.855258 1.699999 8.551979 299 1 0 1.454186 0.812435 8.778670 300 1 0 -0.026781 1.699999 9.201459 301 1 0 1.454186 2.587563 8.778670 302 6 0 2.569674 1.699999 -7.093780 303 1 0 3.173595 2.588741 -6.860877 304 1 0 3.173595 0.811257 -6.860877 305 6 0 2.144745 1.699999 -8.551979 306 1 0 3.026783 1.699999 -9.201459 307 1 0 1.545817 2.587563 -8.778670 308 1 0 1.545817 0.812435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.4 long axis 3.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745602 -1.700000 -2.140381 2 6 0 -2.968738 -1.700000 -2.835913 3 6 0 -2.963957 -1.700000 -4.238706 4 6 0 -1.752202 -1.700000 -4.941665 5 6 0 -0.536802 -1.700000 -4.252764 6 6 0 -0.532697 -1.700000 -2.840662 7 6 0 0.697274 -1.700000 -2.120620 8 1 0 -7.613053 -1.700000 -2.457635 9 6 0 -7.653538 -1.700000 -1.375914 10 6 0 -7.661911 -1.700000 1.382692 11 6 0 -8.896016 -1.700000 -0.713356 12 6 0 -6.430333 -1.700000 -0.708299 13 6 0 -6.434504 -1.700000 0.722555 14 6 0 -8.900341 -1.700000 0.712430 15 1 0 -7.628643 -1.700000 2.464721 16 6 0 -10.159117 -1.700000 -1.446231 17 6 0 -12.607984 -1.700000 -2.865938 18 6 0 -10.190691 -1.700000 -2.863997 19 6 0 -11.385072 -1.700000 -0.739702 20 6 0 -12.591518 -1.700000 -1.484508 21 6 0 -11.373405 -1.700000 -3.576081 22 1 0 -9.262043 -1.700000 -3.415872 23 1 0 -13.538172 -1.700000 -0.964070 24 6 0 -11.389635 -1.700000 0.722172 25 6 0 -11.397155 -1.700000 3.558416 26 6 0 -12.600960 -1.700000 1.458963 27 6 0 -10.168371 -1.700000 1.436867 28 6 0 -10.209627 -1.700000 2.854438 29 6 0 -12.626858 -1.700000 2.840232 30 1 0 -13.544021 -1.700000 0.932137 31 1 0 -9.284435 -1.700000 3.412182 32 6 0 -5.217138 -1.700000 -1.449183 33 6 0 -4.194359 -1.700000 -2.107839 34 6 0 -5.224157 -1.700000 1.467957 35 6 0 -4.197274 -1.700000 2.120620 36 6 0 -2.967302 -1.700000 2.840662 37 6 0 -0.536042 -1.700000 4.238706 38 6 0 -2.963198 -1.700000 4.252764 39 6 0 -1.754397 -1.700000 2.140381 40 6 0 -0.531262 -1.700000 2.835913 41 6 0 -1.747797 -1.700000 4.941665 42 1 0 -3.910226 -1.700000 4.777153 43 1 0 -1.757841 -1.700000 1.058210 44 1 0 0.393670 -1.700000 4.796620 45 1 0 -1.742158 -1.700000 -1.058210 46 1 0 -3.893669 -1.700000 -4.796620 47 1 0 0.410227 -1.700000 -4.777153 48 6 0 1.724158 -1.700000 -1.467957 49 6 0 0.694359 -1.700000 2.107839 50 6 0 1.717139 -1.700000 1.449183 51 6 0 2.934504 -1.700000 -0.722555 52 6 0 5.396017 -1.700000 0.713356 53 6 0 2.930334 -1.700000 0.708299 54 6 0 4.161911 -1.700000 -1.382692 55 6 0 5.400341 -1.700000 -0.712430 56 6 0 4.153538 -1.700000 1.375914 57 1 0 4.128643 -1.700000 -2.464721 58 1 0 4.113053 -1.700000 2.457635 59 6 0 6.668372 -1.700000 -1.436867 60 6 0 9.126858 -1.700000 -2.840232 61 6 0 7.889635 -1.700000 -0.722172 62 6 0 6.709627 -1.700000 -2.854438 63 6 0 7.897156 -1.700000 -3.558416 64 6 0 9.100960 -1.700000 -1.458963 65 1 0 5.784435 -1.700000 -3.412182 66 1 0 10.044021 -1.700000 -0.932137 67 6 0 6.659117 -1.700000 1.446231 68 6 0 9.107985 -1.700000 2.865938 69 6 0 6.690691 -1.700000 2.863997 70 6 0 7.885073 -1.700000 0.739702 71 6 0 9.091519 -1.700000 1.484508 72 6 0 7.873405 -1.700000 3.576081 73 1 0 5.762044 -1.700000 3.415872 74 1 0 10.038173 -1.700000 0.964070 75 8 0 10.249701 -1.700000 -3.608075 76 8 0 8.012476 -1.700000 -4.914495 77 6 0 6.822628 -1.700000 -5.699815 78 1 0 6.219598 -0.811188 -5.463404 79 1 0 6.219598 -2.588812 -5.463404 80 6 0 7.240966 -1.700000 -7.160036 81 1 0 7.839348 -2.587287 -7.388716 82 1 0 7.839348 -0.812713 -7.388716 83 1 0 6.355935 -1.700000 -7.805564 84 6 0 11.519753 -1.700000 -2.960950 85 1 0 11.611216 -2.588860 -2.319635 86 1 0 11.611216 -0.811140 -2.319635 87 6 0 12.584223 -1.700000 -4.044410 88 1 0 13.581950 -1.700000 -3.592147 89 1 0 12.488537 -0.812743 -4.677817 90 1 0 12.488537 -2.587257 -4.677817 91 8 0 7.980150 -1.700000 4.932243 92 8 0 10.225808 -1.700000 3.641150 93 6 0 6.784623 -1.700000 5.710256 94 1 0 6.183387 -2.588784 5.469795 95 1 0 6.183387 -0.811216 5.469795 96 6 0 11.500682 -1.700000 3.003822 97 1 0 11.597363 -0.811095 2.363316 98 1 0 11.597363 -2.588905 2.363316 99 6 0 12.556503 -1.700000 4.095801 100 1 0 13.557851 -1.700000 3.651607 101 1 0 12.455580 -2.587236 4.728395 102 1 0 12.455580 -0.812764 4.728395 103 6 0 7.193184 -1.700000 7.173110 104 1 0 7.789888 -2.587362 7.405960 105 1 0 6.303521 -1.700000 7.812119 106 1 0 7.789888 -0.812638 7.405960 107 8 0 -11.480150 -1.700000 -4.932243 108 8 0 -13.725808 -1.700000 -3.641150 109 8 0 -11.512475 -1.700000 4.914495 110 8 0 -13.749700 -1.700000 3.608074 111 6 0 -15.019753 -1.700000 2.960950 112 1 0 -15.111215 -2.588860 2.319635 113 1 0 -15.111215 -0.811140 2.319635 114 6 0 -10.322627 -1.700000 5.699815 115 1 0 -9.719597 -2.588812 5.463404 116 1 0 -9.719597 -0.811188 5.463404 117 6 0 -16.084222 -1.700000 4.044410 118 1 0 -15.988536 -2.587257 4.677817 119 1 0 -17.081949 -1.700000 3.592147 120 1 0 -15.988536 -0.812743 4.677817 121 6 0 -10.740965 -1.700000 7.160036 122 1 0 -9.855935 -1.700000 7.805564 123 1 0 -11.339348 -2.587287 7.388716 124 1 0 -11.339348 -0.812713 7.388716 125 6 0 -15.000681 -1.700000 -3.003822 126 1 0 -15.097362 -0.811095 -2.363316 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1.700000 -7.812119 291 1 0 -7.789888 2.587362 -7.405960 292 1 0 -7.789888 0.812638 -7.405960 293 8 0 1.632612 1.700000 -6.301507 294 8 0 1.867388 1.700000 6.301507 295 6 0 0.680327 1.700000 7.093780 296 1 0 0.076406 0.811258 6.860877 297 1 0 0.076406 2.588742 6.860877 298 6 0 1.105256 1.700000 8.551979 299 1 0 1.704184 0.812436 8.778670 300 1 0 0.223218 1.700000 9.201459 301 1 0 1.704184 2.587564 8.778670 302 6 0 2.819672 1.700000 -7.093780 303 1 0 3.423593 2.588742 -6.860877 304 1 0 3.423593 0.811258 -6.860877 305 6 0 2.394744 1.700000 -8.551979 306 1 0 3.276782 1.700000 -9.201459 307 1 0 1.795816 2.587564 -8.778670 308 1 0 1.795816 0.812436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.4 long axis 4.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995604 -1.699998 -2.140381 2 6 0 -3.218739 -1.699998 -2.835913 3 6 0 -3.213959 -1.699998 -4.238706 4 6 0 -2.002204 -1.699998 -4.941665 5 6 0 -0.786804 -1.699998 -4.252764 6 6 0 -0.782699 -1.699998 -2.840662 7 6 0 0.447273 -1.699998 -2.120620 8 1 0 -7.863055 -1.699998 -2.457635 9 6 0 -7.903539 -1.699998 -1.375914 10 6 0 -7.911913 -1.699998 1.382692 11 6 0 -9.146018 -1.699998 -0.713356 12 6 0 -6.680335 -1.699998 -0.708299 13 6 0 -6.684505 -1.699998 0.722555 14 6 0 -9.150342 -1.699998 0.712430 15 1 0 -7.878644 -1.699998 2.464721 16 6 0 -10.409119 -1.699998 -1.446231 17 6 0 -12.857986 -1.699998 -2.865938 18 6 0 -10.440692 -1.699998 -2.863997 19 6 0 -11.635074 -1.699998 -0.739702 20 6 0 -12.841520 -1.699998 -1.484508 21 6 0 -11.623406 -1.699998 -3.576081 22 1 0 -9.512045 -1.699998 -3.415872 23 1 0 -13.788174 -1.699998 -0.964070 24 6 0 -11.639637 -1.699998 0.722172 25 6 0 -11.647157 -1.699998 3.558416 26 6 0 -12.850962 -1.699998 1.458963 27 6 0 -10.418373 -1.699998 1.436867 28 6 0 -10.459628 -1.699998 2.854438 29 6 0 -12.876859 -1.699998 2.840232 30 1 0 -13.794023 -1.699998 0.932137 31 1 0 -9.534437 -1.699998 3.412182 32 6 0 -5.467140 -1.699998 -1.449183 33 6 0 -4.444360 -1.699998 -2.107839 34 6 0 -5.474159 -1.699998 1.467957 35 6 0 -4.447276 -1.699998 2.120620 36 6 0 -3.217304 -1.699998 2.840662 37 6 0 -0.786044 -1.699998 4.238706 38 6 0 -3.213199 -1.699998 4.252764 39 6 0 -2.004399 -1.699998 2.140381 40 6 0 -0.781263 -1.699998 2.835913 41 6 0 -1.997799 -1.699998 4.941665 42 1 0 -4.160228 -1.699998 4.777153 43 1 0 -2.007843 -1.699998 1.058210 44 1 0 0.143668 -1.699998 4.796620 45 1 0 -1.992160 -1.699998 -1.058210 46 1 0 -4.143671 -1.699998 -4.796620 47 1 0 0.160225 -1.699998 -4.777153 48 6 0 1.474156 -1.699998 -1.467957 49 6 0 0.444357 -1.699998 2.107839 50 6 0 1.467137 -1.699998 1.449183 51 6 0 2.684502 -1.699998 -0.722555 52 6 0 5.146015 -1.699998 0.713356 53 6 0 2.680332 -1.699998 0.708299 54 6 0 3.911910 -1.699998 -1.382692 55 6 0 5.150339 -1.699998 -0.712430 56 6 0 3.903536 -1.699998 1.375914 57 1 0 3.878641 -1.699998 -2.464721 58 1 0 3.863052 -1.699998 2.457635 59 6 0 6.418370 -1.699998 -1.436867 60 6 0 8.876856 -1.699998 -2.840232 61 6 0 7.639634 -1.699998 -0.722172 62 6 0 6.459626 -1.699998 -2.854438 63 6 0 7.647154 -1.699998 -3.558416 64 6 0 8.850959 -1.699998 -1.458963 65 1 0 5.534434 -1.699998 -3.412182 66 1 0 9.794020 -1.699998 -0.932137 67 6 0 6.409116 -1.699998 1.446231 68 6 0 8.857983 -1.699998 2.865938 69 6 0 6.440689 -1.699998 2.863997 70 6 0 7.635071 -1.699998 0.739702 71 6 0 8.841517 -1.699998 1.484508 72 6 0 7.623403 -1.699998 3.576081 73 1 0 5.512042 -1.699998 3.415872 74 1 0 9.788171 -1.699998 0.964070 75 8 0 9.999699 -1.699998 -3.608075 76 8 0 7.762474 -1.699998 -4.914495 77 6 0 6.572626 -1.699998 -5.699815 78 1 0 5.969596 -0.811186 -5.463404 79 1 0 5.969596 -2.588810 -5.463404 80 6 0 6.990964 -1.699998 -7.160036 81 1 0 7.589347 -2.587285 -7.388716 82 1 0 7.589347 -0.812711 -7.388716 83 1 0 6.105933 -1.699998 -7.805564 84 6 0 11.269751 -1.699998 -2.960950 85 1 0 11.361214 -2.588858 -2.319635 86 1 0 11.361214 -0.811138 -2.319635 87 6 0 12.334221 -1.699998 -4.044410 88 1 0 13.331948 -1.699998 -3.592147 89 1 0 12.238535 -0.812741 -4.677817 90 1 0 12.238535 -2.587255 -4.677817 91 8 0 7.730149 -1.699998 4.932243 92 8 0 9.975807 -1.699998 3.641150 93 6 0 6.534621 -1.699998 5.710256 94 1 0 5.933386 -2.588782 5.469795 95 1 0 5.933386 -0.811214 5.469795 96 6 0 11.250680 -1.699998 3.003822 97 1 0 11.347361 -0.811093 2.363316 98 1 0 11.347361 -2.588903 2.363316 99 6 0 12.306501 -1.699998 4.095801 100 1 0 13.307849 -1.699998 3.651607 101 1 0 12.205578 -2.587234 4.728395 102 1 0 12.205578 -0.812762 4.728395 103 6 0 6.943183 -1.699998 7.173110 104 1 0 7.539886 -2.587360 7.405960 105 1 0 6.053520 -1.699998 7.812119 106 1 0 7.539886 -0.812636 7.405960 107 8 0 -11.730151 -1.699998 -4.932243 108 8 0 -13.975810 -1.699998 -3.641150 109 8 0 -11.762477 -1.699998 4.914495 110 8 0 -13.999702 -1.699998 3.608074 111 6 0 -15.269754 -1.699998 2.960950 112 1 0 -15.361217 -2.588858 2.319635 113 1 0 -15.361217 -0.811138 2.319635 114 6 0 -10.572629 -1.699998 5.699815 115 1 0 -9.969599 -2.588810 5.463404 116 1 0 -9.969599 -0.811186 5.463404 117 6 0 -16.334224 -1.699998 4.044410 118 1 0 -16.238538 -2.587255 4.677817 119 1 0 -17.331951 -1.699998 3.592147 120 1 0 -16.238538 -0.812741 4.677817 121 6 0 -10.990967 -1.699998 7.160036 122 1 0 -10.105936 -1.699998 7.805564 123 1 0 -11.589349 -2.587285 7.388716 124 1 0 -11.589349 -0.812711 7.388716 125 6 0 -15.250683 -1.699998 -3.003822 126 1 0 -15.347364 -0.811093 -2.363316 127 1 0 -15.347364 -2.588903 -2.363316 128 6 0 -16.306504 -1.699998 -4.095801 129 1 0 -16.205581 -0.812762 -4.728395 130 1 0 -17.307852 -1.699998 -3.651607 131 1 0 -16.205581 -2.587234 -4.728395 132 6 0 -10.534624 -1.699998 -5.710256 133 1 0 -9.933389 -2.588782 -5.469795 134 1 0 -9.933389 -0.811214 -5.469795 135 6 0 -10.943186 -1.699998 -7.173110 136 1 0 -10.053523 -1.699998 -7.812119 137 1 0 -11.539889 -0.812636 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2.587255 4.677817 275 6 0 -6.990964 1.699998 7.160036 276 1 0 -6.105933 1.699998 7.805564 277 1 0 -7.589347 0.812711 7.388716 278 1 0 -7.589347 2.587285 7.388716 279 6 0 -11.250680 1.699998 -3.003822 280 1 0 -11.347361 2.588903 -2.363316 281 1 0 -11.347361 0.811093 -2.363316 282 6 0 -12.306501 1.699998 -4.095801 283 1 0 -12.205578 2.587234 -4.728395 284 1 0 -13.307849 1.699998 -3.651607 285 1 0 -12.205578 0.812762 -4.728395 286 6 0 -6.534621 1.699998 -5.710256 287 1 0 -5.933386 0.811214 -5.469795 288 1 0 -5.933386 2.588782 -5.469795 289 6 0 -6.943183 1.699998 -7.173110 290 1 0 -6.053520 1.699998 -7.812119 291 1 0 -7.539886 2.587360 -7.405960 292 1 0 -7.539886 0.812636 -7.405960 293 8 0 1.882613 1.699998 -6.301507 294 8 0 2.117389 1.699998 6.301507 295 6 0 0.930329 1.699998 7.093780 296 1 0 0.326408 0.811256 6.860877 297 1 0 0.326408 2.588740 6.860877 298 6 0 1.355258 1.699998 8.551979 299 1 0 1.954186 0.812434 8.778670 300 1 0 0.473219 1.699998 9.201459 301 1 0 1.954186 2.587562 8.778670 302 6 0 3.069674 1.699998 -7.093780 303 1 0 3.673595 2.588740 -6.860877 304 1 0 3.673595 0.811256 -6.860877 305 6 0 2.644745 1.699998 -8.551979 306 1 0 3.526783 1.699998 -9.201459 307 1 0 2.045817 2.587562 -8.778670 308 1 0 2.045817 0.812434 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.4 long axis 4.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245602 -1.700000 -2.140381 2 6 0 -3.468737 -1.700000 -2.835913 3 6 0 -3.463957 -1.700000 -4.238706 4 6 0 -2.252202 -1.700000 -4.941665 5 6 0 -1.036802 -1.700000 -4.252764 6 6 0 -1.032697 -1.700000 -2.840662 7 6 0 0.197275 -1.700000 -2.120620 8 1 0 -8.113052 -1.700000 -2.457635 9 6 0 -8.153537 -1.700000 -1.375914 10 6 0 -8.161910 -1.700000 1.382692 11 6 0 -9.396016 -1.700000 -0.713356 12 6 0 -6.930333 -1.700000 -0.708299 13 6 0 -6.934503 -1.700000 0.722555 14 6 0 -9.400340 -1.700000 0.712430 15 1 0 -8.128642 -1.700000 2.464721 16 6 0 -10.659116 -1.700000 -1.446231 17 6 0 -13.107984 -1.700000 -2.865938 18 6 0 -10.690690 -1.700000 -2.863997 19 6 0 -11.885072 -1.700000 -0.739702 20 6 0 -13.091518 -1.700000 -1.484508 21 6 0 -11.873404 -1.700000 -3.576081 22 1 0 -9.762043 -1.700000 -3.415872 23 1 0 -14.038172 -1.700000 -0.964070 24 6 0 -11.889634 -1.700000 0.722172 25 6 0 -11.897155 -1.700000 3.558416 26 6 0 -13.100960 -1.700000 1.458963 27 6 0 -10.668371 -1.700000 1.436867 28 6 0 -10.709626 -1.700000 2.854438 29 6 0 -13.126857 -1.700000 2.840232 30 1 0 -14.044021 -1.700000 0.932137 31 1 0 -9.784435 -1.700000 3.412182 32 6 0 -5.717138 -1.700000 -1.449183 33 6 0 -4.694358 -1.700000 -2.107839 34 6 0 -5.724157 -1.700000 1.467957 35 6 0 -4.697274 -1.700000 2.120620 36 6 0 -3.467302 -1.700000 2.840662 37 6 0 -1.036042 -1.700000 4.238706 38 6 0 -3.463197 -1.700000 4.252764 39 6 0 -2.254397 -1.700000 2.140381 40 6 0 -1.031261 -1.700000 2.835913 41 6 0 -2.247797 -1.700000 4.941665 42 1 0 -4.410226 -1.700000 4.777153 43 1 0 -2.257841 -1.700000 1.058210 44 1 0 -0.106330 -1.700000 4.796620 45 1 0 -2.242158 -1.700000 -1.058210 46 1 0 -4.393669 -1.700000 -4.796620 47 1 0 -0.089773 -1.700000 -4.777153 48 6 0 1.224158 -1.700000 -1.467957 49 6 0 0.194359 -1.700000 2.107839 50 6 0 1.217139 -1.700000 1.449183 51 6 0 2.434504 -1.700000 -0.722555 52 6 0 4.896017 -1.700000 0.713356 53 6 0 2.430334 -1.700000 0.708299 54 6 0 3.661912 -1.700000 -1.382692 55 6 0 4.900341 -1.700000 -0.712430 56 6 0 3.653538 -1.700000 1.375914 57 1 0 3.628643 -1.700000 -2.464721 58 1 0 3.613054 -1.700000 2.457635 59 6 0 6.168372 -1.700000 -1.436867 60 6 0 8.626858 -1.700000 -2.840232 61 6 0 7.389636 -1.700000 -0.722172 62 6 0 6.209628 -1.700000 -2.854438 63 6 0 7.397156 -1.700000 -3.558416 64 6 0 8.600961 -1.700000 -1.458963 65 1 0 5.284436 -1.700000 -3.412182 66 1 0 9.544022 -1.700000 -0.932137 67 6 0 6.159118 -1.700000 1.446231 68 6 0 8.607985 -1.700000 2.865938 69 6 0 6.190691 -1.700000 2.863997 70 6 0 7.385073 -1.700000 0.739702 71 6 0 8.591519 -1.700000 1.484508 72 6 0 7.373405 -1.700000 3.576081 73 1 0 5.262044 -1.700000 3.415872 74 1 0 9.538173 -1.700000 0.964070 75 8 0 9.749701 -1.700000 -3.608075 76 8 0 7.512476 -1.700000 -4.914495 77 6 0 6.322628 -1.700000 -5.699815 78 1 0 5.719598 -0.811188 -5.463404 79 1 0 5.719598 -2.588812 -5.463404 80 6 0 6.740966 -1.700000 -7.160036 81 1 0 7.339349 -2.587287 -7.388716 82 1 0 7.339349 -0.812713 -7.388716 83 1 0 5.855936 -1.700000 -7.805564 84 6 0 11.019753 -1.700000 -2.960950 85 1 0 11.111216 -2.588860 -2.319635 86 1 0 11.111216 -0.811140 -2.319635 87 6 0 12.084223 -1.700000 -4.044410 88 1 0 13.081950 -1.700000 -3.592147 89 1 0 11.988537 -0.812743 -4.677817 90 1 0 11.988537 -2.587257 -4.677817 91 8 0 7.480151 -1.700000 4.932243 92 8 0 9.725809 -1.700000 3.641150 93 6 0 6.284624 -1.700000 5.710256 94 1 0 5.683388 -2.588784 5.469795 95 1 0 5.683388 -0.811216 5.469795 96 6 0 11.000682 -1.700000 3.003822 97 1 0 11.097363 -0.811095 2.363316 98 1 0 11.097363 -2.588905 2.363316 99 6 0 12.056503 -1.700000 4.095801 100 1 0 13.057851 -1.700000 3.651607 101 1 0 11.955580 -2.587236 4.728395 102 1 0 11.955580 -0.812764 4.728395 103 6 0 6.693185 -1.700000 7.173110 104 1 0 7.289888 -2.587362 7.405960 105 1 0 5.803522 -1.700000 7.812119 106 1 0 7.289888 -0.812638 7.405960 107 8 0 -11.980149 -1.700000 -4.932243 108 8 0 -14.225807 -1.700000 -3.641150 109 8 0 -12.012475 -1.700000 4.914495 110 8 0 -14.249700 -1.700000 3.608074 111 6 0 -15.519752 -1.700000 2.960950 112 1 0 -15.611215 -2.588860 2.319635 113 1 0 -15.611215 -0.811140 2.319635 114 6 0 -10.822627 -1.700000 5.699815 115 1 0 -10.219597 -2.588812 5.463404 116 1 0 -10.219597 -0.811188 5.463404 117 6 0 -16.584222 -1.700000 4.044410 118 1 0 -16.488536 -2.587257 4.677817 119 1 0 -17.581949 -1.700000 3.592147 120 1 0 -16.488536 -0.812743 4.677817 121 6 0 -11.240965 -1.700000 7.160036 122 1 0 -10.355934 -1.700000 7.805564 123 1 0 -11.839347 -2.587287 7.388716 124 1 0 -11.839347 -0.812713 7.388716 125 6 0 -15.500681 -1.700000 -3.003822 126 1 0 -15.597362 -0.811095 -2.363316 127 1 0 -15.597362 -2.588905 -2.363316 128 6 0 -16.556502 -1.700000 -4.095801 129 1 0 -16.455579 -0.812764 -4.728395 130 1 0 -17.557850 -1.700000 -3.651607 131 1 0 -16.455579 -2.587236 -4.728395 132 6 0 -10.784622 -1.700000 -5.710256 133 1 0 -10.183387 -2.588784 -5.469795 134 1 0 -10.183387 -0.811216 -5.469795 135 6 0 -11.193183 -1.700000 -7.173110 136 1 0 -10.303520 -1.700000 -7.812119 137 1 0 -11.789887 -0.812638 -7.405960 138 1 0 -11.789887 -2.587362 -7.405960 139 8 0 -2.367387 -1.700000 -6.301507 140 8 0 -2.132611 -1.700000 6.301507 141 6 0 -3.319672 -1.700000 7.093780 142 1 0 -3.923593 -2.588742 6.860877 143 1 0 -3.923593 -0.811258 6.860877 144 6 0 -2.894743 -1.700000 8.551979 145 1 0 -2.295815 -2.587564 8.778670 146 1 0 -3.776781 -1.700000 9.201459 147 1 0 -2.295815 -0.812436 8.778670 148 6 0 -1.180327 -1.700000 -7.093780 149 1 0 -0.576406 -0.811258 -6.860877 150 1 0 -0.576406 -2.588742 -6.860877 151 6 0 -1.605256 -1.700000 -8.551979 152 1 0 -0.723217 -1.700000 -9.201459 153 1 0 -2.204184 -0.812436 -8.778670 154 1 0 -2.204184 -2.587564 -8.778670 155 6 0 2.254397 1.700000 -2.140381 156 6 0 1.031261 1.700000 -2.835913 157 6 0 1.036042 1.700000 -4.238706 158 6 0 2.247797 1.700000 -4.941665 159 6 0 3.463197 1.700000 -4.252764 160 6 0 3.467302 1.700000 -2.840662 161 6 0 4.697274 1.700000 -2.120620 162 1 0 -3.613054 1.700000 -2.457635 163 6 0 -3.653538 1.700000 -1.375914 164 6 0 -3.661912 1.700000 1.382692 165 6 0 -4.896017 1.700000 -0.713356 166 6 0 -2.430334 1.700000 -0.708299 167 6 0 -2.434504 1.700000 0.722555 168 6 0 -4.900341 1.700000 0.712430 169 1 0 -3.628643 1.700000 2.464721 170 6 0 -6.159118 1.700000 -1.446231 171 6 0 -8.607985 1.700000 -2.865938 172 6 0 -6.190691 1.700000 -2.863997 173 6 0 -7.385073 1.700000 -0.739702 174 6 0 -8.591519 1.700000 -1.484508 175 6 0 -7.373405 1.700000 -3.576081 176 1 0 -5.262044 1.700000 -3.415872 177 1 0 -9.538173 1.700000 -0.964070 178 6 0 -7.389636 1.700000 0.722172 179 6 0 -7.397156 1.700000 3.558416 180 6 0 -8.600961 1.700000 1.458963 181 6 0 -6.168372 1.700000 1.436867 182 6 0 -6.209628 1.700000 2.854438 183 6 0 -8.626858 1.700000 2.840232 184 1 0 -9.544022 1.700000 0.932137 185 1 0 -5.284436 1.700000 3.412182 186 6 0 -1.217139 1.700000 -1.449183 187 6 0 -0.194359 1.700000 -2.107839 188 6 0 -1.224158 1.700000 1.467957 189 6 0 -0.197275 1.700000 2.120620 190 6 0 1.032697 1.700000 2.840662 191 6 0 3.463957 1.700000 4.238706 192 6 0 1.036802 1.700000 4.252764 193 6 0 2.245602 1.700000 2.140381 194 6 0 3.468737 1.700000 2.835913 195 6 0 2.252202 1.700000 4.941665 196 1 0 0.089773 1.700000 4.777153 197 1 0 2.242158 1.700000 1.058210 198 1 0 4.393669 1.700000 4.796620 199 1 0 2.257841 1.700000 -1.058210 200 1 0 0.106330 1.700000 -4.796620 201 1 0 4.410226 1.700000 -4.777153 202 6 0 5.724157 1.700000 -1.467957 203 6 0 4.694358 1.700000 2.107839 204 6 0 5.717138 1.700000 1.449183 205 6 0 6.934503 1.700000 -0.722555 206 6 0 9.396016 1.700000 0.713356 207 6 0 6.930333 1.700000 0.708299 208 6 0 8.161910 1.700000 -1.382692 209 6 0 9.400340 1.700000 -0.712430 210 6 0 8.153537 1.700000 1.375914 211 1 0 8.128642 1.700000 -2.464721 212 1 0 8.113052 1.700000 2.457635 213 6 0 10.668371 1.700000 -1.436867 214 6 0 13.126857 1.700000 -2.840232 215 6 0 11.889634 1.700000 -0.722172 216 6 0 10.709626 1.700000 -2.854438 217 6 0 11.897155 1.700000 -3.558416 218 6 0 13.100960 1.700000 -1.458963 219 1 0 9.784435 1.700000 -3.412182 220 1 0 14.044021 1.700000 -0.932137 221 6 0 10.659116 1.700000 1.446231 222 6 0 13.107984 1.700000 2.865938 223 6 0 10.690690 1.700000 2.863997 224 6 0 11.885072 1.700000 0.739702 225 6 0 13.091518 1.700000 1.484508 226 6 0 11.873404 1.700000 3.576081 227 1 0 9.762043 1.700000 3.415872 228 1 0 14.038172 1.700000 0.964070 229 8 0 14.249700 1.700000 -3.608074 230 8 0 12.012475 1.700000 -4.914495 231 6 0 10.822627 1.700000 -5.699815 232 1 0 10.219597 2.588812 -5.463404 233 1 0 10.219597 0.811188 -5.463404 234 6 0 11.240965 1.700000 -7.160036 235 1 0 11.839347 0.812713 -7.388716 236 1 0 11.839347 2.587287 -7.388716 237 1 0 10.355934 1.700000 -7.805564 238 6 0 15.519752 1.700000 -2.960950 239 1 0 15.611215 0.811140 -2.319635 240 1 0 15.611215 2.588860 -2.319635 241 6 0 16.584222 1.700000 -4.044410 242 1 0 17.581949 1.700000 -3.592147 243 1 0 16.488536 2.587257 -4.677817 244 1 0 16.488536 0.812743 -4.677817 245 8 0 11.980149 1.700000 4.932243 246 8 0 14.225807 1.700000 3.641150 247 6 0 10.784622 1.700000 5.710256 248 1 0 10.183387 0.811216 5.469795 249 1 0 10.183387 2.588784 5.469795 250 6 0 15.500681 1.700000 3.003822 251 1 0 15.597362 2.588905 2.363316 252 1 0 15.597362 0.811095 2.363316 253 6 0 16.556502 1.700000 4.095801 254 1 0 17.557850 1.700000 3.651607 255 1 0 16.455579 0.812764 4.728395 256 1 0 16.455579 2.587236 4.728395 257 6 0 11.193183 1.700000 7.173110 258 1 0 11.789887 0.812638 7.405960 259 1 0 10.303520 1.700000 7.812119 260 1 0 11.789887 2.587362 7.405960 261 8 0 -7.480151 1.700000 -4.932243 262 8 0 -9.725809 1.700000 -3.641150 263 8 0 -7.512476 1.700000 4.914495 264 8 0 -9.749701 1.700000 3.608075 265 6 0 -11.019753 1.700000 2.960950 266 1 0 -11.111216 0.811140 2.319635 267 1 0 -11.111216 2.588860 2.319635 268 6 0 -6.322628 1.700000 5.699815 269 1 0 -5.719598 0.811188 5.463404 270 1 0 -5.719598 2.588812 5.463404 271 6 0 -12.084223 1.700000 4.044410 272 1 0 -11.988537 0.812743 4.677817 273 1 0 -13.081950 1.700000 3.592147 274 1 0 -11.988537 2.587257 4.677817 275 6 0 -6.740966 1.700000 7.160036 276 1 0 -5.855936 1.700000 7.805564 277 1 0 -7.339349 0.812713 7.388716 278 1 0 -7.339349 2.587287 7.388716 279 6 0 -11.000682 1.700000 -3.003822 280 1 0 -11.097363 2.588905 -2.363316 281 1 0 -11.097363 0.811095 -2.363316 282 6 0 -12.056503 1.700000 -4.095801 283 1 0 -11.955580 2.587236 -4.728395 284 1 0 -13.057851 1.700000 -3.651607 285 1 0 -11.955580 0.812764 -4.728395 286 6 0 -6.284624 1.700000 -5.710256 287 1 0 -5.683388 0.811216 -5.469795 288 1 0 -5.683388 2.588784 -5.469795 289 6 0 -6.693185 1.700000 -7.173110 290 1 0 -5.803522 1.700000 -7.812119 291 1 0 -7.289888 2.587362 -7.405960 292 1 0 -7.289888 0.812638 -7.405960 293 8 0 2.132611 1.700000 -6.301507 294 8 0 2.367387 1.700000 6.301507 295 6 0 1.180327 1.700000 7.093780 296 1 0 0.576406 0.811258 6.860877 297 1 0 0.576406 2.588742 6.860877 298 6 0 1.605256 1.700000 8.551979 299 1 0 2.204184 0.812436 8.778670 300 1 0 0.723217 1.700000 9.201459 301 1 0 2.204184 2.587564 8.778670 302 6 0 3.319672 1.700000 -7.093780 303 1 0 3.923593 2.588742 -6.860877 304 1 0 3.923593 0.811258 -6.860877 305 6 0 2.894743 1.700000 -8.551979 306 1 0 3.776781 1.700000 -9.201459 307 1 0 2.295815 2.587564 -8.778670 308 1 0 2.295815 0.812436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.4 long axis 5.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495603 -1.699999 -2.140381 2 6 0 -3.718739 -1.699999 -2.835913 3 6 0 -3.713958 -1.699999 -4.238706 4 6 0 -2.502203 -1.699999 -4.941665 5 6 0 -1.286803 -1.699999 -4.252764 6 6 0 -1.282698 -1.699999 -2.840662 7 6 0 -0.052726 -1.699999 -2.120620 8 1 0 -8.363054 -1.699999 -2.457635 9 6 0 -8.403538 -1.699999 -1.375914 10 6 0 -8.411912 -1.699999 1.382692 11 6 0 -9.646017 -1.699999 -0.713356 12 6 0 -7.180334 -1.699999 -0.708299 13 6 0 -7.184504 -1.699999 0.722555 14 6 0 -9.650341 -1.699999 0.712430 15 1 0 -8.378643 -1.699999 2.464721 16 6 0 -10.909118 -1.699999 -1.446231 17 6 0 -13.357985 -1.699999 -2.865938 18 6 0 -10.940691 -1.699999 -2.863997 19 6 0 -12.135073 -1.699999 -0.739702 20 6 0 -13.341519 -1.699999 -1.484508 21 6 0 -12.123405 -1.699999 -3.576081 22 1 0 -10.012044 -1.699999 -3.415872 23 1 0 -14.288173 -1.699999 -0.964070 24 6 0 -12.139636 -1.699999 0.722172 25 6 0 -12.147156 -1.699999 3.558416 26 6 0 -13.350961 -1.699999 1.458963 27 6 0 -10.918372 -1.699999 1.436867 28 6 0 -10.959628 -1.699999 2.854438 29 6 0 -13.376858 -1.699999 2.840232 30 1 0 -14.294022 -1.699999 0.932137 31 1 0 -10.034436 -1.699999 3.412182 32 6 0 -5.967139 -1.699999 -1.449183 33 6 0 -4.944359 -1.699999 -2.107839 34 6 0 -5.974158 -1.699999 1.467957 35 6 0 -4.947275 -1.699999 2.120620 36 6 0 -3.717303 -1.699999 2.840662 37 6 0 -1.286043 -1.699999 4.238706 38 6 0 -3.713198 -1.699999 4.252764 39 6 0 -2.504398 -1.699999 2.140381 40 6 0 -1.281263 -1.699999 2.835913 41 6 0 -2.497798 -1.699999 4.941665 42 1 0 -4.660227 -1.699999 4.777153 43 1 0 -2.507842 -1.699999 1.058210 44 1 0 -0.356331 -1.699999 4.796620 45 1 0 -2.492159 -1.699999 -1.058210 46 1 0 -4.643670 -1.699999 -4.796620 47 1 0 -0.339774 -1.699999 -4.777153 48 6 0 0.974157 -1.699999 -1.467957 49 6 0 -0.055642 -1.699999 2.107839 50 6 0 0.967138 -1.699999 1.449183 51 6 0 2.184503 -1.699999 -0.722555 52 6 0 4.646016 -1.699999 0.713356 53 6 0 2.180333 -1.699999 0.708299 54 6 0 3.411910 -1.699999 -1.382692 55 6 0 4.650340 -1.699999 -0.712430 56 6 0 3.403537 -1.699999 1.375914 57 1 0 3.378642 -1.699999 -2.464721 58 1 0 3.363052 -1.699999 2.457635 59 6 0 5.918371 -1.699999 -1.436867 60 6 0 8.376857 -1.699999 -2.840232 61 6 0 7.139634 -1.699999 -0.722172 62 6 0 5.959626 -1.699999 -2.854438 63 6 0 7.147155 -1.699999 -3.558416 64 6 0 8.350960 -1.699999 -1.458963 65 1 0 5.034435 -1.699999 -3.412182 66 1 0 9.294021 -1.699999 -0.932137 67 6 0 5.909116 -1.699999 1.446231 68 6 0 8.357984 -1.699999 2.865938 69 6 0 5.940690 -1.699999 2.863997 70 6 0 7.135072 -1.699999 0.739702 71 6 0 8.341518 -1.699999 1.484508 72 6 0 7.123404 -1.699999 3.576081 73 1 0 5.012043 -1.699999 3.415872 74 1 0 9.288172 -1.699999 0.964070 75 8 0 9.499700 -1.699999 -3.608075 76 8 0 7.262475 -1.699999 -4.914495 77 6 0 6.072627 -1.699999 -5.699815 78 1 0 5.469597 -0.811187 -5.463404 79 1 0 5.469597 -2.588811 -5.463404 80 6 0 6.490965 -1.699999 -7.160036 81 1 0 7.089347 -2.587286 -7.388716 82 1 0 7.089347 -0.812712 -7.388716 83 1 0 5.605934 -1.699999 -7.805564 84 6 0 10.769752 -1.699999 -2.960950 85 1 0 10.861215 -2.588859 -2.319635 86 1 0 10.861215 -0.811139 -2.319635 87 6 0 11.834222 -1.699999 -4.044410 88 1 0 12.831949 -1.699999 -3.592147 89 1 0 11.738536 -0.812742 -4.677817 90 1 0 11.738536 -2.587256 -4.677817 91 8 0 7.230149 -1.699999 4.932243 92 8 0 9.475807 -1.699999 3.641150 93 6 0 6.034622 -1.699999 5.710256 94 1 0 5.433387 -2.588783 5.469795 95 1 0 5.433387 -0.811215 5.469795 96 6 0 10.750681 -1.699999 3.003822 97 1 0 10.847362 -0.811094 2.363316 98 1 0 10.847362 -2.588904 2.363316 99 6 0 11.806502 -1.699999 4.095801 100 1 0 12.807850 -1.699999 3.651607 101 1 0 11.705579 -2.587235 4.728395 102 1 0 11.705579 -0.812763 4.728395 103 6 0 6.443183 -1.699999 7.173110 104 1 0 7.039887 -2.587361 7.405960 105 1 0 5.553520 -1.699999 7.812119 106 1 0 7.039887 -0.812637 7.405960 107 8 0 -12.230151 -1.699999 -4.932243 108 8 0 -14.475809 -1.699999 -3.641150 109 8 0 -12.262476 -1.699999 4.914495 110 8 0 -14.499701 -1.699999 3.608074 111 6 0 -15.769753 -1.699999 2.960950 112 1 0 -15.861216 -2.588859 2.319635 113 1 0 -15.861216 -0.811139 2.319635 114 6 0 -11.072628 -1.699999 5.699815 115 1 0 -10.469598 -2.588811 5.463404 116 1 0 -10.469598 -0.811187 5.463404 117 6 0 -16.834223 -1.699999 4.044410 118 1 0 -16.738537 -2.587256 4.677817 119 1 0 -17.831950 -1.699999 3.592147 120 1 0 -16.738537 -0.812742 4.677817 121 6 0 -11.490966 -1.699999 7.160036 122 1 0 -10.605936 -1.699999 7.805564 123 1 0 -12.089349 -2.587286 7.388716 124 1 0 -12.089349 -0.812712 7.388716 125 6 0 -15.750682 -1.699999 -3.003822 126 1 0 -15.847363 -0.811094 -2.363316 127 1 0 -15.847363 -2.588904 -2.363316 128 6 0 -16.806503 -1.699999 -4.095801 129 1 0 -16.705580 -0.812763 -4.728395 130 1 0 -17.807851 -1.699999 -3.651607 131 1 0 -16.705580 -2.587235 -4.728395 132 6 0 -11.034624 -1.699999 -5.710256 133 1 0 -10.433388 -2.588783 -5.469795 134 1 0 -10.433388 -0.811215 -5.469795 135 6 0 -11.443185 -1.699999 -7.173110 136 1 0 -10.553522 -1.699999 -7.812119 137 1 0 -12.039888 -0.812637 -7.405960 138 1 0 -12.039888 -2.587361 -7.405960 139 8 0 -2.617389 -1.699999 -6.301507 140 8 0 -2.382613 -1.699999 6.301507 141 6 0 -3.569673 -1.699999 7.093780 142 1 0 -4.173594 -2.588741 6.860877 143 1 0 -4.173594 -0.811257 6.860877 144 6 0 -3.144744 -1.699999 8.551979 145 1 0 -2.545816 -2.587563 8.778670 146 1 0 -4.026783 -1.699999 9.201459 147 1 0 -2.545816 -0.812435 8.778670 148 6 0 -1.430328 -1.699999 -7.093780 149 1 0 -0.826407 -0.811257 -6.860877 150 1 0 -0.826407 -2.588741 -6.860877 151 6 0 -1.855257 -1.699999 -8.551979 152 1 0 -0.973219 -1.699999 -9.201459 153 1 0 -2.454185 -0.812435 -8.778670 154 1 0 -2.454185 -2.587563 -8.778670 155 6 0 2.504398 1.699999 -2.140381 156 6 0 1.281263 1.699999 -2.835913 157 6 0 1.286043 1.699999 -4.238706 158 6 0 2.497798 1.699999 -4.941665 159 6 0 3.713198 1.699999 -4.252764 160 6 0 3.717303 1.699999 -2.840662 161 6 0 4.947275 1.699999 -2.120620 162 1 0 -3.363052 1.699999 -2.457635 163 6 0 -3.403537 1.699999 -1.375914 164 6 0 -3.411910 1.699999 1.382692 165 6 0 -4.646016 1.699999 -0.713356 166 6 0 -2.180333 1.699999 -0.708299 167 6 0 -2.184503 1.699999 0.722555 168 6 0 -4.650340 1.699999 0.712430 169 1 0 -3.378642 1.699999 2.464721 170 6 0 -5.909116 1.699999 -1.446231 171 6 0 -8.357984 1.699999 -2.865938 172 6 0 -5.940690 1.699999 -2.863997 173 6 0 -7.135072 1.699999 -0.739702 174 6 0 -8.341518 1.699999 -1.484508 175 6 0 -7.123404 1.699999 -3.576081 176 1 0 -5.012043 1.699999 -3.415872 177 1 0 -9.288172 1.699999 -0.964070 178 6 0 -7.139634 1.699999 0.722172 179 6 0 -7.147155 1.699999 3.558416 180 6 0 -8.350960 1.699999 1.458963 181 6 0 -5.918371 1.699999 1.436867 182 6 0 -5.959626 1.699999 2.854438 183 6 0 -8.376857 1.699999 2.840232 184 1 0 -9.294021 1.699999 0.932137 185 1 0 -5.034435 1.699999 3.412182 186 6 0 -0.967138 1.699999 -1.449183 187 6 0 0.055642 1.699999 -2.107839 188 6 0 -0.974157 1.699999 1.467957 189 6 0 0.052726 1.699999 2.120620 190 6 0 1.282698 1.699999 2.840662 191 6 0 3.713958 1.699999 4.238706 192 6 0 1.286803 1.699999 4.252764 193 6 0 2.495603 1.699999 2.140381 194 6 0 3.718739 1.699999 2.835913 195 6 0 2.502203 1.699999 4.941665 196 1 0 0.339774 1.699999 4.777153 197 1 0 2.492159 1.699999 1.058210 198 1 0 4.643670 1.699999 4.796620 199 1 0 2.507842 1.699999 -1.058210 200 1 0 0.356331 1.699999 -4.796620 201 1 0 4.660227 1.699999 -4.777153 202 6 0 5.974158 1.699999 -1.467957 203 6 0 4.944359 1.699999 2.107839 204 6 0 5.967139 1.699999 1.449183 205 6 0 7.184504 1.699999 -0.722555 206 6 0 9.646017 1.699999 0.713356 207 6 0 7.180334 1.699999 0.708299 208 6 0 8.411912 1.699999 -1.382692 209 6 0 9.650341 1.699999 -0.712430 210 6 0 8.403538 1.699999 1.375914 211 1 0 8.378643 1.699999 -2.464721 212 1 0 8.363054 1.699999 2.457635 213 6 0 10.918372 1.699999 -1.436867 214 6 0 13.376858 1.699999 -2.840232 215 6 0 12.139636 1.699999 -0.722172 216 6 0 10.959628 1.699999 -2.854438 217 6 0 12.147156 1.699999 -3.558416 218 6 0 13.350961 1.699999 -1.458963 219 1 0 10.034436 1.699999 -3.412182 220 1 0 14.294022 1.699999 -0.932137 221 6 0 10.909118 1.699999 1.446231 222 6 0 13.357985 1.699999 2.865938 223 6 0 10.940691 1.699999 2.863997 224 6 0 12.135073 1.699999 0.739702 225 6 0 13.341519 1.699999 1.484508 226 6 0 12.123405 1.699999 3.576081 227 1 0 10.012044 1.699999 3.415872 228 1 0 14.288173 1.699999 0.964070 229 8 0 14.499701 1.699999 -3.608074 230 8 0 12.262476 1.699999 -4.914495 231 6 0 11.072628 1.699999 -5.699815 232 1 0 10.469598 2.588811 -5.463404 233 1 0 10.469598 0.811187 -5.463404 234 6 0 11.490966 1.699999 -7.160036 235 1 0 12.089349 0.812712 -7.388716 236 1 0 12.089349 2.587286 -7.388716 237 1 0 10.605936 1.699999 -7.805564 238 6 0 15.769753 1.699999 -2.960950 239 1 0 15.861216 0.811139 -2.319635 240 1 0 15.861216 2.588859 -2.319635 241 6 0 16.834223 1.699999 -4.044410 242 1 0 17.831950 1.699999 -3.592147 243 1 0 16.738537 2.587256 -4.677817 244 1 0 16.738537 0.812742 -4.677817 245 8 0 12.230151 1.699999 4.932243 246 8 0 14.475809 1.699999 3.641150 247 6 0 11.034624 1.699999 5.710256 248 1 0 10.433388 0.811215 5.469795 249 1 0 10.433388 2.588783 5.469795 250 6 0 15.750682 1.699999 3.003822 251 1 0 15.847363 2.588904 2.363316 252 1 0 15.847363 0.811094 2.363316 253 6 0 16.806503 1.699999 4.095801 254 1 0 17.807851 1.699999 3.651607 255 1 0 16.705580 0.812763 4.728395 256 1 0 16.705580 2.587235 4.728395 257 6 0 11.443185 1.699999 7.173110 258 1 0 12.039888 0.812637 7.405960 259 1 0 10.553522 1.699999 7.812119 260 1 0 12.039888 2.587361 7.405960 261 8 0 -7.230149 1.699999 -4.932243 262 8 0 -9.475807 1.699999 -3.641150 263 8 0 -7.262475 1.699999 4.914495 264 8 0 -9.499700 1.699999 3.608075 265 6 0 -10.769752 1.699999 2.960950 266 1 0 -10.861215 0.811139 2.319635 267 1 0 -10.861215 2.588859 2.319635 268 6 0 -6.072627 1.699999 5.699815 269 1 0 -5.469597 0.811187 5.463404 270 1 0 -5.469597 2.588811 5.463404 271 6 0 -11.834222 1.699999 4.044410 272 1 0 -11.738536 0.812742 4.677817 273 1 0 -12.831949 1.699999 3.592147 274 1 0 -11.738536 2.587256 4.677817 275 6 0 -6.490965 1.699999 7.160036 276 1 0 -5.605934 1.699999 7.805564 277 1 0 -7.089347 0.812712 7.388716 278 1 0 -7.089347 2.587286 7.388716 279 6 0 -10.750681 1.699999 -3.003822 280 1 0 -10.847362 2.588904 -2.363316 281 1 0 -10.847362 0.811094 -2.363316 282 6 0 -11.806502 1.699999 -4.095801 283 1 0 -11.705579 2.587235 -4.728395 284 1 0 -12.807850 1.699999 -3.651607 285 1 0 -11.705579 0.812763 -4.728395 286 6 0 -6.034622 1.699999 -5.710256 287 1 0 -5.433387 0.811215 -5.469795 288 1 0 -5.433387 2.588783 -5.469795 289 6 0 -6.443183 1.699999 -7.173110 290 1 0 -5.553520 1.699999 -7.812119 291 1 0 -7.039887 2.587361 -7.405960 292 1 0 -7.039887 0.812637 -7.405960 293 8 0 2.382613 1.699999 -6.301507 294 8 0 2.617389 1.699999 6.301507 295 6 0 1.430328 1.699999 7.093780 296 1 0 0.826407 0.811257 6.860877 297 1 0 0.826407 2.588741 6.860877 298 6 0 1.855257 1.699999 8.551979 299 1 0 2.454185 0.812435 8.778670 300 1 0 0.973219 1.699999 9.201459 301 1 0 2.454185 2.587563 8.778670 302 6 0 3.569673 1.699999 -7.093780 303 1 0 4.173594 2.588741 -6.860877 304 1 0 4.173594 0.811257 -6.860877 305 6 0 3.144744 1.699999 -8.551979 306 1 0 4.026783 1.699999 -9.201459 307 1 0 2.545816 2.587563 -8.778670 308 1 0 2.545816 0.812435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.4 long axis 5.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745603 -1.699999 -2.140381 2 6 0 -3.968738 -1.699999 -2.835913 3 6 0 -3.963958 -1.699999 -4.238706 4 6 0 -2.752203 -1.699999 -4.941665 5 6 0 -1.536803 -1.699999 -4.252764 6 6 0 -1.532698 -1.699999 -2.840662 7 6 0 -0.302726 -1.699999 -2.120620 8 1 0 -8.613053 -1.699999 -2.457635 9 6 0 -8.653538 -1.699999 -1.375914 10 6 0 -8.661911 -1.699999 1.382692 11 6 0 -9.896017 -1.699999 -0.713356 12 6 0 -7.430334 -1.699999 -0.708299 13 6 0 -7.434504 -1.699999 0.722555 14 6 0 -9.900341 -1.699999 0.712430 15 1 0 -8.628643 -1.699999 2.464721 16 6 0 -11.159117 -1.699999 -1.446231 17 6 0 -13.607985 -1.699999 -2.865938 18 6 0 -11.190691 -1.699999 -2.863997 19 6 0 -12.385073 -1.699999 -0.739702 20 6 0 -13.591519 -1.699999 -1.484508 21 6 0 -12.373405 -1.699999 -3.576081 22 1 0 -10.262044 -1.699999 -3.415872 23 1 0 -14.538173 -1.699999 -0.964070 24 6 0 -12.389636 -1.699999 0.722172 25 6 0 -12.397156 -1.699999 3.558416 26 6 0 -13.600961 -1.699999 1.458963 27 6 0 -11.168372 -1.699999 1.436867 28 6 0 -11.209627 -1.699999 2.854438 29 6 0 -13.626858 -1.699999 2.840232 30 1 0 -14.544022 -1.699999 0.932137 31 1 0 -10.284436 -1.699999 3.412182 32 6 0 -6.217139 -1.699999 -1.449183 33 6 0 -5.194359 -1.699999 -2.107839 34 6 0 -6.224158 -1.699999 1.467957 35 6 0 -5.197275 -1.699999 2.120620 36 6 0 -3.967303 -1.699999 2.840662 37 6 0 -1.536043 -1.699999 4.238706 38 6 0 -3.963198 -1.699999 4.252764 39 6 0 -2.754398 -1.699999 2.140381 40 6 0 -1.531262 -1.699999 2.835913 41 6 0 -2.747798 -1.699999 4.941665 42 1 0 -4.910227 -1.699999 4.777153 43 1 0 -2.757842 -1.699999 1.058210 44 1 0 -0.606331 -1.699999 4.796620 45 1 0 -2.742159 -1.699999 -1.058210 46 1 0 -4.893670 -1.699999 -4.796620 47 1 0 -0.589774 -1.699999 -4.777153 48 6 0 0.724157 -1.699999 -1.467957 49 6 0 -0.305642 -1.699999 2.107839 50 6 0 0.717138 -1.699999 1.449183 51 6 0 1.934503 -1.699999 -0.722555 52 6 0 4.396016 -1.699999 0.713356 53 6 0 1.930333 -1.699999 0.708299 54 6 0 3.161911 -1.699999 -1.382692 55 6 0 4.400340 -1.699999 -0.712430 56 6 0 3.153537 -1.699999 1.375914 57 1 0 3.128642 -1.699999 -2.464721 58 1 0 3.113053 -1.699999 2.457635 59 6 0 5.668371 -1.699999 -1.436867 60 6 0 8.126857 -1.699999 -2.840232 61 6 0 6.889635 -1.699999 -0.722172 62 6 0 5.709627 -1.699999 -2.854438 63 6 0 6.897155 -1.699999 -3.558416 64 6 0 8.100960 -1.699999 -1.458963 65 1 0 4.784435 -1.699999 -3.412182 66 1 0 9.044021 -1.699999 -0.932137 67 6 0 5.659117 -1.699999 1.446231 68 6 0 8.107984 -1.699999 2.865938 69 6 0 5.690690 -1.699999 2.863997 70 6 0 6.885072 -1.699999 0.739702 71 6 0 8.091518 -1.699999 1.484508 72 6 0 6.873404 -1.699999 3.576081 73 1 0 4.762043 -1.699999 3.415872 74 1 0 9.038172 -1.699999 0.964070 75 8 0 9.249700 -1.699999 -3.608075 76 8 0 7.012475 -1.699999 -4.914495 77 6 0 5.822627 -1.699999 -5.699815 78 1 0 5.219597 -0.811187 -5.463404 79 1 0 5.219597 -2.588811 -5.463404 80 6 0 6.240965 -1.699999 -7.160036 81 1 0 6.839348 -2.587286 -7.388716 82 1 0 6.839348 -0.812712 -7.388716 83 1 0 5.355935 -1.699999 -7.805564 84 6 0 10.519752 -1.699999 -2.960950 85 1 0 10.611215 -2.588859 -2.319635 86 1 0 10.611215 -0.811139 -2.319635 87 6 0 11.584222 -1.699999 -4.044410 88 1 0 12.581949 -1.699999 -3.592147 89 1 0 11.488536 -0.812742 -4.677817 90 1 0 11.488536 -2.587256 -4.677817 91 8 0 6.980150 -1.699999 4.932243 92 8 0 9.225808 -1.699999 3.641150 93 6 0 5.784623 -1.699999 5.710256 94 1 0 5.183387 -2.588783 5.469795 95 1 0 5.183387 -0.811215 5.469795 96 6 0 10.500681 -1.699999 3.003822 97 1 0 10.597362 -0.811094 2.363316 98 1 0 10.597362 -2.588904 2.363316 99 6 0 11.556502 -1.699999 4.095801 100 1 0 12.557850 -1.699999 3.651607 101 1 0 11.455579 -2.587235 4.728395 102 1 0 11.455579 -0.812763 4.728395 103 6 0 6.193184 -1.699999 7.173110 104 1 0 6.789887 -2.587361 7.405960 105 1 0 5.303521 -1.699999 7.812119 106 1 0 6.789887 -0.812637 7.405960 107 8 0 -12.480150 -1.699999 -4.932243 108 8 0 -14.725809 -1.699999 -3.641150 109 8 0 -12.512476 -1.699999 4.914495 110 8 0 -14.749701 -1.699999 3.608074 111 6 0 -16.019753 -1.699999 2.960950 112 1 0 -16.111216 -2.588859 2.319635 113 1 0 -16.111216 -0.811139 2.319635 114 6 0 -11.322628 -1.699999 5.699815 115 1 0 -10.719598 -2.588811 5.463404 116 1 0 -10.719598 -0.811187 5.463404 117 6 0 -17.084223 -1.699999 4.044410 118 1 0 -16.988537 -2.587256 4.677817 119 1 0 -18.081950 -1.699999 3.592147 120 1 0 -16.988537 -0.812742 4.677817 121 6 0 -11.740966 -1.699999 7.160036 122 1 0 -10.855935 -1.699999 7.805564 123 1 0 -12.339348 -2.587286 7.388716 124 1 0 -12.339348 -0.812712 7.388716 125 6 0 -16.000682 -1.699999 -3.003822 126 1 0 -16.097363 -0.811094 -2.363316 127 1 0 -16.097363 -2.588904 -2.363316 128 6 0 -17.056503 -1.699999 -4.095801 129 1 0 -16.955580 -0.812763 -4.728395 130 1 0 -18.057851 -1.699999 -3.651607 131 1 0 -16.955580 -2.587235 -4.728395 132 6 0 -11.284623 -1.699999 -5.710256 133 1 0 -10.683388 -2.588783 -5.469795 134 1 0 -10.683388 -0.811215 -5.469795 135 6 0 -11.693184 -1.699999 -7.173110 136 1 0 -10.803521 -1.699999 -7.812119 137 1 0 -12.289888 -0.812637 -7.405960 138 1 0 -12.289888 -2.587361 -7.405960 139 8 0 -2.867388 -1.699999 -6.301507 140 8 0 -2.632612 -1.699999 6.301507 141 6 0 -3.819673 -1.699999 7.093780 142 1 0 -4.423594 -2.588741 6.860877 143 1 0 -4.423594 -0.811257 6.860877 144 6 0 -3.394744 -1.699999 8.551979 145 1 0 -2.795816 -2.587563 8.778670 146 1 0 -4.276782 -1.699999 9.201459 147 1 0 -2.795816 -0.812435 8.778670 148 6 0 -1.680328 -1.699999 -7.093780 149 1 0 -1.076407 -0.811257 -6.860877 150 1 0 -1.076407 -2.588741 -6.860877 151 6 0 -2.105257 -1.699999 -8.551979 152 1 0 -1.223218 -1.699999 -9.201459 153 1 0 -2.704185 -0.812435 -8.778670 154 1 0 -2.704185 -2.587563 -8.778670 155 6 0 2.754398 1.699999 -2.140381 156 6 0 1.531262 1.699999 -2.835913 157 6 0 1.536043 1.699999 -4.238706 158 6 0 2.747798 1.699999 -4.941665 159 6 0 3.963198 1.699999 -4.252764 160 6 0 3.967303 1.699999 -2.840662 161 6 0 5.197275 1.699999 -2.120620 162 1 0 -3.113053 1.699999 -2.457635 163 6 0 -3.153537 1.699999 -1.375914 164 6 0 -3.161911 1.699999 1.382692 165 6 0 -4.396016 1.699999 -0.713356 166 6 0 -1.930333 1.699999 -0.708299 167 6 0 -1.934503 1.699999 0.722555 168 6 0 -4.400340 1.699999 0.712430 169 1 0 -3.128642 1.699999 2.464721 170 6 0 -5.659117 1.699999 -1.446231 171 6 0 -8.107984 1.699999 -2.865938 172 6 0 -5.690690 1.699999 -2.863997 173 6 0 -6.885072 1.699999 -0.739702 174 6 0 -8.091518 1.699999 -1.484508 175 6 0 -6.873404 1.699999 -3.576081 176 1 0 -4.762043 1.699999 -3.415872 177 1 0 -9.038172 1.699999 -0.964070 178 6 0 -6.889635 1.699999 0.722172 179 6 0 -6.897155 1.699999 3.558416 180 6 0 -8.100960 1.699999 1.458963 181 6 0 -5.668371 1.699999 1.436867 182 6 0 -5.709627 1.699999 2.854438 183 6 0 -8.126857 1.699999 2.840232 184 1 0 -9.044021 1.699999 0.932137 185 1 0 -4.784435 1.699999 3.412182 186 6 0 -0.717138 1.699999 -1.449183 187 6 0 0.305642 1.699999 -2.107839 188 6 0 -0.724157 1.699999 1.467957 189 6 0 0.302726 1.699999 2.120620 190 6 0 1.532698 1.699999 2.840662 191 6 0 3.963958 1.699999 4.238706 192 6 0 1.536803 1.699999 4.252764 193 6 0 2.745603 1.699999 2.140381 194 6 0 3.968738 1.699999 2.835913 195 6 0 2.752203 1.699999 4.941665 196 1 0 0.589774 1.699999 4.777153 197 1 0 2.742159 1.699999 1.058210 198 1 0 4.893670 1.699999 4.796620 199 1 0 2.757842 1.699999 -1.058210 200 1 0 0.606331 1.699999 -4.796620 201 1 0 4.910227 1.699999 -4.777153 202 6 0 6.224158 1.699999 -1.467957 203 6 0 5.194359 1.699999 2.107839 204 6 0 6.217139 1.699999 1.449183 205 6 0 7.434504 1.699999 -0.722555 206 6 0 9.896017 1.699999 0.713356 207 6 0 7.430334 1.699999 0.708299 208 6 0 8.661911 1.699999 -1.382692 209 6 0 9.900341 1.699999 -0.712430 210 6 0 8.653538 1.699999 1.375914 211 1 0 8.628643 1.699999 -2.464721 212 1 0 8.613053 1.699999 2.457635 213 6 0 11.168372 1.699999 -1.436867 214 6 0 13.626858 1.699999 -2.840232 215 6 0 12.389636 1.699999 -0.722172 216 6 0 11.209627 1.699999 -2.854438 217 6 0 12.397156 1.699999 -3.558416 218 6 0 13.600961 1.699999 -1.458963 219 1 0 10.284436 1.699999 -3.412182 220 1 0 14.544022 1.699999 -0.932137 221 6 0 11.159117 1.699999 1.446231 222 6 0 13.607985 1.699999 2.865938 223 6 0 11.190691 1.699999 2.863997 224 6 0 12.385073 1.699999 0.739702 225 6 0 13.591519 1.699999 1.484508 226 6 0 12.373405 1.699999 3.576081 227 1 0 10.262044 1.699999 3.415872 228 1 0 14.538173 1.699999 0.964070 229 8 0 14.749701 1.699999 -3.608074 230 8 0 12.512476 1.699999 -4.914495 231 6 0 11.322628 1.699999 -5.699815 232 1 0 10.719598 2.588811 -5.463404 233 1 0 10.719598 0.811187 -5.463404 234 6 0 11.740966 1.699999 -7.160036 235 1 0 12.339348 0.812712 -7.388716 236 1 0 12.339348 2.587286 -7.388716 237 1 0 10.855935 1.699999 -7.805564 238 6 0 16.019753 1.699999 -2.960950 239 1 0 16.111216 0.811139 -2.319635 240 1 0 16.111216 2.588859 -2.319635 241 6 0 17.084223 1.699999 -4.044410 242 1 0 18.081950 1.699999 -3.592147 243 1 0 16.988537 2.587256 -4.677817 244 1 0 16.988537 0.812742 -4.677817 245 8 0 12.480150 1.699999 4.932243 246 8 0 14.725809 1.699999 3.641150 247 6 0 11.284623 1.699999 5.710256 248 1 0 10.683388 0.811215 5.469795 249 1 0 10.683388 2.588783 5.469795 250 6 0 16.000682 1.699999 3.003822 251 1 0 16.097363 2.588904 2.363316 252 1 0 16.097363 0.811094 2.363316 253 6 0 17.056503 1.699999 4.095801 254 1 0 18.057851 1.699999 3.651607 255 1 0 16.955580 0.812763 4.728395 256 1 0 16.955580 2.587235 4.728395 257 6 0 11.693184 1.699999 7.173110 258 1 0 12.289888 0.812637 7.405960 259 1 0 10.803521 1.699999 7.812119 260 1 0 12.289888 2.587361 7.405960 261 8 0 -6.980150 1.699999 -4.932243 262 8 0 -9.225808 1.699999 -3.641150 263 8 0 -7.012475 1.699999 4.914495 264 8 0 -9.249700 1.699999 3.608075 265 6 0 -10.519752 1.699999 2.960950 266 1 0 -10.611215 0.811139 2.319635 267 1 0 -10.611215 2.588859 2.319635 268 6 0 -5.822627 1.699999 5.699815 269 1 0 -5.219597 0.811187 5.463404 270 1 0 -5.219597 2.588811 5.463404 271 6 0 -11.584222 1.699999 4.044410 272 1 0 -11.488536 0.812742 4.677817 273 1 0 -12.581949 1.699999 3.592147 274 1 0 -11.488536 2.587256 4.677817 275 6 0 -6.240965 1.699999 7.160036 276 1 0 -5.355935 1.699999 7.805564 277 1 0 -6.839348 0.812712 7.388716 278 1 0 -6.839348 2.587286 7.388716 279 6 0 -10.500681 1.699999 -3.003822 280 1 0 -10.597362 2.588904 -2.363316 281 1 0 -10.597362 0.811094 -2.363316 282 6 0 -11.556502 1.699999 -4.095801 283 1 0 -11.455579 2.587235 -4.728395 284 1 0 -12.557850 1.699999 -3.651607 285 1 0 -11.455579 0.812763 -4.728395 286 6 0 -5.784623 1.699999 -5.710256 287 1 0 -5.183387 0.811215 -5.469795 288 1 0 -5.183387 2.588783 -5.469795 289 6 0 -6.193184 1.699999 -7.173110 290 1 0 -5.303521 1.699999 -7.812119 291 1 0 -6.789887 2.587361 -7.405960 292 1 0 -6.789887 0.812637 -7.405960 293 8 0 2.632612 1.699999 -6.301507 294 8 0 2.867388 1.699999 6.301507 295 6 0 1.680328 1.699999 7.093780 296 1 0 1.076407 0.811257 6.860877 297 1 0 1.076407 2.588741 6.860877 298 6 0 2.105257 1.699999 8.551979 299 1 0 2.704185 0.812435 8.778670 300 1 0 1.223218 1.699999 9.201459 301 1 0 2.704185 2.587563 8.778670 302 6 0 3.819673 1.699999 -7.093780 303 1 0 4.423594 2.588741 -6.860877 304 1 0 4.423594 0.811257 -6.860877 305 6 0 3.394744 1.699999 -8.551979 306 1 0 4.276782 1.699999 -9.201459 307 1 0 2.795816 2.587563 -8.778670 308 1 0 2.795816 0.812435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.4 long axis 6.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995602 -1.700000 -2.140381 2 6 0 -4.218738 -1.700000 -2.835913 3 6 0 -4.213957 -1.700000 -4.238706 4 6 0 -3.002202 -1.700000 -4.941665 5 6 0 -1.786802 -1.700000 -4.252764 6 6 0 -1.782698 -1.700000 -2.840662 7 6 0 -0.552726 -1.700000 -2.120620 8 1 0 -8.863053 -1.700000 -2.457635 9 6 0 -8.903538 -1.700000 -1.375914 10 6 0 -8.911911 -1.700000 1.382692 11 6 0 -10.146016 -1.700000 -0.713356 12 6 0 -7.680334 -1.700000 -0.708299 13 6 0 -7.684504 -1.700000 0.722555 14 6 0 -10.150341 -1.700000 0.712430 15 1 0 -8.878643 -1.700000 2.464721 16 6 0 -11.409117 -1.700000 -1.446231 17 6 0 -13.857985 -1.700000 -2.865938 18 6 0 -11.440691 -1.700000 -2.863997 19 6 0 -12.635073 -1.700000 -0.739702 20 6 0 -13.841519 -1.700000 -1.484508 21 6 0 -12.623405 -1.700000 -3.576081 22 1 0 -10.512044 -1.700000 -3.415872 23 1 0 -14.788172 -1.700000 -0.964070 24 6 0 -12.639635 -1.700000 0.722172 25 6 0 -12.647156 -1.700000 3.558416 26 6 0 -13.850960 -1.700000 1.458963 27 6 0 -11.418371 -1.700000 1.436867 28 6 0 -11.459627 -1.700000 2.854438 29 6 0 -13.876858 -1.700000 2.840232 30 1 0 -14.794021 -1.700000 0.932137 31 1 0 -10.534435 -1.700000 3.412182 32 6 0 -6.467138 -1.700000 -1.449183 33 6 0 -5.444359 -1.700000 -2.107839 34 6 0 -6.474157 -1.700000 1.467957 35 6 0 -5.447274 -1.700000 2.120620 36 6 0 -4.217302 -1.700000 2.840662 37 6 0 -1.786043 -1.700000 4.238706 38 6 0 -4.213198 -1.700000 4.252764 39 6 0 -3.004398 -1.700000 2.140381 40 6 0 -1.781262 -1.700000 2.835913 41 6 0 -2.997798 -1.700000 4.941665 42 1 0 -5.160227 -1.700000 4.777153 43 1 0 -3.007841 -1.700000 1.058210 44 1 0 -0.856331 -1.700000 4.796620 45 1 0 -2.992159 -1.700000 -1.058210 46 1 0 -5.143669 -1.700000 -4.796620 47 1 0 -0.839773 -1.700000 -4.777153 48 6 0 0.474157 -1.700000 -1.467957 49 6 0 -0.555641 -1.700000 2.107839 50 6 0 0.467138 -1.700000 1.449183 51 6 0 1.684504 -1.700000 -0.722555 52 6 0 4.146016 -1.700000 0.713356 53 6 0 1.680334 -1.700000 0.708299 54 6 0 2.911911 -1.700000 -1.382692 55 6 0 4.150341 -1.700000 -0.712430 56 6 0 2.903538 -1.700000 1.375914 57 1 0 2.878643 -1.700000 -2.464721 58 1 0 2.863053 -1.700000 2.457635 59 6 0 5.418371 -1.700000 -1.436867 60 6 0 7.876858 -1.700000 -2.840232 61 6 0 6.639635 -1.700000 -0.722172 62 6 0 5.459627 -1.700000 -2.854438 63 6 0 6.647156 -1.700000 -3.558416 64 6 0 7.850960 -1.700000 -1.458963 65 1 0 4.534435 -1.700000 -3.412182 66 1 0 8.794021 -1.700000 -0.932137 67 6 0 5.409117 -1.700000 1.446231 68 6 0 7.857985 -1.700000 2.865938 69 6 0 5.440691 -1.700000 2.863997 70 6 0 6.635073 -1.700000 0.739702 71 6 0 7.841519 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-5.469795 289 6 0 -5.943184 1.700000 -7.173110 290 1 0 -5.053521 1.700000 -7.812119 291 1 0 -6.539888 2.587362 -7.405960 292 1 0 -6.539888 0.812638 -7.405960 293 8 0 2.882612 1.700000 -6.301507 294 8 0 3.117388 1.700000 6.301507 295 6 0 1.930328 1.700000 7.093780 296 1 0 1.326407 0.811258 6.860877 297 1 0 1.326407 2.588742 6.860877 298 6 0 2.355256 1.700000 8.551979 299 1 0 2.954184 0.812436 8.778670 300 1 0 1.473218 1.700000 9.201459 301 1 0 2.954184 2.587564 8.778670 302 6 0 4.069672 1.700000 -7.093780 303 1 0 4.673593 2.588742 -6.860877 304 1 0 4.673593 0.811258 -6.860877 305 6 0 3.644744 1.700000 -8.551979 306 1 0 4.526782 1.700000 -9.201459 307 1 0 3.045816 2.587564 -8.778670 308 1 0 3.045816 0.812436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 long axis 00 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140320 -0.016833 1.750000 2 6 0 -2.842946 1.202241 1.750000 3 6 0 -4.245688 1.189310 1.750000 4 6 0 -4.941595 -0.026509 1.750000 5 6 0 -4.245643 -1.237886 1.750000 6 6 0 -2.833541 -1.233786 1.750000 7 6 0 -2.106366 -2.459554 1.750000 8 1 0 -2.491658 5.848675 1.750000 9 6 0 -1.410191 5.895444 1.750000 10 6 0 1.348320 5.919845 1.750000 11 6 0 -0.754863 7.141751 1.750000 12 6 0 -0.735480 4.676139 1.750000 13 6 0 0.695325 4.688623 1.750000 14 6 0 0.670874 7.154359 1.750000 15 1 0 2.430524 5.892864 1.750000 16 6 0 -1.495064 8.400572 1.750000 17 6 0 -2.928976 10.841150 1.750000 18 6 0 -2.912989 8.423908 1.750000 19 6 0 -0.795670 9.630612 1.750000 20 6 0 -1.547473 10.832710 1.750000 21 6 0 -3.631933 9.602465 1.750000 22 1 0 -3.459460 7.492070 1.750000 23 1 0 -1.032544 11.782372 1.750000 24 6 0 0.666153 9.643668 1.750000 25 6 0 3.502305 9.667668 1.750000 26 6 0 1.395894 10.859254 1.750000 27 6 0 1.387932 8.426578 1.750000 28 6 0 2.805239 8.476069 1.750000 29 6 0 2.776988 10.893176 1.750000 30 1 0 0.863597 11.799238 1.750000 31 1 0 3.368349 7.554133 1.750000 32 6 0 -1.469303 3.458660 1.750000 33 6 0 -2.122006 2.432071 1.750000 34 6 0 1.447747 3.482628 1.750000 35 6 0 2.106366 2.459554 1.750000 36 6 0 2.833541 1.233786 1.750000 37 6 0 4.245688 -1.189310 1.750000 38 6 0 4.245643 1.237886 1.750000 39 6 0 2.140320 0.016833 1.750000 40 6 0 2.842946 -1.202241 1.750000 41 6 0 4.941595 0.026509 1.750000 42 1 0 4.764522 2.187946 1.750000 43 1 0 1.058147 0.013990 1.750000 44 1 0 4.808994 -2.115764 1.750000 45 1 0 -1.058147 -0.013990 1.750000 46 1 0 -4.808994 2.115764 1.750000 47 1 0 -4.764522 -2.187946 1.750000 48 6 0 -1.447747 -3.482628 1.750000 49 6 0 2.122006 -2.432071 1.750000 50 6 0 1.469303 -3.458660 1.750000 51 6 0 -0.695325 -4.688623 1.750000 52 6 0 0.754863 -7.141751 1.750000 53 6 0 0.735480 -4.676139 1.750000 54 6 0 -1.348320 -5.919845 1.750000 55 6 0 -0.670874 -7.154359 1.750000 56 6 0 1.410191 -5.895444 1.750000 57 1 0 -2.430524 -5.892864 1.750000 58 1 0 2.491658 -5.848675 1.750000 59 6 0 -1.387932 -8.426578 1.750000 60 6 0 -2.776988 -10.893176 1.750000 61 6 0 -0.666153 -9.643668 1.750000 62 6 0 -2.805239 -8.476069 1.750000 63 6 0 -3.502305 -9.667668 1.750000 64 6 0 -1.395894 -10.859254 1.750000 65 1 0 -3.368349 -7.554133 1.750000 66 1 0 -0.863597 -11.799238 1.750000 67 6 0 1.495064 -8.400572 1.750000 68 6 0 2.928976 -10.841150 1.750000 69 6 0 2.912989 -8.423908 1.750000 70 6 0 0.795670 -9.630612 1.750000 71 6 0 1.547473 -10.832710 1.750000 72 6 0 3.631933 -9.602465 1.750000 73 1 0 3.459460 -7.492070 1.750000 74 1 0 1.032544 -11.782372 1.750000 75 8 0 -3.538294 -12.020461 1.750000 76 8 0 -4.857691 -9.790865 1.750000 77 6 0 -5.649911 -8.605599 1.750000 78 1 0 -5.417007 -8.001206 0.861188 79 1 0 -5.417007 -8.001206 2.638812 80 6 0 -7.107676 -9.032414 1.750000 81 1 0 -7.332876 -9.632115 2.637287 82 1 0 -7.332876 -9.632115 0.862713 83 1 0 -7.758336 -8.151149 1.750000 84 6 0 -2.883802 -13.286732 1.750000 85 1 0 -2.241966 -13.374467 2.638860 86 1 0 -2.241966 -13.374467 0.861140 87 6 0 -3.961058 -14.357479 1.750000 88 1 0 -3.503007 -15.352562 1.750000 89 1 0 -4.595011 -14.265475 0.862743 90 1 0 -4.595011 -14.265475 2.637257 91 8 0 4.988693 -9.701329 1.750000 92 8 0 3.710670 -11.954451 1.750000 93 6 0 5.759747 -8.501302 1.750000 94 1 0 5.515797 -7.901473 2.638784 95 1 0 5.515797 -7.901473 0.861216 96 6 0 3.080759 -13.233005 1.750000 97 1 0 2.440826 -13.333406 0.861095 98 1 0 2.440826 -13.333406 2.638905 99 6 0 4.178854 -14.282464 1.750000 100 1 0 3.740485 -15.286376 1.750000 101 1 0 4.810851 -14.177867 2.637236 102 1 0 4.810851 -14.177867 0.862764 103 6 0 7.224949 -8.901357 1.750000 104 1 0 7.461262 -9.496697 2.637362 105 1 0 7.858779 -8.007996 1.750000 106 1 0 7.461262 -9.496697 0.862638 107 8 0 -4.988693 9.701329 1.750000 108 8 0 -3.710670 11.954451 1.750000 109 8 0 4.857691 9.790865 1.750000 110 8 0 3.538294 12.020461 1.750000 111 6 0 2.883802 13.286732 1.750000 112 1 0 2.241966 13.374467 2.638860 113 1 0 2.241966 13.374467 0.861140 114 6 0 5.649911 8.605599 1.750000 115 1 0 5.417007 8.001206 2.638812 116 1 0 5.417007 8.001206 0.861188 117 6 0 3.961058 14.357479 1.750000 118 1 0 4.595011 14.265475 2.637257 119 1 0 3.503007 15.352562 1.750000 120 1 0 4.595011 14.265475 0.862743 121 6 0 7.107676 9.032414 1.750000 122 1 0 7.758336 8.151149 1.750000 123 1 0 7.332876 9.632115 2.637287 124 1 0 7.332876 9.632115 0.862713 125 6 0 -3.080759 13.233005 1.750000 126 1 0 -2.440826 13.333406 0.861095 127 1 0 -2.440826 13.333406 2.638905 128 6 0 -4.178854 14.282464 1.750000 129 1 0 -4.810851 14.177867 0.862764 130 1 0 -3.740485 15.286376 1.750000 131 1 0 -4.810851 14.177867 2.637236 132 6 0 -5.759747 8.501302 1.750000 133 1 0 -5.515797 7.901473 2.638784 134 1 0 -5.515797 7.901473 0.861216 135 6 0 -7.224949 8.901357 1.750000 136 1 0 -7.858779 8.007996 1.750000 137 1 0 -7.461262 9.496697 0.862638 138 1 0 -7.461262 9.496697 2.637362 139 8 0 -6.302082 0.080774 1.750000 140 8 0 6.302082 -0.080774 1.750000 141 6 0 7.087446 1.110870 1.750000 142 1 0 6.851037 1.713427 2.638742 143 1 0 6.851037 1.713427 0.861258 144 6 0 8.548088 0.694421 1.750000 145 1 0 8.778255 0.096820 2.637564 146 1 0 9.192433 1.580218 1.750000 147 1 0 8.778255 0.096820 0.862436 148 6 0 -7.087446 -1.110870 1.750000 149 1 0 -6.851037 -1.713427 0.861258 150 1 0 -6.851037 -1.713427 2.638742 151 6 0 -8.548088 -0.694421 1.750000 152 1 0 -9.192433 -1.580218 1.750000 153 1 0 -8.778255 -0.096820 0.862436 154 1 0 -8.778255 -0.096820 2.637564 155 6 0 -2.140320 -0.016833 -1.750000 156 6 0 -2.842946 1.202241 -1.750000 157 6 0 -4.245688 1.189310 -1.750000 158 6 0 -4.941595 -0.026509 -1.750000 159 6 0 -4.245643 -1.237886 -1.750000 160 6 0 -2.833541 -1.233786 -1.750000 161 6 0 -2.106366 -2.459554 -1.750000 162 1 0 -2.491658 5.848675 -1.750000 163 6 0 -1.410191 5.895444 -1.750000 164 6 0 1.348320 5.919845 -1.750000 165 6 0 -0.754863 7.141751 -1.750000 166 6 0 -0.735480 4.676139 -1.750000 167 6 0 0.695325 4.688623 -1.750000 168 6 0 0.670874 7.154359 -1.750000 169 1 0 2.430524 5.892864 -1.750000 170 6 0 -1.495064 8.400572 -1.750000 171 6 0 -2.928976 10.841150 -1.750000 172 6 0 -2.912989 8.423908 -1.750000 173 6 0 -0.795670 9.630612 -1.750000 174 6 0 -1.547473 10.832710 -1.750000 175 6 0 -3.631933 9.602465 -1.750000 176 1 0 -3.459460 7.492070 -1.750000 177 1 0 -1.032544 11.782372 -1.750000 178 6 0 0.666153 9.643668 -1.750000 179 6 0 3.502305 9.667668 -1.750000 180 6 0 1.395894 10.859254 -1.750000 181 6 0 1.387932 8.426578 -1.750000 182 6 0 2.805239 8.476069 -1.750000 183 6 0 2.776988 10.893176 -1.750000 184 1 0 0.863597 11.799238 -1.750000 185 1 0 3.368349 7.554133 -1.750000 186 6 0 -1.469303 3.458660 -1.750000 187 6 0 -2.122006 2.432071 -1.750000 188 6 0 1.447747 3.482628 -1.750000 189 6 0 2.106366 2.459554 -1.750000 190 6 0 2.833541 1.233786 -1.750000 191 6 0 4.245688 -1.189310 -1.750000 192 6 0 4.245643 1.237886 -1.750000 193 6 0 2.140320 0.016833 -1.750000 194 6 0 2.842946 -1.202241 -1.750000 195 6 0 4.941595 0.026509 -1.750000 196 1 0 4.764522 2.187946 -1.750000 197 1 0 1.058147 0.013990 -1.750000 198 1 0 4.808994 -2.115764 -1.750000 199 1 0 -1.058147 -0.013990 -1.750000 200 1 0 -4.808994 2.115764 -1.750000 201 1 0 -4.764522 -2.187946 -1.750000 202 6 0 -1.447747 -3.482628 -1.750000 203 6 0 2.122006 -2.432071 -1.750000 204 6 0 1.469303 -3.458660 -1.750000 205 6 0 -0.695325 -4.688623 -1.750000 206 6 0 0.754863 -7.141751 -1.750000 207 6 0 0.735480 -4.676139 -1.750000 208 6 0 -1.348320 -5.919845 -1.750000 209 6 0 -0.670874 -7.154359 -1.750000 210 6 0 1.410191 -5.895444 -1.750000 211 1 0 -2.430524 -5.892864 -1.750000 212 1 0 2.491658 -5.848675 -1.750000 213 6 0 -1.387932 -8.426578 -1.750000 214 6 0 -2.776988 -10.893176 -1.750000 215 6 0 -0.666153 -9.643668 -1.750000 216 6 0 -2.805239 -8.476069 -1.750000 217 6 0 -3.502305 -9.667668 -1.750000 218 6 0 -1.395894 -10.859254 -1.750000 219 1 0 -3.368349 -7.554133 -1.750000 220 1 0 -0.863597 -11.799238 -1.750000 221 6 0 1.495064 -8.400572 -1.750000 222 6 0 2.928976 -10.841150 -1.750000 223 6 0 2.912989 -8.423908 -1.750000 224 6 0 0.795670 -9.630612 -1.750000 225 6 0 1.547473 -10.832710 -1.750000 226 6 0 3.631933 -9.602465 -1.750000 227 1 0 3.459460 -7.492070 -1.750000 228 1 0 1.032544 -11.782372 -1.750000 229 8 0 -3.538294 -12.020461 -1.750000 230 8 0 -4.857691 -9.790865 -1.750000 231 6 0 -5.649911 -8.605599 -1.750000 232 1 0 -5.417007 -8.001206 -2.638812 233 1 0 -5.417007 -8.001206 -0.861188 234 6 0 -7.107676 -9.032414 -1.750000 235 1 0 -7.332876 -9.632115 -0.862713 236 1 0 -7.332876 -9.632115 -2.637287 237 1 0 -7.758336 -8.151149 -1.750000 238 6 0 -2.883802 -13.286732 -1.750000 239 1 0 -2.241966 -13.374467 -0.861140 240 1 0 -2.241966 -13.374467 -2.638860 241 6 0 -3.961058 -14.357479 -1.750000 242 1 0 -3.503007 -15.352562 -1.750000 243 1 0 -4.595011 -14.265475 -2.637257 244 1 0 -4.595011 -14.265475 -0.862743 245 8 0 4.988693 -9.701329 -1.750000 246 8 0 3.710670 -11.954451 -1.750000 247 6 0 5.759747 -8.501302 -1.750000 248 1 0 5.515797 -7.901473 -0.861216 249 1 0 5.515797 -7.901473 -2.638784 250 6 0 3.080759 -13.233005 -1.750000 251 1 0 2.440826 -13.333406 -2.638905 252 1 0 2.440826 -13.333406 -0.861095 253 6 0 4.178854 -14.282464 -1.750000 254 1 0 3.740485 -15.286376 -1.750000 255 1 0 4.810851 -14.177867 -0.862764 256 1 0 4.810851 -14.177867 -2.637236 257 6 0 7.224949 -8.901357 -1.750000 258 1 0 7.461262 -9.496697 -0.862638 259 1 0 7.858779 -8.007996 -1.750000 260 1 0 7.461262 -9.496697 -2.637362 261 8 0 -4.988693 9.701329 -1.750000 262 8 0 -3.710670 11.954451 -1.750000 263 8 0 4.857691 9.790865 -1.750000 264 8 0 3.538294 12.020461 -1.750000 265 6 0 2.883802 13.286732 -1.750000 266 1 0 2.241966 13.374467 -0.861140 267 1 0 2.241966 13.374467 -2.638860 268 6 0 5.649911 8.605599 -1.750000 269 1 0 5.417007 8.001206 -0.861188 270 1 0 5.417007 8.001206 -2.638812 271 6 0 3.961058 14.357479 -1.750000 272 1 0 4.595011 14.265475 -0.862743 273 1 0 3.503007 15.352562 -1.750000 274 1 0 4.595011 14.265475 -2.637257 275 6 0 7.107676 9.032414 -1.750000 276 1 0 7.758336 8.151149 -1.750000 277 1 0 7.332876 9.632115 -0.862713 278 1 0 7.332876 9.632115 -2.637287 279 6 0 -3.080759 13.233005 -1.750000 280 1 0 -2.440826 13.333406 -2.638905 281 1 0 -2.440826 13.333406 -0.861095 282 6 0 -4.178854 14.282464 -1.750000 283 1 0 -4.810851 14.177867 -2.637236 284 1 0 -3.740485 15.286376 -1.750000 285 1 0 -4.810851 14.177867 -0.862764 286 6 0 -5.759747 8.501302 -1.750000 287 1 0 -5.515797 7.901473 -0.861216 288 1 0 -5.515797 7.901473 -2.638784 289 6 0 -7.224949 8.901357 -1.750000 290 1 0 -7.858779 8.007996 -1.750000 291 1 0 -7.461262 9.496697 -2.637362 292 1 0 -7.461262 9.496697 -0.862638 293 8 0 -6.302082 0.080774 -1.750000 294 8 0 6.302082 -0.080774 -1.750000 295 6 0 7.087446 1.110870 -1.750000 296 1 0 6.851037 1.713427 -0.861258 297 1 0 6.851037 1.713427 -2.638742 298 6 0 8.548088 0.694421 -1.750000 299 1 0 8.778255 0.096820 -0.862436 300 1 0 9.192433 1.580218 -1.750000 301 1 0 8.778255 0.096820 -2.637564 302 6 0 -7.087446 -1.110870 -1.750000 303 1 0 -6.851037 -1.713427 -2.638742 304 1 0 -6.851037 -1.713427 -0.861258 305 6 0 -8.548088 -0.694421 -1.750000 306 1 0 -9.192433 -1.580218 -1.750000 307 1 0 -8.778255 -0.096820 -2.637564 308 1 0 -8.778255 -0.096820 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 long axis 05 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245602 -1.750000 -2.140381 2 6 0 -1.468738 -1.750000 -2.835913 3 6 0 -1.463957 -1.750000 -4.238706 4 6 0 -0.252202 -1.750000 -4.941665 5 6 0 0.963198 -1.750000 -4.252764 6 6 0 0.967302 -1.750000 -2.840662 7 6 0 2.197274 -1.750000 -2.120620 8 1 0 -6.113053 -1.750000 -2.457635 9 6 0 -6.153538 -1.750000 -1.375914 10 6 0 -6.161911 -1.750000 1.382692 11 6 0 -7.396016 -1.750000 -0.713356 12 6 0 -4.930334 -1.750000 -0.708299 13 6 0 -4.934504 -1.750000 0.722555 14 6 0 -7.400341 -1.750000 0.712430 15 1 0 -6.128643 -1.750000 2.464721 16 6 0 -8.659117 -1.750000 -1.446231 17 6 0 -11.107985 -1.750000 -2.865938 18 6 0 -8.690691 -1.750000 -2.863997 19 6 0 -9.885073 -1.750000 -0.739702 20 6 0 -11.091519 -1.750000 -1.484508 21 6 0 -9.873405 -1.750000 -3.576081 22 1 0 -7.762044 -1.750000 -3.415872 23 1 0 -12.038172 -1.750000 -0.964070 24 6 0 -9.889635 -1.750000 0.722172 25 6 0 -9.897156 -1.750000 3.558416 26 6 0 -11.100960 -1.750000 1.458963 27 6 0 -8.668371 -1.750000 1.436867 28 6 0 -8.709627 -1.750000 2.854438 29 6 0 -11.126858 -1.750000 2.840232 30 1 0 -12.044021 -1.750000 0.932137 31 1 0 -7.784435 -1.750000 3.412182 32 6 0 -3.717138 -1.750000 -1.449183 33 6 0 -2.694359 -1.750000 -2.107840 34 6 0 -3.724157 -1.750000 1.467957 35 6 0 -2.697274 -1.750000 2.120620 36 6 0 -1.467302 -1.750000 2.840662 37 6 0 0.963957 -1.750000 4.238706 38 6 0 -1.463198 -1.750000 4.252764 39 6 0 -0.254398 -1.750000 2.140381 40 6 0 0.968738 -1.750000 2.835913 41 6 0 -0.247798 -1.750000 4.941665 42 1 0 -2.410227 -1.750000 4.777153 43 1 0 -0.257841 -1.750000 1.058210 44 1 0 1.893669 -1.750000 4.796620 45 1 0 -0.242159 -1.750000 -1.058210 46 1 0 -2.393669 -1.750000 -4.796620 47 1 0 1.910227 -1.750000 -4.777153 48 6 0 3.224157 -1.750000 -1.467957 49 6 0 2.194359 -1.750000 2.107839 50 6 0 3.217138 -1.750000 1.449183 51 6 0 4.434504 -1.750000 -0.722555 52 6 0 6.896016 -1.750000 0.713356 53 6 0 4.430334 -1.750000 0.708299 54 6 0 5.661911 -1.750000 -1.382692 55 6 0 6.900341 -1.750000 -0.712430 56 6 0 5.653538 -1.750000 1.375914 57 1 0 5.628643 -1.750000 -2.464721 58 1 0 5.613053 -1.750000 2.457635 59 6 0 8.168371 -1.750000 -1.436867 60 6 0 10.626858 -1.750000 -2.840232 61 6 0 9.389635 -1.750000 -0.722172 62 6 0 8.209627 -1.750000 -2.854438 63 6 0 9.397156 -1.750000 -3.558416 64 6 0 10.600960 -1.750000 -1.458963 65 1 0 7.284435 -1.750000 -3.412182 66 1 0 11.544021 -1.750000 -0.932137 67 6 0 8.159117 -1.750000 1.446231 68 6 0 10.607985 -1.750000 2.865938 69 6 0 8.190691 -1.750000 2.863997 70 6 0 9.385073 -1.750000 0.739702 71 6 0 10.591519 -1.750000 1.484508 72 6 0 9.373405 -1.750000 3.576081 73 1 0 7.262043 -1.750000 3.415872 74 1 0 11.538172 -1.750000 0.964070 75 8 0 11.749701 -1.750000 -3.608075 76 8 0 9.512476 -1.750000 -4.914495 77 6 0 8.322627 -1.750000 -5.699815 78 1 0 7.719598 -0.861188 -5.463404 79 1 0 7.719598 -2.638812 -5.463404 80 6 0 8.740965 -1.750000 -7.160036 81 1 0 9.339348 -2.637287 -7.388716 82 1 0 9.339348 -0.862713 -7.388716 83 1 0 7.855935 -1.750000 -7.805564 84 6 0 13.019753 -1.750000 -2.960950 85 1 0 13.111216 -2.638860 -2.319635 86 1 0 13.111216 -0.861140 -2.319635 87 6 0 14.084223 -1.750000 -4.044410 88 1 0 15.081950 -1.750000 -3.592147 89 1 0 13.988537 -0.862743 -4.677817 90 1 0 13.988537 -2.637257 -4.677817 91 8 0 9.480150 -1.750000 4.932243 92 8 0 11.725808 -1.750000 3.641150 93 6 0 8.284623 -1.750000 5.710256 94 1 0 7.683387 -2.638784 5.469795 95 1 0 7.683387 -0.861216 5.469795 96 6 0 13.000681 -1.750000 3.003822 97 1 0 13.097362 -0.861095 2.363316 98 1 0 13.097362 -2.638905 2.363316 99 6 0 14.056502 -1.750000 4.095801 100 1 0 15.057851 -1.750000 3.651607 101 1 0 13.955579 -2.637236 4.728395 102 1 0 13.955579 -0.862764 4.728395 103 6 0 8.693184 -1.750000 7.173110 104 1 0 9.289888 -2.637362 7.405960 105 1 0 7.803521 -1.750000 7.812119 106 1 0 9.289888 -0.862638 7.405960 107 8 0 -9.980150 -1.750000 -4.932243 108 8 0 -12.225808 -1.750000 -3.641150 109 8 0 -10.012476 -1.750000 4.914495 110 8 0 -12.249701 -1.750000 3.608074 111 6 0 -13.519753 -1.750000 2.960950 112 1 0 -13.611216 -2.638860 2.319635 113 1 0 -13.611216 -0.861140 2.319635 114 6 0 -8.822628 -1.750000 5.699815 115 1 0 -8.219598 -2.638812 5.463404 116 1 0 -8.219598 -0.861188 5.463404 117 6 0 -14.584223 -1.750000 4.044410 118 1 0 -14.488537 -2.637257 4.677817 119 1 0 -15.581950 -1.750000 3.592147 120 1 0 -14.488537 -0.862743 4.677817 121 6 0 -9.240965 -1.750000 7.160036 122 1 0 -8.355935 -1.750000 7.805564 123 1 0 -9.839348 -2.637287 7.388716 124 1 0 -9.839348 -0.862713 7.388716 125 6 0 -13.500681 -1.750000 -3.003822 126 1 0 -13.597362 -0.861095 -2.363316 127 1 0 -13.597362 -2.638905 -2.363316 128 6 0 -14.556502 -1.750000 -4.095801 129 1 0 -14.455579 -0.862764 -4.728395 130 1 0 -15.557851 -1.750000 -3.651607 131 1 0 -14.455579 -2.637236 -4.728395 132 6 0 -8.784623 -1.750000 -5.710256 133 1 0 -8.183387 -2.638784 -5.469795 134 1 0 -8.183387 -0.861216 -5.469795 135 6 0 -9.193184 -1.750000 -7.173110 136 1 0 -8.303521 -1.750000 -7.812119 137 1 0 -9.789888 -0.862638 -7.405960 138 1 0 -9.789888 -2.637362 -7.405960 139 8 0 -0.367388 -1.750000 -6.301507 140 8 0 -0.132612 -1.750000 6.301507 141 6 0 -1.319672 -1.750000 7.093780 142 1 0 -1.923593 -2.638742 6.860877 143 1 0 -1.923593 -0.861258 6.860877 144 6 0 -0.894744 -1.750000 8.551979 145 1 0 -0.295816 -2.637564 8.778670 146 1 0 -1.776782 -1.750000 9.201459 147 1 0 -0.295816 -0.862436 8.778670 148 6 0 0.819672 -1.750000 -7.093780 149 1 0 1.423593 -0.861258 -6.860877 150 1 0 1.423593 -2.638742 -6.860877 151 6 0 0.394744 -1.750000 -8.551979 152 1 0 1.276782 -1.750000 -9.201459 153 1 0 -0.204184 -0.862436 -8.778670 154 1 0 -0.204184 -2.637564 -8.778670 155 6 0 0.254398 1.750000 -2.140381 156 6 0 -0.968738 1.750000 -2.835913 157 6 0 -0.963957 1.750000 -4.238706 158 6 0 0.247798 1.750000 -4.941665 159 6 0 1.463198 1.750000 -4.252764 160 6 0 1.467302 1.750000 -2.840662 161 6 0 2.697274 1.750000 -2.120620 162 1 0 -5.613053 1.750000 -2.457635 163 6 0 -5.653538 1.750000 -1.375914 164 6 0 -5.661911 1.750000 1.382692 165 6 0 -6.896016 1.750000 -0.713356 166 6 0 -4.430334 1.750000 -0.708299 167 6 0 -4.434504 1.750000 0.722555 168 6 0 -6.900341 1.750000 0.712430 169 1 0 -5.628643 1.750000 2.464721 170 6 0 -8.159117 1.750000 -1.446231 171 6 0 -10.607985 1.750000 -2.865938 172 6 0 -8.190691 1.750000 -2.863997 173 6 0 -9.385073 1.750000 -0.739702 174 6 0 -10.591519 1.750000 -1.484508 175 6 0 -9.373405 1.750000 -3.576081 176 1 0 -7.262043 1.750000 -3.415872 177 1 0 -11.538172 1.750000 -0.964070 178 6 0 -9.389635 1.750000 0.722172 179 6 0 -9.397156 1.750000 3.558416 180 6 0 -10.600960 1.750000 1.458963 181 6 0 -8.168371 1.750000 1.436867 182 6 0 -8.209627 1.750000 2.854438 183 6 0 -10.626858 1.750000 2.840232 184 1 0 -11.544021 1.750000 0.932137 185 1 0 -7.284435 1.750000 3.412182 186 6 0 -3.217138 1.750000 -1.449183 187 6 0 -2.194359 1.750000 -2.107839 188 6 0 -3.224157 1.750000 1.467957 189 6 0 -2.197274 1.750000 2.120620 190 6 0 -0.967302 1.750000 2.840662 191 6 0 1.463957 1.750000 4.238706 192 6 0 -0.963198 1.750000 4.252764 193 6 0 0.245602 1.750000 2.140381 194 6 0 1.468738 1.750000 2.835913 195 6 0 0.252202 1.750000 4.941665 196 1 0 -1.910227 1.750000 4.777153 197 1 0 0.242159 1.750000 1.058210 198 1 0 2.393669 1.750000 4.796620 199 1 0 0.257841 1.750000 -1.058210 200 1 0 -1.893669 1.750000 -4.796620 201 1 0 2.410227 1.750000 -4.777153 202 6 0 3.724157 1.750000 -1.467957 203 6 0 2.694359 1.750000 2.107840 204 6 0 3.717138 1.750000 1.449183 205 6 0 4.934504 1.750000 -0.722555 206 6 0 7.396016 1.750000 0.713356 207 6 0 4.930334 1.750000 0.708299 208 6 0 6.161911 1.750000 -1.382692 209 6 0 7.400341 1.750000 -0.712430 210 6 0 6.153538 1.750000 1.375914 211 1 0 6.128643 1.750000 -2.464721 212 1 0 6.113053 1.750000 2.457635 213 6 0 8.668371 1.750000 -1.436867 214 6 0 11.126858 1.750000 -2.840232 215 6 0 9.889635 1.750000 -0.722172 216 6 0 8.709627 1.750000 -2.854438 217 6 0 9.897156 1.750000 -3.558416 218 6 0 11.100960 1.750000 -1.458963 219 1 0 7.784435 1.750000 -3.412182 220 1 0 12.044021 1.750000 -0.932137 221 6 0 8.659117 1.750000 1.446231 222 6 0 11.107985 1.750000 2.865938 223 6 0 8.690691 1.750000 2.863997 224 6 0 9.885073 1.750000 0.739702 225 6 0 11.091519 1.750000 1.484508 226 6 0 9.873405 1.750000 3.576081 227 1 0 7.762044 1.750000 3.415872 228 1 0 12.038172 1.750000 0.964070 229 8 0 12.249701 1.750000 -3.608074 230 8 0 10.012476 1.750000 -4.914495 231 6 0 8.822628 1.750000 -5.699815 232 1 0 8.219598 2.638812 -5.463404 233 1 0 8.219598 0.861188 -5.463404 234 6 0 9.240965 1.750000 -7.160036 235 1 0 9.839348 0.862713 -7.388716 236 1 0 9.839348 2.637287 -7.388716 237 1 0 8.355935 1.750000 -7.805564 238 6 0 13.519753 1.750000 -2.960950 239 1 0 13.611216 0.861140 -2.319635 240 1 0 13.611216 2.638860 -2.319635 241 6 0 14.584223 1.750000 -4.044410 242 1 0 15.581950 1.750000 -3.592147 243 1 0 14.488537 2.637257 -4.677817 244 1 0 14.488537 0.862743 -4.677817 245 8 0 9.980150 1.750000 4.932243 246 8 0 12.225808 1.750000 3.641150 247 6 0 8.784623 1.750000 5.710256 248 1 0 8.183387 0.861216 5.469795 249 1 0 8.183387 2.638784 5.469795 250 6 0 13.500681 1.750000 3.003822 251 1 0 13.597362 2.638905 2.363316 252 1 0 13.597362 0.861095 2.363316 253 6 0 14.556502 1.750000 4.095801 254 1 0 15.557851 1.750000 3.651607 255 1 0 14.455579 0.862764 4.728395 256 1 0 14.455579 2.637236 4.728395 257 6 0 9.193184 1.750000 7.173110 258 1 0 9.789888 0.862638 7.405960 259 1 0 8.303521 1.750000 7.812119 260 1 0 9.789888 2.637362 7.405960 261 8 0 -9.480150 1.750000 -4.932243 262 8 0 -11.725808 1.750000 -3.641150 263 8 0 -9.512476 1.750000 4.914495 264 8 0 -11.749701 1.750000 3.608075 265 6 0 -13.019753 1.750000 2.960950 266 1 0 -13.111216 0.861140 2.319635 267 1 0 -13.111216 2.638860 2.319635 268 6 0 -8.322627 1.750000 5.699815 269 1 0 -7.719598 0.861188 5.463404 270 1 0 -7.719598 2.638812 5.463404 271 6 0 -14.084223 1.750000 4.044410 272 1 0 -13.988537 0.862743 4.677817 273 1 0 -15.081950 1.750000 3.592147 274 1 0 -13.988537 2.637257 4.677817 275 6 0 -8.740965 1.750000 7.160036 276 1 0 -7.855935 1.750000 7.805564 277 1 0 -9.339348 0.862713 7.388716 278 1 0 -9.339348 2.637287 7.388716 279 6 0 -13.000681 1.750000 -3.003822 280 1 0 -13.097362 2.638905 -2.363316 281 1 0 -13.097362 0.861095 -2.363316 282 6 0 -14.056502 1.750000 -4.095801 283 1 0 -13.955579 2.637236 -4.728395 284 1 0 -15.057851 1.750000 -3.651607 285 1 0 -13.955579 0.862764 -4.728395 286 6 0 -8.284623 1.750000 -5.710256 287 1 0 -7.683387 0.861216 -5.469795 288 1 0 -7.683387 2.638784 -5.469795 289 6 0 -8.693184 1.750000 -7.173110 290 1 0 -7.803521 1.750000 -7.812119 291 1 0 -9.289888 2.637362 -7.405960 292 1 0 -9.289888 0.862638 -7.405960 293 8 0 0.132612 1.750000 -6.301507 294 8 0 0.367388 1.750000 6.301507 295 6 0 -0.819672 1.750000 7.093780 296 1 0 -1.423593 0.861258 6.860877 297 1 0 -1.423593 2.638742 6.860877 298 6 0 -0.394744 1.750000 8.551979 299 1 0 0.204184 0.862436 8.778670 300 1 0 -1.276782 1.750000 9.201459 301 1 0 0.204184 2.637564 8.778670 302 6 0 1.319672 1.750000 -7.093780 303 1 0 1.923593 2.638742 -6.860877 304 1 0 1.923593 0.861258 -6.860877 305 6 0 0.894744 1.750000 -8.551979 306 1 0 1.776782 1.750000 -9.201459 307 1 0 0.295816 2.637564 -8.778670 308 1 0 0.295816 0.862436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 long axis 10 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495602 -1.750000 -2.140381 2 6 0 -1.718738 -1.750000 -2.835913 3 6 0 -1.713958 -1.750000 -4.238706 4 6 0 -0.502202 -1.750000 -4.941665 5 6 0 0.713198 -1.750000 -4.252764 6 6 0 0.717302 -1.750000 -2.840662 7 6 0 1.947274 -1.750000 -2.120620 8 1 0 -6.363053 -1.750000 -2.457635 9 6 0 -6.403538 -1.750000 -1.375914 10 6 0 -6.411911 -1.750000 1.382692 11 6 0 -7.646016 -1.750000 -0.713356 12 6 0 -5.180334 -1.750000 -0.708299 13 6 0 -5.184504 -1.750000 0.722555 14 6 0 -7.650341 -1.750000 0.712430 15 1 0 -6.378643 -1.750000 2.464721 16 6 0 -8.909117 -1.750000 -1.446231 17 6 0 -11.357985 -1.750000 -2.865938 18 6 0 -8.940691 -1.750000 -2.863997 19 6 0 -10.135073 -1.750000 -0.739702 20 6 0 -11.341519 -1.750000 -1.484508 21 6 0 -10.123405 -1.750000 -3.576081 22 1 0 -8.012044 -1.750000 -3.415872 23 1 0 -12.288172 -1.750000 -0.964070 24 6 0 -10.139635 -1.750000 0.722172 25 6 0 -10.147156 -1.750000 3.558416 26 6 0 -11.350960 -1.750000 1.458963 27 6 0 -8.918371 -1.750000 1.436867 28 6 0 -8.959627 -1.750000 2.854438 29 6 0 -11.376858 -1.750000 2.840232 30 1 0 -12.294021 -1.750000 0.932137 31 1 0 -8.034435 -1.750000 3.412182 32 6 0 -3.967138 -1.750000 -1.449183 33 6 0 -2.944359 -1.750000 -2.107840 34 6 0 -3.974157 -1.750000 1.467957 35 6 0 -2.947274 -1.750000 2.120620 36 6 0 -1.717302 -1.750000 2.840662 37 6 0 0.713957 -1.750000 4.238706 38 6 0 -1.713198 -1.750000 4.252764 39 6 0 -0.504398 -1.750000 2.140381 40 6 0 0.718738 -1.750000 2.835913 41 6 0 -0.497798 -1.750000 4.941665 42 1 0 -2.660227 -1.750000 4.777153 43 1 0 -0.507841 -1.750000 1.058210 44 1 0 1.643669 -1.750000 4.796620 45 1 0 -0.492159 -1.750000 -1.058210 46 1 0 -2.643669 -1.750000 -4.796620 47 1 0 1.660227 -1.750000 -4.777153 48 6 0 2.974157 -1.750000 -1.467957 49 6 0 1.944359 -1.750000 2.107839 50 6 0 2.967138 -1.750000 1.449183 51 6 0 4.184504 -1.750000 -0.722555 52 6 0 6.646016 -1.750000 0.713356 53 6 0 4.180334 -1.750000 0.708299 54 6 0 5.411911 -1.750000 -1.382692 55 6 0 6.650341 -1.750000 -0.712430 56 6 0 5.403538 -1.750000 1.375914 57 1 0 5.378643 -1.750000 -2.464721 58 1 0 5.363053 -1.750000 2.457635 59 6 0 7.918371 -1.750000 -1.436867 60 6 0 10.376858 -1.750000 -2.840232 61 6 0 9.139635 -1.750000 -0.722172 62 6 0 7.959627 -1.750000 -2.854438 63 6 0 9.147156 -1.750000 -3.558416 64 6 0 10.350960 -1.750000 -1.458963 65 1 0 7.034435 -1.750000 -3.412182 66 1 0 11.294021 -1.750000 -0.932137 67 6 0 7.909117 -1.750000 1.446231 68 6 0 10.357985 -1.750000 2.865938 69 6 0 7.940691 -1.750000 2.863997 70 6 0 9.135073 -1.750000 0.739702 71 6 0 10.341519 -1.750000 1.484508 72 6 0 9.123405 -1.750000 3.576081 73 1 0 7.012043 -1.750000 3.415872 74 1 0 11.288172 -1.750000 0.964070 75 8 0 11.499700 -1.750000 -3.608075 76 8 0 9.262476 -1.750000 -4.914495 77 6 0 8.072627 -1.750000 -5.699815 78 1 0 7.469598 -0.861188 -5.463404 79 1 0 7.469598 -2.638812 -5.463404 80 6 0 8.490965 -1.750000 -7.160036 81 1 0 9.089348 -2.637287 -7.388716 82 1 0 9.089348 -0.862713 -7.388716 83 1 0 7.605935 -1.750000 -7.805564 84 6 0 12.769753 -1.750000 -2.960950 85 1 0 12.861216 -2.638860 -2.319635 86 1 0 12.861216 -0.861140 -2.319635 87 6 0 13.834223 -1.750000 -4.044410 88 1 0 14.831950 -1.750000 -3.592147 89 1 0 13.738536 -0.862743 -4.677817 90 1 0 13.738536 -2.637257 -4.677817 91 8 0 9.230150 -1.750000 4.932243 92 8 0 11.475808 -1.750000 3.641150 93 6 0 8.034623 -1.750000 5.710256 94 1 0 7.433387 -2.638784 5.469795 95 1 0 7.433387 -0.861216 5.469795 96 6 0 12.750681 -1.750000 3.003822 97 1 0 12.847362 -0.861095 2.363316 98 1 0 12.847362 -2.638905 2.363316 99 6 0 13.806502 -1.750000 4.095801 100 1 0 14.807850 -1.750000 3.651607 101 1 0 13.705579 -2.637236 4.728395 102 1 0 13.705579 -0.862764 4.728395 103 6 0 8.443184 -1.750000 7.173110 104 1 0 9.039888 -2.637362 7.405960 105 1 0 7.553521 -1.750000 7.812119 106 1 0 9.039888 -0.862638 7.405960 107 8 0 -10.230150 -1.750000 -4.932243 108 8 0 -12.475808 -1.750000 -3.641150 109 8 0 -10.262476 -1.750000 4.914495 110 8 0 -12.499701 -1.750000 3.608074 111 6 0 -13.769753 -1.750000 2.960950 112 1 0 -13.861216 -2.638860 2.319635 113 1 0 -13.861216 -0.861140 2.319635 114 6 0 -9.072628 -1.750000 5.699815 115 1 0 -8.469598 -2.638812 5.463404 116 1 0 -8.469598 -0.861188 5.463404 117 6 0 -14.834223 -1.750000 4.044410 118 1 0 -14.738537 -2.637257 4.677817 119 1 0 -15.831950 -1.750000 3.592147 120 1 0 -14.738537 -0.862743 4.677817 121 6 0 -9.490965 -1.750000 7.160036 122 1 0 -8.605935 -1.750000 7.805564 123 1 0 -10.089348 -2.637287 7.388716 124 1 0 -10.089348 -0.862713 7.388716 125 6 0 -13.750681 -1.750000 -3.003822 126 1 0 -13.847362 -0.861095 -2.363316 127 1 0 -13.847362 -2.638905 -2.363316 128 6 0 -14.806502 -1.750000 -4.095801 129 1 0 -14.705580 -0.862764 -4.728395 130 1 0 -15.807851 -1.750000 -3.651607 131 1 0 -14.705580 -2.637236 -4.728395 132 6 0 -9.034623 -1.750000 -5.710256 133 1 0 -8.433387 -2.638784 -5.469795 134 1 0 -8.433387 -0.861216 -5.469795 135 6 0 -9.443184 -1.750000 -7.173110 136 1 0 -8.553521 -1.750000 -7.812119 137 1 0 -10.039888 -0.862638 -7.405960 138 1 0 -10.039888 -2.637362 -7.405960 139 8 0 -0.617388 -1.750000 -6.301507 140 8 0 -0.382612 -1.750000 6.301507 141 6 0 -1.569672 -1.750000 7.093780 142 1 0 -2.173593 -2.638742 6.860877 143 1 0 -2.173593 -0.861258 6.860877 144 6 0 -1.144744 -1.750000 8.551979 145 1 0 -0.545816 -2.637564 8.778670 146 1 0 -2.026782 -1.750000 9.201459 147 1 0 -0.545816 -0.862436 8.778670 148 6 0 0.569672 -1.750000 -7.093780 149 1 0 1.173593 -0.861258 -6.860877 150 1 0 1.173593 -2.638742 -6.860877 151 6 0 0.144744 -1.750000 -8.551979 152 1 0 1.026782 -1.750000 -9.201459 153 1 0 -0.454184 -0.862436 -8.778670 154 1 0 -0.454184 -2.637564 -8.778670 155 6 0 0.504398 1.750000 -2.140381 156 6 0 -0.718738 1.750000 -2.835913 157 6 0 -0.713957 1.750000 -4.238706 158 6 0 0.497798 1.750000 -4.941665 159 6 0 1.713198 1.750000 -4.252764 160 6 0 1.717302 1.750000 -2.840662 161 6 0 2.947274 1.750000 -2.120620 162 1 0 -5.363053 1.750000 -2.457635 163 6 0 -5.403538 1.750000 -1.375914 164 6 0 -5.411911 1.750000 1.382692 165 6 0 -6.646016 1.750000 -0.713356 166 6 0 -4.180334 1.750000 -0.708299 167 6 0 -4.184504 1.750000 0.722555 168 6 0 -6.650341 1.750000 0.712430 169 1 0 -5.378643 1.750000 2.464721 170 6 0 -7.909117 1.750000 -1.446231 171 6 0 -10.357985 1.750000 -2.865938 172 6 0 -7.940691 1.750000 -2.863997 173 6 0 -9.135073 1.750000 -0.739702 174 6 0 -10.341519 1.750000 -1.484508 175 6 0 -9.123405 1.750000 -3.576081 176 1 0 -7.012043 1.750000 -3.415872 177 1 0 -11.288172 1.750000 -0.964070 178 6 0 -9.139635 1.750000 0.722172 179 6 0 -9.147156 1.750000 3.558416 180 6 0 -10.350960 1.750000 1.458963 181 6 0 -7.918371 1.750000 1.436867 182 6 0 -7.959627 1.750000 2.854438 183 6 0 -10.376858 1.750000 2.840232 184 1 0 -11.294021 1.750000 0.932137 185 1 0 -7.034435 1.750000 3.412182 186 6 0 -2.967138 1.750000 -1.449183 187 6 0 -1.944359 1.750000 -2.107839 188 6 0 -2.974157 1.750000 1.467957 189 6 0 -1.947274 1.750000 2.120620 190 6 0 -0.717302 1.750000 2.840662 191 6 0 1.713958 1.750000 4.238706 192 6 0 -0.713198 1.750000 4.252764 193 6 0 0.495602 1.750000 2.140381 194 6 0 1.718738 1.750000 2.835913 195 6 0 0.502202 1.750000 4.941665 196 1 0 -1.660227 1.750000 4.777153 197 1 0 0.492159 1.750000 1.058210 198 1 0 2.643669 1.750000 4.796620 199 1 0 0.507841 1.750000 -1.058210 200 1 0 -1.643669 1.750000 -4.796620 201 1 0 2.660227 1.750000 -4.777153 202 6 0 3.974157 1.750000 -1.467957 203 6 0 2.944359 1.750000 2.107840 204 6 0 3.967138 1.750000 1.449183 205 6 0 5.184504 1.750000 -0.722555 206 6 0 7.646016 1.750000 0.713356 207 6 0 5.180334 1.750000 0.708299 208 6 0 6.411911 1.750000 -1.382692 209 6 0 7.650341 1.750000 -0.712430 210 6 0 6.403538 1.750000 1.375914 211 1 0 6.378643 1.750000 -2.464721 212 1 0 6.363053 1.750000 2.457635 213 6 0 8.918371 1.750000 -1.436867 214 6 0 11.376858 1.750000 -2.840232 215 6 0 10.139635 1.750000 -0.722172 216 6 0 8.959627 1.750000 -2.854438 217 6 0 10.147156 1.750000 -3.558416 218 6 0 11.350960 1.750000 -1.458963 219 1 0 8.034435 1.750000 -3.412182 220 1 0 12.294021 1.750000 -0.932137 221 6 0 8.909117 1.750000 1.446231 222 6 0 11.357985 1.750000 2.865938 223 6 0 8.940691 1.750000 2.863997 224 6 0 10.135073 1.750000 0.739702 225 6 0 11.341519 1.750000 1.484508 226 6 0 10.123405 1.750000 3.576081 227 1 0 8.012044 1.750000 3.415872 228 1 0 12.288172 1.750000 0.964070 229 8 0 12.499701 1.750000 -3.608074 230 8 0 10.262476 1.750000 -4.914495 231 6 0 9.072628 1.750000 -5.699815 232 1 0 8.469598 2.638812 -5.463404 233 1 0 8.469598 0.861188 -5.463404 234 6 0 9.490965 1.750000 -7.160036 235 1 0 10.089348 0.862713 -7.388716 236 1 0 10.089348 2.637287 -7.388716 237 1 0 8.605935 1.750000 -7.805564 238 6 0 13.769753 1.750000 -2.960950 239 1 0 13.861216 0.861140 -2.319635 240 1 0 13.861216 2.638860 -2.319635 241 6 0 14.834223 1.750000 -4.044410 242 1 0 15.831950 1.750000 -3.592147 243 1 0 14.738537 2.637257 -4.677817 244 1 0 14.738537 0.862743 -4.677817 245 8 0 10.230150 1.750000 4.932243 246 8 0 12.475808 1.750000 3.641150 247 6 0 9.034623 1.750000 5.710256 248 1 0 8.433387 0.861216 5.469795 249 1 0 8.433387 2.638784 5.469795 250 6 0 13.750681 1.750000 3.003822 251 1 0 13.847362 2.638905 2.363316 252 1 0 13.847362 0.861095 2.363316 253 6 0 14.806502 1.750000 4.095801 254 1 0 15.807851 1.750000 3.651607 255 1 0 14.705580 0.862764 4.728395 256 1 0 14.705580 2.637236 4.728395 257 6 0 9.443184 1.750000 7.173110 258 1 0 10.039888 0.862638 7.405960 259 1 0 8.553521 1.750000 7.812119 260 1 0 10.039888 2.637362 7.405960 261 8 0 -9.230150 1.750000 -4.932243 262 8 0 -11.475808 1.750000 -3.641150 263 8 0 -9.262476 1.750000 4.914495 264 8 0 -11.499700 1.750000 3.608075 265 6 0 -12.769753 1.750000 2.960950 266 1 0 -12.861216 0.861140 2.319635 267 1 0 -12.861216 2.638860 2.319635 268 6 0 -8.072627 1.750000 5.699815 269 1 0 -7.469598 0.861188 5.463404 270 1 0 -7.469598 2.638812 5.463404 271 6 0 -13.834223 1.750000 4.044410 272 1 0 -13.738536 0.862743 4.677817 273 1 0 -14.831950 1.750000 3.592147 274 1 0 -13.738536 2.637257 4.677817 275 6 0 -8.490965 1.750000 7.160036 276 1 0 -7.605935 1.750000 7.805564 277 1 0 -9.089348 0.862713 7.388716 278 1 0 -9.089348 2.637287 7.388716 279 6 0 -12.750681 1.750000 -3.003822 280 1 0 -12.847362 2.638905 -2.363316 281 1 0 -12.847362 0.861095 -2.363316 282 6 0 -13.806502 1.750000 -4.095801 283 1 0 -13.705579 2.637236 -4.728395 284 1 0 -14.807850 1.750000 -3.651607 285 1 0 -13.705579 0.862764 -4.728395 286 6 0 -8.034623 1.750000 -5.710256 287 1 0 -7.433387 0.861216 -5.469795 288 1 0 -7.433387 2.638784 -5.469795 289 6 0 -8.443184 1.750000 -7.173110 290 1 0 -7.553521 1.750000 -7.812119 291 1 0 -9.039888 2.637362 -7.405960 292 1 0 -9.039888 0.862638 -7.405960 293 8 0 0.382612 1.750000 -6.301507 294 8 0 0.617388 1.750000 6.301507 295 6 0 -0.569672 1.750000 7.093780 296 1 0 -1.173593 0.861258 6.860877 297 1 0 -1.173593 2.638742 6.860877 298 6 0 -0.144744 1.750000 8.551979 299 1 0 0.454184 0.862436 8.778670 300 1 0 -1.026782 1.750000 9.201459 301 1 0 0.454184 2.637564 8.778670 302 6 0 1.569672 1.750000 -7.093780 303 1 0 2.173593 2.638742 -6.860877 304 1 0 2.173593 0.861258 -6.860877 305 6 0 1.144744 1.750000 -8.551979 306 1 0 2.026782 1.750000 -9.201459 307 1 0 0.545816 2.637564 -8.778670 308 1 0 0.545816 0.862436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 long axis 15 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745602 -1.750000 -2.140381 2 6 0 -1.968738 -1.750000 -2.835913 3 6 0 -1.963958 -1.750000 -4.238706 4 6 0 -0.752203 -1.750000 -4.941665 5 6 0 0.463198 -1.750000 -4.252764 6 6 0 0.467302 -1.750000 -2.840662 7 6 0 1.697274 -1.750000 -2.120620 8 1 0 -6.613053 -1.750000 -2.457635 9 6 0 -6.653538 -1.750000 -1.375914 10 6 0 -6.661911 -1.750000 1.382692 11 6 0 -7.896016 -1.750000 -0.713356 12 6 0 -5.430334 -1.750000 -0.708299 13 6 0 -5.434504 -1.750000 0.722555 14 6 0 -7.900341 -1.750000 0.712430 15 1 0 -6.628643 -1.750000 2.464721 16 6 0 -9.159117 -1.750000 -1.446231 17 6 0 -11.607985 -1.750000 -2.865938 18 6 0 -9.190691 -1.750000 -2.863997 19 6 0 -10.385073 -1.750000 -0.739702 20 6 0 -11.591519 -1.750000 -1.484508 21 6 0 -10.373405 -1.750000 -3.576081 22 1 0 -8.262044 -1.750000 -3.415872 23 1 0 -12.538172 -1.750000 -0.964070 24 6 0 -10.389635 -1.750000 0.722172 25 6 0 -10.397156 -1.750000 3.558416 26 6 0 -11.600960 -1.750000 1.458963 27 6 0 -9.168371 -1.750000 1.436867 28 6 0 -9.209627 -1.750000 2.854438 29 6 0 -11.626858 -1.750000 2.840232 30 1 0 -12.544021 -1.750000 0.932137 31 1 0 -8.284435 -1.750000 3.412182 32 6 0 -4.217138 -1.750000 -1.449183 33 6 0 -3.194359 -1.750000 -2.107840 34 6 0 -4.224158 -1.750000 1.467957 35 6 0 -3.197274 -1.750000 2.120620 36 6 0 -1.967302 -1.750000 2.840662 37 6 0 0.463957 -1.750000 4.238706 38 6 0 -1.963198 -1.750000 4.252764 39 6 0 -0.754398 -1.750000 2.140381 40 6 0 0.468738 -1.750000 2.835913 41 6 0 -0.747798 -1.750000 4.941665 42 1 0 -2.910227 -1.750000 4.777153 43 1 0 -0.757841 -1.750000 1.058210 44 1 0 1.393669 -1.750000 4.796620 45 1 0 -0.742159 -1.750000 -1.058210 46 1 0 -2.893669 -1.750000 -4.796620 47 1 0 1.410227 -1.750000 -4.777153 48 6 0 2.724157 -1.750000 -1.467957 49 6 0 1.694359 -1.750000 2.107839 50 6 0 2.717138 -1.750000 1.449183 51 6 0 3.934504 -1.750000 -0.722555 52 6 0 6.396016 -1.750000 0.713356 53 6 0 3.930334 -1.750000 0.708299 54 6 0 5.161911 -1.750000 -1.382692 55 6 0 6.400341 -1.750000 -0.712430 56 6 0 5.153538 -1.750000 1.375914 57 1 0 5.128643 -1.750000 -2.464721 58 1 0 5.113053 -1.750000 2.457635 59 6 0 7.668371 -1.750000 -1.436867 60 6 0 10.126858 -1.750000 -2.840232 61 6 0 8.889635 -1.750000 -0.722172 62 6 0 7.709627 -1.750000 -2.854438 63 6 0 8.897156 -1.750000 -3.558416 64 6 0 10.100960 -1.750000 -1.458963 65 1 0 6.784435 -1.750000 -3.412182 66 1 0 11.044021 -1.750000 -0.932137 67 6 0 7.659117 -1.750000 1.446231 68 6 0 10.107984 -1.750000 2.865938 69 6 0 7.690691 -1.750000 2.863997 70 6 0 8.885073 -1.750000 0.739702 71 6 0 10.091518 -1.750000 1.484508 72 6 0 8.873405 -1.750000 3.576081 73 1 0 6.762043 -1.750000 3.415872 74 1 0 11.038172 -1.750000 0.964070 75 8 0 11.249700 -1.750000 -3.608075 76 8 0 9.012476 -1.750000 -4.914495 77 6 0 7.822627 -1.750000 -5.699815 78 1 0 7.219597 -0.861188 -5.463404 79 1 0 7.219597 -2.638812 -5.463404 80 6 0 8.240965 -1.750000 -7.160036 81 1 0 8.839348 -2.637287 -7.388716 82 1 0 8.839348 -0.862713 -7.388716 83 1 0 7.355935 -1.750000 -7.805564 84 6 0 12.519753 -1.750000 -2.960950 85 1 0 12.611215 -2.638860 -2.319635 86 1 0 12.611215 -0.861140 -2.319635 87 6 0 13.584223 -1.750000 -4.044410 88 1 0 14.581950 -1.750000 -3.592147 89 1 0 13.488536 -0.862743 -4.677817 90 1 0 13.488536 -2.637257 -4.677817 91 8 0 8.980150 -1.750000 4.932243 92 8 0 11.225808 -1.750000 3.641150 93 6 0 7.784623 -1.750000 5.710256 94 1 0 7.183387 -2.638784 5.469795 95 1 0 7.183387 -0.861216 5.469795 96 6 0 12.500681 -1.750000 3.003822 97 1 0 12.597362 -0.861095 2.363316 98 1 0 12.597362 -2.638905 2.363316 99 6 0 13.556502 -1.750000 4.095801 100 1 0 14.557850 -1.750000 3.651607 101 1 0 13.455579 -2.637236 4.728395 102 1 0 13.455579 -0.862764 4.728395 103 6 0 8.193184 -1.750000 7.173110 104 1 0 8.789888 -2.637362 7.405960 105 1 0 7.303521 -1.750000 7.812119 106 1 0 8.789888 -0.862638 7.405960 107 8 0 -10.480150 -1.750000 -4.932243 108 8 0 -12.725808 -1.750000 -3.641150 109 8 0 -10.512476 -1.750000 4.914495 110 8 0 -12.749701 -1.750000 3.608074 111 6 0 -14.019753 -1.750000 2.960950 112 1 0 -14.111216 -2.638860 2.319635 113 1 0 -14.111216 -0.861140 2.319635 114 6 0 -9.322628 -1.750000 5.699815 115 1 0 -8.719598 -2.638812 5.463404 116 1 0 -8.719598 -0.861188 5.463404 117 6 0 -15.084223 -1.750000 4.044410 118 1 0 -14.988537 -2.637257 4.677817 119 1 0 -16.081950 -1.750000 3.592147 120 1 0 -14.988537 -0.862743 4.677817 121 6 0 -9.740966 -1.750000 7.160036 122 1 0 -8.855935 -1.750000 7.805564 123 1 0 -10.339348 -2.637287 7.388716 124 1 0 -10.339348 -0.862713 7.388716 125 6 0 -14.000681 -1.750000 -3.003822 126 1 0 -14.097362 -0.861095 -2.363316 127 1 0 -14.097362 -2.638905 -2.363316 128 6 0 -15.056502 -1.750000 -4.095801 129 1 0 -14.955580 -0.862764 -4.728395 130 1 0 -16.057851 -1.750000 -3.651607 131 1 0 -14.955580 -2.637236 -4.728395 132 6 0 -9.284623 -1.750000 -5.710256 133 1 0 -8.683387 -2.638784 -5.469795 134 1 0 -8.683387 -0.861216 -5.469795 135 6 0 -9.693184 -1.750000 -7.173110 136 1 0 -8.803521 -1.750000 -7.812119 137 1 0 -10.289888 -0.862638 -7.405960 138 1 0 -10.289888 -2.637362 -7.405960 139 8 0 -0.867388 -1.750000 -6.301507 140 8 0 -0.632612 -1.750000 6.301507 141 6 0 -1.819672 -1.750000 7.093780 142 1 0 -2.423593 -2.638742 6.860877 143 1 0 -2.423593 -0.861258 6.860877 144 6 0 -1.394744 -1.750000 8.551979 145 1 0 -0.795816 -2.637564 8.778670 146 1 0 -2.276782 -1.750000 9.201459 147 1 0 -0.795816 -0.862436 8.778670 148 6 0 0.319672 -1.750000 -7.093780 149 1 0 0.923593 -0.861258 -6.860877 150 1 0 0.923593 -2.638742 -6.860877 151 6 0 -0.105256 -1.750000 -8.551979 152 1 0 0.776782 -1.750000 -9.201459 153 1 0 -0.704184 -0.862436 -8.778670 154 1 0 -0.704184 -2.637564 -8.778670 155 6 0 0.754398 1.750000 -2.140381 156 6 0 -0.468738 1.750000 -2.835913 157 6 0 -0.463957 1.750000 -4.238706 158 6 0 0.747798 1.750000 -4.941665 159 6 0 1.963198 1.750000 -4.252764 160 6 0 1.967302 1.750000 -2.840662 161 6 0 3.197274 1.750000 -2.120620 162 1 0 -5.113053 1.750000 -2.457635 163 6 0 -5.153538 1.750000 -1.375914 164 6 0 -5.161911 1.750000 1.382692 165 6 0 -6.396016 1.750000 -0.713356 166 6 0 -3.930334 1.750000 -0.708299 167 6 0 -3.934504 1.750000 0.722555 168 6 0 -6.400341 1.750000 0.712430 169 1 0 -5.128643 1.750000 2.464721 170 6 0 -7.659117 1.750000 -1.446231 171 6 0 -10.107984 1.750000 -2.865938 172 6 0 -7.690691 1.750000 -2.863997 173 6 0 -8.885073 1.750000 -0.739702 174 6 0 -10.091518 1.750000 -1.484508 175 6 0 -8.873405 1.750000 -3.576081 176 1 0 -6.762043 1.750000 -3.415872 177 1 0 -11.038172 1.750000 -0.964070 178 6 0 -8.889635 1.750000 0.722172 179 6 0 -8.897156 1.750000 3.558416 180 6 0 -10.100960 1.750000 1.458963 181 6 0 -7.668371 1.750000 1.436867 182 6 0 -7.709627 1.750000 2.854438 183 6 0 -10.126858 1.750000 2.840232 184 1 0 -11.044021 1.750000 0.932137 185 1 0 -6.784435 1.750000 3.412182 186 6 0 -2.717138 1.750000 -1.449183 187 6 0 -1.694359 1.750000 -2.107839 188 6 0 -2.724157 1.750000 1.467957 189 6 0 -1.697274 1.750000 2.120620 190 6 0 -0.467302 1.750000 2.840662 191 6 0 1.963958 1.750000 4.238706 192 6 0 -0.463198 1.750000 4.252764 193 6 0 0.745602 1.750000 2.140381 194 6 0 1.968738 1.750000 2.835913 195 6 0 0.752203 1.750000 4.941665 196 1 0 -1.410227 1.750000 4.777153 197 1 0 0.742159 1.750000 1.058210 198 1 0 2.893669 1.750000 4.796620 199 1 0 0.757841 1.750000 -1.058210 200 1 0 -1.393669 1.750000 -4.796620 201 1 0 2.910227 1.750000 -4.777153 202 6 0 4.224158 1.750000 -1.467957 203 6 0 3.194359 1.750000 2.107840 204 6 0 4.217138 1.750000 1.449183 205 6 0 5.434504 1.750000 -0.722555 206 6 0 7.896016 1.750000 0.713356 207 6 0 5.430334 1.750000 0.708299 208 6 0 6.661911 1.750000 -1.382692 209 6 0 7.900341 1.750000 -0.712430 210 6 0 6.653538 1.750000 1.375914 211 1 0 6.628643 1.750000 -2.464721 212 1 0 6.613053 1.750000 2.457635 213 6 0 9.168371 1.750000 -1.436867 214 6 0 11.626858 1.750000 -2.840232 215 6 0 10.389635 1.750000 -0.722172 216 6 0 9.209627 1.750000 -2.854438 217 6 0 10.397156 1.750000 -3.558416 218 6 0 11.600960 1.750000 -1.458963 219 1 0 8.284435 1.750000 -3.412182 220 1 0 12.544021 1.750000 -0.932137 221 6 0 9.159117 1.750000 1.446231 222 6 0 11.607985 1.750000 2.865938 223 6 0 9.190691 1.750000 2.863997 224 6 0 10.385073 1.750000 0.739702 225 6 0 11.591519 1.750000 1.484508 226 6 0 10.373405 1.750000 3.576081 227 1 0 8.262044 1.750000 3.415872 228 1 0 12.538172 1.750000 0.964070 229 8 0 12.749701 1.750000 -3.608074 230 8 0 10.512476 1.750000 -4.914495 231 6 0 9.322628 1.750000 -5.699815 232 1 0 8.719598 2.638812 -5.463404 233 1 0 8.719598 0.861188 -5.463404 234 6 0 9.740966 1.750000 -7.160036 235 1 0 10.339348 0.862713 -7.388716 236 1 0 10.339348 2.637287 -7.388716 237 1 0 8.855935 1.750000 -7.805564 238 6 0 14.019753 1.750000 -2.960950 239 1 0 14.111216 0.861140 -2.319635 240 1 0 14.111216 2.638860 -2.319635 241 6 0 15.084223 1.750000 -4.044410 242 1 0 16.081950 1.750000 -3.592147 243 1 0 14.988537 2.637257 -4.677817 244 1 0 14.988537 0.862743 -4.677817 245 8 0 10.480150 1.750000 4.932243 246 8 0 12.725808 1.750000 3.641150 247 6 0 9.284623 1.750000 5.710256 248 1 0 8.683387 0.861216 5.469795 249 1 0 8.683387 2.638784 5.469795 250 6 0 14.000681 1.750000 3.003822 251 1 0 14.097362 2.638905 2.363316 252 1 0 14.097362 0.861095 2.363316 253 6 0 15.056502 1.750000 4.095801 254 1 0 16.057851 1.750000 3.651607 255 1 0 14.955580 0.862764 4.728395 256 1 0 14.955580 2.637236 4.728395 257 6 0 9.693184 1.750000 7.173110 258 1 0 10.289888 0.862638 7.405960 259 1 0 8.803521 1.750000 7.812119 260 1 0 10.289888 2.637362 7.405960 261 8 0 -8.980150 1.750000 -4.932243 262 8 0 -11.225808 1.750000 -3.641150 263 8 0 -9.012476 1.750000 4.914495 264 8 0 -11.249700 1.750000 3.608075 265 6 0 -12.519753 1.750000 2.960950 266 1 0 -12.611215 0.861140 2.319635 267 1 0 -12.611215 2.638860 2.319635 268 6 0 -7.822627 1.750000 5.699815 269 1 0 -7.219597 0.861188 5.463404 270 1 0 -7.219597 2.638812 5.463404 271 6 0 -13.584223 1.750000 4.044410 272 1 0 -13.488536 0.862743 4.677817 273 1 0 -14.581950 1.750000 3.592147 274 1 0 -13.488536 2.637257 4.677817 275 6 0 -8.240965 1.750000 7.160036 276 1 0 -7.355935 1.750000 7.805564 277 1 0 -8.839348 0.862713 7.388716 278 1 0 -8.839348 2.637287 7.388716 279 6 0 -12.500681 1.750000 -3.003822 280 1 0 -12.597362 2.638905 -2.363316 281 1 0 -12.597362 0.861095 -2.363316 282 6 0 -13.556502 1.750000 -4.095801 283 1 0 -13.455579 2.637236 -4.728395 284 1 0 -14.557850 1.750000 -3.651607 285 1 0 -13.455579 0.862764 -4.728395 286 6 0 -7.784623 1.750000 -5.710256 287 1 0 -7.183387 0.861216 -5.469795 288 1 0 -7.183387 2.638784 -5.469795 289 6 0 -8.193184 1.750000 -7.173110 290 1 0 -7.303521 1.750000 -7.812119 291 1 0 -8.789888 2.637362 -7.405960 292 1 0 -8.789888 0.862638 -7.405960 293 8 0 0.632612 1.750000 -6.301507 294 8 0 0.867388 1.750000 6.301507 295 6 0 -0.319672 1.750000 7.093780 296 1 0 -0.923593 0.861258 6.860877 297 1 0 -0.923593 2.638742 6.860877 298 6 0 0.105256 1.750000 8.551979 299 1 0 0.704184 0.862436 8.778670 300 1 0 -0.776782 1.750000 9.201459 301 1 0 0.704184 2.637564 8.778670 302 6 0 1.819672 1.750000 -7.093780 303 1 0 2.423593 2.638742 -6.860877 304 1 0 2.423593 0.861258 -6.860877 305 6 0 1.394744 1.750000 -8.551979 306 1 0 2.276782 1.750000 -9.201459 307 1 0 0.795816 2.637564 -8.778670 308 1 0 0.795816 0.862436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 long axis 20 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995602 -1.750000 -2.140381 2 6 0 -2.218738 -1.750000 -2.835913 3 6 0 -2.213958 -1.750000 -4.238706 4 6 0 -1.002203 -1.750000 -4.941665 5 6 0 0.213198 -1.750000 -4.252764 6 6 0 0.217302 -1.750000 -2.840662 7 6 0 1.447274 -1.750000 -2.120620 8 1 0 -6.863053 -1.750000 -2.457635 9 6 0 -6.903538 -1.750000 -1.375914 10 6 0 -6.911911 -1.750000 1.382692 11 6 0 -8.146017 -1.750000 -0.713356 12 6 0 -5.680334 -1.750000 -0.708299 13 6 0 -5.684504 -1.750000 0.722555 14 6 0 -8.150341 -1.750000 0.712430 15 1 0 -6.878643 -1.750000 2.464721 16 6 0 -9.409117 -1.750000 -1.446231 17 6 0 -11.857985 -1.750000 -2.865938 18 6 0 -9.440691 -1.750000 -2.863997 19 6 0 -10.635073 -1.750000 -0.739702 20 6 0 -11.841519 -1.750000 -1.484508 21 6 0 -10.623405 -1.750000 -3.576081 22 1 0 -8.512044 -1.750000 -3.415872 23 1 0 -12.788172 -1.750000 -0.964070 24 6 0 -10.639635 -1.750000 0.722172 25 6 0 -10.647156 -1.750000 3.558416 26 6 0 -11.850960 -1.750000 1.458963 27 6 0 -9.418372 -1.750000 1.436867 28 6 0 -9.459627 -1.750000 2.854438 29 6 0 -11.876858 -1.750000 2.840232 30 1 0 -12.794021 -1.750000 0.932137 31 1 0 -8.534435 -1.750000 3.412182 32 6 0 -4.467138 -1.750000 -1.449183 33 6 0 -3.444359 -1.750000 -2.107840 34 6 0 -4.474158 -1.750000 1.467957 35 6 0 -3.447274 -1.750000 2.120620 36 6 0 -2.217302 -1.750000 2.840662 37 6 0 0.213957 -1.750000 4.238706 38 6 0 -2.213198 -1.750000 4.252764 39 6 0 -1.004398 -1.750000 2.140381 40 6 0 0.218738 -1.750000 2.835913 41 6 0 -0.997798 -1.750000 4.941665 42 1 0 -3.160227 -1.750000 4.777153 43 1 0 -1.007842 -1.750000 1.058210 44 1 0 1.143669 -1.750000 4.796620 45 1 0 -0.992159 -1.750000 -1.058210 46 1 0 -3.143669 -1.750000 -4.796620 47 1 0 1.160226 -1.750000 -4.777153 48 6 0 2.474157 -1.750000 -1.467957 49 6 0 1.444359 -1.750000 2.107839 50 6 0 2.467138 -1.750000 1.449183 51 6 0 3.684504 -1.750000 -0.722555 52 6 0 6.146016 -1.750000 0.713356 53 6 0 3.680334 -1.750000 0.708299 54 6 0 4.911911 -1.750000 -1.382692 55 6 0 6.150341 -1.750000 -0.712430 56 6 0 4.903538 -1.750000 1.375914 57 1 0 4.878643 -1.750000 -2.464721 58 1 0 4.863053 -1.750000 2.457635 59 6 0 7.418371 -1.750000 -1.436867 60 6 0 9.876858 -1.750000 -2.840232 61 6 0 8.639635 -1.750000 -0.722172 62 6 0 7.459627 -1.750000 -2.854438 63 6 0 8.647156 -1.750000 -3.558416 64 6 0 9.850960 -1.750000 -1.458963 65 1 0 6.534435 -1.750000 -3.412182 66 1 0 10.794021 -1.750000 -0.932137 67 6 0 7.409117 -1.750000 1.446231 68 6 0 9.857984 -1.750000 2.865938 69 6 0 7.440691 -1.750000 2.863997 70 6 0 8.635073 -1.750000 0.739702 71 6 0 9.841518 -1.750000 1.484508 72 6 0 8.623405 -1.750000 3.576081 73 1 0 6.512043 -1.750000 3.415872 74 1 0 10.788172 -1.750000 0.964070 75 8 0 10.999700 -1.750000 -3.608075 76 8 0 8.762476 -1.750000 -4.914495 77 6 0 7.572627 -1.750000 -5.699815 78 1 0 6.969597 -0.861188 -5.463404 79 1 0 6.969597 -2.638812 -5.463404 80 6 0 7.990965 -1.750000 -7.160036 81 1 0 8.589348 -2.637287 -7.388716 82 1 0 8.589348 -0.862713 -7.388716 83 1 0 7.105935 -1.750000 -7.805564 84 6 0 12.269753 -1.750000 -2.960950 85 1 0 12.361215 -2.638860 -2.319635 86 1 0 12.361215 -0.861140 -2.319635 87 6 0 13.334222 -1.750000 -4.044410 88 1 0 14.331950 -1.750000 -3.592147 89 1 0 13.238536 -0.862743 -4.677817 90 1 0 13.238536 -2.637257 -4.677817 91 8 0 8.730150 -1.750000 4.932243 92 8 0 10.975808 -1.750000 3.641150 93 6 0 7.534623 -1.750000 5.710256 94 1 0 6.933387 -2.638784 5.469795 95 1 0 6.933387 -0.861216 5.469795 96 6 0 12.250681 -1.750000 3.003822 97 1 0 12.347362 -0.861095 2.363316 98 1 0 12.347362 -2.638905 2.363316 99 6 0 13.306502 -1.750000 4.095801 100 1 0 14.307850 -1.750000 3.651607 101 1 0 13.205579 -2.637236 4.728395 102 1 0 13.205579 -0.862764 4.728395 103 6 0 7.943184 -1.750000 7.173110 104 1 0 8.539888 -2.637362 7.405960 105 1 0 7.053521 -1.750000 7.812119 106 1 0 8.539888 -0.862638 7.405960 107 8 0 -10.730150 -1.750000 -4.932243 108 8 0 -12.975808 -1.750000 -3.641150 109 8 0 -10.762476 -1.750000 4.914495 110 8 0 -12.999701 -1.750000 3.608074 111 6 0 -14.269753 -1.750000 2.960950 112 1 0 -14.361216 -2.638860 2.319635 113 1 0 -14.361216 -0.861140 2.319635 114 6 0 -9.572628 -1.750000 5.699815 115 1 0 -8.969598 -2.638812 5.463404 116 1 0 -8.969598 -0.861188 5.463404 117 6 0 -15.334223 -1.750000 4.044410 118 1 0 -15.238537 -2.637257 4.677817 119 1 0 -16.331950 -1.750000 3.592147 120 1 0 -15.238537 -0.862743 4.677817 121 6 0 -9.990966 -1.750000 7.160036 122 1 0 -9.105935 -1.750000 7.805564 123 1 0 -10.589348 -2.637287 7.388716 124 1 0 -10.589348 -0.862713 7.388716 125 6 0 -14.250681 -1.750000 -3.003822 126 1 0 -14.347363 -0.861095 -2.363316 127 1 0 -14.347363 -2.638905 -2.363316 128 6 0 -15.306503 -1.750000 -4.095801 129 1 0 -15.205580 -0.862764 -4.728395 130 1 0 -16.307851 -1.750000 -3.651607 131 1 0 -15.205580 -2.637236 -4.728395 132 6 0 -9.534623 -1.750000 -5.710256 133 1 0 -8.933387 -2.638784 -5.469795 134 1 0 -8.933387 -0.861216 -5.469795 135 6 0 -9.943184 -1.750000 -7.173110 136 1 0 -9.053521 -1.750000 -7.812119 137 1 0 -10.539888 -0.862638 -7.405960 138 1 0 -10.539888 -2.637362 -7.405960 139 8 0 -1.117388 -1.750000 -6.301507 140 8 0 -0.882612 -1.750000 6.301507 141 6 0 -2.069672 -1.750000 7.093780 142 1 0 -2.673593 -2.638742 6.860877 143 1 0 -2.673593 -0.861258 6.860877 144 6 0 -1.644744 -1.750000 8.551979 145 1 0 -1.045816 -2.637564 8.778670 146 1 0 -2.526782 -1.750000 9.201459 147 1 0 -1.045816 -0.862436 8.778670 148 6 0 0.069672 -1.750000 -7.093780 149 1 0 0.673593 -0.861258 -6.860877 150 1 0 0.673593 -2.638742 -6.860877 151 6 0 -0.355256 -1.750000 -8.551979 152 1 0 0.526782 -1.750000 -9.201459 153 1 0 -0.954184 -0.862436 -8.778670 154 1 0 -0.954184 -2.637564 -8.778670 155 6 0 1.004398 1.750000 -2.140381 156 6 0 -0.218738 1.750000 -2.835913 157 6 0 -0.213957 1.750000 -4.238706 158 6 0 0.997798 1.750000 -4.941665 159 6 0 2.213198 1.750000 -4.252764 160 6 0 2.217302 1.750000 -2.840662 161 6 0 3.447274 1.750000 -2.120620 162 1 0 -4.863053 1.750000 -2.457635 163 6 0 -4.903538 1.750000 -1.375914 164 6 0 -4.911911 1.750000 1.382692 165 6 0 -6.146016 1.750000 -0.713356 166 6 0 -3.680334 1.750000 -0.708299 167 6 0 -3.684504 1.750000 0.722555 168 6 0 -6.150341 1.750000 0.712430 169 1 0 -4.878643 1.750000 2.464721 170 6 0 -7.409117 1.750000 -1.446231 171 6 0 -9.857984 1.750000 -2.865938 172 6 0 -7.440691 1.750000 -2.863997 173 6 0 -8.635073 1.750000 -0.739702 174 6 0 -9.841518 1.750000 -1.484508 175 6 0 -8.623405 1.750000 -3.576081 176 1 0 -6.512043 1.750000 -3.415872 177 1 0 -10.788172 1.750000 -0.964070 178 6 0 -8.639635 1.750000 0.722172 179 6 0 -8.647156 1.750000 3.558416 180 6 0 -9.850960 1.750000 1.458963 181 6 0 -7.418371 1.750000 1.436867 182 6 0 -7.459627 1.750000 2.854438 183 6 0 -9.876858 1.750000 2.840232 184 1 0 -10.794021 1.750000 0.932137 185 1 0 -6.534435 1.750000 3.412182 186 6 0 -2.467138 1.750000 -1.449183 187 6 0 -1.444359 1.750000 -2.107839 188 6 0 -2.474157 1.750000 1.467957 189 6 0 -1.447274 1.750000 2.120620 190 6 0 -0.217302 1.750000 2.840662 191 6 0 2.213958 1.750000 4.238706 192 6 0 -0.213198 1.750000 4.252764 193 6 0 0.995602 1.750000 2.140381 194 6 0 2.218738 1.750000 2.835913 195 6 0 1.002203 1.750000 4.941665 196 1 0 -1.160226 1.750000 4.777153 197 1 0 0.992159 1.750000 1.058210 198 1 0 3.143669 1.750000 4.796620 199 1 0 1.007842 1.750000 -1.058210 200 1 0 -1.143669 1.750000 -4.796620 201 1 0 3.160227 1.750000 -4.777153 202 6 0 4.474158 1.750000 -1.467957 203 6 0 3.444359 1.750000 2.107840 204 6 0 4.467138 1.750000 1.449183 205 6 0 5.684504 1.750000 -0.722555 206 6 0 8.146017 1.750000 0.713356 207 6 0 5.680334 1.750000 0.708299 208 6 0 6.911911 1.750000 -1.382692 209 6 0 8.150341 1.750000 -0.712430 210 6 0 6.903538 1.750000 1.375914 211 1 0 6.878643 1.750000 -2.464721 212 1 0 6.863053 1.750000 2.457635 213 6 0 9.418372 1.750000 -1.436867 214 6 0 11.876858 1.750000 -2.840232 215 6 0 10.639635 1.750000 -0.722172 216 6 0 9.459627 1.750000 -2.854438 217 6 0 10.647156 1.750000 -3.558416 218 6 0 11.850960 1.750000 -1.458963 219 1 0 8.534435 1.750000 -3.412182 220 1 0 12.794021 1.750000 -0.932137 221 6 0 9.409117 1.750000 1.446231 222 6 0 11.857985 1.750000 2.865938 223 6 0 9.440691 1.750000 2.863997 224 6 0 10.635073 1.750000 0.739702 225 6 0 11.841519 1.750000 1.484508 226 6 0 10.623405 1.750000 3.576081 227 1 0 8.512044 1.750000 3.415872 228 1 0 12.788172 1.750000 0.964070 229 8 0 12.999701 1.750000 -3.608074 230 8 0 10.762476 1.750000 -4.914495 231 6 0 9.572628 1.750000 -5.699815 232 1 0 8.969598 2.638812 -5.463404 233 1 0 8.969598 0.861188 -5.463404 234 6 0 9.990966 1.750000 -7.160036 235 1 0 10.589348 0.862713 -7.388716 236 1 0 10.589348 2.637287 -7.388716 237 1 0 9.105935 1.750000 -7.805564 238 6 0 14.269753 1.750000 -2.960950 239 1 0 14.361216 0.861140 -2.319635 240 1 0 14.361216 2.638860 -2.319635 241 6 0 15.334223 1.750000 -4.044410 242 1 0 16.331950 1.750000 -3.592147 243 1 0 15.238537 2.637257 -4.677817 244 1 0 15.238537 0.862743 -4.677817 245 8 0 10.730150 1.750000 4.932243 246 8 0 12.975808 1.750000 3.641150 247 6 0 9.534623 1.750000 5.710256 248 1 0 8.933387 0.861216 5.469795 249 1 0 8.933387 2.638784 5.469795 250 6 0 14.250681 1.750000 3.003822 251 1 0 14.347363 2.638905 2.363316 252 1 0 14.347363 0.861095 2.363316 253 6 0 15.306503 1.750000 4.095801 254 1 0 16.307851 1.750000 3.651607 255 1 0 15.205580 0.862764 4.728395 256 1 0 15.205580 2.637236 4.728395 257 6 0 9.943184 1.750000 7.173110 258 1 0 10.539888 0.862638 7.405960 259 1 0 9.053521 1.750000 7.812119 260 1 0 10.539888 2.637362 7.405960 261 8 0 -8.730150 1.750000 -4.932243 262 8 0 -10.975808 1.750000 -3.641150 263 8 0 -8.762476 1.750000 4.914495 264 8 0 -10.999700 1.750000 3.608075 265 6 0 -12.269753 1.750000 2.960950 266 1 0 -12.361215 0.861140 2.319635 267 1 0 -12.361215 2.638860 2.319635 268 6 0 -7.572627 1.750000 5.699815 269 1 0 -6.969597 0.861188 5.463404 270 1 0 -6.969597 2.638812 5.463404 271 6 0 -13.334222 1.750000 4.044410 272 1 0 -13.238536 0.862743 4.677817 273 1 0 -14.331950 1.750000 3.592147 274 1 0 -13.238536 2.637257 4.677817 275 6 0 -7.990965 1.750000 7.160036 276 1 0 -7.105935 1.750000 7.805564 277 1 0 -8.589348 0.862713 7.388716 278 1 0 -8.589348 2.637287 7.388716 279 6 0 -12.250681 1.750000 -3.003822 280 1 0 -12.347362 2.638905 -2.363316 281 1 0 -12.347362 0.861095 -2.363316 282 6 0 -13.306502 1.750000 -4.095801 283 1 0 -13.205579 2.637236 -4.728395 284 1 0 -14.307850 1.750000 -3.651607 285 1 0 -13.205579 0.862764 -4.728395 286 6 0 -7.534623 1.750000 -5.710256 287 1 0 -6.933387 0.861216 -5.469795 288 1 0 -6.933387 2.638784 -5.469795 289 6 0 -7.943184 1.750000 -7.173110 290 1 0 -7.053521 1.750000 -7.812119 291 1 0 -8.539888 2.637362 -7.405960 292 1 0 -8.539888 0.862638 -7.405960 293 8 0 0.882612 1.750000 -6.301507 294 8 0 1.117388 1.750000 6.301507 295 6 0 -0.069672 1.750000 7.093780 296 1 0 -0.673593 0.861258 6.860877 297 1 0 -0.673593 2.638742 6.860877 298 6 0 0.355256 1.750000 8.551979 299 1 0 0.954184 0.862436 8.778670 300 1 0 -0.526782 1.750000 9.201459 301 1 0 0.954184 2.637564 8.778670 302 6 0 2.069672 1.750000 -7.093780 303 1 0 2.673593 2.638742 -6.860877 304 1 0 2.673593 0.861258 -6.860877 305 6 0 1.644744 1.750000 -8.551979 306 1 0 2.526782 1.750000 -9.201459 307 1 0 1.045816 2.637564 -8.778670 308 1 0 1.045816 0.862436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 long axis 25 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245602 -1.750000 -2.140381 2 6 0 -2.468738 -1.750000 -2.835913 3 6 0 -2.463958 -1.750000 -4.238706 4 6 0 -1.252203 -1.750000 -4.941665 5 6 0 -0.036802 -1.750000 -4.252764 6 6 0 -0.032698 -1.750000 -2.840662 7 6 0 1.197274 -1.750000 -2.120620 8 1 0 -7.113053 -1.750000 -2.457635 9 6 0 -7.153538 -1.750000 -1.375914 10 6 0 -7.161911 -1.750000 1.382692 11 6 0 -8.396017 -1.750000 -0.713356 12 6 0 -5.930334 -1.750000 -0.708299 13 6 0 -5.934504 -1.750000 0.722555 14 6 0 -8.400341 -1.750000 0.712430 15 1 0 -7.128643 -1.750000 2.464721 16 6 0 -9.659117 -1.750000 -1.446231 17 6 0 -12.107985 -1.750000 -2.865938 18 6 0 -9.690691 -1.750000 -2.863997 19 6 0 -10.885073 -1.750000 -0.739702 20 6 0 -12.091519 -1.750000 -1.484508 21 6 0 -10.873405 -1.750000 -3.576081 22 1 0 -8.762044 -1.750000 -3.415872 23 1 0 -13.038172 -1.750000 -0.964070 24 6 0 -10.889635 -1.750000 0.722172 25 6 0 -10.897156 -1.750000 3.558416 26 6 0 -12.100960 -1.750000 1.458963 27 6 0 -9.668372 -1.750000 1.436867 28 6 0 -9.709627 -1.750000 2.854438 29 6 0 -12.126858 -1.750000 2.840232 30 1 0 -13.044021 -1.750000 0.932137 31 1 0 -8.784435 -1.750000 3.412182 32 6 0 -4.717138 -1.750000 -1.449183 33 6 0 -3.694359 -1.750000 -2.107840 34 6 0 -4.724158 -1.750000 1.467957 35 6 0 -3.697274 -1.750000 2.120620 36 6 0 -2.467303 -1.750000 2.840662 37 6 0 -0.036043 -1.750000 4.238706 38 6 0 -2.463198 -1.750000 4.252764 39 6 0 -1.254398 -1.750000 2.140381 40 6 0 -0.031262 -1.750000 2.835913 41 6 0 -1.247798 -1.750000 4.941665 42 1 0 -3.410227 -1.750000 4.777153 43 1 0 -1.257842 -1.750000 1.058210 44 1 0 0.893669 -1.750000 4.796620 45 1 0 -1.242159 -1.750000 -1.058210 46 1 0 -3.393669 -1.750000 -4.796620 47 1 0 0.910226 -1.750000 -4.777153 48 6 0 2.224157 -1.750000 -1.467957 49 6 0 1.194359 -1.750000 2.107839 50 6 0 2.217138 -1.750000 1.449183 51 6 0 3.434504 -1.750000 -0.722555 52 6 0 5.896016 -1.750000 0.713356 53 6 0 3.430334 -1.750000 0.708299 54 6 0 4.661911 -1.750000 -1.382692 55 6 0 5.900341 -1.750000 -0.712430 56 6 0 4.653538 -1.750000 1.375914 57 1 0 4.628643 -1.750000 -2.464721 58 1 0 4.613053 -1.750000 2.457635 59 6 0 7.168371 -1.750000 -1.436867 60 6 0 9.626858 -1.750000 -2.840232 61 6 0 8.389635 -1.750000 -0.722172 62 6 0 7.209627 -1.750000 -2.854438 63 6 0 8.397156 -1.750000 -3.558416 64 6 0 9.600960 -1.750000 -1.458963 65 1 0 6.284435 -1.750000 -3.412182 66 1 0 10.544021 -1.750000 -0.932137 67 6 0 7.159117 -1.750000 1.446231 68 6 0 9.607984 -1.750000 2.865938 69 6 0 7.190691 -1.750000 2.863997 70 6 0 8.385073 -1.750000 0.739702 71 6 0 9.591518 -1.750000 1.484508 72 6 0 8.373405 -1.750000 3.576081 73 1 0 6.262043 -1.750000 3.415872 74 1 0 10.538172 -1.750000 0.964070 75 8 0 10.749700 -1.750000 -3.608075 76 8 0 8.512476 -1.750000 -4.914495 77 6 0 7.322627 -1.750000 -5.699815 78 1 0 6.719597 -0.861188 -5.463404 79 1 0 6.719597 -2.638812 -5.463404 80 6 0 7.740965 -1.750000 -7.160036 81 1 0 8.339348 -2.637287 -7.388716 82 1 0 8.339348 -0.862713 -7.388716 83 1 0 6.855935 -1.750000 -7.805564 84 6 0 12.019753 -1.750000 -2.960950 85 1 0 12.111215 -2.638860 -2.319635 86 1 0 12.111215 -0.861140 -2.319635 87 6 0 13.084222 -1.750000 -4.044410 88 1 0 14.081950 -1.750000 -3.592147 89 1 0 12.988536 -0.862743 -4.677817 90 1 0 12.988536 -2.637257 -4.677817 91 8 0 8.480150 -1.750000 4.932243 92 8 0 10.725808 -1.750000 3.641150 93 6 0 7.284623 -1.750000 5.710256 94 1 0 6.683387 -2.638784 5.469795 95 1 0 6.683387 -0.861216 5.469795 96 6 0 12.000681 -1.750000 3.003822 97 1 0 12.097362 -0.861095 2.363316 98 1 0 12.097362 -2.638905 2.363316 99 6 0 13.056502 -1.750000 4.095801 100 1 0 14.057850 -1.750000 3.651607 101 1 0 12.955579 -2.637236 4.728395 102 1 0 12.955579 -0.862764 4.728395 103 6 0 7.693184 -1.750000 7.173110 104 1 0 8.289887 -2.637362 7.405960 105 1 0 6.803521 -1.750000 7.812119 106 1 0 8.289887 -0.862638 7.405960 107 8 0 -10.980150 -1.750000 -4.932243 108 8 0 -13.225808 -1.750000 -3.641150 109 8 0 -11.012476 -1.750000 4.914495 110 8 0 -13.249701 -1.750000 3.608074 111 6 0 -14.519753 -1.750000 2.960950 112 1 0 -14.611216 -2.638860 2.319635 113 1 0 -14.611216 -0.861140 2.319635 114 6 0 -9.822628 -1.750000 5.699815 115 1 0 -9.219598 -2.638812 5.463404 116 1 0 -9.219598 -0.861188 5.463404 117 6 0 -15.584223 -1.750000 4.044410 118 1 0 -15.488537 -2.637257 4.677817 119 1 0 -16.581950 -1.750000 3.592147 120 1 0 -15.488537 -0.862743 4.677817 121 6 0 -10.240966 -1.750000 7.160036 122 1 0 -9.355935 -1.750000 7.805564 123 1 0 -10.839348 -2.637287 7.388716 124 1 0 -10.839348 -0.862713 7.388716 125 6 0 -14.500682 -1.750000 -3.003822 126 1 0 -14.597363 -0.861095 -2.363316 127 1 0 -14.597363 -2.638905 -2.363316 128 6 0 -15.556503 -1.750000 -4.095801 129 1 0 -15.455580 -0.862764 -4.728395 130 1 0 -16.557851 -1.750000 -3.651607 131 1 0 -15.455580 -2.637236 -4.728395 132 6 0 -9.784623 -1.750000 -5.710256 133 1 0 -9.183387 -2.638784 -5.469795 134 1 0 -9.183387 -0.861216 -5.469795 135 6 0 -10.193184 -1.750000 -7.173110 136 1 0 -9.303521 -1.750000 -7.812119 137 1 0 -10.789888 -0.862638 -7.405960 138 1 0 -10.789888 -2.637362 -7.405960 139 8 0 -1.367388 -1.750000 -6.301507 140 8 0 -1.132612 -1.750000 6.301507 141 6 0 -2.319672 -1.750000 7.093780 142 1 0 -2.923594 -2.638742 6.860877 143 1 0 -2.923594 -0.861258 6.860877 144 6 0 -1.894744 -1.750000 8.551979 145 1 0 -1.295816 -2.637564 8.778670 146 1 0 -2.776782 -1.750000 9.201459 147 1 0 -1.295816 -0.862436 8.778670 148 6 0 -0.180328 -1.750000 -7.093780 149 1 0 0.423593 -0.861258 -6.860877 150 1 0 0.423593 -2.638742 -6.860877 151 6 0 -0.605256 -1.750000 -8.551979 152 1 0 0.276782 -1.750000 -9.201459 153 1 0 -1.204184 -0.862436 -8.778670 154 1 0 -1.204184 -2.637564 -8.778670 155 6 0 1.254398 1.750000 -2.140381 156 6 0 0.031262 1.750000 -2.835913 157 6 0 0.036043 1.750000 -4.238706 158 6 0 1.247798 1.750000 -4.941665 159 6 0 2.463198 1.750000 -4.252764 160 6 0 2.467303 1.750000 -2.840662 161 6 0 3.697274 1.750000 -2.120620 162 1 0 -4.613053 1.750000 -2.457635 163 6 0 -4.653538 1.750000 -1.375914 164 6 0 -4.661911 1.750000 1.382692 165 6 0 -5.896016 1.750000 -0.713356 166 6 0 -3.430334 1.750000 -0.708299 167 6 0 -3.434504 1.750000 0.722555 168 6 0 -5.900341 1.750000 0.712430 169 1 0 -4.628643 1.750000 2.464721 170 6 0 -7.159117 1.750000 -1.446231 171 6 0 -9.607984 1.750000 -2.865938 172 6 0 -7.190691 1.750000 -2.863997 173 6 0 -8.385073 1.750000 -0.739702 174 6 0 -9.591518 1.750000 -1.484508 175 6 0 -8.373405 1.750000 -3.576081 176 1 0 -6.262043 1.750000 -3.415872 177 1 0 -10.538172 1.750000 -0.964070 178 6 0 -8.389635 1.750000 0.722172 179 6 0 -8.397156 1.750000 3.558416 180 6 0 -9.600960 1.750000 1.458963 181 6 0 -7.168371 1.750000 1.436867 182 6 0 -7.209627 1.750000 2.854438 183 6 0 -9.626858 1.750000 2.840232 184 1 0 -10.544021 1.750000 0.932137 185 1 0 -6.284435 1.750000 3.412182 186 6 0 -2.217138 1.750000 -1.449183 187 6 0 -1.194359 1.750000 -2.107839 188 6 0 -2.224157 1.750000 1.467957 189 6 0 -1.197274 1.750000 2.120620 190 6 0 0.032698 1.750000 2.840662 191 6 0 2.463958 1.750000 4.238706 192 6 0 0.036802 1.750000 4.252764 193 6 0 1.245602 1.750000 2.140381 194 6 0 2.468738 1.750000 2.835913 195 6 0 1.252203 1.750000 4.941665 196 1 0 -0.910226 1.750000 4.777153 197 1 0 1.242159 1.750000 1.058210 198 1 0 3.393669 1.750000 4.796620 199 1 0 1.257842 1.750000 -1.058210 200 1 0 -0.893669 1.750000 -4.796620 201 1 0 3.410227 1.750000 -4.777153 202 6 0 4.724158 1.750000 -1.467957 203 6 0 3.694359 1.750000 2.107840 204 6 0 4.717138 1.750000 1.449183 205 6 0 5.934504 1.750000 -0.722555 206 6 0 8.396017 1.750000 0.713356 207 6 0 5.930334 1.750000 0.708299 208 6 0 7.161911 1.750000 -1.382692 209 6 0 8.400341 1.750000 -0.712430 210 6 0 7.153538 1.750000 1.375914 211 1 0 7.128643 1.750000 -2.464721 212 1 0 7.113053 1.750000 2.457635 213 6 0 9.668372 1.750000 -1.436867 214 6 0 12.126858 1.750000 -2.840232 215 6 0 10.889635 1.750000 -0.722172 216 6 0 9.709627 1.750000 -2.854438 217 6 0 10.897156 1.750000 -3.558416 218 6 0 12.100960 1.750000 -1.458963 219 1 0 8.784435 1.750000 -3.412182 220 1 0 13.044021 1.750000 -0.932137 221 6 0 9.659117 1.750000 1.446231 222 6 0 12.107985 1.750000 2.865938 223 6 0 9.690691 1.750000 2.863997 224 6 0 10.885073 1.750000 0.739702 225 6 0 12.091519 1.750000 1.484508 226 6 0 10.873405 1.750000 3.576081 227 1 0 8.762044 1.750000 3.415872 228 1 0 13.038172 1.750000 0.964070 229 8 0 13.249701 1.750000 -3.608074 230 8 0 11.012476 1.750000 -4.914495 231 6 0 9.822628 1.750000 -5.699815 232 1 0 9.219598 2.638812 -5.463404 233 1 0 9.219598 0.861188 -5.463404 234 6 0 10.240966 1.750000 -7.160036 235 1 0 10.839348 0.862713 -7.388716 236 1 0 10.839348 2.637287 -7.388716 237 1 0 9.355935 1.750000 -7.805564 238 6 0 14.519753 1.750000 -2.960950 239 1 0 14.611216 0.861140 -2.319635 240 1 0 14.611216 2.638860 -2.319635 241 6 0 15.584223 1.750000 -4.044410 242 1 0 16.581950 1.750000 -3.592147 243 1 0 15.488537 2.637257 -4.677817 244 1 0 15.488537 0.862743 -4.677817 245 8 0 10.980150 1.750000 4.932243 246 8 0 13.225808 1.750000 3.641150 247 6 0 9.784623 1.750000 5.710256 248 1 0 9.183387 0.861216 5.469795 249 1 0 9.183387 2.638784 5.469795 250 6 0 14.500682 1.750000 3.003822 251 1 0 14.597363 2.638905 2.363316 252 1 0 14.597363 0.861095 2.363316 253 6 0 15.556503 1.750000 4.095801 254 1 0 16.557851 1.750000 3.651607 255 1 0 15.455580 0.862764 4.728395 256 1 0 15.455580 2.637236 4.728395 257 6 0 10.193184 1.750000 7.173110 258 1 0 10.789888 0.862638 7.405960 259 1 0 9.303521 1.750000 7.812119 260 1 0 10.789888 2.637362 7.405960 261 8 0 -8.480150 1.750000 -4.932243 262 8 0 -10.725808 1.750000 -3.641150 263 8 0 -8.512476 1.750000 4.914495 264 8 0 -10.749700 1.750000 3.608075 265 6 0 -12.019753 1.750000 2.960950 266 1 0 -12.111215 0.861140 2.319635 267 1 0 -12.111215 2.638860 2.319635 268 6 0 -7.322627 1.750000 5.699815 269 1 0 -6.719597 0.861188 5.463404 270 1 0 -6.719597 2.638812 5.463404 271 6 0 -13.084222 1.750000 4.044410 272 1 0 -12.988536 0.862743 4.677817 273 1 0 -14.081950 1.750000 3.592147 274 1 0 -12.988536 2.637257 4.677817 275 6 0 -7.740965 1.750000 7.160036 276 1 0 -6.855935 1.750000 7.805564 277 1 0 -8.339348 0.862713 7.388716 278 1 0 -8.339348 2.637287 7.388716 279 6 0 -12.000681 1.750000 -3.003822 280 1 0 -12.097362 2.638905 -2.363316 281 1 0 -12.097362 0.861095 -2.363316 282 6 0 -13.056502 1.750000 -4.095801 283 1 0 -12.955579 2.637236 -4.728395 284 1 0 -14.057850 1.750000 -3.651607 285 1 0 -12.955579 0.862764 -4.728395 286 6 0 -7.284623 1.750000 -5.710256 287 1 0 -6.683387 0.861216 -5.469795 288 1 0 -6.683387 2.638784 -5.469795 289 6 0 -7.693184 1.750000 -7.173110 290 1 0 -6.803521 1.750000 -7.812119 291 1 0 -8.289887 2.637362 -7.405960 292 1 0 -8.289887 0.862638 -7.405960 293 8 0 1.132612 1.750000 -6.301507 294 8 0 1.367388 1.750000 6.301507 295 6 0 0.180328 1.750000 7.093780 296 1 0 -0.423593 0.861258 6.860877 297 1 0 -0.423593 2.638742 6.860877 298 6 0 0.605256 1.750000 8.551979 299 1 0 1.204184 0.862436 8.778670 300 1 0 -0.276782 1.750000 9.201459 301 1 0 1.204184 2.637564 8.778670 302 6 0 2.319672 1.750000 -7.093780 303 1 0 2.923594 2.638742 -6.860877 304 1 0 2.923594 0.861258 -6.860877 305 6 0 1.894744 1.750000 -8.551979 306 1 0 2.776782 1.750000 -9.201459 307 1 0 1.295816 2.637564 -8.778670 308 1 0 1.295816 0.862436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 long axis 30 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495602 -1.750000 -2.140381 2 6 0 -2.718738 -1.750000 -2.835913 3 6 0 -2.713958 -1.750000 -4.238706 4 6 0 -1.502203 -1.750000 -4.941665 5 6 0 -0.286802 -1.750000 -4.252764 6 6 0 -0.282698 -1.750000 -2.840662 7 6 0 0.947274 -1.750000 -2.120620 8 1 0 -7.363053 -1.750000 -2.457635 9 6 0 -7.403538 -1.750000 -1.375914 10 6 0 -7.411911 -1.750000 1.382692 11 6 0 -8.646017 -1.750000 -0.713356 12 6 0 -6.180334 -1.750000 -0.708299 13 6 0 -6.184504 -1.750000 0.722555 14 6 0 -8.650341 -1.750000 0.712430 15 1 0 -7.378643 -1.750000 2.464721 16 6 0 -9.909117 -1.750000 -1.446231 17 6 0 -12.357985 -1.750000 -2.865938 18 6 0 -9.940691 -1.750000 -2.863997 19 6 0 -11.135073 -1.750000 -0.739702 20 6 0 -12.341519 -1.750000 -1.484508 21 6 0 -11.123405 -1.750000 -3.576081 22 1 0 -9.012044 -1.750000 -3.415872 23 1 0 -13.288172 -1.750000 -0.964070 24 6 0 -11.139635 -1.750000 0.722172 25 6 0 -11.147156 -1.750000 3.558416 26 6 0 -12.350960 -1.750000 1.458963 27 6 0 -9.918372 -1.750000 1.436867 28 6 0 -9.959627 -1.750000 2.854438 29 6 0 -12.376858 -1.750000 2.840232 30 1 0 -13.294021 -1.750000 0.932137 31 1 0 -9.034435 -1.750000 3.412182 32 6 0 -4.967139 -1.750000 -1.449183 33 6 0 -3.944359 -1.750000 -2.107840 34 6 0 -4.974158 -1.750000 1.467957 35 6 0 -3.947274 -1.750000 2.120620 36 6 0 -2.717303 -1.750000 2.840662 37 6 0 -0.286043 -1.750000 4.238706 38 6 0 -2.713198 -1.750000 4.252764 39 6 0 -1.504398 -1.750000 2.140381 40 6 0 -0.281262 -1.750000 2.835913 41 6 0 -1.497798 -1.750000 4.941665 42 1 0 -3.660227 -1.750000 4.777153 43 1 0 -1.507842 -1.750000 1.058210 44 1 0 0.643669 -1.750000 4.796620 45 1 0 -1.492159 -1.750000 -1.058210 46 1 0 -3.643669 -1.750000 -4.796620 47 1 0 0.660226 -1.750000 -4.777153 48 6 0 1.974157 -1.750000 -1.467957 49 6 0 0.944359 -1.750000 2.107839 50 6 0 1.967138 -1.750000 1.449183 51 6 0 3.184504 -1.750000 -0.722555 52 6 0 5.646016 -1.750000 0.713356 53 6 0 3.180333 -1.750000 0.708299 54 6 0 4.411911 -1.750000 -1.382692 55 6 0 5.650341 -1.750000 -0.712430 56 6 0 4.403538 -1.750000 1.375914 57 1 0 4.378643 -1.750000 -2.464721 58 1 0 4.363053 -1.750000 2.457635 59 6 0 6.918371 -1.750000 -1.436867 60 6 0 9.376858 -1.750000 -2.840232 61 6 0 8.139635 -1.750000 -0.722172 62 6 0 6.959627 -1.750000 -2.854438 63 6 0 8.147155 -1.750000 -3.558416 64 6 0 9.350960 -1.750000 -1.458963 65 1 0 6.034435 -1.750000 -3.412182 66 1 0 10.294021 -1.750000 -0.932137 67 6 0 6.909117 -1.750000 1.446231 68 6 0 9.357984 -1.750000 2.865938 69 6 0 6.940691 -1.750000 2.863997 70 6 0 8.135072 -1.750000 0.739702 71 6 0 9.341518 -1.750000 1.484508 72 6 0 8.123405 -1.750000 3.576081 73 1 0 6.012043 -1.750000 3.415872 74 1 0 10.288172 -1.750000 0.964070 75 8 0 10.499700 -1.750000 -3.608075 76 8 0 8.262476 -1.750000 -4.914495 77 6 0 7.072627 -1.750000 -5.699815 78 1 0 6.469597 -0.861188 -5.463404 79 1 0 6.469597 -2.638812 -5.463404 80 6 0 7.490965 -1.750000 -7.160036 81 1 0 8.089348 -2.637287 -7.388716 82 1 0 8.089348 -0.862713 -7.388716 83 1 0 6.605935 -1.750000 -7.805564 84 6 0 11.769753 -1.750000 -2.960950 85 1 0 11.861215 -2.638860 -2.319635 86 1 0 11.861215 -0.861140 -2.319635 87 6 0 12.834222 -1.750000 -4.044410 88 1 0 13.831949 -1.750000 -3.592147 89 1 0 12.738536 -0.862743 -4.677817 90 1 0 12.738536 -2.637257 -4.677817 91 8 0 8.230150 -1.750000 4.932243 92 8 0 10.475808 -1.750000 3.641150 93 6 0 7.034623 -1.750000 5.710256 94 1 0 6.433387 -2.638784 5.469795 95 1 0 6.433387 -0.861216 5.469795 96 6 0 11.750681 -1.750000 3.003822 97 1 0 11.847362 -0.861095 2.363316 98 1 0 11.847362 -2.638905 2.363316 99 6 0 12.806502 -1.750000 4.095801 100 1 0 13.807850 -1.750000 3.651607 101 1 0 12.705579 -2.637236 4.728395 102 1 0 12.705579 -0.862764 4.728395 103 6 0 7.443184 -1.750000 7.173110 104 1 0 8.039887 -2.637362 7.405960 105 1 0 6.553521 -1.750000 7.812119 106 1 0 8.039887 -0.862638 7.405960 107 8 0 -11.230150 -1.750000 -4.932243 108 8 0 -13.475808 -1.750000 -3.641150 109 8 0 -11.262476 -1.750000 4.914495 110 8 0 -13.499701 -1.750000 3.608074 111 6 0 -14.769753 -1.750000 2.960950 112 1 0 -14.861216 -2.638860 2.319635 113 1 0 -14.861216 -0.861140 2.319635 114 6 0 -10.072628 -1.750000 5.699815 115 1 0 -9.469598 -2.638812 5.463404 116 1 0 -9.469598 -0.861188 5.463404 117 6 0 -15.834223 -1.750000 4.044410 118 1 0 -15.738537 -2.637257 4.677817 119 1 0 -16.831950 -1.750000 3.592147 120 1 0 -15.738537 -0.862743 4.677817 121 6 0 -10.490966 -1.750000 7.160036 122 1 0 -9.605935 -1.750000 7.805564 123 1 0 -11.089348 -2.637287 7.388716 124 1 0 -11.089348 -0.862713 7.388716 125 6 0 -14.750682 -1.750000 -3.003822 126 1 0 -14.847363 -0.861095 -2.363316 127 1 0 -14.847363 -2.638905 -2.363316 128 6 0 -15.806503 -1.750000 -4.095801 129 1 0 -15.705580 -0.862764 -4.728395 130 1 0 -16.807851 -1.750000 -3.651607 131 1 0 -15.705580 -2.637236 -4.728395 132 6 0 -10.034623 -1.750000 -5.710256 133 1 0 -9.433387 -2.638784 -5.469795 134 1 0 -9.433387 -0.861216 -5.469795 135 6 0 -10.443184 -1.750000 -7.173110 136 1 0 -9.553521 -1.750000 -7.812119 137 1 0 -11.039888 -0.862638 -7.405960 138 1 0 -11.039888 -2.637362 -7.405960 139 8 0 -1.617388 -1.750000 -6.301507 140 8 0 -1.382612 -1.750000 6.301507 141 6 0 -2.569673 -1.750000 7.093780 142 1 0 -3.173594 -2.638742 6.860877 143 1 0 -3.173594 -0.861258 6.860877 144 6 0 -2.144744 -1.750000 8.551979 145 1 0 -1.545816 -2.637564 8.778670 146 1 0 -3.026782 -1.750000 9.201459 147 1 0 -1.545816 -0.862436 8.778670 148 6 0 -0.430328 -1.750000 -7.093780 149 1 0 0.173593 -0.861258 -6.860877 150 1 0 0.173593 -2.638742 -6.860877 151 6 0 -0.855256 -1.750000 -8.551979 152 1 0 0.026782 -1.750000 -9.201459 153 1 0 -1.454184 -0.862436 -8.778670 154 1 0 -1.454184 -2.637564 -8.778670 155 6 0 1.504398 1.750000 -2.140381 156 6 0 0.281262 1.750000 -2.835913 157 6 0 0.286043 1.750000 -4.238706 158 6 0 1.497798 1.750000 -4.941665 159 6 0 2.713198 1.750000 -4.252764 160 6 0 2.717303 1.750000 -2.840662 161 6 0 3.947274 1.750000 -2.120620 162 1 0 -4.363053 1.750000 -2.457635 163 6 0 -4.403538 1.750000 -1.375914 164 6 0 -4.411911 1.750000 1.382692 165 6 0 -5.646016 1.750000 -0.713356 166 6 0 -3.180333 1.750000 -0.708299 167 6 0 -3.184504 1.750000 0.722555 168 6 0 -5.650341 1.750000 0.712430 169 1 0 -4.378643 1.750000 2.464721 170 6 0 -6.909117 1.750000 -1.446231 171 6 0 -9.357984 1.750000 -2.865938 172 6 0 -6.940691 1.750000 -2.863997 173 6 0 -8.135072 1.750000 -0.739702 174 6 0 -9.341518 1.750000 -1.484508 175 6 0 -8.123405 1.750000 -3.576081 176 1 0 -6.012043 1.750000 -3.415872 177 1 0 -10.288172 1.750000 -0.964070 178 6 0 -8.139635 1.750000 0.722172 179 6 0 -8.147155 1.750000 3.558416 180 6 0 -9.350960 1.750000 1.458963 181 6 0 -6.918371 1.750000 1.436867 182 6 0 -6.959627 1.750000 2.854438 183 6 0 -9.376858 1.750000 2.840232 184 1 0 -10.294021 1.750000 0.932137 185 1 0 -6.034435 1.750000 3.412182 186 6 0 -1.967138 1.750000 -1.449183 187 6 0 -0.944359 1.750000 -2.107839 188 6 0 -1.974157 1.750000 1.467957 189 6 0 -0.947274 1.750000 2.120620 190 6 0 0.282698 1.750000 2.840662 191 6 0 2.713958 1.750000 4.238706 192 6 0 0.286802 1.750000 4.252764 193 6 0 1.495602 1.750000 2.140381 194 6 0 2.718738 1.750000 2.835913 195 6 0 1.502203 1.750000 4.941665 196 1 0 -0.660226 1.750000 4.777153 197 1 0 1.492159 1.750000 1.058210 198 1 0 3.643669 1.750000 4.796620 199 1 0 1.507842 1.750000 -1.058210 200 1 0 -0.643669 1.750000 -4.796620 201 1 0 3.660227 1.750000 -4.777153 202 6 0 4.974158 1.750000 -1.467957 203 6 0 3.944359 1.750000 2.107840 204 6 0 4.967139 1.750000 1.449183 205 6 0 6.184504 1.750000 -0.722555 206 6 0 8.646017 1.750000 0.713356 207 6 0 6.180334 1.750000 0.708299 208 6 0 7.411911 1.750000 -1.382692 209 6 0 8.650341 1.750000 -0.712430 210 6 0 7.403538 1.750000 1.375914 211 1 0 7.378643 1.750000 -2.464721 212 1 0 7.363053 1.750000 2.457635 213 6 0 9.918372 1.750000 -1.436867 214 6 0 12.376858 1.750000 -2.840232 215 6 0 11.139635 1.750000 -0.722172 216 6 0 9.959627 1.750000 -2.854438 217 6 0 11.147156 1.750000 -3.558416 218 6 0 12.350960 1.750000 -1.458963 219 1 0 9.034435 1.750000 -3.412182 220 1 0 13.294021 1.750000 -0.932137 221 6 0 9.909117 1.750000 1.446231 222 6 0 12.357985 1.750000 2.865938 223 6 0 9.940691 1.750000 2.863997 224 6 0 11.135073 1.750000 0.739702 225 6 0 12.341519 1.750000 1.484508 226 6 0 11.123405 1.750000 3.576081 227 1 0 9.012044 1.750000 3.415872 228 1 0 13.288172 1.750000 0.964070 229 8 0 13.499701 1.750000 -3.608074 230 8 0 11.262476 1.750000 -4.914495 231 6 0 10.072628 1.750000 -5.699815 232 1 0 9.469598 2.638812 -5.463404 233 1 0 9.469598 0.861188 -5.463404 234 6 0 10.490966 1.750000 -7.160036 235 1 0 11.089348 0.862713 -7.388716 236 1 0 11.089348 2.637287 -7.388716 237 1 0 9.605935 1.750000 -7.805564 238 6 0 14.769753 1.750000 -2.960950 239 1 0 14.861216 0.861140 -2.319635 240 1 0 14.861216 2.638860 -2.319635 241 6 0 15.834223 1.750000 -4.044410 242 1 0 16.831950 1.750000 -3.592147 243 1 0 15.738537 2.637257 -4.677817 244 1 0 15.738537 0.862743 -4.677817 245 8 0 11.230150 1.750000 4.932243 246 8 0 13.475808 1.750000 3.641150 247 6 0 10.034623 1.750000 5.710256 248 1 0 9.433387 0.861216 5.469795 249 1 0 9.433387 2.638784 5.469795 250 6 0 14.750682 1.750000 3.003822 251 1 0 14.847363 2.638905 2.363316 252 1 0 14.847363 0.861095 2.363316 253 6 0 15.806503 1.750000 4.095801 254 1 0 16.807851 1.750000 3.651607 255 1 0 15.705580 0.862764 4.728395 256 1 0 15.705580 2.637236 4.728395 257 6 0 10.443184 1.750000 7.173110 258 1 0 11.039888 0.862638 7.405960 259 1 0 9.553521 1.750000 7.812119 260 1 0 11.039888 2.637362 7.405960 261 8 0 -8.230150 1.750000 -4.932243 262 8 0 -10.475808 1.750000 -3.641150 263 8 0 -8.262476 1.750000 4.914495 264 8 0 -10.499700 1.750000 3.608075 265 6 0 -11.769753 1.750000 2.960950 266 1 0 -11.861215 0.861140 2.319635 267 1 0 -11.861215 2.638860 2.319635 268 6 0 -7.072627 1.750000 5.699815 269 1 0 -6.469597 0.861188 5.463404 270 1 0 -6.469597 2.638812 5.463404 271 6 0 -12.834222 1.750000 4.044410 272 1 0 -12.738536 0.862743 4.677817 273 1 0 -13.831949 1.750000 3.592147 274 1 0 -12.738536 2.637257 4.677817 275 6 0 -7.490965 1.750000 7.160036 276 1 0 -6.605935 1.750000 7.805564 277 1 0 -8.089348 0.862713 7.388716 278 1 0 -8.089348 2.637287 7.388716 279 6 0 -11.750681 1.750000 -3.003822 280 1 0 -11.847362 2.638905 -2.363316 281 1 0 -11.847362 0.861095 -2.363316 282 6 0 -12.806502 1.750000 -4.095801 283 1 0 -12.705579 2.637236 -4.728395 284 1 0 -13.807850 1.750000 -3.651607 285 1 0 -12.705579 0.862764 -4.728395 286 6 0 -7.034623 1.750000 -5.710256 287 1 0 -6.433387 0.861216 -5.469795 288 1 0 -6.433387 2.638784 -5.469795 289 6 0 -7.443184 1.750000 -7.173110 290 1 0 -6.553521 1.750000 -7.812119 291 1 0 -8.039887 2.637362 -7.405960 292 1 0 -8.039887 0.862638 -7.405960 293 8 0 1.382612 1.750000 -6.301507 294 8 0 1.617388 1.750000 6.301507 295 6 0 0.430328 1.750000 7.093780 296 1 0 -0.173593 0.861258 6.860877 297 1 0 -0.173593 2.638742 6.860877 298 6 0 0.855256 1.750000 8.551979 299 1 0 1.454184 0.862436 8.778670 300 1 0 -0.026782 1.750000 9.201459 301 1 0 1.454184 2.637564 8.778670 302 6 0 2.569673 1.750000 -7.093780 303 1 0 3.173594 2.638742 -6.860877 304 1 0 3.173594 0.861258 -6.860877 305 6 0 2.144744 1.750000 -8.551979 306 1 0 3.026782 1.750000 -9.201459 307 1 0 1.545816 2.637564 -8.778670 308 1 0 1.545816 0.862436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 long axis 35 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745603 -1.750000 -2.140381 2 6 0 -2.968738 -1.750000 -2.835913 3 6 0 -2.963958 -1.750000 -4.238706 4 6 0 -1.752203 -1.750000 -4.941665 5 6 0 -0.536802 -1.750000 -4.252764 6 6 0 -0.532698 -1.750000 -2.840662 7 6 0 0.697274 -1.750000 -2.120620 8 1 0 -7.613053 -1.750000 -2.457635 9 6 0 -7.653538 -1.750000 -1.375914 10 6 0 -7.661911 -1.750000 1.382692 11 6 0 -8.896017 -1.750000 -0.713356 12 6 0 -6.430334 -1.750000 -0.708299 13 6 0 -6.434504 -1.750000 0.722555 14 6 0 -8.900341 -1.750000 0.712430 15 1 0 -7.628643 -1.750000 2.464721 16 6 0 -10.159117 -1.750000 -1.446231 17 6 0 -12.607985 -1.750000 -2.865938 18 6 0 -10.190691 -1.750000 -2.863997 19 6 0 -11.385073 -1.750000 -0.739702 20 6 0 -12.591519 -1.750000 -1.484508 21 6 0 -11.373405 -1.750000 -3.576081 22 1 0 -9.262044 -1.750000 -3.415872 23 1 0 -13.538173 -1.750000 -0.964070 24 6 0 -11.389635 -1.750000 0.722172 25 6 0 -11.397156 -1.750000 3.558416 26 6 0 -12.600960 -1.750000 1.458963 27 6 0 -10.168372 -1.750000 1.436867 28 6 0 -10.209627 -1.750000 2.854438 29 6 0 -12.626858 -1.750000 2.840232 30 1 0 -13.544021 -1.750000 0.932137 31 1 0 -9.284435 -1.750000 3.412182 32 6 0 -5.217139 -1.750000 -1.449183 33 6 0 -4.194359 -1.750000 -2.107840 34 6 0 -5.224158 -1.750000 1.467957 35 6 0 -4.197274 -1.750000 2.120620 36 6 0 -2.967303 -1.750000 2.840662 37 6 0 -0.536043 -1.750000 4.238706 38 6 0 -2.963198 -1.750000 4.252764 39 6 0 -1.754398 -1.750000 2.140381 40 6 0 -0.531262 -1.750000 2.835913 41 6 0 -1.747798 -1.750000 4.941665 42 1 0 -3.910227 -1.750000 4.777153 43 1 0 -1.757842 -1.750000 1.058210 44 1 0 0.393669 -1.750000 4.796620 45 1 0 -1.742159 -1.750000 -1.058210 46 1 0 -3.893670 -1.750000 -4.796620 47 1 0 0.410226 -1.750000 -4.777153 48 6 0 1.724157 -1.750000 -1.467957 49 6 0 0.694359 -1.750000 2.107839 50 6 0 1.717138 -1.750000 1.449183 51 6 0 2.934504 -1.750000 -0.722555 52 6 0 5.396016 -1.750000 0.713356 53 6 0 2.930333 -1.750000 0.708299 54 6 0 4.161911 -1.750000 -1.382692 55 6 0 5.400341 -1.750000 -0.712430 56 6 0 4.153538 -1.750000 1.375914 57 1 0 4.128643 -1.750000 -2.464721 58 1 0 4.113053 -1.750000 2.457635 59 6 0 6.668371 -1.750000 -1.436867 60 6 0 9.126858 -1.750000 -2.840232 61 6 0 7.889635 -1.750000 -0.722172 62 6 0 6.709627 -1.750000 -2.854438 63 6 0 7.897155 -1.750000 -3.558416 64 6 0 9.100960 -1.750000 -1.458963 65 1 0 5.784435 -1.750000 -3.412182 66 1 0 10.044021 -1.750000 -0.932137 67 6 0 6.659117 -1.750000 1.446231 68 6 0 9.107984 -1.750000 2.865938 69 6 0 6.690691 -1.750000 2.863997 70 6 0 7.885072 -1.750000 0.739702 71 6 0 9.091518 -1.750000 1.484508 72 6 0 7.873405 -1.750000 3.576081 73 1 0 5.762043 -1.750000 3.415872 74 1 0 10.038172 -1.750000 0.964070 75 8 0 10.249700 -1.750000 -3.608075 76 8 0 8.012475 -1.750000 -4.914495 77 6 0 6.822627 -1.750000 -5.699815 78 1 0 6.219597 -0.861188 -5.463404 79 1 0 6.219597 -2.638812 -5.463404 80 6 0 7.240965 -1.750000 -7.160036 81 1 0 7.839348 -2.637287 -7.388716 82 1 0 7.839348 -0.862713 -7.388716 83 1 0 6.355935 -1.750000 -7.805564 84 6 0 11.519753 -1.750000 -2.960950 85 1 0 11.611215 -2.638860 -2.319635 86 1 0 11.611215 -0.861140 -2.319635 87 6 0 12.584222 -1.750000 -4.044410 88 1 0 13.581949 -1.750000 -3.592147 89 1 0 12.488536 -0.862743 -4.677817 90 1 0 12.488536 -2.637257 -4.677817 91 8 0 7.980150 -1.750000 4.932243 92 8 0 10.225808 -1.750000 3.641150 93 6 0 6.784623 -1.750000 5.710256 94 1 0 6.183387 -2.638784 5.469795 95 1 0 6.183387 -0.861216 5.469795 96 6 0 11.500681 -1.750000 3.003822 97 1 0 11.597362 -0.861095 2.363316 98 1 0 11.597362 -2.638905 2.363316 99 6 0 12.556502 -1.750000 4.095801 100 1 0 13.557850 -1.750000 3.651607 101 1 0 12.455579 -2.637236 4.728395 102 1 0 12.455579 -0.862764 4.728395 103 6 0 7.193184 -1.750000 7.173110 104 1 0 7.789887 -2.637362 7.405960 105 1 0 6.303521 -1.750000 7.812119 106 1 0 7.789887 -0.862638 7.405960 107 8 0 -11.480150 -1.750000 -4.932243 108 8 0 -13.725808 -1.750000 -3.641150 109 8 0 -11.512476 -1.750000 4.914495 110 8 0 -13.749701 -1.750000 3.608074 111 6 0 -15.019753 -1.750000 2.960950 112 1 0 -15.111216 -2.638860 2.319635 113 1 0 -15.111216 -0.861140 2.319635 114 6 0 -10.322628 -1.750000 5.699815 115 1 0 -9.719598 -2.638812 5.463404 116 1 0 -9.719598 -0.861188 5.463404 117 6 0 -16.084223 -1.750000 4.044410 118 1 0 -15.988537 -2.637257 4.677817 119 1 0 -17.081950 -1.750000 3.592147 120 1 0 -15.988537 -0.862743 4.677817 121 6 0 -10.740966 -1.750000 7.160036 122 1 0 -9.855935 -1.750000 7.805564 123 1 0 -11.339348 -2.637287 7.388716 124 1 0 -11.339348 -0.862713 7.388716 125 6 0 -15.000682 -1.750000 -3.003822 126 1 0 -15.097363 -0.861095 -2.363316 127 1 0 -15.097363 -2.638905 -2.363316 128 6 0 -16.056503 -1.750000 -4.095801 129 1 0 -15.955580 -0.862764 -4.728395 130 1 0 -17.057851 -1.750000 -3.651607 131 1 0 -15.955580 -2.637236 -4.728395 132 6 0 -10.284623 -1.750000 -5.710256 133 1 0 -9.683387 -2.638784 -5.469795 134 1 0 -9.683387 -0.861216 -5.469795 135 6 0 -10.693184 -1.750000 -7.173110 136 1 0 -9.803521 -1.750000 -7.812119 137 1 0 -11.289888 -0.862638 -7.405960 138 1 0 -11.289888 -2.637362 -7.405960 139 8 0 -1.867388 -1.750000 -6.301507 140 8 0 -1.632612 -1.750000 6.301507 141 6 0 -2.819673 -1.750000 7.093780 142 1 0 -3.423594 -2.638742 6.860877 143 1 0 -3.423594 -0.861258 6.860877 144 6 0 -2.394744 -1.750000 8.551979 145 1 0 -1.795816 -2.637564 8.778670 146 1 0 -3.276782 -1.750000 9.201459 147 1 0 -1.795816 -0.862436 8.778670 148 6 0 -0.680328 -1.750000 -7.093780 149 1 0 -0.076407 -0.861258 -6.860877 150 1 0 -0.076407 -2.638742 -6.860877 151 6 0 -1.105256 -1.750000 -8.551979 152 1 0 -0.223218 -1.750000 -9.201459 153 1 0 -1.704184 -0.862436 -8.778670 154 1 0 -1.704184 -2.637564 -8.778670 155 6 0 1.754398 1.750000 -2.140381 156 6 0 0.531262 1.750000 -2.835913 157 6 0 0.536043 1.750000 -4.238706 158 6 0 1.747798 1.750000 -4.941665 159 6 0 2.963198 1.750000 -4.252764 160 6 0 2.967303 1.750000 -2.840662 161 6 0 4.197274 1.750000 -2.120620 162 1 0 -4.113053 1.750000 -2.457635 163 6 0 -4.153538 1.750000 -1.375914 164 6 0 -4.161911 1.750000 1.382692 165 6 0 -5.396016 1.750000 -0.713356 166 6 0 -2.930333 1.750000 -0.708299 167 6 0 -2.934504 1.750000 0.722555 168 6 0 -5.400341 1.750000 0.712430 169 1 0 -4.128643 1.750000 2.464721 170 6 0 -6.659117 1.750000 -1.446231 171 6 0 -9.107984 1.750000 -2.865938 172 6 0 -6.690691 1.750000 -2.863997 173 6 0 -7.885072 1.750000 -0.739702 174 6 0 -9.091518 1.750000 -1.484508 175 6 0 -7.873405 1.750000 -3.576081 176 1 0 -5.762043 1.750000 -3.415872 177 1 0 -10.038172 1.750000 -0.964070 178 6 0 -7.889635 1.750000 0.722172 179 6 0 -7.897155 1.750000 3.558416 180 6 0 -9.100960 1.750000 1.458963 181 6 0 -6.668371 1.750000 1.436867 182 6 0 -6.709627 1.750000 2.854438 183 6 0 -9.126858 1.750000 2.840232 184 1 0 -10.044021 1.750000 0.932137 185 1 0 -5.784435 1.750000 3.412182 186 6 0 -1.717138 1.750000 -1.449183 187 6 0 -0.694359 1.750000 -2.107839 188 6 0 -1.724157 1.750000 1.467957 189 6 0 -0.697274 1.750000 2.120620 190 6 0 0.532698 1.750000 2.840662 191 6 0 2.963958 1.750000 4.238706 192 6 0 0.536802 1.750000 4.252764 193 6 0 1.745603 1.750000 2.140381 194 6 0 2.968738 1.750000 2.835913 195 6 0 1.752203 1.750000 4.941665 196 1 0 -0.410226 1.750000 4.777153 197 1 0 1.742159 1.750000 1.058210 198 1 0 3.893670 1.750000 4.796620 199 1 0 1.757842 1.750000 -1.058210 200 1 0 -0.393669 1.750000 -4.796620 201 1 0 3.910227 1.750000 -4.777153 202 6 0 5.224158 1.750000 -1.467957 203 6 0 4.194359 1.750000 2.107840 204 6 0 5.217139 1.750000 1.449183 205 6 0 6.434504 1.750000 -0.722555 206 6 0 8.896017 1.750000 0.713356 207 6 0 6.430334 1.750000 0.708299 208 6 0 7.661911 1.750000 -1.382692 209 6 0 8.900341 1.750000 -0.712430 210 6 0 7.653538 1.750000 1.375914 211 1 0 7.628643 1.750000 -2.464721 212 1 0 7.613053 1.750000 2.457635 213 6 0 10.168372 1.750000 -1.436867 214 6 0 12.626858 1.750000 -2.840232 215 6 0 11.389635 1.750000 -0.722172 216 6 0 10.209627 1.750000 -2.854438 217 6 0 11.397156 1.750000 -3.558416 218 6 0 12.600960 1.750000 -1.458963 219 1 0 9.284435 1.750000 -3.412182 220 1 0 13.544021 1.750000 -0.932137 221 6 0 10.159117 1.750000 1.446231 222 6 0 12.607985 1.750000 2.865938 223 6 0 10.190691 1.750000 2.863997 224 6 0 11.385073 1.750000 0.739702 225 6 0 12.591519 1.750000 1.484508 226 6 0 11.373405 1.750000 3.576081 227 1 0 9.262044 1.750000 3.415872 228 1 0 13.538173 1.750000 0.964070 229 8 0 13.749701 1.750000 -3.608074 230 8 0 11.512476 1.750000 -4.914495 231 6 0 10.322628 1.750000 -5.699815 232 1 0 9.719598 2.638812 -5.463404 233 1 0 9.719598 0.861188 -5.463404 234 6 0 10.740966 1.750000 -7.160036 235 1 0 11.339348 0.862713 -7.388716 236 1 0 11.339348 2.637287 -7.388716 237 1 0 9.855935 1.750000 -7.805564 238 6 0 15.019753 1.750000 -2.960950 239 1 0 15.111216 0.861140 -2.319635 240 1 0 15.111216 2.638860 -2.319635 241 6 0 16.084223 1.750000 -4.044410 242 1 0 17.081950 1.750000 -3.592147 243 1 0 15.988537 2.637257 -4.677817 244 1 0 15.988537 0.862743 -4.677817 245 8 0 11.480150 1.750000 4.932243 246 8 0 13.725808 1.750000 3.641150 247 6 0 10.284623 1.750000 5.710256 248 1 0 9.683387 0.861216 5.469795 249 1 0 9.683387 2.638784 5.469795 250 6 0 15.000682 1.750000 3.003822 251 1 0 15.097363 2.638905 2.363316 252 1 0 15.097363 0.861095 2.363316 253 6 0 16.056503 1.750000 4.095801 254 1 0 17.057851 1.750000 3.651607 255 1 0 15.955580 0.862764 4.728395 256 1 0 15.955580 2.637236 4.728395 257 6 0 10.693184 1.750000 7.173110 258 1 0 11.289888 0.862638 7.405960 259 1 0 9.803521 1.750000 7.812119 260 1 0 11.289888 2.637362 7.405960 261 8 0 -7.980150 1.750000 -4.932243 262 8 0 -10.225808 1.750000 -3.641150 263 8 0 -8.012475 1.750000 4.914495 264 8 0 -10.249700 1.750000 3.608075 265 6 0 -11.519753 1.750000 2.960950 266 1 0 -11.611215 0.861140 2.319635 267 1 0 -11.611215 2.638860 2.319635 268 6 0 -6.822627 1.750000 5.699815 269 1 0 -6.219597 0.861188 5.463404 270 1 0 -6.219597 2.638812 5.463404 271 6 0 -12.584222 1.750000 4.044410 272 1 0 -12.488536 0.862743 4.677817 273 1 0 -13.581949 1.750000 3.592147 274 1 0 -12.488536 2.637257 4.677817 275 6 0 -7.240965 1.750000 7.160036 276 1 0 -6.355935 1.750000 7.805564 277 1 0 -7.839348 0.862713 7.388716 278 1 0 -7.839348 2.637287 7.388716 279 6 0 -11.500681 1.750000 -3.003822 280 1 0 -11.597362 2.638905 -2.363316 281 1 0 -11.597362 0.861095 -2.363316 282 6 0 -12.556502 1.750000 -4.095801 283 1 0 -12.455579 2.637236 -4.728395 284 1 0 -13.557850 1.750000 -3.651607 285 1 0 -12.455579 0.862764 -4.728395 286 6 0 -6.784623 1.750000 -5.710256 287 1 0 -6.183387 0.861216 -5.469795 288 1 0 -6.183387 2.638784 -5.469795 289 6 0 -7.193184 1.750000 -7.173110 290 1 0 -6.303521 1.750000 -7.812119 291 1 0 -7.789887 2.637362 -7.405960 292 1 0 -7.789887 0.862638 -7.405960 293 8 0 1.632612 1.750000 -6.301507 294 8 0 1.867388 1.750000 6.301507 295 6 0 0.680328 1.750000 7.093780 296 1 0 0.076407 0.861258 6.860877 297 1 0 0.076407 2.638742 6.860877 298 6 0 1.105256 1.750000 8.551979 299 1 0 1.704184 0.862436 8.778670 300 1 0 0.223218 1.750000 9.201459 301 1 0 1.704184 2.637564 8.778670 302 6 0 2.819673 1.750000 -7.093780 303 1 0 3.423594 2.638742 -6.860877 304 1 0 3.423594 0.861258 -6.860877 305 6 0 2.394744 1.750000 -8.551979 306 1 0 3.276782 1.750000 -9.201459 307 1 0 1.795816 2.637564 -8.778670 308 1 0 1.795816 0.862436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 long axis 40 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995603 -1.750000 -2.140381 2 6 0 -3.218738 -1.750000 -2.835913 3 6 0 -3.213958 -1.750000 -4.238706 4 6 0 -2.002203 -1.750000 -4.941665 5 6 0 -0.786802 -1.750000 -4.252764 6 6 0 -0.782698 -1.750000 -2.840662 7 6 0 0.447274 -1.750000 -2.120620 8 1 0 -7.863053 -1.750000 -2.457635 9 6 0 -7.903538 -1.750000 -1.375914 10 6 0 -7.911911 -1.750000 1.382692 11 6 0 -9.146017 -1.750000 -0.713356 12 6 0 -6.680334 -1.750000 -0.708299 13 6 0 -6.684504 -1.750000 0.722555 14 6 0 -9.150341 -1.750000 0.712430 15 1 0 -7.878643 -1.750000 2.464721 16 6 0 -10.409117 -1.750000 -1.446231 17 6 0 -12.857985 -1.750000 -2.865938 18 6 0 -10.440691 -1.750000 -2.863997 19 6 0 -11.635073 -1.750000 -0.739702 20 6 0 -12.841519 -1.750000 -1.484508 21 6 0 -11.623405 -1.750000 -3.576081 22 1 0 -9.512044 -1.750000 -3.415872 23 1 0 -13.788173 -1.750000 -0.964070 24 6 0 -11.639635 -1.750000 0.722172 25 6 0 -11.647156 -1.750000 3.558416 26 6 0 -12.850960 -1.750000 1.458963 27 6 0 -10.418372 -1.750000 1.436867 28 6 0 -10.459627 -1.750000 2.854438 29 6 0 -12.876858 -1.750000 2.840232 30 1 0 -13.794022 -1.750000 0.932137 31 1 0 -9.534436 -1.750000 3.412182 32 6 0 -5.467139 -1.750000 -1.449183 33 6 0 -4.444359 -1.750000 -2.107840 34 6 0 -5.474158 -1.750000 1.467957 35 6 0 -4.447274 -1.750000 2.120620 36 6 0 -3.217303 -1.750000 2.840662 37 6 0 -0.786043 -1.750000 4.238706 38 6 0 -3.213198 -1.750000 4.252764 39 6 0 -2.004398 -1.750000 2.140381 40 6 0 -0.781262 -1.750000 2.835913 41 6 0 -1.997798 -1.750000 4.941665 42 1 0 -4.160227 -1.750000 4.777153 43 1 0 -2.007842 -1.750000 1.058210 44 1 0 0.143669 -1.750000 4.796620 45 1 0 -1.992159 -1.750000 -1.058210 46 1 0 -4.143670 -1.750000 -4.796620 47 1 0 0.160226 -1.750000 -4.777153 48 6 0 1.474157 -1.750000 -1.467957 49 6 0 0.444359 -1.750000 2.107839 50 6 0 1.467138 -1.750000 1.449183 51 6 0 2.684503 -1.750000 -0.722555 52 6 0 5.146016 -1.750000 0.713356 53 6 0 2.680333 -1.750000 0.708299 54 6 0 3.911911 -1.750000 -1.382692 55 6 0 5.150340 -1.750000 -0.712430 56 6 0 3.903538 -1.750000 1.375914 57 1 0 3.878643 -1.750000 -2.464721 58 1 0 3.863053 -1.750000 2.457635 59 6 0 6.418371 -1.750000 -1.436867 60 6 0 8.876858 -1.750000 -2.840232 61 6 0 7.639635 -1.750000 -0.722172 62 6 0 6.459627 -1.750000 -2.854438 63 6 0 7.647155 -1.750000 -3.558416 64 6 0 8.850960 -1.750000 -1.458963 65 1 0 5.534435 -1.750000 -3.412182 66 1 0 9.794021 -1.750000 -0.932137 67 6 0 6.409117 -1.750000 1.446231 68 6 0 8.857984 -1.750000 2.865938 69 6 0 6.440691 -1.750000 2.863997 70 6 0 7.635072 -1.750000 0.739702 71 6 0 8.841518 -1.750000 1.484508 72 6 0 7.623404 -1.750000 3.576081 73 1 0 5.512043 -1.750000 3.415872 74 1 0 9.788172 -1.750000 0.964070 75 8 0 9.999700 -1.750000 -3.608075 76 8 0 7.762475 -1.750000 -4.914495 77 6 0 6.572627 -1.750000 -5.699815 78 1 0 5.969597 -0.861188 -5.463404 79 1 0 5.969597 -2.638812 -5.463404 80 6 0 6.990965 -1.750000 -7.160036 81 1 0 7.589348 -2.637287 -7.388716 82 1 0 7.589348 -0.862713 -7.388716 83 1 0 6.105935 -1.750000 -7.805564 84 6 0 11.269752 -1.750000 -2.960950 85 1 0 11.361215 -2.638860 -2.319635 86 1 0 11.361215 -0.861140 -2.319635 87 6 0 12.334222 -1.750000 -4.044410 88 1 0 13.331949 -1.750000 -3.592147 89 1 0 12.238536 -0.862743 -4.677817 90 1 0 12.238536 -2.637257 -4.677817 91 8 0 7.730150 -1.750000 4.932243 92 8 0 9.975808 -1.750000 3.641150 93 6 0 6.534623 -1.750000 5.710256 94 1 0 5.933387 -2.638784 5.469795 95 1 0 5.933387 -0.861216 5.469795 96 6 0 11.250681 -1.750000 3.003822 97 1 0 11.347362 -0.861095 2.363316 98 1 0 11.347362 -2.638905 2.363316 99 6 0 12.306502 -1.750000 4.095801 100 1 0 13.307850 -1.750000 3.651607 101 1 0 12.205579 -2.637236 4.728395 102 1 0 12.205579 -0.862764 4.728395 103 6 0 6.943184 -1.750000 7.173110 104 1 0 7.539887 -2.637362 7.405960 105 1 0 6.053521 -1.750000 7.812119 106 1 0 7.539887 -0.862638 7.405960 107 8 0 -11.730150 -1.750000 -4.932243 108 8 0 -13.975808 -1.750000 -3.641150 109 8 0 -11.762476 -1.750000 4.914495 110 8 0 -13.999701 -1.750000 3.608074 111 6 0 -15.269753 -1.750000 2.960950 112 1 0 -15.361216 -2.638860 2.319635 113 1 0 -15.361216 -0.861140 2.319635 114 6 0 -10.572628 -1.750000 5.699815 115 1 0 -9.969598 -2.638812 5.463404 116 1 0 -9.969598 -0.861188 5.463404 117 6 0 -16.334223 -1.750000 4.044410 118 1 0 -16.238537 -2.637257 4.677817 119 1 0 -17.331950 -1.750000 3.592147 120 1 0 -16.238537 -0.862743 4.677817 121 6 0 -10.990966 -1.750000 7.160036 122 1 0 -10.105935 -1.750000 7.805564 123 1 0 -11.589348 -2.637287 7.388716 124 1 0 -11.589348 -0.862713 7.388716 125 6 0 -15.250682 -1.750000 -3.003822 126 1 0 -15.347363 -0.861095 -2.363316 127 1 0 -15.347363 -2.638905 -2.363316 128 6 0 -16.306503 -1.750000 -4.095801 129 1 0 -16.205580 -0.862764 -4.728395 130 1 0 -17.307851 -1.750000 -3.651607 131 1 0 -16.205580 -2.637236 -4.728395 132 6 0 -10.534623 -1.750000 -5.710256 133 1 0 -9.933387 -2.638784 -5.469795 134 1 0 -9.933387 -0.861216 -5.469795 135 6 0 -10.943184 -1.750000 -7.173110 136 1 0 -10.053521 -1.750000 -7.812119 137 1 0 -11.539888 -0.862638 -7.405960 138 1 0 -11.539888 -2.637362 -7.405960 139 8 0 -2.117388 -1.750000 -6.301507 140 8 0 -1.882612 -1.750000 6.301507 141 6 0 -3.069673 -1.750000 7.093780 142 1 0 -3.673594 -2.638742 6.860877 143 1 0 -3.673594 -0.861258 6.860877 144 6 0 -2.644744 -1.750000 8.551979 145 1 0 -2.045816 -2.637564 8.778670 146 1 0 -3.526782 -1.750000 9.201459 147 1 0 -2.045816 -0.862436 8.778670 148 6 0 -0.930328 -1.750000 -7.093780 149 1 0 -0.326407 -0.861258 -6.860877 150 1 0 -0.326407 -2.638742 -6.860877 151 6 0 -1.355257 -1.750000 -8.551979 152 1 0 -0.473218 -1.750000 -9.201459 153 1 0 -1.954184 -0.862436 -8.778670 154 1 0 -1.954184 -2.637564 -8.778670 155 6 0 2.004398 1.750000 -2.140381 156 6 0 0.781262 1.750000 -2.835913 157 6 0 0.786043 1.750000 -4.238706 158 6 0 1.997798 1.750000 -4.941665 159 6 0 3.213198 1.750000 -4.252764 160 6 0 3.217303 1.750000 -2.840662 161 6 0 4.447274 1.750000 -2.120620 162 1 0 -3.863053 1.750000 -2.457635 163 6 0 -3.903538 1.750000 -1.375914 164 6 0 -3.911911 1.750000 1.382692 165 6 0 -5.146016 1.750000 -0.713356 166 6 0 -2.680333 1.750000 -0.708299 167 6 0 -2.684503 1.750000 0.722555 168 6 0 -5.150340 1.750000 0.712430 169 1 0 -3.878643 1.750000 2.464721 170 6 0 -6.409117 1.750000 -1.446231 171 6 0 -8.857984 1.750000 -2.865938 172 6 0 -6.440691 1.750000 -2.863997 173 6 0 -7.635072 1.750000 -0.739702 174 6 0 -8.841518 1.750000 -1.484508 175 6 0 -7.623404 1.750000 -3.576081 176 1 0 -5.512043 1.750000 -3.415872 177 1 0 -9.788172 1.750000 -0.964070 178 6 0 -7.639635 1.750000 0.722172 179 6 0 -7.647155 1.750000 3.558416 180 6 0 -8.850960 1.750000 1.458963 181 6 0 -6.418371 1.750000 1.436867 182 6 0 -6.459627 1.750000 2.854438 183 6 0 -8.876858 1.750000 2.840232 184 1 0 -9.794021 1.750000 0.932137 185 1 0 -5.534435 1.750000 3.412182 186 6 0 -1.467138 1.750000 -1.449183 187 6 0 -0.444359 1.750000 -2.107839 188 6 0 -1.474157 1.750000 1.467957 189 6 0 -0.447274 1.750000 2.120620 190 6 0 0.782698 1.750000 2.840662 191 6 0 3.213958 1.750000 4.238706 192 6 0 0.786802 1.750000 4.252764 193 6 0 1.995603 1.750000 2.140381 194 6 0 3.218738 1.750000 2.835913 195 6 0 2.002203 1.750000 4.941665 196 1 0 -0.160226 1.750000 4.777153 197 1 0 1.992159 1.750000 1.058210 198 1 0 4.143670 1.750000 4.796620 199 1 0 2.007842 1.750000 -1.058210 200 1 0 -0.143669 1.750000 -4.796620 201 1 0 4.160227 1.750000 -4.777153 202 6 0 5.474158 1.750000 -1.467957 203 6 0 4.444359 1.750000 2.107840 204 6 0 5.467139 1.750000 1.449183 205 6 0 6.684504 1.750000 -0.722555 206 6 0 9.146017 1.750000 0.713356 207 6 0 6.680334 1.750000 0.708299 208 6 0 7.911911 1.750000 -1.382692 209 6 0 9.150341 1.750000 -0.712430 210 6 0 7.903538 1.750000 1.375914 211 1 0 7.878643 1.750000 -2.464721 212 1 0 7.863053 1.750000 2.457635 213 6 0 10.418372 1.750000 -1.436867 214 6 0 12.876858 1.750000 -2.840232 215 6 0 11.639635 1.750000 -0.722172 216 6 0 10.459627 1.750000 -2.854438 217 6 0 11.647156 1.750000 -3.558416 218 6 0 12.850960 1.750000 -1.458963 219 1 0 9.534436 1.750000 -3.412182 220 1 0 13.794022 1.750000 -0.932137 221 6 0 10.409117 1.750000 1.446231 222 6 0 12.857985 1.750000 2.865938 223 6 0 10.440691 1.750000 2.863997 224 6 0 11.635073 1.750000 0.739702 225 6 0 12.841519 1.750000 1.484508 226 6 0 11.623405 1.750000 3.576081 227 1 0 9.512044 1.750000 3.415872 228 1 0 13.788173 1.750000 0.964070 229 8 0 13.999701 1.750000 -3.608074 230 8 0 11.762476 1.750000 -4.914495 231 6 0 10.572628 1.750000 -5.699815 232 1 0 9.969598 2.638812 -5.463404 233 1 0 9.969598 0.861188 -5.463404 234 6 0 10.990966 1.750000 -7.160036 235 1 0 11.589348 0.862713 -7.388716 236 1 0 11.589348 2.637287 -7.388716 237 1 0 10.105935 1.750000 -7.805564 238 6 0 15.269753 1.750000 -2.960950 239 1 0 15.361216 0.861140 -2.319635 240 1 0 15.361216 2.638860 -2.319635 241 6 0 16.334223 1.750000 -4.044410 242 1 0 17.331950 1.750000 -3.592147 243 1 0 16.238537 2.637257 -4.677817 244 1 0 16.238537 0.862743 -4.677817 245 8 0 11.730150 1.750000 4.932243 246 8 0 13.975808 1.750000 3.641150 247 6 0 10.534623 1.750000 5.710256 248 1 0 9.933387 0.861216 5.469795 249 1 0 9.933387 2.638784 5.469795 250 6 0 15.250682 1.750000 3.003822 251 1 0 15.347363 2.638905 2.363316 252 1 0 15.347363 0.861095 2.363316 253 6 0 16.306503 1.750000 4.095801 254 1 0 17.307851 1.750000 3.651607 255 1 0 16.205580 0.862764 4.728395 256 1 0 16.205580 2.637236 4.728395 257 6 0 10.943184 1.750000 7.173110 258 1 0 11.539888 0.862638 7.405960 259 1 0 10.053521 1.750000 7.812119 260 1 0 11.539888 2.637362 7.405960 261 8 0 -7.730150 1.750000 -4.932243 262 8 0 -9.975808 1.750000 -3.641150 263 8 0 -7.762475 1.750000 4.914495 264 8 0 -9.999700 1.750000 3.608075 265 6 0 -11.269752 1.750000 2.960950 266 1 0 -11.361215 0.861140 2.319635 267 1 0 -11.361215 2.638860 2.319635 268 6 0 -6.572627 1.750000 5.699815 269 1 0 -5.969597 0.861188 5.463404 270 1 0 -5.969597 2.638812 5.463404 271 6 0 -12.334222 1.750000 4.044410 272 1 0 -12.238536 0.862743 4.677817 273 1 0 -13.331949 1.750000 3.592147 274 1 0 -12.238536 2.637257 4.677817 275 6 0 -6.990965 1.750000 7.160036 276 1 0 -6.105935 1.750000 7.805564 277 1 0 -7.589348 0.862713 7.388716 278 1 0 -7.589348 2.637287 7.388716 279 6 0 -11.250681 1.750000 -3.003822 280 1 0 -11.347362 2.638905 -2.363316 281 1 0 -11.347362 0.861095 -2.363316 282 6 0 -12.306502 1.750000 -4.095801 283 1 0 -12.205579 2.637236 -4.728395 284 1 0 -13.307850 1.750000 -3.651607 285 1 0 -12.205579 0.862764 -4.728395 286 6 0 -6.534623 1.750000 -5.710256 287 1 0 -5.933387 0.861216 -5.469795 288 1 0 -5.933387 2.638784 -5.469795 289 6 0 -6.943184 1.750000 -7.173110 290 1 0 -6.053521 1.750000 -7.812119 291 1 0 -7.539887 2.637362 -7.405960 292 1 0 -7.539887 0.862638 -7.405960 293 8 0 1.882612 1.750000 -6.301507 294 8 0 2.117388 1.750000 6.301507 295 6 0 0.930328 1.750000 7.093780 296 1 0 0.326407 0.861258 6.860877 297 1 0 0.326407 2.638742 6.860877 298 6 0 1.355257 1.750000 8.551979 299 1 0 1.954184 0.862436 8.778670 300 1 0 0.473218 1.750000 9.201459 301 1 0 1.954184 2.637564 8.778670 302 6 0 3.069673 1.750000 -7.093780 303 1 0 3.673594 2.638742 -6.860877 304 1 0 3.673594 0.861258 -6.860877 305 6 0 2.644744 1.750000 -8.551979 306 1 0 3.526782 1.750000 -9.201459 307 1 0 2.045816 2.637564 -8.778670 308 1 0 2.045816 0.862436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 long axis 45 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245603 -1.750000 -2.140381 2 6 0 -3.468738 -1.750000 -2.835913 3 6 0 -3.463958 -1.750000 -4.238706 4 6 0 -2.252203 -1.750000 -4.941665 5 6 0 -1.036802 -1.750000 -4.252764 6 6 0 -1.032698 -1.750000 -2.840662 7 6 0 0.197274 -1.750000 -2.120620 8 1 0 -8.113053 -1.750000 -2.457635 9 6 0 -8.153538 -1.750000 -1.375914 10 6 0 -8.161911 -1.750000 1.382692 11 6 0 -9.396017 -1.750000 -0.713356 12 6 0 -6.930334 -1.750000 -0.708299 13 6 0 -6.934504 -1.750000 0.722555 14 6 0 -9.400341 -1.750000 0.712430 15 1 0 -8.128643 -1.750000 2.464721 16 6 0 -10.659117 -1.750000 -1.446231 17 6 0 -13.107985 -1.750000 -2.865938 18 6 0 -10.690691 -1.750000 -2.863997 19 6 0 -11.885073 -1.750000 -0.739702 20 6 0 -13.091519 -1.750000 -1.484508 21 6 0 -11.873405 -1.750000 -3.576081 22 1 0 -9.762044 -1.750000 -3.415872 23 1 0 -14.038173 -1.750000 -0.964070 24 6 0 -11.889635 -1.750000 0.722172 25 6 0 -11.897156 -1.750000 3.558416 26 6 0 -13.100961 -1.750000 1.458963 27 6 0 -10.668372 -1.750000 1.436867 28 6 0 -10.709627 -1.750000 2.854438 29 6 0 -13.126858 -1.750000 2.840232 30 1 0 -14.044022 -1.750000 0.932137 31 1 0 -9.784436 -1.750000 3.412182 32 6 0 -5.717139 -1.750000 -1.449183 33 6 0 -4.694359 -1.750000 -2.107840 34 6 0 -5.724158 -1.750000 1.467957 35 6 0 -4.697275 -1.750000 2.120620 36 6 0 -3.467303 -1.750000 2.840662 37 6 0 -1.036043 -1.750000 4.238706 38 6 0 -3.463198 -1.750000 4.252764 39 6 0 -2.254398 -1.750000 2.140381 40 6 0 -1.031262 -1.750000 2.835913 41 6 0 -2.247798 -1.750000 4.941665 42 1 0 -4.410227 -1.750000 4.777153 43 1 0 -2.257842 -1.750000 1.058210 44 1 0 -0.106331 -1.750000 4.796620 45 1 0 -2.242159 -1.750000 -1.058210 46 1 0 -4.393670 -1.750000 -4.796620 47 1 0 -0.089774 -1.750000 -4.777153 48 6 0 1.224157 -1.750000 -1.467957 49 6 0 0.194359 -1.750000 2.107839 50 6 0 1.217138 -1.750000 1.449183 51 6 0 2.434503 -1.750000 -0.722555 52 6 0 4.896016 -1.750000 0.713356 53 6 0 2.430333 -1.750000 0.708299 54 6 0 3.661911 -1.750000 -1.382692 55 6 0 4.900340 -1.750000 -0.712430 56 6 0 3.653537 -1.750000 1.375914 57 1 0 3.628642 -1.750000 -2.464721 58 1 0 3.613053 -1.750000 2.457635 59 6 0 6.168371 -1.750000 -1.436867 60 6 0 8.626857 -1.750000 -2.840232 61 6 0 7.389635 -1.750000 -0.722172 62 6 0 6.209627 -1.750000 -2.854438 63 6 0 7.397155 -1.750000 -3.558416 64 6 0 8.600960 -1.750000 -1.458963 65 1 0 5.284435 -1.750000 -3.412182 66 1 0 9.544021 -1.750000 -0.932137 67 6 0 6.159117 -1.750000 1.446231 68 6 0 8.607984 -1.750000 2.865938 69 6 0 6.190690 -1.750000 2.863997 70 6 0 7.385072 -1.750000 0.739702 71 6 0 8.591518 -1.750000 1.484508 72 6 0 7.373404 -1.750000 3.576081 73 1 0 5.262043 -1.750000 3.415872 74 1 0 9.538172 -1.750000 0.964070 75 8 0 9.749700 -1.750000 -3.608075 76 8 0 7.512475 -1.750000 -4.914495 77 6 0 6.322627 -1.750000 -5.699815 78 1 0 5.719597 -0.861188 -5.463404 79 1 0 5.719597 -2.638812 -5.463404 80 6 0 6.740965 -1.750000 -7.160036 81 1 0 7.339348 -2.637287 -7.388716 82 1 0 7.339348 -0.862713 -7.388716 83 1 0 5.855935 -1.750000 -7.805564 84 6 0 11.019752 -1.750000 -2.960950 85 1 0 11.111215 -2.638860 -2.319635 86 1 0 11.111215 -0.861140 -2.319635 87 6 0 12.084222 -1.750000 -4.044410 88 1 0 13.081949 -1.750000 -3.592147 89 1 0 11.988536 -0.862743 -4.677817 90 1 0 11.988536 -2.637257 -4.677817 91 8 0 7.480150 -1.750000 4.932243 92 8 0 9.725808 -1.750000 3.641150 93 6 0 6.284623 -1.750000 5.710256 94 1 0 5.683387 -2.638784 5.469795 95 1 0 5.683387 -0.861216 5.469795 96 6 0 11.000681 -1.750000 3.003822 97 1 0 11.097362 -0.861095 2.363316 98 1 0 11.097362 -2.638905 2.363316 99 6 0 12.056502 -1.750000 4.095801 100 1 0 13.057850 -1.750000 3.651607 101 1 0 11.955579 -2.637236 4.728395 102 1 0 11.955579 -0.862764 4.728395 103 6 0 6.693184 -1.750000 7.173110 104 1 0 7.289887 -2.637362 7.405960 105 1 0 5.803521 -1.750000 7.812119 106 1 0 7.289887 -0.862638 7.405960 107 8 0 -11.980150 -1.750000 -4.932243 108 8 0 -14.225808 -1.750000 -3.641150 109 8 0 -12.012476 -1.750000 4.914495 110 8 0 -14.249701 -1.750000 3.608074 111 6 0 -15.519753 -1.750000 2.960950 112 1 0 -15.611216 -2.638860 2.319635 113 1 0 -15.611216 -0.861140 2.319635 114 6 0 -10.822628 -1.750000 5.699815 115 1 0 -10.219598 -2.638812 5.463404 116 1 0 -10.219598 -0.861188 5.463404 117 6 0 -16.584223 -1.750000 4.044410 118 1 0 -16.488537 -2.637257 4.677817 119 1 0 -17.581950 -1.750000 3.592147 120 1 0 -16.488537 -0.862743 4.677817 121 6 0 -11.240966 -1.750000 7.160036 122 1 0 -10.355935 -1.750000 7.805564 123 1 0 -11.839348 -2.637287 7.388716 124 1 0 -11.839348 -0.862713 7.388716 125 6 0 -15.500682 -1.750000 -3.003822 126 1 0 -15.597363 -0.861095 -2.363316 127 1 0 -15.597363 -2.638905 -2.363316 128 6 0 -16.556503 -1.750000 -4.095801 129 1 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2.854438 183 6 0 -8.626857 1.750000 2.840232 184 1 0 -9.544021 1.750000 0.932137 185 1 0 -5.284435 1.750000 3.412182 186 6 0 -1.217138 1.750000 -1.449183 187 6 0 -0.194359 1.750000 -2.107839 188 6 0 -1.224157 1.750000 1.467957 189 6 0 -0.197274 1.750000 2.120620 190 6 0 1.032698 1.750000 2.840662 191 6 0 3.463958 1.750000 4.238706 192 6 0 1.036802 1.750000 4.252764 193 6 0 2.245603 1.750000 2.140381 194 6 0 3.468738 1.750000 2.835913 195 6 0 2.252203 1.750000 4.941665 196 1 0 0.089774 1.750000 4.777153 197 1 0 2.242159 1.750000 1.058210 198 1 0 4.393670 1.750000 4.796620 199 1 0 2.257842 1.750000 -1.058210 200 1 0 0.106331 1.750000 -4.796620 201 1 0 4.410227 1.750000 -4.777153 202 6 0 5.724158 1.750000 -1.467957 203 6 0 4.694359 1.750000 2.107840 204 6 0 5.717139 1.750000 1.449183 205 6 0 6.934504 1.750000 -0.722555 206 6 0 9.396017 1.750000 0.713356 207 6 0 6.930334 1.750000 0.708299 208 6 0 8.161911 1.750000 -1.382692 209 6 0 9.400341 1.750000 -0.712430 210 6 0 8.153538 1.750000 1.375914 211 1 0 8.128643 1.750000 -2.464721 212 1 0 8.113053 1.750000 2.457635 213 6 0 10.668372 1.750000 -1.436867 214 6 0 13.126858 1.750000 -2.840232 215 6 0 11.889635 1.750000 -0.722172 216 6 0 10.709627 1.750000 -2.854438 217 6 0 11.897156 1.750000 -3.558416 218 6 0 13.100961 1.750000 -1.458963 219 1 0 9.784436 1.750000 -3.412182 220 1 0 14.044022 1.750000 -0.932137 221 6 0 10.659117 1.750000 1.446231 222 6 0 13.107985 1.750000 2.865938 223 6 0 10.690691 1.750000 2.863997 224 6 0 11.885073 1.750000 0.739702 225 6 0 13.091519 1.750000 1.484508 226 6 0 11.873405 1.750000 3.576081 227 1 0 9.762044 1.750000 3.415872 228 1 0 14.038173 1.750000 0.964070 229 8 0 14.249701 1.750000 -3.608074 230 8 0 12.012476 1.750000 -4.914495 231 6 0 10.822628 1.750000 -5.699815 232 1 0 10.219598 2.638812 -5.463404 233 1 0 10.219598 0.861188 -5.463404 234 6 0 11.240966 1.750000 -7.160036 235 1 0 11.839348 0.862713 -7.388716 236 1 0 11.839348 2.637287 -7.388716 237 1 0 10.355935 1.750000 -7.805564 238 6 0 15.519753 1.750000 -2.960950 239 1 0 15.611216 0.861140 -2.319635 240 1 0 15.611216 2.638860 -2.319635 241 6 0 16.584223 1.750000 -4.044410 242 1 0 17.581950 1.750000 -3.592147 243 1 0 16.488537 2.637257 -4.677817 244 1 0 16.488537 0.862743 -4.677817 245 8 0 11.980150 1.750000 4.932243 246 8 0 14.225808 1.750000 3.641150 247 6 0 10.784623 1.750000 5.710256 248 1 0 10.183388 0.861216 5.469795 249 1 0 10.183388 2.638784 5.469795 250 6 0 15.500682 1.750000 3.003822 251 1 0 15.597363 2.638905 2.363316 252 1 0 15.597363 0.861095 2.363316 253 6 0 16.556503 1.750000 4.095801 254 1 0 17.557851 1.750000 3.651607 255 1 0 16.455580 0.862764 4.728395 256 1 0 16.455580 2.637236 4.728395 257 6 0 11.193184 1.750000 7.173110 258 1 0 11.789888 0.862638 7.405960 259 1 0 10.303521 1.750000 7.812119 260 1 0 11.789888 2.637362 7.405960 261 8 0 -7.480150 1.750000 -4.932243 262 8 0 -9.725808 1.750000 -3.641150 263 8 0 -7.512475 1.750000 4.914495 264 8 0 -9.749700 1.750000 3.608075 265 6 0 -11.019752 1.750000 2.960950 266 1 0 -11.111215 0.861140 2.319635 267 1 0 -11.111215 2.638860 2.319635 268 6 0 -6.322627 1.750000 5.699815 269 1 0 -5.719597 0.861188 5.463404 270 1 0 -5.719597 2.638812 5.463404 271 6 0 -12.084222 1.750000 4.044410 272 1 0 -11.988536 0.862743 4.677817 273 1 0 -13.081949 1.750000 3.592147 274 1 0 -11.988536 2.637257 4.677817 275 6 0 -6.740965 1.750000 7.160036 276 1 0 -5.855935 1.750000 7.805564 277 1 0 -7.339348 0.862713 7.388716 278 1 0 -7.339348 2.637287 7.388716 279 6 0 -11.000681 1.750000 -3.003822 280 1 0 -11.097362 2.638905 -2.363316 281 1 0 -11.097362 0.861095 -2.363316 282 6 0 -12.056502 1.750000 -4.095801 283 1 0 -11.955579 2.637236 -4.728395 284 1 0 -13.057850 1.750000 -3.651607 285 1 0 -11.955579 0.862764 -4.728395 286 6 0 -6.284623 1.750000 -5.710256 287 1 0 -5.683387 0.861216 -5.469795 288 1 0 -5.683387 2.638784 -5.469795 289 6 0 -6.693184 1.750000 -7.173110 290 1 0 -5.803521 1.750000 -7.812119 291 1 0 -7.289887 2.637362 -7.405960 292 1 0 -7.289887 0.862638 -7.405960 293 8 0 2.132612 1.750000 -6.301507 294 8 0 2.367388 1.750000 6.301507 295 6 0 1.180328 1.750000 7.093780 296 1 0 0.576407 0.861258 6.860877 297 1 0 0.576407 2.638742 6.860877 298 6 0 1.605257 1.750000 8.551979 299 1 0 2.204185 0.862436 8.778670 300 1 0 0.723218 1.750000 9.201459 301 1 0 2.204185 2.637564 8.778670 302 6 0 3.319673 1.750000 -7.093780 303 1 0 3.923594 2.638742 -6.860877 304 1 0 3.923594 0.861258 -6.860877 305 6 0 2.894744 1.750000 -8.551979 306 1 0 3.776782 1.750000 -9.201459 307 1 0 2.295816 2.637564 -8.778670 308 1 0 2.295816 0.862436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 long axis 50 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495603 -1.749999 -2.140381 2 6 0 -3.718738 -1.749999 -2.835913 3 6 0 -3.713958 -1.749999 -4.238706 4 6 0 -2.502203 -1.749999 -4.941665 5 6 0 -1.286803 -1.749999 -4.252764 6 6 0 -1.282698 -1.749999 -2.840662 7 6 0 -0.052726 -1.749999 -2.120620 8 1 0 -8.363053 -1.749999 -2.457635 9 6 0 -8.403538 -1.749999 -1.375914 10 6 0 -8.411911 -1.749999 1.382692 11 6 0 -9.646017 -1.749999 -0.713356 12 6 0 -7.180334 -1.749999 -0.708299 13 6 0 -7.184504 -1.749999 0.722555 14 6 0 -9.650341 -1.749999 0.712430 15 1 0 -8.378643 -1.749999 2.464721 16 6 0 -10.909117 -1.749999 -1.446231 17 6 0 -13.357985 -1.749999 -2.865938 18 6 0 -10.940691 -1.749999 -2.863997 19 6 0 -12.135073 -1.749999 -0.739702 20 6 0 -13.341519 -1.749999 -1.484508 21 6 0 -12.123405 -1.749999 -3.576081 22 1 0 -10.012044 -1.749999 -3.415872 23 1 0 -14.288173 -1.749999 -0.964070 24 6 0 -12.139635 -1.749999 0.722172 25 6 0 -12.147156 -1.749999 3.558416 26 6 0 -13.350961 -1.749999 1.458963 27 6 0 -10.918372 -1.749999 1.436867 28 6 0 -10.959627 -1.749999 2.854438 29 6 0 -13.376858 -1.749999 2.840232 30 1 0 -14.294022 -1.749999 0.932137 31 1 0 -10.034436 -1.749999 3.412182 32 6 0 -5.967139 -1.749999 -1.449183 33 6 0 -4.944359 -1.749999 -2.107840 34 6 0 -5.974158 -1.749999 1.467957 35 6 0 -4.947275 -1.749999 2.120620 36 6 0 -3.717303 -1.749999 2.840662 37 6 0 -1.286043 -1.749999 4.238706 38 6 0 -3.713198 -1.749999 4.252764 39 6 0 -2.504398 -1.749999 2.140381 40 6 0 -1.281262 -1.749999 2.835913 41 6 0 -2.497798 -1.749999 4.941665 42 1 0 -4.660227 -1.749999 4.777153 43 1 0 -2.507842 -1.749999 1.058210 44 1 0 -0.356331 -1.749999 4.796620 45 1 0 -2.492159 -1.749999 -1.058210 46 1 0 -4.643670 -1.749999 -4.796620 47 1 0 -0.339774 -1.749999 -4.777153 48 6 0 0.974157 -1.749999 -1.467957 49 6 0 -0.055642 -1.749999 2.107839 50 6 0 0.967138 -1.749999 1.449183 51 6 0 2.184503 -1.749999 -0.722555 52 6 0 4.646016 -1.749999 0.713356 53 6 0 2.180333 -1.749999 0.708299 54 6 0 3.411911 -1.749999 -1.382692 55 6 0 4.650340 -1.749999 -0.712430 56 6 0 3.403537 -1.749999 1.375914 57 1 0 3.378642 -1.749999 -2.464721 58 1 0 3.363053 -1.749999 2.457635 59 6 0 5.918371 -1.749999 -1.436867 60 6 0 8.376857 -1.749999 -2.840232 61 6 0 7.139635 -1.749999 -0.722172 62 6 0 5.959627 -1.749999 -2.854438 63 6 0 7.147155 -1.749999 -3.558416 64 6 0 8.350960 -1.749999 -1.458963 65 1 0 5.034435 -1.749999 -3.412182 66 1 0 9.294021 -1.749999 -0.932137 67 6 0 5.909117 -1.749999 1.446231 68 6 0 8.357984 -1.749999 2.865938 69 6 0 5.940690 -1.749999 2.863997 70 6 0 7.135072 -1.749999 0.739702 71 6 0 8.341518 -1.749999 1.484508 72 6 0 7.123404 -1.749999 3.576081 73 1 0 5.012043 -1.749999 3.415872 74 1 0 9.288172 -1.749999 0.964070 75 8 0 9.499700 -1.749999 -3.608075 76 8 0 7.262475 -1.749999 -4.914495 77 6 0 6.072627 -1.749999 -5.699815 78 1 0 5.469597 -0.861187 -5.463404 79 1 0 5.469597 -2.638811 -5.463404 80 6 0 6.490965 -1.749999 -7.160036 81 1 0 7.089348 -2.637286 -7.388716 82 1 0 7.089348 -0.862712 -7.388716 83 1 0 5.605935 -1.749999 -7.805564 84 6 0 10.769752 -1.749999 -2.960950 85 1 0 10.861215 -2.638859 -2.319635 86 1 0 10.861215 -0.861139 -2.319635 87 6 0 11.834222 -1.749999 -4.044410 88 1 0 12.831949 -1.749999 -3.592147 89 1 0 11.738536 -0.862742 -4.677817 90 1 0 11.738536 -2.637256 -4.677817 91 8 0 7.230150 -1.749999 4.932243 92 8 0 9.475808 -1.749999 3.641150 93 6 0 6.034623 -1.749999 5.710256 94 1 0 5.433387 -2.638783 5.469795 95 1 0 5.433387 -0.861215 5.469795 96 6 0 10.750681 -1.749999 3.003822 97 1 0 10.847362 -0.861094 2.363316 98 1 0 10.847362 -2.638904 2.363316 99 6 0 11.806502 -1.749999 4.095801 100 1 0 12.807850 -1.749999 3.651607 101 1 0 11.705579 -2.637235 4.728395 102 1 0 11.705579 -0.862763 4.728395 103 6 0 6.443184 -1.749999 7.173110 104 1 0 7.039887 -2.637361 7.405960 105 1 0 5.553521 -1.749999 7.812119 106 1 0 7.039887 -0.862637 7.405960 107 8 0 -12.230150 -1.749999 -4.932243 108 8 0 -14.475808 -1.749999 -3.641150 109 8 0 -12.262476 -1.749999 4.914495 110 8 0 -14.499701 -1.749999 3.608074 111 6 0 -15.769753 -1.749999 2.960950 112 1 0 -15.861216 -2.638859 2.319635 113 1 0 -15.861216 -0.861139 2.319635 114 6 0 -11.072628 -1.749999 5.699815 115 1 0 -10.469598 -2.638811 5.463404 116 1 0 -10.469598 -0.861187 5.463404 117 6 0 -16.834223 -1.749999 4.044410 118 1 0 -16.738537 -2.637256 4.677817 119 1 0 -17.831950 -1.749999 3.592147 120 1 0 -16.738537 -0.862742 4.677817 121 6 0 -11.490966 -1.749999 7.160036 122 1 0 -10.605935 -1.749999 7.805564 123 1 0 -12.089348 -2.637286 7.388716 124 1 0 -12.089348 -0.862712 7.388716 125 6 0 -15.750682 -1.749999 -3.003822 126 1 0 -15.847363 -0.861094 -2.363316 127 1 0 -15.847363 -2.638904 -2.363316 128 6 0 -16.806503 -1.749999 -4.095801 129 1 0 -16.705580 -0.862763 -4.728395 130 1 0 -17.807851 -1.749999 -3.651607 131 1 0 -16.705580 -2.637235 -4.728395 132 6 0 -11.034623 -1.749999 -5.710256 133 1 0 -10.433388 -2.638783 -5.469795 134 1 0 -10.433388 -0.861215 -5.469795 135 6 0 -11.443184 -1.749999 -7.173110 136 1 0 -10.553521 -1.749999 -7.812119 137 1 0 -12.039888 -0.862637 -7.405960 138 1 0 -12.039888 -2.637361 -7.405960 139 8 0 -2.617388 -1.749999 -6.301507 140 8 0 -2.382612 -1.749999 6.301507 141 6 0 -3.569673 -1.749999 7.093780 142 1 0 -4.173594 -2.638741 6.860877 143 1 0 -4.173594 -0.861257 6.860877 144 6 0 -3.144744 -1.749999 8.551979 145 1 0 -2.545816 -2.637563 8.778670 146 1 0 -4.026782 -1.749999 9.201459 147 1 0 -2.545816 -0.862435 8.778670 148 6 0 -1.430328 -1.749999 -7.093780 149 1 0 -0.826407 -0.861257 -6.860877 150 1 0 -0.826407 -2.638741 -6.860877 151 6 0 -1.855257 -1.749999 -8.551979 152 1 0 -0.973218 -1.749999 -9.201459 153 1 0 -2.454185 -0.862435 -8.778670 154 1 0 -2.454185 -2.637563 -8.778670 155 6 0 2.504398 1.749999 -2.140381 156 6 0 1.281262 1.749999 -2.835913 157 6 0 1.286043 1.749999 -4.238706 158 6 0 2.497798 1.749999 -4.941665 159 6 0 3.713198 1.749999 -4.252764 160 6 0 3.717303 1.749999 -2.840662 161 6 0 4.947275 1.749999 -2.120620 162 1 0 -3.363053 1.749999 -2.457635 163 6 0 -3.403537 1.749999 -1.375914 164 6 0 -3.411911 1.749999 1.382692 165 6 0 -4.646016 1.749999 -0.713356 166 6 0 -2.180333 1.749999 -0.708299 167 6 0 -2.184503 1.749999 0.722555 168 6 0 -4.650340 1.749999 0.712430 169 1 0 -3.378642 1.749999 2.464721 170 6 0 -5.909117 1.749999 -1.446231 171 6 0 -8.357984 1.749999 -2.865938 172 6 0 -5.940690 1.749999 -2.863997 173 6 0 -7.135072 1.749999 -0.739702 174 6 0 -8.341518 1.749999 -1.484508 175 6 0 -7.123404 1.749999 -3.576081 176 1 0 -5.012043 1.749999 -3.415872 177 1 0 -9.288172 1.749999 -0.964070 178 6 0 -7.139635 1.749999 0.722172 179 6 0 -7.147155 1.749999 3.558416 180 6 0 -8.350960 1.749999 1.458963 181 6 0 -5.918371 1.749999 1.436867 182 6 0 -5.959627 1.749999 2.854438 183 6 0 -8.376857 1.749999 2.840232 184 1 0 -9.294021 1.749999 0.932137 185 1 0 -5.034435 1.749999 3.412182 186 6 0 -0.967138 1.749999 -1.449183 187 6 0 0.055642 1.749999 -2.107839 188 6 0 -0.974157 1.749999 1.467957 189 6 0 0.052726 1.749999 2.120620 190 6 0 1.282698 1.749999 2.840662 191 6 0 3.713958 1.749999 4.238706 192 6 0 1.286803 1.749999 4.252764 193 6 0 2.495603 1.749999 2.140381 194 6 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7.805564 277 1 0 -7.089348 0.862712 7.388716 278 1 0 -7.089348 2.637286 7.388716 279 6 0 -10.750681 1.749999 -3.003822 280 1 0 -10.847362 2.638904 -2.363316 281 1 0 -10.847362 0.861094 -2.363316 282 6 0 -11.806502 1.749999 -4.095801 283 1 0 -11.705579 2.637235 -4.728395 284 1 0 -12.807850 1.749999 -3.651607 285 1 0 -11.705579 0.862763 -4.728395 286 6 0 -6.034623 1.749999 -5.710256 287 1 0 -5.433387 0.861215 -5.469795 288 1 0 -5.433387 2.638783 -5.469795 289 6 0 -6.443184 1.749999 -7.173110 290 1 0 -5.553521 1.749999 -7.812119 291 1 0 -7.039887 2.637361 -7.405960 292 1 0 -7.039887 0.862637 -7.405960 293 8 0 2.382612 1.749999 -6.301507 294 8 0 2.617388 1.749999 6.301507 295 6 0 1.430328 1.749999 7.093780 296 1 0 0.826407 0.861257 6.860877 297 1 0 0.826407 2.638741 6.860877 298 6 0 1.855257 1.749999 8.551979 299 1 0 2.454185 0.862435 8.778670 300 1 0 0.973218 1.749999 9.201459 301 1 0 2.454185 2.637563 8.778670 302 6 0 3.569673 1.749999 -7.093780 303 1 0 4.173594 2.638741 -6.860877 304 1 0 4.173594 0.861257 -6.860877 305 6 0 3.144744 1.749999 -8.551979 306 1 0 4.026782 1.749999 -9.201459 307 1 0 2.545816 2.637563 -8.778670 308 1 0 2.545816 0.862435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 long axis 55 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745603 -1.749999 -2.140381 2 6 0 -3.968738 -1.749999 -2.835913 3 6 0 -3.963958 -1.749999 -4.238706 4 6 0 -2.752203 -1.749999 -4.941665 5 6 0 -1.536803 -1.749999 -4.252764 6 6 0 -1.532698 -1.749999 -2.840662 7 6 0 -0.302726 -1.749999 -2.120620 8 1 0 -8.613053 -1.749999 -2.457635 9 6 0 -8.653538 -1.749999 -1.375914 10 6 0 -8.661912 -1.749999 1.382692 11 6 0 -9.896017 -1.749999 -0.713356 12 6 0 -7.430334 -1.749999 -0.708299 13 6 0 -7.434504 -1.749999 0.722555 14 6 0 -9.900341 -1.749999 0.712430 15 1 0 -8.628643 -1.749999 2.464721 16 6 0 -11.159118 -1.749999 -1.446231 17 6 0 -13.607985 -1.749999 -2.865938 18 6 0 -11.190691 -1.749999 -2.863997 19 6 0 -12.385073 -1.749999 -0.739702 20 6 0 -13.591519 -1.749999 -1.484508 21 6 0 -12.373405 -1.749999 -3.576081 22 1 0 -10.262044 -1.749999 -3.415872 23 1 0 -14.538173 -1.749999 -0.964070 24 6 0 -12.389636 -1.749999 0.722172 25 6 0 -12.397156 -1.749999 3.558416 26 6 0 -13.600961 -1.749999 1.458963 27 6 0 -11.168372 -1.749999 1.436867 28 6 0 -11.209627 -1.749999 2.854438 29 6 0 -13.626858 -1.749999 2.840232 30 1 0 -14.544022 -1.749999 0.932137 31 1 0 -10.284436 -1.749999 3.412182 32 6 0 -6.217139 -1.749999 -1.449183 33 6 0 -5.194359 -1.749999 -2.107840 34 6 0 -6.224158 -1.749999 1.467957 35 6 0 -5.197275 -1.749999 2.120620 36 6 0 -3.967303 -1.749999 2.840662 37 6 0 -1.536043 -1.749999 4.238706 38 6 0 -3.963198 -1.749999 4.252764 39 6 0 -2.754398 -1.749999 2.140381 40 6 0 -1.531262 -1.749999 2.835913 41 6 0 -2.747798 -1.749999 4.941665 42 1 0 -4.910227 -1.749999 4.777153 43 1 0 -2.757842 -1.749999 1.058210 44 1 0 -0.606331 -1.749999 4.796620 45 1 0 -2.742159 -1.749999 -1.058210 46 1 0 -4.893670 -1.749999 -4.796620 47 1 0 -0.589774 -1.749999 -4.777153 48 6 0 0.724157 -1.749999 -1.467957 49 6 0 -0.305642 -1.749999 2.107839 50 6 0 0.717138 -1.749999 1.449183 51 6 0 1.934503 -1.749999 -0.722555 52 6 0 4.396016 -1.749999 0.713356 53 6 0 1.930333 -1.749999 0.708299 54 6 0 3.161911 -1.749999 -1.382692 55 6 0 4.400340 -1.749999 -0.712430 56 6 0 3.153537 -1.749999 1.375914 57 1 0 3.128642 -1.749999 -2.464721 58 1 0 3.113053 -1.749999 2.457635 59 6 0 5.668371 -1.749999 -1.436867 60 6 0 8.126857 -1.749999 -2.840232 61 6 0 6.889635 -1.749999 -0.722172 62 6 0 5.709627 -1.749999 -2.854438 63 6 0 6.897155 -1.749999 -3.558416 64 6 0 8.100960 -1.749999 -1.458963 65 1 0 4.784435 -1.749999 -3.412182 66 1 0 9.044021 -1.749999 -0.932137 67 6 0 5.659117 -1.749999 1.446231 68 6 0 8.107984 -1.749999 2.865938 69 6 0 5.690690 -1.749999 2.863997 70 6 0 6.885072 -1.749999 0.739702 71 6 0 8.091518 -1.749999 1.484508 72 6 0 6.873404 -1.749999 3.576081 73 1 0 4.762043 -1.749999 3.415872 74 1 0 9.038172 -1.749999 0.964070 75 8 0 9.249700 -1.749999 -3.608075 76 8 0 7.012475 -1.749999 -4.914495 77 6 0 5.822627 -1.749999 -5.699815 78 1 0 5.219597 -0.861187 -5.463404 79 1 0 5.219597 -2.638811 -5.463404 80 6 0 6.240965 -1.749999 -7.160036 81 1 0 6.839348 -2.637286 -7.388716 82 1 0 6.839348 -0.862712 -7.388716 83 1 0 5.355934 -1.749999 -7.805564 84 6 0 10.519752 -1.749999 -2.960950 85 1 0 10.611215 -2.638859 -2.319635 86 1 0 10.611215 -0.861139 -2.319635 87 6 0 11.584222 -1.749999 -4.044410 88 1 0 12.581949 -1.749999 -3.592147 89 1 0 11.488536 -0.862742 -4.677817 90 1 0 11.488536 -2.637256 -4.677817 91 8 0 6.980150 -1.749999 4.932243 92 8 0 9.225808 -1.749999 3.641150 93 6 0 5.784623 -1.749999 5.710256 94 1 0 5.183387 -2.638783 5.469795 95 1 0 5.183387 -0.861215 5.469795 96 6 0 10.500681 -1.749999 3.003822 97 1 0 10.597362 -0.861094 2.363316 98 1 0 10.597362 -2.638904 2.363316 99 6 0 11.556502 -1.749999 4.095801 100 1 0 12.557850 -1.749999 3.651607 101 1 0 11.455579 -2.637235 4.728395 102 1 0 11.455579 -0.862763 4.728395 103 6 0 6.193184 -1.749999 7.173110 104 1 0 6.789887 -2.637361 7.405960 105 1 0 5.303521 -1.749999 7.812119 106 1 0 6.789887 -0.862637 7.405960 107 8 0 -12.480150 -1.749999 -4.932243 108 8 0 -14.725809 -1.749999 -3.641150 109 8 0 -12.512476 -1.749999 4.914495 110 8 0 -14.749701 -1.749999 3.608074 111 6 0 -16.019753 -1.749999 2.960950 112 1 0 -16.111216 -2.638859 2.319635 113 1 0 -16.111216 -0.861139 2.319635 114 6 0 -11.322628 -1.749999 5.699815 115 1 0 -10.719598 -2.638811 5.463404 116 1 0 -10.719598 -0.861187 5.463404 117 6 0 -17.084223 -1.749999 4.044410 118 1 0 -16.988537 -2.637256 4.677817 119 1 0 -18.081950 -1.749999 3.592147 120 1 0 -16.988537 -0.862742 4.677817 121 6 0 -11.740966 -1.749999 7.160036 122 1 0 -10.855935 -1.749999 7.805564 123 1 0 -12.339348 -2.637286 7.388716 124 1 0 -12.339348 -0.862712 7.388716 125 6 0 -16.000682 -1.749999 -3.003822 126 1 0 -16.097363 -0.861094 -2.363316 127 1 0 -16.097363 -2.638904 -2.363316 128 6 0 -17.056503 -1.749999 -4.095801 129 1 0 -16.955580 -0.862763 -4.728395 130 1 0 -18.057851 -1.749999 -3.651607 131 1 0 -16.955580 -2.637235 -4.728395 132 6 0 -11.284623 -1.749999 -5.710256 133 1 0 -10.683388 -2.638783 -5.469795 134 1 0 -10.683388 -0.861215 -5.469795 135 6 0 -11.693185 -1.749999 -7.173110 136 1 0 -10.803522 -1.749999 -7.812119 137 1 0 -12.289888 -0.862637 -7.405960 138 1 0 -12.289888 -2.637361 -7.405960 139 8 0 -2.867388 -1.749999 -6.301507 140 8 0 -2.632612 -1.749999 6.301507 141 6 0 -3.819673 -1.749999 7.093780 142 1 0 -4.423594 -2.638741 6.860877 143 1 0 -4.423594 -0.861257 6.860877 144 6 0 -3.394744 -1.749999 8.551979 145 1 0 -2.795816 -2.637563 8.778670 146 1 0 -4.276782 -1.749999 9.201459 147 1 0 -2.795816 -0.862435 8.778670 148 6 0 -1.680328 -1.749999 -7.093780 149 1 0 -1.076407 -0.861257 -6.860877 150 1 0 -1.076407 -2.638741 -6.860877 151 6 0 -2.105257 -1.749999 -8.551979 152 1 0 -1.223218 -1.749999 -9.201459 153 1 0 -2.704185 -0.862435 -8.778670 154 1 0 -2.704185 -2.637563 -8.778670 155 6 0 2.754398 1.749999 -2.140381 156 6 0 1.531262 1.749999 -2.835913 157 6 0 1.536043 1.749999 -4.238706 158 6 0 2.747798 1.749999 -4.941665 159 6 0 3.963198 1.749999 -4.252764 160 6 0 3.967303 1.749999 -2.840662 161 6 0 5.197275 1.749999 -2.120620 162 1 0 -3.113053 1.749999 -2.457635 163 6 0 -3.153537 1.749999 -1.375914 164 6 0 -3.161911 1.749999 1.382692 165 6 0 -4.396016 1.749999 -0.713356 166 6 0 -1.930333 1.749999 -0.708299 167 6 0 -1.934503 1.749999 0.722555 168 6 0 -4.400340 1.749999 0.712430 169 1 0 -3.128642 1.749999 2.464721 170 6 0 -5.659117 1.749999 -1.446231 171 6 0 -8.107984 1.749999 -2.865938 172 6 0 -5.690690 1.749999 -2.863997 173 6 0 -6.885072 1.749999 -0.739702 174 6 0 -8.091518 1.749999 -1.484508 175 6 0 -6.873404 1.749999 -3.576081 176 1 0 -4.762043 1.749999 -3.415872 177 1 0 -9.038172 1.749999 -0.964070 178 6 0 -6.889635 1.749999 0.722172 179 6 0 -6.897155 1.749999 3.558416 180 6 0 -8.100960 1.749999 1.458963 181 6 0 -5.668371 1.749999 1.436867 182 6 0 -5.709627 1.749999 2.854438 183 6 0 -8.126857 1.749999 2.840232 184 1 0 -9.044021 1.749999 0.932137 185 1 0 -4.784435 1.749999 3.412182 186 6 0 -0.717138 1.749999 -1.449183 187 6 0 0.305642 1.749999 -2.107839 188 6 0 -0.724157 1.749999 1.467957 189 6 0 0.302726 1.749999 2.120620 190 6 0 1.532698 1.749999 2.840662 191 6 0 3.963958 1.749999 4.238706 192 6 0 1.536803 1.749999 4.252764 193 6 0 2.745603 1.749999 2.140381 194 6 0 3.968738 1.749999 2.835913 195 6 0 2.752203 1.749999 4.941665 196 1 0 0.589774 1.749999 4.777153 197 1 0 2.742159 1.749999 1.058210 198 1 0 4.893670 1.749999 4.796620 199 1 0 2.757842 1.749999 -1.058210 200 1 0 0.606331 1.749999 -4.796620 201 1 0 4.910227 1.749999 -4.777153 202 6 0 6.224158 1.749999 -1.467957 203 6 0 5.194359 1.749999 2.107840 204 6 0 6.217139 1.749999 1.449183 205 6 0 7.434504 1.749999 -0.722555 206 6 0 9.896017 1.749999 0.713356 207 6 0 7.430334 1.749999 0.708299 208 6 0 8.661912 1.749999 -1.382692 209 6 0 9.900341 1.749999 -0.712430 210 6 0 8.653538 1.749999 1.375914 211 1 0 8.628643 1.749999 -2.464721 212 1 0 8.613053 1.749999 2.457635 213 6 0 11.168372 1.749999 -1.436867 214 6 0 13.626858 1.749999 -2.840232 215 6 0 12.389636 1.749999 -0.722172 216 6 0 11.209627 1.749999 -2.854438 217 6 0 12.397156 1.749999 -3.558416 218 6 0 13.600961 1.749999 -1.458963 219 1 0 10.284436 1.749999 -3.412182 220 1 0 14.544022 1.749999 -0.932137 221 6 0 11.159118 1.749999 1.446231 222 6 0 13.607985 1.749999 2.865938 223 6 0 11.190691 1.749999 2.863997 224 6 0 12.385073 1.749999 0.739702 225 6 0 13.591519 1.749999 1.484508 226 6 0 12.373405 1.749999 3.576081 227 1 0 10.262044 1.749999 3.415872 228 1 0 14.538173 1.749999 0.964070 229 8 0 14.749701 1.749999 -3.608074 230 8 0 12.512476 1.749999 -4.914495 231 6 0 11.322628 1.749999 -5.699815 232 1 0 10.719598 2.638811 -5.463404 233 1 0 10.719598 0.861187 -5.463404 234 6 0 11.740966 1.749999 -7.160036 235 1 0 12.339348 0.862712 -7.388716 236 1 0 12.339348 2.637286 -7.388716 237 1 0 10.855935 1.749999 -7.805564 238 6 0 16.019753 1.749999 -2.960950 239 1 0 16.111216 0.861139 -2.319635 240 1 0 16.111216 2.638859 -2.319635 241 6 0 17.084223 1.749999 -4.044410 242 1 0 18.081950 1.749999 -3.592147 243 1 0 16.988537 2.637256 -4.677817 244 1 0 16.988537 0.862742 -4.677817 245 8 0 12.480150 1.749999 4.932243 246 8 0 14.725809 1.749999 3.641150 247 6 0 11.284623 1.749999 5.710256 248 1 0 10.683388 0.861215 5.469795 249 1 0 10.683388 2.638783 5.469795 250 6 0 16.000682 1.749999 3.003822 251 1 0 16.097363 2.638904 2.363316 252 1 0 16.097363 0.861094 2.363316 253 6 0 17.056503 1.749999 4.095801 254 1 0 18.057851 1.749999 3.651607 255 1 0 16.955580 0.862763 4.728395 256 1 0 16.955580 2.637235 4.728395 257 6 0 11.693185 1.749999 7.173110 258 1 0 12.289888 0.862637 7.405960 259 1 0 10.803522 1.749999 7.812119 260 1 0 12.289888 2.637361 7.405960 261 8 0 -6.980150 1.749999 -4.932243 262 8 0 -9.225808 1.749999 -3.641150 263 8 0 -7.012475 1.749999 4.914495 264 8 0 -9.249700 1.749999 3.608075 265 6 0 -10.519752 1.749999 2.960950 266 1 0 -10.611215 0.861139 2.319635 267 1 0 -10.611215 2.638859 2.319635 268 6 0 -5.822627 1.749999 5.699815 269 1 0 -5.219597 0.861187 5.463404 270 1 0 -5.219597 2.638811 5.463404 271 6 0 -11.584222 1.749999 4.044410 272 1 0 -11.488536 0.862742 4.677817 273 1 0 -12.581949 1.749999 3.592147 274 1 0 -11.488536 2.637256 4.677817 275 6 0 -6.240965 1.749999 7.160036 276 1 0 -5.355934 1.749999 7.805564 277 1 0 -6.839348 0.862712 7.388716 278 1 0 -6.839348 2.637286 7.388716 279 6 0 -10.500681 1.749999 -3.003822 280 1 0 -10.597362 2.638904 -2.363316 281 1 0 -10.597362 0.861094 -2.363316 282 6 0 -11.556502 1.749999 -4.095801 283 1 0 -11.455579 2.637235 -4.728395 284 1 0 -12.557850 1.749999 -3.651607 285 1 0 -11.455579 0.862763 -4.728395 286 6 0 -5.784623 1.749999 -5.710256 287 1 0 -5.183387 0.861215 -5.469795 288 1 0 -5.183387 2.638783 -5.469795 289 6 0 -6.193184 1.749999 -7.173110 290 1 0 -5.303521 1.749999 -7.812119 291 1 0 -6.789887 2.637361 -7.405960 292 1 0 -6.789887 0.862637 -7.405960 293 8 0 2.632612 1.749999 -6.301507 294 8 0 2.867388 1.749999 6.301507 295 6 0 1.680328 1.749999 7.093780 296 1 0 1.076407 0.861257 6.860877 297 1 0 1.076407 2.638741 6.860877 298 6 0 2.105257 1.749999 8.551979 299 1 0 2.704185 0.862435 8.778670 300 1 0 1.223218 1.749999 9.201459 301 1 0 2.704185 2.637563 8.778670 302 6 0 3.819673 1.749999 -7.093780 303 1 0 4.423594 2.638741 -6.860877 304 1 0 4.423594 0.861257 -6.860877 305 6 0 3.394744 1.749999 -8.551979 306 1 0 4.276782 1.749999 -9.201459 307 1 0 2.795816 2.637563 -8.778670 308 1 0 2.795816 0.862435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 long axis 60 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995603 -1.749999 -2.140381 2 6 0 -4.218738 -1.749999 -2.835913 3 6 0 -4.213958 -1.749999 -4.238706 4 6 0 -3.002203 -1.749999 -4.941665 5 6 0 -1.786803 -1.749999 -4.252764 6 6 0 -1.782698 -1.749999 -2.840662 7 6 0 -0.552726 -1.749999 -2.120620 8 1 0 -8.863054 -1.749999 -2.457635 9 6 0 -8.903538 -1.749999 -1.375914 10 6 0 -8.911912 -1.749999 1.382692 11 6 0 -10.146017 -1.749999 -0.713356 12 6 0 -7.680334 -1.749999 -0.708299 13 6 0 -7.684504 -1.749999 0.722555 14 6 0 -10.150341 -1.749999 0.712430 15 1 0 -8.878643 -1.749999 2.464721 16 6 0 -11.409118 -1.749999 -1.446231 17 6 0 -13.857985 -1.749999 -2.865938 18 6 0 -11.440691 -1.749999 -2.863997 19 6 0 -12.635073 -1.749999 -0.739702 20 6 0 -13.841519 -1.749999 -1.484508 21 6 0 -12.623405 -1.749999 -3.576081 22 1 0 -10.512044 -1.749999 -3.415872 23 1 0 -14.788173 -1.749999 -0.964070 24 6 0 -12.639636 -1.749999 0.722172 25 6 0 -12.647156 -1.749999 3.558416 26 6 0 -13.850961 -1.749999 1.458963 27 6 0 -11.418372 -1.749999 1.436867 28 6 0 -11.459627 -1.749999 2.854438 29 6 0 -13.876858 -1.749999 2.840232 30 1 0 -14.794022 -1.749999 0.932137 31 1 0 -10.534436 -1.749999 3.412182 32 6 0 -6.467139 -1.749999 -1.449183 33 6 0 -5.444359 -1.749999 -2.107840 34 6 0 -6.474158 -1.749999 1.467957 35 6 0 -5.447275 -1.749999 2.120620 36 6 0 -4.217303 -1.749999 2.840662 37 6 0 -1.786043 -1.749999 4.238706 38 6 0 -4.213198 -1.749999 4.252764 39 6 0 -3.004398 -1.749999 2.140381 40 6 0 -1.781262 -1.749999 2.835913 41 6 0 -2.997798 -1.749999 4.941665 42 1 0 -5.160227 -1.749999 4.777153 43 1 0 -3.007842 -1.749999 1.058210 44 1 0 -0.856331 -1.749999 4.796620 45 1 0 -2.992159 -1.749999 -1.058210 46 1 0 -5.143670 -1.749999 -4.796620 47 1 0 -0.839774 -1.749999 -4.777153 48 6 0 0.474157 -1.749999 -1.467957 49 6 0 -0.555642 -1.749999 2.107839 50 6 0 0.467138 -1.749999 1.449183 51 6 0 1.684503 -1.749999 -0.722555 52 6 0 4.146016 -1.749999 0.713356 53 6 0 1.680333 -1.749999 0.708299 54 6 0 2.911911 -1.749999 -1.382692 55 6 0 4.150340 -1.749999 -0.712430 56 6 0 2.903537 -1.749999 1.375914 57 1 0 2.878642 -1.749999 -2.464721 58 1 0 2.863053 -1.749999 2.457635 59 6 0 5.418371 -1.749999 -1.436867 60 6 0 7.876857 -1.749999 -2.840232 61 6 0 6.639635 -1.749999 -0.722172 62 6 0 5.459627 -1.749999 -2.854438 63 6 0 6.647155 -1.749999 -3.558416 64 6 0 7.850960 -1.749999 -1.458963 65 1 0 4.534435 -1.749999 -3.412182 66 1 0 8.794021 -1.749999 -0.932137 67 6 0 5.409117 -1.749999 1.446231 68 6 0 7.857984 -1.749999 2.865938 69 6 0 5.440690 -1.749999 2.863997 70 6 0 6.635072 -1.749999 0.739702 71 6 0 7.841518 -1.749999 1.484508 72 6 0 6.623404 -1.749999 3.576081 73 1 0 4.512043 -1.749999 3.415872 74 1 0 8.788172 -1.749999 0.964070 75 8 0 8.999700 -1.749999 -3.608075 76 8 0 6.762475 -1.749999 -4.914495 77 6 0 5.572627 -1.749999 -5.699815 78 1 0 4.969597 -0.861187 -5.463404 79 1 0 4.969597 -2.638811 -5.463404 80 6 0 5.990965 -1.749999 -7.160036 81 1 0 6.589348 -2.637286 -7.388716 82 1 0 6.589348 -0.862712 -7.388716 83 1 0 5.105934 -1.749999 -7.805564 84 6 0 10.269752 -1.749999 -2.960950 85 1 0 10.361215 -2.638859 -2.319635 86 1 0 10.361215 -0.861139 -2.319635 87 6 0 11.334222 -1.749999 -4.044410 88 1 0 12.331949 -1.749999 -3.592147 89 1 0 11.238536 -0.862742 -4.677817 90 1 0 11.238536 -2.637256 -4.677817 91 8 0 6.730150 -1.749999 4.932243 92 8 0 8.975808 -1.749999 3.641150 93 6 0 5.534622 -1.749999 5.710256 94 1 0 4.933387 -2.638783 5.469795 95 1 0 4.933387 -0.861215 5.469795 96 6 0 10.250681 -1.749999 3.003822 97 1 0 10.347362 -0.861094 2.363316 98 1 0 10.347362 -2.638904 2.363316 99 6 0 11.306502 -1.749999 4.095801 100 1 0 12.307850 -1.749999 3.651607 101 1 0 11.205579 -2.637235 4.728395 102 1 0 11.205579 -0.862763 4.728395 103 6 0 5.943184 -1.749999 7.173110 104 1 0 6.539887 -2.637361 7.405960 105 1 0 5.053521 -1.749999 7.812119 106 1 0 6.539887 -0.862637 7.405960 107 8 0 -12.730150 -1.749999 -4.932243 108 8 0 -14.975809 -1.749999 -3.641150 109 8 0 -12.762476 -1.749999 4.914495 110 8 0 -14.999701 -1.749999 3.608074 111 6 0 -16.269753 -1.749999 2.960950 112 1 0 -16.361216 -2.638859 2.319635 113 1 0 -16.361216 -0.861139 2.319635 114 6 0 -11.572628 -1.749999 5.699815 115 1 0 -10.969598 -2.638811 5.463404 116 1 0 -10.969598 -0.861187 5.463404 117 6 0 -17.334223 -1.749999 4.044410 118 1 0 -17.238537 -2.637256 4.677817 119 1 0 -18.331950 -1.749999 3.592147 120 1 0 -17.238537 -0.862742 4.677817 121 6 0 -11.990966 -1.749999 7.160036 122 1 0 -11.105935 -1.749999 7.805564 123 1 0 -12.589348 -2.637286 7.388716 124 1 0 -12.589348 -0.862712 7.388716 125 6 0 -16.250682 -1.749999 -3.003822 126 1 0 -16.347363 -0.861094 -2.363316 127 1 0 -16.347363 -2.638904 -2.363316 128 6 0 -17.306503 -1.749999 -4.095801 129 1 0 -17.205580 -0.862763 -4.728395 130 1 0 -18.307851 -1.749999 -3.651607 131 1 0 -17.205580 -2.637235 -4.728395 132 6 0 -11.534623 -1.749999 -5.710256 133 1 0 -10.933388 -2.638783 -5.469795 134 1 0 -10.933388 -0.861215 -5.469795 135 6 0 -11.943185 -1.749999 -7.173110 136 1 0 -11.053522 -1.749999 -7.812119 137 1 0 -12.539888 -0.862637 -7.405960 138 1 0 -12.539888 -2.637361 -7.405960 139 8 0 -3.117389 -1.749999 -6.301507 140 8 0 -2.882612 -1.749999 6.301507 141 6 0 -4.069673 -1.749999 7.093780 142 1 0 -4.673594 -2.638741 6.860877 143 1 0 -4.673594 -0.861257 6.860877 144 6 0 -3.644744 -1.749999 8.551979 145 1 0 -3.045816 -2.637563 8.778670 146 1 0 -4.526782 -1.749999 9.201459 147 1 0 -3.045816 -0.862435 8.778670 148 6 0 -1.930328 -1.749999 -7.093780 149 1 0 -1.326407 -0.861257 -6.860877 150 1 0 -1.326407 -2.638741 -6.860877 151 6 0 -2.355257 -1.749999 -8.551979 152 1 0 -1.473218 -1.749999 -9.201459 153 1 0 -2.954185 -0.862435 -8.778670 154 1 0 -2.954185 -2.637563 -8.778670 155 6 0 3.004398 1.749999 -2.140381 156 6 0 1.781262 1.749999 -2.835913 157 6 0 1.786043 1.749999 -4.238706 158 6 0 2.997798 1.749999 -4.941665 159 6 0 4.213198 1.749999 -4.252764 160 6 0 4.217303 1.749999 -2.840662 161 6 0 5.447275 1.749999 -2.120620 162 1 0 -2.863053 1.749999 -2.457635 163 6 0 -2.903537 1.749999 -1.375914 164 6 0 -2.911911 1.749999 1.382692 165 6 0 -4.146016 1.749999 -0.713356 166 6 0 -1.680333 1.749999 -0.708299 167 6 0 -1.684503 1.749999 0.722555 168 6 0 -4.150340 1.749999 0.712430 169 1 0 -2.878642 1.749999 2.464721 170 6 0 -5.409117 1.749999 -1.446231 171 6 0 -7.857984 1.749999 -2.865938 172 6 0 -5.440690 1.749999 -2.863997 173 6 0 -6.635072 1.749999 -0.739702 174 6 0 -7.841518 1.749999 -1.484508 175 6 0 -6.623404 1.749999 -3.576081 176 1 0 -4.512043 1.749999 -3.415872 177 1 0 -8.788172 1.749999 -0.964070 178 6 0 -6.639635 1.749999 0.722172 179 6 0 -6.647155 1.749999 3.558416 180 6 0 -7.850960 1.749999 1.458963 181 6 0 -5.418371 1.749999 1.436867 182 6 0 -5.459627 1.749999 2.854438 183 6 0 -7.876857 1.749999 2.840232 184 1 0 -8.794021 1.749999 0.932137 185 1 0 -4.534435 1.749999 3.412182 186 6 0 -0.467138 1.749999 -1.449183 187 6 0 0.555642 1.749999 -2.107839 188 6 0 -0.474157 1.749999 1.467957 189 6 0 0.552726 1.749999 2.120620 190 6 0 1.782698 1.749999 2.840662 191 6 0 4.213958 1.749999 4.238706 192 6 0 1.786803 1.749999 4.252764 193 6 0 2.995603 1.749999 2.140381 194 6 0 4.218738 1.749999 2.835913 195 6 0 3.002203 1.749999 4.941665 196 1 0 0.839774 1.749999 4.777153 197 1 0 2.992159 1.749999 1.058210 198 1 0 5.143670 1.749999 4.796620 199 1 0 3.007842 1.749999 -1.058210 200 1 0 0.856331 1.749999 -4.796620 201 1 0 5.160227 1.749999 -4.777153 202 6 0 6.474158 1.749999 -1.467957 203 6 0 5.444359 1.749999 2.107840 204 6 0 6.467139 1.749999 1.449183 205 6 0 7.684504 1.749999 -0.722555 206 6 0 10.146017 1.749999 0.713356 207 6 0 7.680334 1.749999 0.708299 208 6 0 8.911912 1.749999 -1.382692 209 6 0 10.150341 1.749999 -0.712430 210 6 0 8.903538 1.749999 1.375914 211 1 0 8.878643 1.749999 -2.464721 212 1 0 8.863054 1.749999 2.457635 213 6 0 11.418372 1.749999 -1.436867 214 6 0 13.876858 1.749999 -2.840232 215 6 0 12.639636 1.749999 -0.722172 216 6 0 11.459627 1.749999 -2.854438 217 6 0 12.647156 1.749999 -3.558416 218 6 0 13.850961 1.749999 -1.458963 219 1 0 10.534436 1.749999 -3.412182 220 1 0 14.794022 1.749999 -0.932137 221 6 0 11.409118 1.749999 1.446231 222 6 0 13.857985 1.749999 2.865938 223 6 0 11.440691 1.749999 2.863997 224 6 0 12.635073 1.749999 0.739702 225 6 0 13.841519 1.749999 1.484508 226 6 0 12.623405 1.749999 3.576081 227 1 0 10.512044 1.749999 3.415872 228 1 0 14.788173 1.749999 0.964070 229 8 0 14.999701 1.749999 -3.608074 230 8 0 12.762476 1.749999 -4.914495 231 6 0 11.572628 1.749999 -5.699815 232 1 0 10.969598 2.638811 -5.463404 233 1 0 10.969598 0.861187 -5.463404 234 6 0 11.990966 1.749999 -7.160036 235 1 0 12.589348 0.862712 -7.388716 236 1 0 12.589348 2.637286 -7.388716 237 1 0 11.105935 1.749999 -7.805564 238 6 0 16.269753 1.749999 -2.960950 239 1 0 16.361216 0.861139 -2.319635 240 1 0 16.361216 2.638859 -2.319635 241 6 0 17.334223 1.749999 -4.044410 242 1 0 18.331950 1.749999 -3.592147 243 1 0 17.238537 2.637256 -4.677817 244 1 0 17.238537 0.862742 -4.677817 245 8 0 12.730150 1.749999 4.932243 246 8 0 14.975809 1.749999 3.641150 247 6 0 11.534623 1.749999 5.710256 248 1 0 10.933388 0.861215 5.469795 249 1 0 10.933388 2.638783 5.469795 250 6 0 16.250682 1.749999 3.003822 251 1 0 16.347363 2.638904 2.363316 252 1 0 16.347363 0.861094 2.363316 253 6 0 17.306503 1.749999 4.095801 254 1 0 18.307851 1.749999 3.651607 255 1 0 17.205580 0.862763 4.728395 256 1 0 17.205580 2.637235 4.728395 257 6 0 11.943185 1.749999 7.173110 258 1 0 12.539888 0.862637 7.405960 259 1 0 11.053522 1.749999 7.812119 260 1 0 12.539888 2.637361 7.405960 261 8 0 -6.730150 1.749999 -4.932243 262 8 0 -8.975808 1.749999 -3.641150 263 8 0 -6.762475 1.749999 4.914495 264 8 0 -8.999700 1.749999 3.608075 265 6 0 -10.269752 1.749999 2.960950 266 1 0 -10.361215 0.861139 2.319635 267 1 0 -10.361215 2.638859 2.319635 268 6 0 -5.572627 1.749999 5.699815 269 1 0 -4.969597 0.861187 5.463404 270 1 0 -4.969597 2.638811 5.463404 271 6 0 -11.334222 1.749999 4.044410 272 1 0 -11.238536 0.862742 4.677817 273 1 0 -12.331949 1.749999 3.592147 274 1 0 -11.238536 2.637256 4.677817 275 6 0 -5.990965 1.749999 7.160036 276 1 0 -5.105934 1.749999 7.805564 277 1 0 -6.589348 0.862712 7.388716 278 1 0 -6.589348 2.637286 7.388716 279 6 0 -10.250681 1.749999 -3.003822 280 1 0 -10.347362 2.638904 -2.363316 281 1 0 -10.347362 0.861094 -2.363316 282 6 0 -11.306502 1.749999 -4.095801 283 1 0 -11.205579 2.637235 -4.728395 284 1 0 -12.307850 1.749999 -3.651607 285 1 0 -11.205579 0.862763 -4.728395 286 6 0 -5.534622 1.749999 -5.710256 287 1 0 -4.933387 0.861215 -5.469795 288 1 0 -4.933387 2.638783 -5.469795 289 6 0 -5.943184 1.749999 -7.173110 290 1 0 -5.053521 1.749999 -7.812119 291 1 0 -6.539887 2.637361 -7.405960 292 1 0 -6.539887 0.862637 -7.405960 293 8 0 2.882612 1.749999 -6.301507 294 8 0 3.117389 1.749999 6.301507 295 6 0 1.930328 1.749999 7.093780 296 1 0 1.326407 0.861257 6.860877 297 1 0 1.326407 2.638741 6.860877 298 6 0 2.355257 1.749999 8.551979 299 1 0 2.954185 0.862435 8.778670 300 1 0 1.473218 1.749999 9.201459 301 1 0 2.954185 2.637563 8.778670 302 6 0 4.069673 1.749999 -7.093780 303 1 0 4.673594 2.638741 -6.860877 304 1 0 4.673594 0.861257 -6.860877 305 6 0 3.644744 1.749999 -8.551979 306 1 0 4.526782 1.749999 -9.201459 307 1 0 3.045816 2.637563 -8.778670 308 1 0 3.045816 0.862435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 short axis 05 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004260 -1.750000 -1.890381 2 6 0 -1.218876 -1.750000 -2.585913 3 6 0 -1.214095 -1.750000 -3.988706 4 6 0 -0.002340 -1.750000 -4.691665 5 6 0 1.213060 -1.750000 -4.002764 6 6 0 1.217164 -1.750000 -2.590662 7 6 0 2.447136 -1.750000 -1.870620 8 1 0 -5.863191 -1.750000 -2.207635 9 6 0 -5.903676 -1.750000 -1.125914 10 6 0 -5.912049 -1.750000 1.632692 11 6 0 -7.146154 -1.750000 -0.463356 12 6 0 -4.680472 -1.750000 -0.458299 13 6 0 -4.684642 -1.750000 0.972555 14 6 0 -7.150479 -1.750000 0.962430 15 1 0 -5.878781 -1.750000 2.714721 16 6 0 -8.409255 -1.750000 -1.196231 17 6 0 -10.858123 -1.750000 -2.615938 18 6 0 -8.440829 -1.750000 -2.613997 19 6 0 -9.635211 -1.750000 -0.489702 20 6 0 -10.841657 -1.750000 -1.234508 21 6 0 -9.623543 -1.750000 -3.326081 22 1 0 -7.512182 -1.750000 -3.165872 23 1 0 -11.788310 -1.750000 -0.714070 24 6 0 -9.639773 -1.750000 0.972172 25 6 0 -9.647294 -1.750000 3.808416 26 6 0 -10.851098 -1.750000 1.708963 27 6 0 -8.418509 -1.750000 1.686867 28 6 0 -8.459765 -1.750000 3.104438 29 6 0 -10.876996 -1.750000 3.090232 30 1 0 -11.794159 -1.750000 1.182137 31 1 0 -7.534573 -1.750000 3.662182 32 6 0 -3.467276 -1.750000 -1.199183 33 6 0 -2.444497 -1.750000 -1.857840 34 6 0 -3.474295 -1.750000 1.717957 35 6 0 -2.447412 -1.750000 2.370620 36 6 0 -1.217440 -1.750000 3.090662 37 6 0 1.213819 -1.750000 4.488706 38 6 0 -1.213336 -1.750000 4.502764 39 6 0 -0.004536 -1.750000 2.390381 40 6 0 1.218600 -1.750000 3.085913 41 6 0 0.002064 -1.750000 5.191665 42 1 0 -2.160365 -1.750000 5.027153 43 1 0 -0.007979 -1.750000 1.308210 44 1 0 2.143531 -1.750000 5.046620 45 1 0 0.007703 -1.750000 -0.808210 46 1 0 -2.143807 -1.750000 -4.546620 47 1 0 2.160089 -1.750000 -4.527153 48 6 0 3.474019 -1.750000 -1.217957 49 6 0 2.444221 -1.750000 2.357839 50 6 0 3.467000 -1.750000 1.699183 51 6 0 4.684366 -1.750000 -0.472555 52 6 0 7.145878 -1.750000 0.963356 53 6 0 4.680196 -1.750000 0.958299 54 6 0 5.911773 -1.750000 -1.132692 55 6 0 7.150203 -1.750000 -0.462430 56 6 0 5.903400 -1.750000 1.625914 57 1 0 5.878505 -1.750000 -2.214721 58 1 0 5.862915 -1.750000 2.707634 59 6 0 8.418233 -1.750000 -1.186867 60 6 0 10.876720 -1.750000 -2.590232 61 6 0 9.639497 -1.750000 -0.472172 62 6 0 8.459489 -1.750000 -2.604438 63 6 0 9.647018 -1.750000 -3.308416 64 6 0 10.850822 -1.750000 -1.208963 65 1 0 7.534297 -1.750000 -3.162182 66 1 0 11.793883 -1.750000 -0.682137 67 6 0 8.408979 -1.750000 1.696231 68 6 0 10.857847 -1.750000 3.115938 69 6 0 8.440553 -1.750000 3.113997 70 6 0 9.634935 -1.750000 0.989702 71 6 0 10.841381 -1.750000 1.734508 72 6 0 9.623267 -1.750000 3.826081 73 1 0 7.511906 -1.750000 3.665872 74 1 0 11.788034 -1.750000 1.214070 75 8 0 11.999563 -1.750000 -3.358075 76 8 0 9.762338 -1.750000 -4.664495 77 6 0 8.572489 -1.750000 -5.449815 78 1 0 7.969460 -0.861188 -5.213404 79 1 0 7.969460 -2.638812 -5.213404 80 6 0 8.990827 -1.750000 -6.910036 81 1 0 9.589210 -2.637287 -7.138716 82 1 0 9.589210 -0.862713 -7.138716 83 1 0 8.105797 -1.750000 -7.555564 84 6 0 13.269615 -1.750000 -2.710950 85 1 0 13.361078 -2.638860 -2.069635 86 1 0 13.361078 -0.861140 -2.069635 87 6 0 14.334085 -1.750000 -3.794410 88 1 0 15.331812 -1.750000 -3.342147 89 1 0 14.238399 -0.862743 -4.427817 90 1 0 14.238399 -2.637257 -4.427817 91 8 0 9.730012 -1.750000 5.182243 92 8 0 11.975670 -1.750000 3.891150 93 6 0 8.534485 -1.750000 5.960256 94 1 0 7.933249 -2.638784 5.719795 95 1 0 7.933249 -0.861216 5.719795 96 6 0 13.250543 -1.750000 3.253822 97 1 0 13.347224 -0.861095 2.613316 98 1 0 13.347224 -2.638905 2.613316 99 6 0 14.306364 -1.750000 4.345801 100 1 0 15.307713 -1.750000 3.901607 101 1 0 14.205441 -2.637236 4.978395 102 1 0 14.205441 -0.862764 4.978395 103 6 0 8.943046 -1.750000 7.423110 104 1 0 9.539750 -2.637362 7.655960 105 1 0 8.053383 -1.750000 8.062119 106 1 0 9.539750 -0.862638 7.655960 107 8 0 -9.730288 -1.750000 -4.682243 108 8 0 -11.975946 -1.750000 -3.391150 109 8 0 -9.762614 -1.750000 5.164495 110 8 0 -11.999839 -1.750000 3.858074 111 6 0 -13.269891 -1.750000 3.210950 112 1 0 -13.361354 -2.638860 2.569635 113 1 0 -13.361354 -0.861140 2.569635 114 6 0 -8.572765 -1.750000 5.949815 115 1 0 -7.969736 -2.638812 5.713404 116 1 0 -7.969736 -0.861188 5.713404 117 6 0 -14.334361 -1.750000 4.294410 118 1 0 -14.238675 -2.637257 4.927817 119 1 0 -15.332088 -1.750000 3.842147 120 1 0 -14.238675 -0.862743 4.927817 121 6 0 -8.991103 -1.750000 7.410036 122 1 0 -8.106073 -1.750000 8.055564 123 1 0 -9.589486 -2.637287 7.638716 124 1 0 -9.589486 -0.862713 7.638716 125 6 0 -13.250819 -1.750000 -2.753822 126 1 0 -13.347500 -0.861095 -2.113316 127 1 0 -13.347500 -2.638905 -2.113316 128 6 0 -14.306640 -1.750000 -3.845801 129 1 0 -14.205717 -0.862764 -4.478395 130 1 0 -15.307989 -1.750000 -3.401607 131 1 0 -14.205717 -2.637236 -4.478395 132 6 0 -8.534761 -1.750000 -5.460256 133 1 0 -7.933525 -2.638784 -5.219795 134 1 0 -7.933525 -0.861216 -5.219795 135 6 0 -8.943322 -1.750000 -6.923110 136 1 0 -8.053659 -1.750000 -7.562119 137 1 0 -9.540026 -0.862638 -7.155960 138 1 0 -9.540026 -2.637362 -7.155960 139 8 0 -0.117526 -1.750000 -6.051507 140 8 0 0.117250 -1.750000 6.551507 141 6 0 -1.069810 -1.750000 7.343780 142 1 0 -1.673731 -2.638742 7.110877 143 1 0 -1.673731 -0.861258 7.110877 144 6 0 -0.644882 -1.750000 8.801979 145 1 0 -0.045954 -2.637564 9.028670 146 1 0 -1.526920 -1.750000 9.451459 147 1 0 -0.045954 -0.862436 9.028670 148 6 0 1.069534 -1.750000 -6.843780 149 1 0 1.673455 -0.861258 -6.610877 150 1 0 1.673455 -2.638742 -6.610877 151 6 0 0.644606 -1.750000 -8.301979 152 1 0 1.526644 -1.750000 -8.951459 153 1 0 0.045678 -0.862436 -8.528670 154 1 0 0.045678 -2.637564 -8.528670 155 6 0 0.004536 1.750000 -2.390381 156 6 0 -1.218600 1.750000 -3.085913 157 6 0 -1.213819 1.750000 -4.488706 158 6 0 -0.002064 1.750000 -5.191665 159 6 0 1.213336 1.750000 -4.502764 160 6 0 1.217440 1.750000 -3.090662 161 6 0 2.447412 1.750000 -2.370620 162 1 0 -5.862915 1.750000 -2.707634 163 6 0 -5.903400 1.750000 -1.625914 164 6 0 -5.911773 1.750000 1.132692 165 6 0 -7.145878 1.750000 -0.963356 166 6 0 -4.680196 1.750000 -0.958299 167 6 0 -4.684366 1.750000 0.472555 168 6 0 -7.150203 1.750000 0.462430 169 1 0 -5.878505 1.750000 2.214721 170 6 0 -8.408979 1.750000 -1.696231 171 6 0 -10.857847 1.750000 -3.115938 172 6 0 -8.440553 1.750000 -3.113997 173 6 0 -9.634935 1.750000 -0.989702 174 6 0 -10.841381 1.750000 -1.734508 175 6 0 -9.623267 1.750000 -3.826081 176 1 0 -7.511906 1.750000 -3.665872 177 1 0 -11.788034 1.750000 -1.214070 178 6 0 -9.639497 1.750000 0.472172 179 6 0 -9.647018 1.750000 3.308416 180 6 0 -10.850822 1.750000 1.208963 181 6 0 -8.418233 1.750000 1.186867 182 6 0 -8.459489 1.750000 2.604438 183 6 0 -10.876720 1.750000 2.590232 184 1 0 -11.793883 1.750000 0.682137 185 1 0 -7.534297 1.750000 3.162182 186 6 0 -3.467000 1.750000 -1.699183 187 6 0 -2.444221 1.750000 -2.357839 188 6 0 -3.474019 1.750000 1.217957 189 6 0 -2.447136 1.750000 1.870620 190 6 0 -1.217164 1.750000 2.590662 191 6 0 1.214095 1.750000 3.988706 192 6 0 -1.213060 1.750000 4.002764 193 6 0 -0.004260 1.750000 1.890381 194 6 0 1.218876 1.750000 2.585913 195 6 0 0.002340 1.750000 4.691665 196 1 0 -2.160089 1.750000 4.527153 197 1 0 -0.007703 1.750000 0.808210 198 1 0 2.143807 1.750000 4.546620 199 1 0 0.007979 1.750000 -1.308210 200 1 0 -2.143531 1.750000 -5.046620 201 1 0 2.160365 1.750000 -5.027153 202 6 0 3.474295 1.750000 -1.717957 203 6 0 2.444497 1.750000 1.857840 204 6 0 3.467276 1.750000 1.199183 205 6 0 4.684642 1.750000 -0.972555 206 6 0 7.146154 1.750000 0.463356 207 6 0 4.680472 1.750000 0.458299 208 6 0 5.912049 1.750000 -1.632692 209 6 0 7.150479 1.750000 -0.962430 210 6 0 5.903676 1.750000 1.125914 211 1 0 5.878781 1.750000 -2.714721 212 1 0 5.863191 1.750000 2.207635 213 6 0 8.418509 1.750000 -1.686867 214 6 0 10.876996 1.750000 -3.090232 215 6 0 9.639773 1.750000 -0.972172 216 6 0 8.459765 1.750000 -3.104438 217 6 0 9.647294 1.750000 -3.808416 218 6 0 10.851098 1.750000 -1.708963 219 1 0 7.534573 1.750000 -3.662182 220 1 0 11.794159 1.750000 -1.182137 221 6 0 8.409255 1.750000 1.196231 222 6 0 10.858123 1.750000 2.615938 223 6 0 8.440829 1.750000 2.613997 224 6 0 9.635211 1.750000 0.489702 225 6 0 10.841657 1.750000 1.234508 226 6 0 9.623543 1.750000 3.326081 227 1 0 7.512182 1.750000 3.165872 228 1 0 11.788310 1.750000 0.714070 229 8 0 11.999839 1.750000 -3.858074 230 8 0 9.762614 1.750000 -5.164495 231 6 0 8.572765 1.750000 -5.949815 232 1 0 7.969736 2.638812 -5.713404 233 1 0 7.969736 0.861188 -5.713404 234 6 0 8.991103 1.750000 -7.410036 235 1 0 9.589486 0.862713 -7.638716 236 1 0 9.589486 2.637287 -7.638716 237 1 0 8.106073 1.750000 -8.055564 238 6 0 13.269891 1.750000 -3.210950 239 1 0 13.361354 0.861140 -2.569635 240 1 0 13.361354 2.638860 -2.569635 241 6 0 14.334361 1.750000 -4.294410 242 1 0 15.332088 1.750000 -3.842147 243 1 0 14.238675 2.637257 -4.927817 244 1 0 14.238675 0.862743 -4.927817 245 8 0 9.730288 1.750000 4.682243 246 8 0 11.975946 1.750000 3.391150 247 6 0 8.534761 1.750000 5.460256 248 1 0 7.933525 0.861216 5.219795 249 1 0 7.933525 2.638784 5.219795 250 6 0 13.250819 1.750000 2.753822 251 1 0 13.347500 2.638905 2.113316 252 1 0 13.347500 0.861095 2.113316 253 6 0 14.306640 1.750000 3.845801 254 1 0 15.307989 1.750000 3.401607 255 1 0 14.205717 0.862764 4.478395 256 1 0 14.205717 2.637236 4.478395 257 6 0 8.943322 1.750000 6.923110 258 1 0 9.540026 0.862638 7.155960 259 1 0 8.053659 1.750000 7.562119 260 1 0 9.540026 2.637362 7.155960 261 8 0 -9.730012 1.750000 -5.182243 262 8 0 -11.975670 1.750000 -3.891150 263 8 0 -9.762338 1.750000 4.664495 264 8 0 -11.999563 1.750000 3.358075 265 6 0 -13.269615 1.750000 2.710950 266 1 0 -13.361078 0.861140 2.069635 267 1 0 -13.361078 2.638860 2.069635 268 6 0 -8.572489 1.750000 5.449815 269 1 0 -7.969460 0.861188 5.213404 270 1 0 -7.969460 2.638812 5.213404 271 6 0 -14.334085 1.750000 3.794410 272 1 0 -14.238399 0.862743 4.427817 273 1 0 -15.331812 1.750000 3.342147 274 1 0 -14.238399 2.637257 4.427817 275 6 0 -8.990827 1.750000 6.910036 276 1 0 -8.105797 1.750000 7.555564 277 1 0 -9.589210 0.862713 7.138716 278 1 0 -9.589210 2.637287 7.138716 279 6 0 -13.250543 1.750000 -3.253822 280 1 0 -13.347224 2.638905 -2.613316 281 1 0 -13.347224 0.861095 -2.613316 282 6 0 -14.306364 1.750000 -4.345801 283 1 0 -14.205441 2.637236 -4.978395 284 1 0 -15.307713 1.750000 -3.901607 285 1 0 -14.205441 0.862764 -4.978395 286 6 0 -8.534485 1.750000 -5.960256 287 1 0 -7.933249 0.861216 -5.719795 288 1 0 -7.933249 2.638784 -5.719795 289 6 0 -8.943046 1.750000 -7.423110 290 1 0 -8.053383 1.750000 -8.062119 291 1 0 -9.539750 2.637362 -7.655960 292 1 0 -9.539750 0.862638 -7.655960 293 8 0 -0.117250 1.750000 -6.551507 294 8 0 0.117526 1.750000 6.051507 295 6 0 -1.069534 1.750000 6.843780 296 1 0 -1.673455 0.861258 6.610877 297 1 0 -1.673455 2.638742 6.610877 298 6 0 -0.644606 1.750000 8.301979 299 1 0 -0.045678 0.862436 8.528670 300 1 0 -1.526644 1.750000 8.951459 301 1 0 -0.045678 2.637564 8.528670 302 6 0 1.069810 1.750000 -7.343780 303 1 0 1.673731 2.638742 -7.110877 304 1 0 1.673731 0.861258 -7.110877 305 6 0 0.644882 1.750000 -8.801979 306 1 0 1.526920 1.750000 -9.451459 307 1 0 0.045954 2.637564 -9.028670 308 1 0 0.045954 0.862436 -9.028670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 short axis 10 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004122 -1.750000 -1.640381 2 6 0 -1.219014 -1.750000 -2.335913 3 6 0 -1.214233 -1.750000 -3.738706 4 6 0 -0.002478 -1.750000 -4.441665 5 6 0 1.212922 -1.750000 -3.752764 6 6 0 1.217026 -1.750000 -2.340662 7 6 0 2.446998 -1.750000 -1.620620 8 1 0 -5.863329 -1.750000 -1.957635 9 6 0 -5.903814 -1.750000 -0.875914 10 6 0 -5.912187 -1.750000 1.882692 11 6 0 -7.146292 -1.750000 -0.213356 12 6 0 -4.680610 -1.750000 -0.208299 13 6 0 -4.684780 -1.750000 1.222555 14 6 0 -7.150617 -1.750000 1.212430 15 1 0 -5.878919 -1.750000 2.964721 16 6 0 -8.409393 -1.750000 -0.946231 17 6 0 -10.858261 -1.750000 -2.365938 18 6 0 -8.440967 -1.750000 -2.363997 19 6 0 -9.635349 -1.750000 -0.239701 20 6 0 -10.841795 -1.750000 -0.984508 21 6 0 -9.623681 -1.750000 -3.076081 22 1 0 -7.512319 -1.750000 -2.915872 23 1 0 -11.788448 -1.750000 -0.464070 24 6 0 -9.639911 -1.750000 1.222172 25 6 0 -9.647432 -1.750000 4.058416 26 6 0 -10.851236 -1.750000 1.958963 27 6 0 -8.418647 -1.750000 1.936867 28 6 0 -8.459903 -1.750000 3.354438 29 6 0 -10.877134 -1.750000 3.340232 30 1 0 -11.794297 -1.750000 1.432137 31 1 0 -7.534711 -1.750000 3.912182 32 6 0 -3.467414 -1.750000 -0.949183 33 6 0 -2.444635 -1.750000 -1.607839 34 6 0 -3.474433 -1.750000 1.967957 35 6 0 -2.447550 -1.750000 2.620620 36 6 0 -1.217578 -1.750000 3.340662 37 6 0 1.213681 -1.750000 4.738706 38 6 0 -1.213474 -1.750000 4.752764 39 6 0 -0.004674 -1.750000 2.640381 40 6 0 1.218462 -1.750000 3.335913 41 6 0 0.001926 -1.750000 5.441665 42 1 0 -2.160503 -1.750000 5.277153 43 1 0 -0.008117 -1.750000 1.558210 44 1 0 2.143393 -1.750000 5.296620 45 1 0 0.007565 -1.750000 -0.558210 46 1 0 -2.143945 -1.750000 -4.296620 47 1 0 2.159951 -1.750000 -4.277153 48 6 0 3.473881 -1.750000 -0.967957 49 6 0 2.444083 -1.750000 2.607840 50 6 0 3.466862 -1.750000 1.949183 51 6 0 4.684228 -1.750000 -0.222555 52 6 0 7.145740 -1.750000 1.213356 53 6 0 4.680058 -1.750000 1.208299 54 6 0 5.911635 -1.750000 -0.882692 55 6 0 7.150065 -1.750000 -0.212430 56 6 0 5.903262 -1.750000 1.875914 57 1 0 5.878367 -1.750000 -1.964721 58 1 0 5.862777 -1.750000 2.957635 59 6 0 8.418095 -1.750000 -0.936867 60 6 0 10.876582 -1.750000 -2.340232 61 6 0 9.639359 -1.750000 -0.222172 62 6 0 8.459351 -1.750000 -2.354438 63 6 0 9.646880 -1.750000 -3.058416 64 6 0 10.850684 -1.750000 -0.958963 65 1 0 7.534159 -1.750000 -2.912182 66 1 0 11.793745 -1.750000 -0.432137 67 6 0 8.408841 -1.750000 1.946231 68 6 0 10.857709 -1.750000 3.365939 69 6 0 8.440415 -1.750000 3.363997 70 6 0 9.634797 -1.750000 1.239702 71 6 0 10.841243 -1.750000 1.984508 72 6 0 9.623129 -1.750000 4.076081 73 1 0 7.511768 -1.750000 3.915872 74 1 0 11.787896 -1.750000 1.464070 75 8 0 11.999425 -1.750000 -3.108074 76 8 0 9.762200 -1.750000 -4.414495 77 6 0 8.572351 -1.750000 -5.199815 78 1 0 7.969322 -0.861188 -4.963404 79 1 0 7.969322 -2.638812 -4.963404 80 6 0 8.990689 -1.750000 -6.660036 81 1 0 9.589072 -2.637287 -6.888716 82 1 0 9.589072 -0.862713 -6.888716 83 1 0 8.105659 -1.750000 -7.305564 84 6 0 13.269477 -1.750000 -2.460950 85 1 0 13.360940 -2.638860 -1.819635 86 1 0 13.360940 -0.861140 -1.819635 87 6 0 14.333947 -1.750000 -3.544410 88 1 0 15.331674 -1.750000 -3.092147 89 1 0 14.238261 -0.862743 -4.177817 90 1 0 14.238261 -2.637257 -4.177817 91 8 0 9.729874 -1.750000 5.432243 92 8 0 11.975532 -1.750000 4.141150 93 6 0 8.534347 -1.750000 6.210256 94 1 0 7.933111 -2.638784 5.969795 95 1 0 7.933111 -0.861216 5.969795 96 6 0 13.250405 -1.750000 3.503822 97 1 0 13.347086 -0.861095 2.863316 98 1 0 13.347086 -2.638905 2.863316 99 6 0 14.306226 -1.750000 4.595801 100 1 0 15.307575 -1.750000 4.151607 101 1 0 14.205303 -2.637236 5.228395 102 1 0 14.205303 -0.862764 5.228395 103 6 0 8.942908 -1.750000 7.673110 104 1 0 9.539612 -2.637362 7.905960 105 1 0 8.053245 -1.750000 8.312119 106 1 0 9.539612 -0.862638 7.905960 107 8 0 -9.730426 -1.750000 -4.432243 108 8 0 -11.976084 -1.750000 -3.141150 109 8 0 -9.762752 -1.750000 5.414495 110 8 0 -11.999977 -1.750000 4.108075 111 6 0 -13.270029 -1.750000 3.460950 112 1 0 -13.361492 -2.638860 2.819635 113 1 0 -13.361492 -0.861140 2.819635 114 6 0 -8.572903 -1.750000 6.199815 115 1 0 -7.969874 -2.638812 5.963404 116 1 0 -7.969874 -0.861188 5.963404 117 6 0 -14.334499 -1.750000 4.544410 118 1 0 -14.238813 -2.637257 5.177817 119 1 0 -15.332226 -1.750000 4.092147 120 1 0 -14.238813 -0.862743 5.177817 121 6 0 -8.991241 -1.750000 7.660036 122 1 0 -8.106211 -1.750000 8.305564 123 1 0 -9.589624 -2.637287 7.888716 124 1 0 -9.589624 -0.862713 7.888716 125 6 0 -13.250957 -1.750000 -2.503822 126 1 0 -13.347638 -0.861095 -1.863316 127 1 0 -13.347638 -2.638905 -1.863316 128 6 0 -14.306778 -1.750000 -3.595801 129 1 0 -14.205855 -0.862764 -4.228395 130 1 0 -15.308127 -1.750000 -3.151607 131 1 0 -14.205855 -2.637236 -4.228395 132 6 0 -8.534899 -1.750000 -5.210256 133 1 0 -7.933663 -2.638784 -4.969795 134 1 0 -7.933663 -0.861216 -4.969795 135 6 0 -8.943460 -1.750000 -6.673110 136 1 0 -8.053797 -1.750000 -7.312119 137 1 0 -9.540164 -0.862638 -6.905960 138 1 0 -9.540164 -2.637362 -6.905960 139 8 0 -0.117664 -1.750000 -5.801507 140 8 0 0.117112 -1.750000 6.801507 141 6 0 -1.069948 -1.750000 7.593780 142 1 0 -1.673869 -2.638742 7.360877 143 1 0 -1.673869 -0.861258 7.360877 144 6 0 -0.645020 -1.750000 9.051979 145 1 0 -0.046092 -2.637564 9.278670 146 1 0 -1.527058 -1.750000 9.701459 147 1 0 -0.046092 -0.862436 9.278670 148 6 0 1.069396 -1.750000 -6.593780 149 1 0 1.673317 -0.861258 -6.360877 150 1 0 1.673317 -2.638742 -6.360877 151 6 0 0.644468 -1.750000 -8.051979 152 1 0 1.526506 -1.750000 -8.701459 153 1 0 0.045540 -0.862436 -8.278670 154 1 0 0.045540 -2.637564 -8.278670 155 6 0 0.004674 1.750000 -2.640381 156 6 0 -1.218462 1.750000 -3.335913 157 6 0 -1.213681 1.750000 -4.738706 158 6 0 -0.001926 1.750000 -5.441665 159 6 0 1.213474 1.750000 -4.752764 160 6 0 1.217578 1.750000 -3.340662 161 6 0 2.447550 1.750000 -2.620620 162 1 0 -5.862777 1.750000 -2.957635 163 6 0 -5.903262 1.750000 -1.875914 164 6 0 -5.911635 1.750000 0.882692 165 6 0 -7.145740 1.750000 -1.213356 166 6 0 -4.680058 1.750000 -1.208299 167 6 0 -4.684228 1.750000 0.222555 168 6 0 -7.150065 1.750000 0.212430 169 1 0 -5.878367 1.750000 1.964721 170 6 0 -8.408841 1.750000 -1.946231 171 6 0 -10.857709 1.750000 -3.365939 172 6 0 -8.440415 1.750000 -3.363997 173 6 0 -9.634797 1.750000 -1.239702 174 6 0 -10.841243 1.750000 -1.984508 175 6 0 -9.623129 1.750000 -4.076081 176 1 0 -7.511768 1.750000 -3.915872 177 1 0 -11.787896 1.750000 -1.464070 178 6 0 -9.639359 1.750000 0.222172 179 6 0 -9.646880 1.750000 3.058416 180 6 0 -10.850684 1.750000 0.958963 181 6 0 -8.418095 1.750000 0.936867 182 6 0 -8.459351 1.750000 2.354438 183 6 0 -10.876582 1.750000 2.340232 184 1 0 -11.793745 1.750000 0.432137 185 1 0 -7.534159 1.750000 2.912182 186 6 0 -3.466862 1.750000 -1.949183 187 6 0 -2.444083 1.750000 -2.607840 188 6 0 -3.473881 1.750000 0.967957 189 6 0 -2.446998 1.750000 1.620620 190 6 0 -1.217026 1.750000 2.340662 191 6 0 1.214233 1.750000 3.738706 192 6 0 -1.212922 1.750000 3.752764 193 6 0 -0.004122 1.750000 1.640381 194 6 0 1.219014 1.750000 2.335913 195 6 0 0.002478 1.750000 4.441665 196 1 0 -2.159951 1.750000 4.277153 197 1 0 -0.007565 1.750000 0.558210 198 1 0 2.143945 1.750000 4.296620 199 1 0 0.008117 1.750000 -1.558210 200 1 0 -2.143393 1.750000 -5.296620 201 1 0 2.160503 1.750000 -5.277153 202 6 0 3.474433 1.750000 -1.967957 203 6 0 2.444635 1.750000 1.607839 204 6 0 3.467414 1.750000 0.949183 205 6 0 4.684780 1.750000 -1.222555 206 6 0 7.146292 1.750000 0.213356 207 6 0 4.680610 1.750000 0.208299 208 6 0 5.912187 1.750000 -1.882692 209 6 0 7.150617 1.750000 -1.212430 210 6 0 5.903814 1.750000 0.875914 211 1 0 5.878919 1.750000 -2.964721 212 1 0 5.863329 1.750000 1.957635 213 6 0 8.418647 1.750000 -1.936867 214 6 0 10.877134 1.750000 -3.340232 215 6 0 9.639911 1.750000 -1.222172 216 6 0 8.459903 1.750000 -3.354438 217 6 0 9.647432 1.750000 -4.058416 218 6 0 10.851236 1.750000 -1.958963 219 1 0 7.534711 1.750000 -3.912182 220 1 0 11.794297 1.750000 -1.432137 221 6 0 8.409393 1.750000 0.946231 222 6 0 10.858261 1.750000 2.365938 223 6 0 8.440967 1.750000 2.363997 224 6 0 9.635349 1.750000 0.239701 225 6 0 10.841795 1.750000 0.984508 226 6 0 9.623681 1.750000 3.076081 227 1 0 7.512319 1.750000 2.915872 228 1 0 11.788448 1.750000 0.464070 229 8 0 11.999977 1.750000 -4.108075 230 8 0 9.762752 1.750000 -5.414495 231 6 0 8.572903 1.750000 -6.199815 232 1 0 7.969874 2.638812 -5.963404 233 1 0 7.969874 0.861188 -5.963404 234 6 0 8.991241 1.750000 -7.660036 235 1 0 9.589624 0.862713 -7.888716 236 1 0 9.589624 2.637287 -7.888716 237 1 0 8.106211 1.750000 -8.305564 238 6 0 13.270029 1.750000 -3.460950 239 1 0 13.361492 0.861140 -2.819635 240 1 0 13.361492 2.638860 -2.819635 241 6 0 14.334499 1.750000 -4.544410 242 1 0 15.332226 1.750000 -4.092147 243 1 0 14.238813 2.637257 -5.177817 244 1 0 14.238813 0.862743 -5.177817 245 8 0 9.730426 1.750000 4.432243 246 8 0 11.976084 1.750000 3.141150 247 6 0 8.534899 1.750000 5.210256 248 1 0 7.933663 0.861216 4.969795 249 1 0 7.933663 2.638784 4.969795 250 6 0 13.250957 1.750000 2.503822 251 1 0 13.347638 2.638905 1.863316 252 1 0 13.347638 0.861095 1.863316 253 6 0 14.306778 1.750000 3.595801 254 1 0 15.308127 1.750000 3.151607 255 1 0 14.205855 0.862764 4.228395 256 1 0 14.205855 2.637236 4.228395 257 6 0 8.943460 1.750000 6.673110 258 1 0 9.540164 0.862638 6.905960 259 1 0 8.053797 1.750000 7.312119 260 1 0 9.540164 2.637362 6.905960 261 8 0 -9.729874 1.750000 -5.432243 262 8 0 -11.975532 1.750000 -4.141150 263 8 0 -9.762200 1.750000 4.414495 264 8 0 -11.999425 1.750000 3.108074 265 6 0 -13.269477 1.750000 2.460950 266 1 0 -13.360940 0.861140 1.819635 267 1 0 -13.360940 2.638860 1.819635 268 6 0 -8.572351 1.750000 5.199815 269 1 0 -7.969322 0.861188 4.963404 270 1 0 -7.969322 2.638812 4.963404 271 6 0 -14.333947 1.750000 3.544410 272 1 0 -14.238261 0.862743 4.177817 273 1 0 -15.331674 1.750000 3.092147 274 1 0 -14.238261 2.637257 4.177817 275 6 0 -8.990689 1.750000 6.660036 276 1 0 -8.105659 1.750000 7.305564 277 1 0 -9.589072 0.862713 6.888716 278 1 0 -9.589072 2.637287 6.888716 279 6 0 -13.250405 1.750000 -3.503822 280 1 0 -13.347086 2.638905 -2.863316 281 1 0 -13.347086 0.861095 -2.863316 282 6 0 -14.306226 1.750000 -4.595801 283 1 0 -14.205303 2.637236 -5.228395 284 1 0 -15.307575 1.750000 -4.151607 285 1 0 -14.205303 0.862764 -5.228395 286 6 0 -8.534347 1.750000 -6.210256 287 1 0 -7.933111 0.861216 -5.969795 288 1 0 -7.933111 2.638784 -5.969795 289 6 0 -8.942908 1.750000 -7.673110 290 1 0 -8.053245 1.750000 -8.312119 291 1 0 -9.539612 2.637362 -7.905960 292 1 0 -9.539612 0.862638 -7.905960 293 8 0 -0.117112 1.750000 -6.801507 294 8 0 0.117664 1.750000 5.801507 295 6 0 -1.069396 1.750000 6.593780 296 1 0 -1.673317 0.861258 6.360877 297 1 0 -1.673317 2.638742 6.360877 298 6 0 -0.644468 1.750000 8.051979 299 1 0 -0.045540 0.862436 8.278670 300 1 0 -1.526506 1.750000 8.701459 301 1 0 -0.045540 2.637564 8.278670 302 6 0 1.069948 1.750000 -7.593780 303 1 0 1.673869 2.638742 -7.360877 304 1 0 1.673869 0.861258 -7.360877 305 6 0 0.645020 1.750000 -9.051979 306 1 0 1.527058 1.750000 -9.701459 307 1 0 0.046092 2.637564 -9.278670 308 1 0 0.046092 0.862436 -9.278670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 short axis 15 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003984 -1.750000 -1.390381 2 6 0 -1.219152 -1.750000 -2.085913 3 6 0 -1.214371 -1.750000 -3.488706 4 6 0 -0.002616 -1.750000 -4.191665 5 6 0 1.212784 -1.750000 -3.502764 6 6 0 1.216888 -1.750000 -2.090662 7 6 0 2.446860 -1.750000 -1.370620 8 1 0 -5.863467 -1.750000 -1.707634 9 6 0 -5.903952 -1.750000 -0.625914 10 6 0 -5.912325 -1.750000 2.132692 11 6 0 -7.146430 -1.750000 0.036644 12 6 0 -4.680748 -1.750000 0.041701 13 6 0 -4.684918 -1.750000 1.472555 14 6 0 -7.150755 -1.750000 1.462430 15 1 0 -5.879057 -1.750000 3.214721 16 6 0 -8.409531 -1.750000 -0.696231 17 6 0 -10.858399 -1.750000 -2.115938 18 6 0 -8.441105 -1.750000 -2.113996 19 6 0 -9.635487 -1.750000 0.010299 20 6 0 -10.841933 -1.750000 -0.734508 21 6 0 -9.623819 -1.750000 -2.826081 22 1 0 -7.512457 -1.750000 -2.665872 23 1 0 -11.788586 -1.750000 -0.214070 24 6 0 -9.640049 -1.750000 1.472173 25 6 0 -9.647570 -1.750000 4.308416 26 6 0 -10.851374 -1.750000 2.208963 27 6 0 -8.418785 -1.750000 2.186867 28 6 0 -8.460041 -1.750000 3.604438 29 6 0 -10.877272 -1.750000 3.590232 30 1 0 -11.794435 -1.750000 1.682137 31 1 0 -7.534849 -1.750000 4.162182 32 6 0 -3.467552 -1.750000 -0.699183 33 6 0 -2.444773 -1.750000 -1.357839 34 6 0 -3.474571 -1.750000 2.217957 35 6 0 -2.447688 -1.750000 2.870620 36 6 0 -1.217716 -1.750000 3.590662 37 6 0 1.213543 -1.750000 4.988706 38 6 0 -1.213612 -1.750000 5.002764 39 6 0 -0.004812 -1.750000 2.890381 40 6 0 1.218324 -1.750000 3.585913 41 6 0 0.001788 -1.750000 5.691665 42 1 0 -2.160641 -1.750000 5.527153 43 1 0 -0.008255 -1.750000 1.808210 44 1 0 2.143255 -1.750000 5.546620 45 1 0 0.007427 -1.750000 -0.308210 46 1 0 -2.144083 -1.750000 -4.046620 47 1 0 2.159813 -1.750000 -4.027153 48 6 0 3.473743 -1.750000 -0.717957 49 6 0 2.443945 -1.750000 2.857840 50 6 0 3.466724 -1.750000 2.199183 51 6 0 4.684090 -1.750000 0.027445 52 6 0 7.145602 -1.750000 1.463356 53 6 0 4.679920 -1.750000 1.458299 54 6 0 5.911497 -1.750000 -0.632692 55 6 0 7.149927 -1.750000 0.037570 56 6 0 5.903124 -1.750000 2.125914 57 1 0 5.878229 -1.750000 -1.714721 58 1 0 5.862639 -1.750000 3.207635 59 6 0 8.417957 -1.750000 -0.686867 60 6 0 10.876444 -1.750000 -2.090231 61 6 0 9.639221 -1.750000 0.027828 62 6 0 8.459213 -1.750000 -2.104438 63 6 0 9.646742 -1.750000 -2.808415 64 6 0 10.850546 -1.750000 -0.708963 65 1 0 7.534021 -1.750000 -2.662182 66 1 0 11.793607 -1.750000 -0.182137 67 6 0 8.408703 -1.750000 2.196231 68 6 0 10.857571 -1.750000 3.615939 69 6 0 8.440277 -1.750000 3.613997 70 6 0 9.634659 -1.750000 1.489702 71 6 0 10.841105 -1.750000 2.234508 72 6 0 9.622991 -1.750000 4.326081 73 1 0 7.511630 -1.750000 4.165872 74 1 0 11.787758 -1.750000 1.714070 75 8 0 11.999287 -1.750000 -2.858074 76 8 0 9.762062 -1.750000 -4.164495 77 6 0 8.572214 -1.750000 -4.949815 78 1 0 7.969184 -0.861188 -4.713404 79 1 0 7.969184 -2.638812 -4.713404 80 6 0 8.990551 -1.750000 -6.410035 81 1 0 9.588934 -2.637287 -6.638716 82 1 0 9.588934 -0.862713 -6.638716 83 1 0 8.105521 -1.750000 -7.055563 84 6 0 13.269339 -1.750000 -2.210950 85 1 0 13.360802 -2.638860 -1.569635 86 1 0 13.360802 -0.861140 -1.569635 87 6 0 14.333809 -1.750000 -3.294409 88 1 0 15.331536 -1.750000 -2.842147 89 1 0 14.238123 -0.862743 -3.927817 90 1 0 14.238123 -2.637257 -3.927817 91 8 0 9.729736 -1.750000 5.682243 92 8 0 11.975394 -1.750000 4.391151 93 6 0 8.534209 -1.750000 6.460256 94 1 0 7.932973 -2.638784 6.219796 95 1 0 7.932973 -0.861216 6.219796 96 6 0 13.250267 -1.750000 3.753822 97 1 0 13.346948 -0.861095 3.113317 98 1 0 13.346948 -2.638905 3.113317 99 6 0 14.306088 -1.750000 4.845801 100 1 0 15.307437 -1.750000 4.401607 101 1 0 14.205165 -2.637236 5.478395 102 1 0 14.205165 -0.862764 5.478395 103 6 0 8.942770 -1.750000 7.923110 104 1 0 9.539474 -2.637362 8.155960 105 1 0 8.053107 -1.750000 8.562119 106 1 0 9.539474 -0.862638 8.155960 107 8 0 -9.730564 -1.750000 -4.182243 108 8 0 -11.976222 -1.750000 -2.891150 109 8 0 -9.762890 -1.750000 5.664495 110 8 0 -12.000115 -1.750000 4.358075 111 6 0 -13.270167 -1.750000 3.710950 112 1 0 -13.361630 -2.638860 3.069635 113 1 0 -13.361630 -0.861140 3.069635 114 6 0 -8.573041 -1.750000 6.449815 115 1 0 -7.970012 -2.638812 6.213404 116 1 0 -7.970012 -0.861188 6.213404 117 6 0 -14.334637 -1.750000 4.794410 118 1 0 -14.238951 -2.637257 5.427817 119 1 0 -15.332364 -1.750000 4.342148 120 1 0 -14.238951 -0.862743 5.427817 121 6 0 -8.991379 -1.750000 7.910036 122 1 0 -8.106349 -1.750000 8.555564 123 1 0 -9.589762 -2.637287 8.138716 124 1 0 -9.589762 -0.862713 8.138716 125 6 0 -13.251095 -1.750000 -2.253822 126 1 0 -13.347776 -0.861095 -1.613316 127 1 0 -13.347776 -2.638905 -1.613316 128 6 0 -14.306916 -1.750000 -3.345800 129 1 0 -14.205993 -0.862764 -3.978395 130 1 0 -15.308265 -1.750000 -2.901607 131 1 0 -14.205993 -2.637236 -3.978395 132 6 0 -8.535037 -1.750000 -4.960256 133 1 0 -7.933801 -2.638784 -4.719795 134 1 0 -7.933801 -0.861216 -4.719795 135 6 0 -8.943598 -1.750000 -6.423109 136 1 0 -8.053935 -1.750000 -7.062119 137 1 0 -9.540302 -0.862638 -6.655959 138 1 0 -9.540302 -2.637362 -6.655959 139 8 0 -0.117802 -1.750000 -5.551507 140 8 0 0.116974 -1.750000 7.051507 141 6 0 -1.070086 -1.750000 7.843780 142 1 0 -1.674007 -2.638742 7.610877 143 1 0 -1.674007 -0.861258 7.610877 144 6 0 -0.645158 -1.750000 9.301979 145 1 0 -0.046230 -2.637564 9.528670 146 1 0 -1.527196 -1.750000 9.951459 147 1 0 -0.046230 -0.862436 9.528670 148 6 0 1.069258 -1.750000 -6.343780 149 1 0 1.673179 -0.861258 -6.110877 150 1 0 1.673179 -2.638742 -6.110877 151 6 0 0.644330 -1.750000 -7.801978 152 1 0 1.526368 -1.750000 -8.451459 153 1 0 0.045402 -0.862436 -8.028669 154 1 0 0.045402 -2.637564 -8.028669 155 6 0 0.004812 1.750000 -2.890381 156 6 0 -1.218324 1.750000 -3.585913 157 6 0 -1.213543 1.750000 -4.988706 158 6 0 -0.001788 1.750000 -5.691665 159 6 0 1.213612 1.750000 -5.002764 160 6 0 1.217716 1.750000 -3.590662 161 6 0 2.447688 1.750000 -2.870620 162 1 0 -5.862639 1.750000 -3.207635 163 6 0 -5.903124 1.750000 -2.125914 164 6 0 -5.911497 1.750000 0.632692 165 6 0 -7.145602 1.750000 -1.463356 166 6 0 -4.679920 1.750000 -1.458299 167 6 0 -4.684090 1.750000 -0.027445 168 6 0 -7.149927 1.750000 -0.037570 169 1 0 -5.878229 1.750000 1.714721 170 6 0 -8.408703 1.750000 -2.196231 171 6 0 -10.857571 1.750000 -3.615939 172 6 0 -8.440277 1.750000 -3.613997 173 6 0 -9.634659 1.750000 -1.489702 174 6 0 -10.841105 1.750000 -2.234508 175 6 0 -9.622991 1.750000 -4.326081 176 1 0 -7.511630 1.750000 -4.165872 177 1 0 -11.787758 1.750000 -1.714070 178 6 0 -9.639221 1.750000 -0.027828 179 6 0 -9.646742 1.750000 2.808415 180 6 0 -10.850546 1.750000 0.708963 181 6 0 -8.417957 1.750000 0.686867 182 6 0 -8.459213 1.750000 2.104438 183 6 0 -10.876444 1.750000 2.090231 184 1 0 -11.793607 1.750000 0.182137 185 1 0 -7.534021 1.750000 2.662182 186 6 0 -3.466724 1.750000 -2.199183 187 6 0 -2.443945 1.750000 -2.857840 188 6 0 -3.473743 1.750000 0.717957 189 6 0 -2.446860 1.750000 1.370620 190 6 0 -1.216888 1.750000 2.090662 191 6 0 1.214371 1.750000 3.488706 192 6 0 -1.212784 1.750000 3.502764 193 6 0 -0.003984 1.750000 1.390381 194 6 0 1.219152 1.750000 2.085913 195 6 0 0.002616 1.750000 4.191665 196 1 0 -2.159813 1.750000 4.027153 197 1 0 -0.007427 1.750000 0.308210 198 1 0 2.144083 1.750000 4.046620 199 1 0 0.008255 1.750000 -1.808210 200 1 0 -2.143255 1.750000 -5.546620 201 1 0 2.160641 1.750000 -5.527153 202 6 0 3.474571 1.750000 -2.217957 203 6 0 2.444773 1.750000 1.357839 204 6 0 3.467552 1.750000 0.699183 205 6 0 4.684918 1.750000 -1.472555 206 6 0 7.146430 1.750000 -0.036644 207 6 0 4.680748 1.750000 -0.041701 208 6 0 5.912325 1.750000 -2.132692 209 6 0 7.150755 1.750000 -1.462430 210 6 0 5.903952 1.750000 0.625914 211 1 0 5.879057 1.750000 -3.214721 212 1 0 5.863467 1.750000 1.707634 213 6 0 8.418785 1.750000 -2.186867 214 6 0 10.877272 1.750000 -3.590232 215 6 0 9.640049 1.750000 -1.472173 216 6 0 8.460041 1.750000 -3.604438 217 6 0 9.647570 1.750000 -4.308416 218 6 0 10.851374 1.750000 -2.208963 219 1 0 7.534849 1.750000 -4.162182 220 1 0 11.794435 1.750000 -1.682137 221 6 0 8.409531 1.750000 0.696231 222 6 0 10.858399 1.750000 2.115938 223 6 0 8.441105 1.750000 2.113996 224 6 0 9.635487 1.750000 -0.010299 225 6 0 10.841933 1.750000 0.734508 226 6 0 9.623819 1.750000 2.826081 227 1 0 7.512457 1.750000 2.665872 228 1 0 11.788586 1.750000 0.214070 229 8 0 12.000115 1.750000 -4.358075 230 8 0 9.762890 1.750000 -5.664495 231 6 0 8.573041 1.750000 -6.449815 232 1 0 7.970012 2.638812 -6.213404 233 1 0 7.970012 0.861188 -6.213404 234 6 0 8.991379 1.750000 -7.910036 235 1 0 9.589762 0.862713 -8.138716 236 1 0 9.589762 2.637287 -8.138716 237 1 0 8.106349 1.750000 -8.555564 238 6 0 13.270167 1.750000 -3.710950 239 1 0 13.361630 0.861140 -3.069635 240 1 0 13.361630 2.638860 -3.069635 241 6 0 14.334637 1.750000 -4.794410 242 1 0 15.332364 1.750000 -4.342148 243 1 0 14.238951 2.637257 -5.427817 244 1 0 14.238951 0.862743 -5.427817 245 8 0 9.730564 1.750000 4.182243 246 8 0 11.976222 1.750000 2.891150 247 6 0 8.535037 1.750000 4.960256 248 1 0 7.933801 0.861216 4.719795 249 1 0 7.933801 2.638784 4.719795 250 6 0 13.251095 1.750000 2.253822 251 1 0 13.347776 2.638905 1.613316 252 1 0 13.347776 0.861095 1.613316 253 6 0 14.306916 1.750000 3.345800 254 1 0 15.308265 1.750000 2.901607 255 1 0 14.205993 0.862764 3.978395 256 1 0 14.205993 2.637236 3.978395 257 6 0 8.943598 1.750000 6.423109 258 1 0 9.540302 0.862638 6.655959 259 1 0 8.053935 1.750000 7.062119 260 1 0 9.540302 2.637362 6.655959 261 8 0 -9.729736 1.750000 -5.682243 262 8 0 -11.975394 1.750000 -4.391151 263 8 0 -9.762062 1.750000 4.164495 264 8 0 -11.999287 1.750000 2.858074 265 6 0 -13.269339 1.750000 2.210950 266 1 0 -13.360802 0.861140 1.569635 267 1 0 -13.360802 2.638860 1.569635 268 6 0 -8.572214 1.750000 4.949815 269 1 0 -7.969184 0.861188 4.713404 270 1 0 -7.969184 2.638812 4.713404 271 6 0 -14.333809 1.750000 3.294409 272 1 0 -14.238123 0.862743 3.927817 273 1 0 -15.331536 1.750000 2.842147 274 1 0 -14.238123 2.637257 3.927817 275 6 0 -8.990551 1.750000 6.410035 276 1 0 -8.105521 1.750000 7.055563 277 1 0 -9.588934 0.862713 6.638716 278 1 0 -9.588934 2.637287 6.638716 279 6 0 -13.250267 1.750000 -3.753822 280 1 0 -13.346948 2.638905 -3.113317 281 1 0 -13.346948 0.861095 -3.113317 282 6 0 -14.306088 1.750000 -4.845801 283 1 0 -14.205165 2.637236 -5.478395 284 1 0 -15.307437 1.750000 -4.401607 285 1 0 -14.205165 0.862764 -5.478395 286 6 0 -8.534209 1.750000 -6.460256 287 1 0 -7.932973 0.861216 -6.219796 288 1 0 -7.932973 2.638784 -6.219796 289 6 0 -8.942770 1.750000 -7.923110 290 1 0 -8.053107 1.750000 -8.562119 291 1 0 -9.539474 2.637362 -8.155960 292 1 0 -9.539474 0.862638 -8.155960 293 8 0 -0.116974 1.750000 -7.051507 294 8 0 0.117802 1.750000 5.551507 295 6 0 -1.069258 1.750000 6.343780 296 1 0 -1.673179 0.861258 6.110877 297 1 0 -1.673179 2.638742 6.110877 298 6 0 -0.644330 1.750000 7.801978 299 1 0 -0.045402 0.862436 8.028669 300 1 0 -1.526368 1.750000 8.451459 301 1 0 -0.045402 2.637564 8.028669 302 6 0 1.070086 1.750000 -7.843780 303 1 0 1.674007 2.638742 -7.610877 304 1 0 1.674007 0.861258 -7.610877 305 6 0 0.645158 1.750000 -9.301979 306 1 0 1.527196 1.750000 -9.951459 307 1 0 0.046230 2.637564 -9.528670 308 1 0 0.046230 0.862436 -9.528670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 short axis 20 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003846 -1.750000 -1.140381 2 6 0 -1.219290 -1.750000 -1.835913 3 6 0 -1.214509 -1.750000 -3.238706 4 6 0 -0.002754 -1.750000 -3.941665 5 6 0 1.212646 -1.750000 -3.252764 6 6 0 1.216750 -1.750000 -1.840662 7 6 0 2.446722 -1.750000 -1.120620 8 1 0 -5.863605 -1.750000 -1.457634 9 6 0 -5.904090 -1.750000 -0.375914 10 6 0 -5.912463 -1.750000 2.382692 11 6 0 -7.146568 -1.750000 0.286644 12 6 0 -4.680886 -1.750000 0.291701 13 6 0 -4.685056 -1.750000 1.722555 14 6 0 -7.150893 -1.750000 1.712430 15 1 0 -5.879195 -1.750000 3.464721 16 6 0 -8.409669 -1.750000 -0.446231 17 6 0 -10.858537 -1.750000 -1.865938 18 6 0 -8.441243 -1.750000 -1.863997 19 6 0 -9.635625 -1.750000 0.260299 20 6 0 -10.842071 -1.750000 -0.484508 21 6 0 -9.623957 -1.750000 -2.576081 22 1 0 -7.512595 -1.750000 -2.415872 23 1 0 -11.788724 -1.750000 0.035930 24 6 0 -9.640187 -1.750000 1.722172 25 6 0 -9.647708 -1.750000 4.558416 26 6 0 -10.851512 -1.750000 2.458963 27 6 0 -8.418923 -1.750000 2.436867 28 6 0 -8.460179 -1.750000 3.854438 29 6 0 -10.877410 -1.750000 3.840232 30 1 0 -11.794573 -1.750000 1.932137 31 1 0 -7.534987 -1.750000 4.412182 32 6 0 -3.467690 -1.750000 -0.449183 33 6 0 -2.444911 -1.750000 -1.107839 34 6 0 -3.474709 -1.750000 2.467957 35 6 0 -2.447826 -1.750000 3.120620 36 6 0 -1.217854 -1.750000 3.840662 37 6 0 1.213405 -1.750000 5.238706 38 6 0 -1.213750 -1.750000 5.252764 39 6 0 -0.004950 -1.750000 3.140381 40 6 0 1.218186 -1.750000 3.835913 41 6 0 0.001650 -1.750000 5.941665 42 1 0 -2.160779 -1.750000 5.777153 43 1 0 -0.008393 -1.750000 2.058210 44 1 0 2.143117 -1.750000 5.796620 45 1 0 0.007289 -1.750000 -0.058210 46 1 0 -2.144221 -1.750000 -3.796620 47 1 0 2.159675 -1.750000 -3.777153 48 6 0 3.473605 -1.750000 -0.467957 49 6 0 2.443807 -1.750000 3.107840 50 6 0 3.466586 -1.750000 2.449183 51 6 0 4.683952 -1.750000 0.277445 52 6 0 7.145464 -1.750000 1.713356 53 6 0 4.679782 -1.750000 1.708299 54 6 0 5.911359 -1.750000 -0.382692 55 6 0 7.149789 -1.750000 0.287570 56 6 0 5.902986 -1.750000 2.375914 57 1 0 5.878091 -1.750000 -1.464721 58 1 0 5.862501 -1.750000 3.457635 59 6 0 8.417819 -1.750000 -0.436867 60 6 0 10.876306 -1.750000 -1.840231 61 6 0 9.639083 -1.750000 0.277828 62 6 0 8.459075 -1.750000 -1.854438 63 6 0 9.646604 -1.750000 -2.558416 64 6 0 10.850408 -1.750000 -0.458963 65 1 0 7.533883 -1.750000 -2.412182 66 1 0 11.793469 -1.750000 0.067863 67 6 0 8.408565 -1.750000 2.446231 68 6 0 10.857433 -1.750000 3.865939 69 6 0 8.440139 -1.750000 3.863997 70 6 0 9.634521 -1.750000 1.739702 71 6 0 10.840967 -1.750000 2.484508 72 6 0 9.622853 -1.750000 4.576081 73 1 0 7.511492 -1.750000 4.415872 74 1 0 11.787620 -1.750000 1.964070 75 8 0 11.999149 -1.750000 -2.608074 76 8 0 9.761924 -1.750000 -3.914495 77 6 0 8.572076 -1.750000 -4.699815 78 1 0 7.969046 -0.861188 -4.463404 79 1 0 7.969046 -2.638812 -4.463404 80 6 0 8.990413 -1.750000 -6.160036 81 1 0 9.588796 -2.637287 -6.388716 82 1 0 9.588796 -0.862713 -6.388716 83 1 0 8.105383 -1.750000 -6.805564 84 6 0 13.269201 -1.750000 -1.960950 85 1 0 13.360664 -2.638860 -1.319635 86 1 0 13.360664 -0.861140 -1.319635 87 6 0 14.333671 -1.750000 -3.044410 88 1 0 15.331398 -1.750000 -2.592147 89 1 0 14.237985 -0.862743 -3.677817 90 1 0 14.237985 -2.637257 -3.677817 91 8 0 9.729598 -1.750000 5.932243 92 8 0 11.975256 -1.750000 4.641150 93 6 0 8.534071 -1.750000 6.710256 94 1 0 7.932835 -2.638784 6.469795 95 1 0 7.932835 -0.861216 6.469795 96 6 0 13.250129 -1.750000 4.003822 97 1 0 13.346810 -0.861095 3.363317 98 1 0 13.346810 -2.638905 3.363317 99 6 0 14.305950 -1.750000 5.095801 100 1 0 15.307299 -1.750000 4.651607 101 1 0 14.205027 -2.637236 5.728395 102 1 0 14.205027 -0.862764 5.728395 103 6 0 8.942632 -1.750000 8.173110 104 1 0 9.539336 -2.637362 8.405960 105 1 0 8.052969 -1.750000 8.812119 106 1 0 9.539336 -0.862638 8.405960 107 8 0 -9.730702 -1.750000 -3.932243 108 8 0 -11.976360 -1.750000 -2.641150 109 8 0 -9.763028 -1.750000 5.914495 110 8 0 -12.000253 -1.750000 4.608075 111 6 0 -13.270305 -1.750000 3.960950 112 1 0 -13.361768 -2.638860 3.319635 113 1 0 -13.361768 -0.861140 3.319635 114 6 0 -8.573179 -1.750000 6.699815 115 1 0 -7.970150 -2.638812 6.463404 116 1 0 -7.970150 -0.861188 6.463404 117 6 0 -14.334775 -1.750000 5.044410 118 1 0 -14.239089 -2.637257 5.677817 119 1 0 -15.332502 -1.750000 4.592147 120 1 0 -14.239089 -0.862743 5.677817 121 6 0 -8.991517 -1.750000 8.160036 122 1 0 -8.106487 -1.750000 8.805564 123 1 0 -9.589900 -2.637287 8.388716 124 1 0 -9.589900 -0.862713 8.388716 125 6 0 -13.251233 -1.750000 -2.003822 126 1 0 -13.347914 -0.861095 -1.363316 127 1 0 -13.347914 -2.638905 -1.363316 128 6 0 -14.307054 -1.750000 -3.095801 129 1 0 -14.206131 -0.862764 -3.728395 130 1 0 -15.308403 -1.750000 -2.651607 131 1 0 -14.206131 -2.637236 -3.728395 132 6 0 -8.535175 -1.750000 -4.710256 133 1 0 -7.933939 -2.638784 -4.469795 134 1 0 -7.933939 -0.861216 -4.469795 135 6 0 -8.943736 -1.750000 -6.173110 136 1 0 -8.054073 -1.750000 -6.812119 137 1 0 -9.540440 -0.862638 -6.405960 138 1 0 -9.540440 -2.637362 -6.405960 139 8 0 -0.117940 -1.750000 -5.301507 140 8 0 0.116836 -1.750000 7.301507 141 6 0 -1.070224 -1.750000 8.093780 142 1 0 -1.674145 -2.638742 7.860877 143 1 0 -1.674145 -0.861258 7.860877 144 6 0 -0.645296 -1.750000 9.551979 145 1 0 -0.046368 -2.637564 9.778670 146 1 0 -1.527334 -1.750000 10.201459 147 1 0 -0.046368 -0.862436 9.778670 148 6 0 1.069120 -1.750000 -6.093780 149 1 0 1.673041 -0.861258 -5.860877 150 1 0 1.673041 -2.638742 -5.860877 151 6 0 0.644192 -1.750000 -7.551979 152 1 0 1.526230 -1.750000 -8.201459 153 1 0 0.045264 -0.862436 -7.778670 154 1 0 0.045264 -2.637564 -7.778670 155 6 0 0.004950 1.750000 -3.140381 156 6 0 -1.218186 1.750000 -3.835913 157 6 0 -1.213405 1.750000 -5.238706 158 6 0 -0.001650 1.750000 -5.941665 159 6 0 1.213750 1.750000 -5.252764 160 6 0 1.217854 1.750000 -3.840662 161 6 0 2.447826 1.750000 -3.120620 162 1 0 -5.862501 1.750000 -3.457635 163 6 0 -5.902986 1.750000 -2.375914 164 6 0 -5.911359 1.750000 0.382692 165 6 0 -7.145464 1.750000 -1.713356 166 6 0 -4.679782 1.750000 -1.708299 167 6 0 -4.683952 1.750000 -0.277445 168 6 0 -7.149789 1.750000 -0.287570 169 1 0 -5.878091 1.750000 1.464721 170 6 0 -8.408565 1.750000 -2.446231 171 6 0 -10.857433 1.750000 -3.865939 172 6 0 -8.440139 1.750000 -3.863997 173 6 0 -9.634521 1.750000 -1.739702 174 6 0 -10.840967 1.750000 -2.484508 175 6 0 -9.622853 1.750000 -4.576081 176 1 0 -7.511492 1.750000 -4.415872 177 1 0 -11.787620 1.750000 -1.964070 178 6 0 -9.639083 1.750000 -0.277828 179 6 0 -9.646604 1.750000 2.558416 180 6 0 -10.850408 1.750000 0.458963 181 6 0 -8.417819 1.750000 0.436867 182 6 0 -8.459075 1.750000 1.854438 183 6 0 -10.876306 1.750000 1.840231 184 1 0 -11.793469 1.750000 -0.067863 185 1 0 -7.533883 1.750000 2.412182 186 6 0 -3.466586 1.750000 -2.449183 187 6 0 -2.443807 1.750000 -3.107840 188 6 0 -3.473605 1.750000 0.467957 189 6 0 -2.446722 1.750000 1.120620 190 6 0 -1.216750 1.750000 1.840662 191 6 0 1.214509 1.750000 3.238706 192 6 0 -1.212646 1.750000 3.252764 193 6 0 -0.003846 1.750000 1.140381 194 6 0 1.219290 1.750000 1.835913 195 6 0 0.002754 1.750000 3.941665 196 1 0 -2.159675 1.750000 3.777153 197 1 0 -0.007289 1.750000 0.058210 198 1 0 2.144221 1.750000 3.796620 199 1 0 0.008393 1.750000 -2.058210 200 1 0 -2.143117 1.750000 -5.796620 201 1 0 2.160779 1.750000 -5.777153 202 6 0 3.474709 1.750000 -2.467957 203 6 0 2.444911 1.750000 1.107839 204 6 0 3.467690 1.750000 0.449183 205 6 0 4.685056 1.750000 -1.722555 206 6 0 7.146568 1.750000 -0.286644 207 6 0 4.680886 1.750000 -0.291701 208 6 0 5.912463 1.750000 -2.382692 209 6 0 7.150893 1.750000 -1.712430 210 6 0 5.904090 1.750000 0.375914 211 1 0 5.879195 1.750000 -3.464721 212 1 0 5.863605 1.750000 1.457634 213 6 0 8.418923 1.750000 -2.436867 214 6 0 10.877410 1.750000 -3.840232 215 6 0 9.640187 1.750000 -1.722172 216 6 0 8.460179 1.750000 -3.854438 217 6 0 9.647708 1.750000 -4.558416 218 6 0 10.851512 1.750000 -2.458963 219 1 0 7.534987 1.750000 -4.412182 220 1 0 11.794573 1.750000 -1.932137 221 6 0 8.409669 1.750000 0.446231 222 6 0 10.858537 1.750000 1.865938 223 6 0 8.441243 1.750000 1.863997 224 6 0 9.635625 1.750000 -0.260299 225 6 0 10.842071 1.750000 0.484508 226 6 0 9.623957 1.750000 2.576081 227 1 0 7.512595 1.750000 2.415872 228 1 0 11.788724 1.750000 -0.035930 229 8 0 12.000253 1.750000 -4.608075 230 8 0 9.763028 1.750000 -5.914495 231 6 0 8.573179 1.750000 -6.699815 232 1 0 7.970150 2.638812 -6.463404 233 1 0 7.970150 0.861188 -6.463404 234 6 0 8.991517 1.750000 -8.160036 235 1 0 9.589900 0.862713 -8.388716 236 1 0 9.589900 2.637287 -8.388716 237 1 0 8.106487 1.750000 -8.805564 238 6 0 13.270305 1.750000 -3.960950 239 1 0 13.361768 0.861140 -3.319635 240 1 0 13.361768 2.638860 -3.319635 241 6 0 14.334775 1.750000 -5.044410 242 1 0 15.332502 1.750000 -4.592147 243 1 0 14.239089 2.637257 -5.677817 244 1 0 14.239089 0.862743 -5.677817 245 8 0 9.730702 1.750000 3.932243 246 8 0 11.976360 1.750000 2.641150 247 6 0 8.535175 1.750000 4.710256 248 1 0 7.933939 0.861216 4.469795 249 1 0 7.933939 2.638784 4.469795 250 6 0 13.251233 1.750000 2.003822 251 1 0 13.347914 2.638905 1.363316 252 1 0 13.347914 0.861095 1.363316 253 6 0 14.307054 1.750000 3.095801 254 1 0 15.308403 1.750000 2.651607 255 1 0 14.206131 0.862764 3.728395 256 1 0 14.206131 2.637236 3.728395 257 6 0 8.943736 1.750000 6.173110 258 1 0 9.540440 0.862638 6.405960 259 1 0 8.054073 1.750000 6.812119 260 1 0 9.540440 2.637362 6.405960 261 8 0 -9.729598 1.750000 -5.932243 262 8 0 -11.975256 1.750000 -4.641150 263 8 0 -9.761924 1.750000 3.914495 264 8 0 -11.999149 1.750000 2.608074 265 6 0 -13.269201 1.750000 1.960950 266 1 0 -13.360664 0.861140 1.319635 267 1 0 -13.360664 2.638860 1.319635 268 6 0 -8.572076 1.750000 4.699815 269 1 0 -7.969046 0.861188 4.463404 270 1 0 -7.969046 2.638812 4.463404 271 6 0 -14.333671 1.750000 3.044410 272 1 0 -14.237985 0.862743 3.677817 273 1 0 -15.331398 1.750000 2.592147 274 1 0 -14.237985 2.637257 3.677817 275 6 0 -8.990413 1.750000 6.160036 276 1 0 -8.105383 1.750000 6.805564 277 1 0 -9.588796 0.862713 6.388716 278 1 0 -9.588796 2.637287 6.388716 279 6 0 -13.250129 1.750000 -4.003822 280 1 0 -13.346810 2.638905 -3.363317 281 1 0 -13.346810 0.861095 -3.363317 282 6 0 -14.305950 1.750000 -5.095801 283 1 0 -14.205027 2.637236 -5.728395 284 1 0 -15.307299 1.750000 -4.651607 285 1 0 -14.205027 0.862764 -5.728395 286 6 0 -8.534071 1.750000 -6.710256 287 1 0 -7.932835 0.861216 -6.469795 288 1 0 -7.932835 2.638784 -6.469795 289 6 0 -8.942632 1.750000 -8.173110 290 1 0 -8.052969 1.750000 -8.812119 291 1 0 -9.539336 2.637362 -8.405960 292 1 0 -9.539336 0.862638 -8.405960 293 8 0 -0.116836 1.750000 -7.301507 294 8 0 0.117940 1.750000 5.301507 295 6 0 -1.069120 1.750000 6.093780 296 1 0 -1.673041 0.861258 5.860877 297 1 0 -1.673041 2.638742 5.860877 298 6 0 -0.644192 1.750000 7.551979 299 1 0 -0.045264 0.862436 7.778670 300 1 0 -1.526230 1.750000 8.201459 301 1 0 -0.045264 2.637564 7.778670 302 6 0 1.070224 1.750000 -8.093780 303 1 0 1.674145 2.638742 -7.860877 304 1 0 1.674145 0.861258 -7.860877 305 6 0 0.645296 1.750000 -9.551979 306 1 0 1.527334 1.750000 -10.201459 307 1 0 0.046368 2.637564 -9.778670 308 1 0 0.046368 0.862436 -9.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 short axis 25 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003708 -1.750000 -0.890381 2 6 0 -1.219428 -1.750000 -1.585913 3 6 0 -1.214647 -1.750000 -2.988706 4 6 0 -0.002892 -1.750000 -3.691665 5 6 0 1.212508 -1.750000 -3.002764 6 6 0 1.216612 -1.750000 -1.590662 7 6 0 2.446584 -1.750000 -0.870620 8 1 0 -5.863743 -1.750000 -1.207634 9 6 0 -5.904228 -1.750000 -0.125914 10 6 0 -5.912601 -1.750000 2.632692 11 6 0 -7.146706 -1.750000 0.536644 12 6 0 -4.681024 -1.750000 0.541701 13 6 0 -4.685194 -1.750000 1.972555 14 6 0 -7.151031 -1.750000 1.962430 15 1 0 -5.879333 -1.750000 3.714721 16 6 0 -8.409807 -1.750000 -0.196231 17 6 0 -10.858675 -1.750000 -1.615938 18 6 0 -8.441381 -1.750000 -1.613996 19 6 0 -9.635763 -1.750000 0.510299 20 6 0 -10.842209 -1.750000 -0.234508 21 6 0 -9.624095 -1.750000 -2.326081 22 1 0 -7.512733 -1.750000 -2.165872 23 1 0 -11.788862 -1.750000 0.285930 24 6 0 -9.640325 -1.750000 1.972173 25 6 0 -9.647846 -1.750000 4.808416 26 6 0 -10.851650 -1.750000 2.708963 27 6 0 -8.419061 -1.750000 2.686867 28 6 0 -8.460317 -1.750000 4.104438 29 6 0 -10.877548 -1.750000 4.090232 30 1 0 -11.794711 -1.750000 2.182138 31 1 0 -7.535125 -1.750000 4.662182 32 6 0 -3.467828 -1.750000 -0.199183 33 6 0 -2.445049 -1.750000 -0.857839 34 6 0 -3.474847 -1.750000 2.717957 35 6 0 -2.447964 -1.750000 3.370620 36 6 0 -1.217992 -1.750000 4.090662 37 6 0 1.213267 -1.750000 5.488706 38 6 0 -1.213888 -1.750000 5.502764 39 6 0 -0.005088 -1.750000 3.390381 40 6 0 1.218048 -1.750000 4.085913 41 6 0 0.001512 -1.750000 6.191665 42 1 0 -2.160917 -1.750000 6.027153 43 1 0 -0.008531 -1.750000 2.308210 44 1 0 2.142979 -1.750000 6.046620 45 1 0 0.007151 -1.750000 0.191790 46 1 0 -2.144359 -1.750000 -3.546620 47 1 0 2.159537 -1.750000 -3.527153 48 6 0 3.473467 -1.750000 -0.217957 49 6 0 2.443669 -1.750000 3.357840 50 6 0 3.466448 -1.750000 2.699183 51 6 0 4.683814 -1.750000 0.527445 52 6 0 7.145326 -1.750000 1.963356 53 6 0 4.679644 -1.750000 1.958299 54 6 0 5.911221 -1.750000 -0.132692 55 6 0 7.149651 -1.750000 0.537570 56 6 0 5.902848 -1.750000 2.625914 57 1 0 5.877953 -1.750000 -1.214721 58 1 0 5.862363 -1.750000 3.707635 59 6 0 8.417681 -1.750000 -0.186867 60 6 0 10.876168 -1.750000 -1.590231 61 6 0 9.638945 -1.750000 0.527828 62 6 0 8.458937 -1.750000 -1.604438 63 6 0 9.646466 -1.750000 -2.308415 64 6 0 10.850270 -1.750000 -0.208963 65 1 0 7.533745 -1.750000 -2.162182 66 1 0 11.793331 -1.750000 0.317863 67 6 0 8.408427 -1.750000 2.696231 68 6 0 10.857295 -1.750000 4.115939 69 6 0 8.440001 -1.750000 4.113997 70 6 0 9.634383 -1.750000 1.989702 71 6 0 10.840829 -1.750000 2.734508 72 6 0 9.622715 -1.750000 4.826081 73 1 0 7.511354 -1.750000 4.665872 74 1 0 11.787482 -1.750000 2.214070 75 8 0 11.999011 -1.750000 -2.358074 76 8 0 9.761786 -1.750000 -3.664495 77 6 0 8.571938 -1.750000 -4.449815 78 1 0 7.968908 -0.861188 -4.213404 79 1 0 7.968908 -2.638812 -4.213404 80 6 0 8.990275 -1.750000 -5.910035 81 1 0 9.588658 -2.637287 -6.138716 82 1 0 9.588658 -0.862713 -6.138716 83 1 0 8.105245 -1.750000 -6.555563 84 6 0 13.269063 -1.750000 -1.710950 85 1 0 13.360526 -2.638860 -1.069635 86 1 0 13.360526 -0.861140 -1.069635 87 6 0 14.333533 -1.750000 -2.794409 88 1 0 15.331260 -1.750000 -2.342147 89 1 0 14.237847 -0.862743 -3.427817 90 1 0 14.237847 -2.637257 -3.427817 91 8 0 9.729460 -1.750000 6.182243 92 8 0 11.975118 -1.750000 4.891151 93 6 0 8.533933 -1.750000 6.960256 94 1 0 7.932697 -2.638784 6.719796 95 1 0 7.932697 -0.861216 6.719796 96 6 0 13.249991 -1.750000 4.253822 97 1 0 13.346672 -0.861095 3.613317 98 1 0 13.346672 -2.638905 3.613317 99 6 0 14.305812 -1.750000 5.345801 100 1 0 15.307161 -1.750000 4.901607 101 1 0 14.204889 -2.637236 5.978395 102 1 0 14.204889 -0.862764 5.978395 103 6 0 8.942494 -1.750000 8.423110 104 1 0 9.539198 -2.637362 8.655960 105 1 0 8.052831 -1.750000 9.062119 106 1 0 9.539198 -0.862638 8.655960 107 8 0 -9.730840 -1.750000 -3.682243 108 8 0 -11.976498 -1.750000 -2.391150 109 8 0 -9.763166 -1.750000 6.164495 110 8 0 -12.000391 -1.750000 4.858075 111 6 0 -13.270443 -1.750000 4.210950 112 1 0 -13.361906 -2.638860 3.569635 113 1 0 -13.361906 -0.861140 3.569635 114 6 0 -8.573317 -1.750000 6.949815 115 1 0 -7.970288 -2.638812 6.713404 116 1 0 -7.970288 -0.861188 6.713404 117 6 0 -14.334913 -1.750000 5.294410 118 1 0 -14.239227 -2.637257 5.927817 119 1 0 -15.332640 -1.750000 4.842148 120 1 0 -14.239227 -0.862743 5.927817 121 6 0 -8.991655 -1.750000 8.410036 122 1 0 -8.106625 -1.750000 9.055564 123 1 0 -9.590038 -2.637287 8.638716 124 1 0 -9.590038 -0.862713 8.638716 125 6 0 -13.251371 -1.750000 -1.753822 126 1 0 -13.348052 -0.861095 -1.113316 127 1 0 -13.348052 -2.638905 -1.113316 128 6 0 -14.307192 -1.750000 -2.845800 129 1 0 -14.206269 -0.862764 -3.478395 130 1 0 -15.308540 -1.750000 -2.401607 131 1 0 -14.206269 -2.637236 -3.478395 132 6 0 -8.535313 -1.750000 -4.460256 133 1 0 -7.934077 -2.638784 -4.219795 134 1 0 -7.934077 -0.861216 -4.219795 135 6 0 -8.943874 -1.750000 -5.923109 136 1 0 -8.054211 -1.750000 -6.562119 137 1 0 -9.540578 -0.862638 -6.155959 138 1 0 -9.540578 -2.637362 -6.155959 139 8 0 -0.118078 -1.750000 -5.051507 140 8 0 0.116698 -1.750000 7.551507 141 6 0 -1.070362 -1.750000 8.343780 142 1 0 -1.674283 -2.638742 8.110877 143 1 0 -1.674283 -0.861258 8.110877 144 6 0 -0.645434 -1.750000 9.801979 145 1 0 -0.046506 -2.637564 10.028670 146 1 0 -1.527472 -1.750000 10.451459 147 1 0 -0.046506 -0.862436 10.028670 148 6 0 1.068982 -1.750000 -5.843780 149 1 0 1.672903 -0.861258 -5.610877 150 1 0 1.672903 -2.638742 -5.610877 151 6 0 0.644054 -1.750000 -7.301978 152 1 0 1.526092 -1.750000 -7.951459 153 1 0 0.045126 -0.862436 -7.528669 154 1 0 0.045126 -2.637564 -7.528669 155 6 0 0.005088 1.750000 -3.390381 156 6 0 -1.218048 1.750000 -4.085913 157 6 0 -1.213267 1.750000 -5.488706 158 6 0 -0.001512 1.750000 -6.191665 159 6 0 1.213888 1.750000 -5.502764 160 6 0 1.217992 1.750000 -4.090662 161 6 0 2.447964 1.750000 -3.370620 162 1 0 -5.862363 1.750000 -3.707635 163 6 0 -5.902848 1.750000 -2.625914 164 6 0 -5.911221 1.750000 0.132692 165 6 0 -7.145326 1.750000 -1.963356 166 6 0 -4.679644 1.750000 -1.958299 167 6 0 -4.683814 1.750000 -0.527445 168 6 0 -7.149651 1.750000 -0.537570 169 1 0 -5.877953 1.750000 1.214721 170 6 0 -8.408427 1.750000 -2.696231 171 6 0 -10.857295 1.750000 -4.115939 172 6 0 -8.440001 1.750000 -4.113997 173 6 0 -9.634383 1.750000 -1.989702 174 6 0 -10.840829 1.750000 -2.734508 175 6 0 -9.622715 1.750000 -4.826081 176 1 0 -7.511354 1.750000 -4.665872 177 1 0 -11.787482 1.750000 -2.214070 178 6 0 -9.638945 1.750000 -0.527828 179 6 0 -9.646466 1.750000 2.308415 180 6 0 -10.850270 1.750000 0.208963 181 6 0 -8.417681 1.750000 0.186867 182 6 0 -8.458937 1.750000 1.604438 183 6 0 -10.876168 1.750000 1.590231 184 1 0 -11.793331 1.750000 -0.317863 185 1 0 -7.533745 1.750000 2.162182 186 6 0 -3.466448 1.750000 -2.699183 187 6 0 -2.443669 1.750000 -3.357840 188 6 0 -3.473467 1.750000 0.217957 189 6 0 -2.446584 1.750000 0.870620 190 6 0 -1.216612 1.750000 1.590662 191 6 0 1.214647 1.750000 2.988706 192 6 0 -1.212508 1.750000 3.002764 193 6 0 -0.003708 1.750000 0.890381 194 6 0 1.219428 1.750000 1.585913 195 6 0 0.002892 1.750000 3.691665 196 1 0 -2.159537 1.750000 3.527153 197 1 0 -0.007151 1.750000 -0.191790 198 1 0 2.144359 1.750000 3.546620 199 1 0 0.008531 1.750000 -2.308210 200 1 0 -2.142979 1.750000 -6.046620 201 1 0 2.160917 1.750000 -6.027153 202 6 0 3.474847 1.750000 -2.717957 203 6 0 2.445049 1.750000 0.857839 204 6 0 3.467828 1.750000 0.199183 205 6 0 4.685194 1.750000 -1.972555 206 6 0 7.146706 1.750000 -0.536644 207 6 0 4.681024 1.750000 -0.541701 208 6 0 5.912601 1.750000 -2.632692 209 6 0 7.151031 1.750000 -1.962430 210 6 0 5.904228 1.750000 0.125914 211 1 0 5.879333 1.750000 -3.714721 212 1 0 5.863743 1.750000 1.207634 213 6 0 8.419061 1.750000 -2.686867 214 6 0 10.877548 1.750000 -4.090232 215 6 0 9.640325 1.750000 -1.972173 216 6 0 8.460317 1.750000 -4.104438 217 6 0 9.647846 1.750000 -4.808416 218 6 0 10.851650 1.750000 -2.708963 219 1 0 7.535125 1.750000 -4.662182 220 1 0 11.794711 1.750000 -2.182138 221 6 0 8.409807 1.750000 0.196231 222 6 0 10.858675 1.750000 1.615938 223 6 0 8.441381 1.750000 1.613996 224 6 0 9.635763 1.750000 -0.510299 225 6 0 10.842209 1.750000 0.234508 226 6 0 9.624095 1.750000 2.326081 227 1 0 7.512733 1.750000 2.165872 228 1 0 11.788862 1.750000 -0.285930 229 8 0 12.000391 1.750000 -4.858075 230 8 0 9.763166 1.750000 -6.164495 231 6 0 8.573317 1.750000 -6.949815 232 1 0 7.970288 2.638812 -6.713404 233 1 0 7.970288 0.861188 -6.713404 234 6 0 8.991655 1.750000 -8.410036 235 1 0 9.590038 0.862713 -8.638716 236 1 0 9.590038 2.637287 -8.638716 237 1 0 8.106625 1.750000 -9.055564 238 6 0 13.270443 1.750000 -4.210950 239 1 0 13.361906 0.861140 -3.569635 240 1 0 13.361906 2.638860 -3.569635 241 6 0 14.334913 1.750000 -5.294410 242 1 0 15.332640 1.750000 -4.842148 243 1 0 14.239227 2.637257 -5.927817 244 1 0 14.239227 0.862743 -5.927817 245 8 0 9.730840 1.750000 3.682243 246 8 0 11.976498 1.750000 2.391150 247 6 0 8.535313 1.750000 4.460256 248 1 0 7.934077 0.861216 4.219795 249 1 0 7.934077 2.638784 4.219795 250 6 0 13.251371 1.750000 1.753822 251 1 0 13.348052 2.638905 1.113316 252 1 0 13.348052 0.861095 1.113316 253 6 0 14.307192 1.750000 2.845800 254 1 0 15.308540 1.750000 2.401607 255 1 0 14.206269 0.862764 3.478395 256 1 0 14.206269 2.637236 3.478395 257 6 0 8.943874 1.750000 5.923109 258 1 0 9.540578 0.862638 6.155959 259 1 0 8.054211 1.750000 6.562119 260 1 0 9.540578 2.637362 6.155959 261 8 0 -9.729460 1.750000 -6.182243 262 8 0 -11.975118 1.750000 -4.891151 263 8 0 -9.761786 1.750000 3.664495 264 8 0 -11.999011 1.750000 2.358074 265 6 0 -13.269063 1.750000 1.710950 266 1 0 -13.360526 0.861140 1.069635 267 1 0 -13.360526 2.638860 1.069635 268 6 0 -8.571938 1.750000 4.449815 269 1 0 -7.968908 0.861188 4.213404 270 1 0 -7.968908 2.638812 4.213404 271 6 0 -14.333533 1.750000 2.794409 272 1 0 -14.237847 0.862743 3.427817 273 1 0 -15.331260 1.750000 2.342147 274 1 0 -14.237847 2.637257 3.427817 275 6 0 -8.990275 1.750000 5.910035 276 1 0 -8.105245 1.750000 6.555563 277 1 0 -9.588658 0.862713 6.138716 278 1 0 -9.588658 2.637287 6.138716 279 6 0 -13.249991 1.750000 -4.253822 280 1 0 -13.346672 2.638905 -3.613317 281 1 0 -13.346672 0.861095 -3.613317 282 6 0 -14.305812 1.750000 -5.345801 283 1 0 -14.204889 2.637236 -5.978395 284 1 0 -15.307161 1.750000 -4.901607 285 1 0 -14.204889 0.862764 -5.978395 286 6 0 -8.533933 1.750000 -6.960256 287 1 0 -7.932697 0.861216 -6.719796 288 1 0 -7.932697 2.638784 -6.719796 289 6 0 -8.942494 1.750000 -8.423110 290 1 0 -8.052831 1.750000 -9.062119 291 1 0 -9.539198 2.637362 -8.655960 292 1 0 -9.539198 0.862638 -8.655960 293 8 0 -0.116698 1.750000 -7.551507 294 8 0 0.118078 1.750000 5.051507 295 6 0 -1.068982 1.750000 5.843780 296 1 0 -1.672903 0.861258 5.610877 297 1 0 -1.672903 2.638742 5.610877 298 6 0 -0.644054 1.750000 7.301978 299 1 0 -0.045126 0.862436 7.528669 300 1 0 -1.526092 1.750000 7.951459 301 1 0 -0.045126 2.637564 7.528669 302 6 0 1.070362 1.750000 -8.343780 303 1 0 1.674283 2.638742 -8.110877 304 1 0 1.674283 0.861258 -8.110877 305 6 0 0.645434 1.750000 -9.801979 306 1 0 1.527472 1.750000 -10.451459 307 1 0 0.046506 2.637564 -10.028670 308 1 0 0.046506 0.862436 -10.028670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 short axis 30 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003570 -1.750000 -0.640381 2 6 0 -1.219566 -1.750000 -1.335913 3 6 0 -1.214785 -1.750000 -2.738706 4 6 0 -0.003030 -1.750000 -3.441665 5 6 0 1.212370 -1.750000 -2.752764 6 6 0 1.216474 -1.750000 -1.340662 7 6 0 2.446446 -1.750000 -0.620620 8 1 0 -5.863881 -1.750000 -0.957635 9 6 0 -5.904366 -1.750000 0.124086 10 6 0 -5.912739 -1.750000 2.882692 11 6 0 -7.146844 -1.750000 0.786644 12 6 0 -4.681162 -1.750000 0.791701 13 6 0 -4.685332 -1.750000 2.222555 14 6 0 -7.151169 -1.750000 2.212430 15 1 0 -5.879471 -1.750000 3.964721 16 6 0 -8.409945 -1.750000 0.053769 17 6 0 -10.858813 -1.750000 -1.365939 18 6 0 -8.441519 -1.750000 -1.363997 19 6 0 -9.635901 -1.750000 0.760298 20 6 0 -10.842347 -1.750000 0.015492 21 6 0 -9.624233 -1.750000 -2.076081 22 1 0 -7.512871 -1.750000 -1.915872 23 1 0 -11.789000 -1.750000 0.535930 24 6 0 -9.640463 -1.750000 2.222172 25 6 0 -9.647984 -1.750000 5.058416 26 6 0 -10.851788 -1.750000 2.958963 27 6 0 -8.419199 -1.750000 2.936867 28 6 0 -8.460455 -1.750000 4.354438 29 6 0 -10.877686 -1.750000 4.340231 30 1 0 -11.794849 -1.750000 2.432137 31 1 0 -7.535263 -1.750000 4.912182 32 6 0 -3.467966 -1.750000 0.050817 33 6 0 -2.445187 -1.750000 -0.607840 34 6 0 -3.474985 -1.750000 2.967957 35 6 0 -2.448102 -1.750000 3.620620 36 6 0 -1.218130 -1.750000 4.340662 37 6 0 1.213130 -1.750000 5.738706 38 6 0 -1.214026 -1.750000 5.752764 39 6 0 -0.005226 -1.750000 3.640381 40 6 0 1.217910 -1.750000 4.335913 41 6 0 0.001374 -1.750000 6.441665 42 1 0 -2.161055 -1.750000 6.277153 43 1 0 -0.008669 -1.750000 2.558210 44 1 0 2.142841 -1.750000 6.296620 45 1 0 0.007013 -1.750000 0.441790 46 1 0 -2.144497 -1.750000 -3.296620 47 1 0 2.159399 -1.750000 -3.277153 48 6 0 3.473329 -1.750000 0.032043 49 6 0 2.443531 -1.750000 3.607839 50 6 0 3.466310 -1.750000 2.949183 51 6 0 4.683676 -1.750000 0.777445 52 6 0 7.145188 -1.750000 2.213356 53 6 0 4.679506 -1.750000 2.208299 54 6 0 5.911083 -1.750000 0.117308 55 6 0 7.149513 -1.750000 0.787570 56 6 0 5.902710 -1.750000 2.875914 57 1 0 5.877815 -1.750000 -0.964721 58 1 0 5.862225 -1.750000 3.957634 59 6 0 8.417543 -1.750000 0.063133 60 6 0 10.876030 -1.750000 -1.340232 61 6 0 9.638807 -1.750000 0.777827 62 6 0 8.458799 -1.750000 -1.354438 63 6 0 9.646328 -1.750000 -2.058416 64 6 0 10.850132 -1.750000 0.041037 65 1 0 7.533607 -1.750000 -1.912182 66 1 0 11.793193 -1.750000 0.567863 67 6 0 8.408289 -1.750000 2.946231 68 6 0 10.857157 -1.750000 4.365938 69 6 0 8.439863 -1.750000 4.363997 70 6 0 9.634245 -1.750000 2.239701 71 6 0 10.840691 -1.750000 2.984508 72 6 0 9.622577 -1.750000 5.076081 73 1 0 7.511216 -1.750000 4.915872 74 1 0 11.787344 -1.750000 2.464070 75 8 0 11.998873 -1.750000 -2.108075 76 8 0 9.761648 -1.750000 -3.414495 77 6 0 8.571800 -1.750000 -4.199815 78 1 0 7.968770 -0.861188 -3.963404 79 1 0 7.968770 -2.638812 -3.963404 80 6 0 8.990137 -1.750000 -5.660036 81 1 0 9.588520 -2.637287 -5.888716 82 1 0 9.588520 -0.862713 -5.888716 83 1 0 8.105107 -1.750000 -6.305564 84 6 0 13.268925 -1.750000 -1.460950 85 1 0 13.360388 -2.638860 -0.819635 86 1 0 13.360388 -0.861140 -0.819635 87 6 0 14.333395 -1.750000 -2.544410 88 1 0 15.331122 -1.750000 -2.092148 89 1 0 14.237709 -0.862743 -3.177817 90 1 0 14.237709 -2.637257 -3.177817 91 8 0 9.729322 -1.750000 6.432243 92 8 0 11.974980 -1.750000 5.141150 93 6 0 8.533795 -1.750000 7.210256 94 1 0 7.932559 -2.638784 6.969795 95 1 0 7.932559 -0.861216 6.969795 96 6 0 13.249853 -1.750000 4.503822 97 1 0 13.346534 -0.861095 3.863316 98 1 0 13.346534 -2.638905 3.863316 99 6 0 14.305674 -1.750000 5.595800 100 1 0 15.307023 -1.750000 5.151607 101 1 0 14.204751 -2.637236 6.228395 102 1 0 14.204751 -0.862764 6.228395 103 6 0 8.942356 -1.750000 8.673110 104 1 0 9.539060 -2.637362 8.905960 105 1 0 8.052693 -1.750000 9.312119 106 1 0 9.539060 -0.862638 8.905960 107 8 0 -9.730978 -1.750000 -3.432243 108 8 0 -11.976636 -1.750000 -2.141151 109 8 0 -9.763304 -1.750000 6.414495 110 8 0 -12.000529 -1.750000 5.108074 111 6 0 -13.270581 -1.750000 4.460950 112 1 0 -13.362044 -2.638860 3.819635 113 1 0 -13.362044 -0.861140 3.819635 114 6 0 -8.573455 -1.750000 7.199815 115 1 0 -7.970426 -2.638812 6.963404 116 1 0 -7.970426 -0.861188 6.963404 117 6 0 -14.335051 -1.750000 5.544409 118 1 0 -14.239364 -2.637257 6.177817 119 1 0 -15.332778 -1.750000 5.092147 120 1 0 -14.239364 -0.862743 6.177817 121 6 0 -8.991793 -1.750000 8.660035 122 1 0 -8.106763 -1.750000 9.305564 123 1 0 -9.590176 -2.637287 8.888716 124 1 0 -9.590176 -0.862713 8.888716 125 6 0 -13.251509 -1.750000 -1.503822 126 1 0 -13.348190 -0.861095 -0.863317 127 1 0 -13.348190 -2.638905 -0.863317 128 6 0 -14.307330 -1.750000 -2.595801 129 1 0 -14.206407 -0.862764 -3.228395 130 1 0 -15.308678 -1.750000 -2.151607 131 1 0 -14.206407 -2.637236 -3.228395 132 6 0 -8.535451 -1.750000 -4.210256 133 1 0 -7.934215 -2.638784 -3.969795 134 1 0 -7.934215 -0.861216 -3.969795 135 6 0 -8.944012 -1.750000 -5.673110 136 1 0 -8.054349 -1.750000 -6.312119 137 1 0 -9.540716 -0.862638 -5.905960 138 1 0 -9.540716 -2.637362 -5.905960 139 8 0 -0.118216 -1.750000 -4.801507 140 8 0 0.116560 -1.750000 7.801507 141 6 0 -1.070500 -1.750000 8.593780 142 1 0 -1.674421 -2.638742 8.360877 143 1 0 -1.674421 -0.861258 8.360877 144 6 0 -0.645572 -1.750000 10.051978 145 1 0 -0.046644 -2.637564 10.278670 146 1 0 -1.527610 -1.750000 10.701459 147 1 0 -0.046644 -0.862436 10.278670 148 6 0 1.068844 -1.750000 -5.593780 149 1 0 1.672765 -0.861258 -5.360877 150 1 0 1.672765 -2.638742 -5.360877 151 6 0 0.643916 -1.750000 -7.051979 152 1 0 1.525954 -1.750000 -7.701459 153 1 0 0.044988 -0.862436 -7.278670 154 1 0 0.044988 -2.637564 -7.278670 155 6 0 0.005226 1.750000 -3.640381 156 6 0 -1.217910 1.750000 -4.335913 157 6 0 -1.213130 1.750000 -5.738706 158 6 0 -0.001374 1.750000 -6.441665 159 6 0 1.214026 1.750000 -5.752764 160 6 0 1.218130 1.750000 -4.340662 161 6 0 2.448102 1.750000 -3.620620 162 1 0 -5.862225 1.750000 -3.957634 163 6 0 -5.902710 1.750000 -2.875914 164 6 0 -5.911083 1.750000 -0.117308 165 6 0 -7.145188 1.750000 -2.213356 166 6 0 -4.679506 1.750000 -2.208299 167 6 0 -4.683676 1.750000 -0.777445 168 6 0 -7.149513 1.750000 -0.787570 169 1 0 -5.877815 1.750000 0.964721 170 6 0 -8.408289 1.750000 -2.946231 171 6 0 -10.857157 1.750000 -4.365938 172 6 0 -8.439863 1.750000 -4.363997 173 6 0 -9.634245 1.750000 -2.239701 174 6 0 -10.840691 1.750000 -2.984508 175 6 0 -9.622577 1.750000 -5.076081 176 1 0 -7.511216 1.750000 -4.915872 177 1 0 -11.787344 1.750000 -2.464070 178 6 0 -9.638807 1.750000 -0.777827 179 6 0 -9.646328 1.750000 2.058416 180 6 0 -10.850132 1.750000 -0.041037 181 6 0 -8.417543 1.750000 -0.063133 182 6 0 -8.458799 1.750000 1.354438 183 6 0 -10.876030 1.750000 1.340232 184 1 0 -11.793193 1.750000 -0.567863 185 1 0 -7.533607 1.750000 1.912182 186 6 0 -3.466310 1.750000 -2.949183 187 6 0 -2.443531 1.750000 -3.607839 188 6 0 -3.473329 1.750000 -0.032043 189 6 0 -2.446446 1.750000 0.620620 190 6 0 -1.216474 1.750000 1.340662 191 6 0 1.214785 1.750000 2.738706 192 6 0 -1.212370 1.750000 2.752764 193 6 0 -0.003570 1.750000 0.640381 194 6 0 1.219566 1.750000 1.335913 195 6 0 0.003030 1.750000 3.441665 196 1 0 -2.159399 1.750000 3.277153 197 1 0 -0.007013 1.750000 -0.441790 198 1 0 2.144497 1.750000 3.296620 199 1 0 0.008669 1.750000 -2.558210 200 1 0 -2.142841 1.750000 -6.296620 201 1 0 2.161055 1.750000 -6.277153 202 6 0 3.474985 1.750000 -2.967957 203 6 0 2.445187 1.750000 0.607840 204 6 0 3.467966 1.750000 -0.050817 205 6 0 4.685332 1.750000 -2.222555 206 6 0 7.146844 1.750000 -0.786644 207 6 0 4.681162 1.750000 -0.791701 208 6 0 5.912739 1.750000 -2.882692 209 6 0 7.151169 1.750000 -2.212430 210 6 0 5.904366 1.750000 -0.124086 211 1 0 5.879471 1.750000 -3.964721 212 1 0 5.863881 1.750000 0.957635 213 6 0 8.419199 1.750000 -2.936867 214 6 0 10.877686 1.750000 -4.340231 215 6 0 9.640463 1.750000 -2.222172 216 6 0 8.460455 1.750000 -4.354438 217 6 0 9.647984 1.750000 -5.058416 218 6 0 10.851788 1.750000 -2.958963 219 1 0 7.535263 1.750000 -4.912182 220 1 0 11.794849 1.750000 -2.432137 221 6 0 8.409945 1.750000 -0.053769 222 6 0 10.858813 1.750000 1.365939 223 6 0 8.441519 1.750000 1.363997 224 6 0 9.635901 1.750000 -0.760298 225 6 0 10.842347 1.750000 -0.015492 226 6 0 9.624233 1.750000 2.076081 227 1 0 7.512871 1.750000 1.915872 228 1 0 11.789000 1.750000 -0.535930 229 8 0 12.000529 1.750000 -5.108074 230 8 0 9.763304 1.750000 -6.414495 231 6 0 8.573455 1.750000 -7.199815 232 1 0 7.970426 2.638812 -6.963404 233 1 0 7.970426 0.861188 -6.963404 234 6 0 8.991793 1.750000 -8.660035 235 1 0 9.590176 0.862713 -8.888716 236 1 0 9.590176 2.637287 -8.888716 237 1 0 8.106763 1.750000 -9.305564 238 6 0 13.270581 1.750000 -4.460950 239 1 0 13.362044 0.861140 -3.819635 240 1 0 13.362044 2.638860 -3.819635 241 6 0 14.335051 1.750000 -5.544409 242 1 0 15.332778 1.750000 -5.092147 243 1 0 14.239364 2.637257 -6.177817 244 1 0 14.239364 0.862743 -6.177817 245 8 0 9.730978 1.750000 3.432243 246 8 0 11.976636 1.750000 2.141151 247 6 0 8.535451 1.750000 4.210256 248 1 0 7.934215 0.861216 3.969795 249 1 0 7.934215 2.638784 3.969795 250 6 0 13.251509 1.750000 1.503822 251 1 0 13.348190 2.638905 0.863317 252 1 0 13.348190 0.861095 0.863317 253 6 0 14.307330 1.750000 2.595801 254 1 0 15.308678 1.750000 2.151607 255 1 0 14.206407 0.862764 3.228395 256 1 0 14.206407 2.637236 3.228395 257 6 0 8.944012 1.750000 5.673110 258 1 0 9.540716 0.862638 5.905960 259 1 0 8.054349 1.750000 6.312119 260 1 0 9.540716 2.637362 5.905960 261 8 0 -9.729322 1.750000 -6.432243 262 8 0 -11.974980 1.750000 -5.141150 263 8 0 -9.761648 1.750000 3.414495 264 8 0 -11.998873 1.750000 2.108075 265 6 0 -13.268925 1.750000 1.460950 266 1 0 -13.360388 0.861140 0.819635 267 1 0 -13.360388 2.638860 0.819635 268 6 0 -8.571800 1.750000 4.199815 269 1 0 -7.968770 0.861188 3.963404 270 1 0 -7.968770 2.638812 3.963404 271 6 0 -14.333395 1.750000 2.544410 272 1 0 -14.237709 0.862743 3.177817 273 1 0 -15.331122 1.750000 2.092148 274 1 0 -14.237709 2.637257 3.177817 275 6 0 -8.990137 1.750000 5.660036 276 1 0 -8.105107 1.750000 6.305564 277 1 0 -9.588520 0.862713 5.888716 278 1 0 -9.588520 2.637287 5.888716 279 6 0 -13.249853 1.750000 -4.503822 280 1 0 -13.346534 2.638905 -3.863316 281 1 0 -13.346534 0.861095 -3.863316 282 6 0 -14.305674 1.750000 -5.595800 283 1 0 -14.204751 2.637236 -6.228395 284 1 0 -15.307023 1.750000 -5.151607 285 1 0 -14.204751 0.862764 -6.228395 286 6 0 -8.533795 1.750000 -7.210256 287 1 0 -7.932559 0.861216 -6.969795 288 1 0 -7.932559 2.638784 -6.969795 289 6 0 -8.942356 1.750000 -8.673110 290 1 0 -8.052693 1.750000 -9.312119 291 1 0 -9.539060 2.637362 -8.905960 292 1 0 -9.539060 0.862638 -8.905960 293 8 0 -0.116560 1.750000 -7.801507 294 8 0 0.118216 1.750000 4.801507 295 6 0 -1.068844 1.750000 5.593780 296 1 0 -1.672765 0.861258 5.360877 297 1 0 -1.672765 2.638742 5.360877 298 6 0 -0.643916 1.750000 7.051979 299 1 0 -0.044988 0.862436 7.278670 300 1 0 -1.525954 1.750000 7.701459 301 1 0 -0.044988 2.637564 7.278670 302 6 0 1.070500 1.750000 -8.593780 303 1 0 1.674421 2.638742 -8.360877 304 1 0 1.674421 0.861258 -8.360877 305 6 0 0.645572 1.750000 -10.051978 306 1 0 1.527610 1.750000 -10.701459 307 1 0 0.046644 2.637564 -10.278670 308 1 0 0.046644 0.862436 -10.278670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 short axis 35 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003432 -1.750000 -0.390382 2 6 0 -1.219704 -1.750000 -1.085913 3 6 0 -1.214923 -1.750000 -2.488706 4 6 0 -0.003168 -1.750000 -3.191665 5 6 0 1.212232 -1.750000 -2.502764 6 6 0 1.216336 -1.750000 -1.090662 7 6 0 2.446308 -1.750000 -0.370620 8 1 0 -5.864019 -1.750000 -0.707635 9 6 0 -5.904504 -1.750000 0.374086 10 6 0 -5.912877 -1.750000 3.132692 11 6 0 -7.146982 -1.750000 1.036644 12 6 0 -4.681300 -1.750000 1.041701 13 6 0 -4.685470 -1.750000 2.472555 14 6 0 -7.151307 -1.750000 2.462430 15 1 0 -5.879609 -1.750000 4.214721 16 6 0 -8.410083 -1.750000 0.303769 17 6 0 -10.858951 -1.750000 -1.115939 18 6 0 -8.441657 -1.750000 -1.113997 19 6 0 -9.636039 -1.750000 1.010298 20 6 0 -10.842485 -1.750000 0.265492 21 6 0 -9.624371 -1.750000 -1.826081 22 1 0 -7.513009 -1.750000 -1.665872 23 1 0 -11.789138 -1.750000 0.785930 24 6 0 -9.640601 -1.750000 2.472172 25 6 0 -9.648122 -1.750000 5.308415 26 6 0 -10.851926 -1.750000 3.208963 27 6 0 -8.419337 -1.750000 3.186867 28 6 0 -8.460593 -1.750000 4.604438 29 6 0 -10.877824 -1.750000 4.590231 30 1 0 -11.794987 -1.750000 2.682137 31 1 0 -7.535401 -1.750000 5.162182 32 6 0 -3.468104 -1.750000 0.300817 33 6 0 -2.445325 -1.750000 -0.357840 34 6 0 -3.475123 -1.750000 3.217957 35 6 0 -2.448240 -1.750000 3.870620 36 6 0 -1.218268 -1.750000 4.590662 37 6 0 1.212992 -1.750000 5.988706 38 6 0 -1.214164 -1.750000 6.002764 39 6 0 -0.005364 -1.750000 3.890381 40 6 0 1.217772 -1.750000 4.585913 41 6 0 0.001236 -1.750000 6.691665 42 1 0 -2.161193 -1.750000 6.527153 43 1 0 -0.008807 -1.750000 2.808210 44 1 0 2.142703 -1.750000 6.546620 45 1 0 0.006875 -1.750000 0.691790 46 1 0 -2.144635 -1.750000 -3.046620 47 1 0 2.159261 -1.750000 -3.027154 48 6 0 3.473191 -1.750000 0.282043 49 6 0 2.443393 -1.750000 3.857839 50 6 0 3.466172 -1.750000 3.199183 51 6 0 4.683538 -1.750000 1.027445 52 6 0 7.145050 -1.750000 2.463356 53 6 0 4.679368 -1.750000 2.458299 54 6 0 5.910945 -1.750000 0.367308 55 6 0 7.149375 -1.750000 1.037570 56 6 0 5.902572 -1.750000 3.125914 57 1 0 5.877677 -1.750000 -0.714722 58 1 0 5.862087 -1.750000 4.207634 59 6 0 8.417405 -1.750000 0.313133 60 6 0 10.875892 -1.750000 -1.090232 61 6 0 9.638669 -1.750000 1.027827 62 6 0 8.458661 -1.750000 -1.104438 63 6 0 9.646190 -1.750000 -1.808416 64 6 0 10.849994 -1.750000 0.291036 65 1 0 7.533469 -1.750000 -1.662182 66 1 0 11.793055 -1.750000 0.817862 67 6 0 8.408151 -1.750000 3.196230 68 6 0 10.857019 -1.750000 4.615938 69 6 0 8.439725 -1.750000 4.613996 70 6 0 9.634107 -1.750000 2.489701 71 6 0 10.840553 -1.750000 3.234508 72 6 0 9.622439 -1.750000 5.326080 73 1 0 7.511078 -1.750000 5.165872 74 1 0 11.787206 -1.750000 2.714070 75 8 0 11.998735 -1.750000 -1.858075 76 8 0 9.761510 -1.750000 -3.164495 77 6 0 8.571662 -1.750000 -3.949815 78 1 0 7.968632 -0.861188 -3.713404 79 1 0 7.968632 -2.638812 -3.713404 80 6 0 8.989999 -1.750000 -5.410036 81 1 0 9.588382 -2.637287 -5.638716 82 1 0 9.588382 -0.862713 -5.638716 83 1 0 8.104969 -1.750000 -6.055564 84 6 0 13.268787 -1.750000 -1.210951 85 1 0 13.360250 -2.638860 -0.569635 86 1 0 13.360250 -0.861140 -0.569635 87 6 0 14.333257 -1.750000 -2.294410 88 1 0 15.330984 -1.750000 -1.842148 89 1 0 14.237571 -0.862743 -2.927817 90 1 0 14.237571 -2.637257 -2.927817 91 8 0 9.729184 -1.750000 6.682243 92 8 0 11.974842 -1.750000 5.391150 93 6 0 8.533657 -1.750000 7.460256 94 1 0 7.932421 -2.638784 7.219795 95 1 0 7.932421 -0.861216 7.219795 96 6 0 13.249715 -1.750000 4.753822 97 1 0 13.346396 -0.861095 4.113316 98 1 0 13.346396 -2.638905 4.113316 99 6 0 14.305536 -1.750000 5.845800 100 1 0 15.306885 -1.750000 5.401606 101 1 0 14.204614 -2.637236 6.478394 102 1 0 14.204614 -0.862764 6.478394 103 6 0 8.942218 -1.750000 8.923109 104 1 0 9.538922 -2.637362 9.155959 105 1 0 8.052555 -1.750000 9.562119 106 1 0 9.538922 -0.862638 9.155959 107 8 0 -9.731116 -1.750000 -3.182243 108 8 0 -11.976774 -1.750000 -1.891151 109 8 0 -9.763442 -1.750000 6.664495 110 8 0 -12.000667 -1.750000 5.358074 111 6 0 -13.270719 -1.750000 4.710950 112 1 0 -13.362182 -2.638860 4.069635 113 1 0 -13.362182 -0.861140 4.069635 114 6 0 -8.573593 -1.750000 7.449815 115 1 0 -7.970564 -2.638812 7.213404 116 1 0 -7.970564 -0.861188 7.213404 117 6 0 -14.335189 -1.750000 5.794409 118 1 0 -14.239502 -2.637257 6.427817 119 1 0 -15.332916 -1.750000 5.342147 120 1 0 -14.239502 -0.862743 6.427817 121 6 0 -8.991931 -1.750000 8.910035 122 1 0 -8.106901 -1.750000 9.555563 123 1 0 -9.590314 -2.637287 9.138716 124 1 0 -9.590314 -0.862713 9.138716 125 6 0 -13.251647 -1.750000 -1.253822 126 1 0 -13.348328 -0.861095 -0.613317 127 1 0 -13.348328 -2.638905 -0.613317 128 6 0 -14.307468 -1.750000 -2.345801 129 1 0 -14.206545 -0.862764 -2.978395 130 1 0 -15.308816 -1.750000 -1.901607 131 1 0 -14.206545 -2.637236 -2.978395 132 6 0 -8.535589 -1.750000 -3.960256 133 1 0 -7.934353 -2.638784 -3.719796 134 1 0 -7.934353 -0.861216 -3.719796 135 6 0 -8.944150 -1.750000 -5.423110 136 1 0 -8.054487 -1.750000 -6.062119 137 1 0 -9.540854 -0.862638 -5.655960 138 1 0 -9.540854 -2.637362 -5.655960 139 8 0 -0.118354 -1.750000 -4.551507 140 8 0 0.116422 -1.750000 8.051507 141 6 0 -1.070638 -1.750000 8.843780 142 1 0 -1.674559 -2.638742 8.610877 143 1 0 -1.674559 -0.861258 8.610877 144 6 0 -0.645710 -1.750000 10.301978 145 1 0 -0.046782 -2.637564 10.528669 146 1 0 -1.527748 -1.750000 10.951459 147 1 0 -0.046782 -0.862436 10.528669 148 6 0 1.068706 -1.750000 -5.343780 149 1 0 1.672627 -0.861258 -5.110877 150 1 0 1.672627 -2.638742 -5.110877 151 6 0 0.643778 -1.750000 -6.801979 152 1 0 1.525816 -1.750000 -7.451459 153 1 0 0.044850 -0.862436 -7.028670 154 1 0 0.044850 -2.637564 -7.028670 155 6 0 0.005364 1.750000 -3.890381 156 6 0 -1.217772 1.750000 -4.585913 157 6 0 -1.212992 1.750000 -5.988706 158 6 0 -0.001236 1.750000 -6.691665 159 6 0 1.214164 1.750000 -6.002764 160 6 0 1.218268 1.750000 -4.590662 161 6 0 2.448240 1.750000 -3.870620 162 1 0 -5.862087 1.750000 -4.207634 163 6 0 -5.902572 1.750000 -3.125914 164 6 0 -5.910945 1.750000 -0.367308 165 6 0 -7.145050 1.750000 -2.463356 166 6 0 -4.679368 1.750000 -2.458299 167 6 0 -4.683538 1.750000 -1.027445 168 6 0 -7.149375 1.750000 -1.037570 169 1 0 -5.877677 1.750000 0.714722 170 6 0 -8.408151 1.750000 -3.196230 171 6 0 -10.857019 1.750000 -4.615938 172 6 0 -8.439725 1.750000 -4.613996 173 6 0 -9.634107 1.750000 -2.489701 174 6 0 -10.840553 1.750000 -3.234508 175 6 0 -9.622439 1.750000 -5.326080 176 1 0 -7.511078 1.750000 -5.165872 177 1 0 -11.787206 1.750000 -2.714070 178 6 0 -9.638669 1.750000 -1.027827 179 6 0 -9.646190 1.750000 1.808416 180 6 0 -10.849994 1.750000 -0.291036 181 6 0 -8.417405 1.750000 -0.313133 182 6 0 -8.458661 1.750000 1.104438 183 6 0 -10.875892 1.750000 1.090232 184 1 0 -11.793055 1.750000 -0.817862 185 1 0 -7.533469 1.750000 1.662182 186 6 0 -3.466172 1.750000 -3.199183 187 6 0 -2.443393 1.750000 -3.857839 188 6 0 -3.473191 1.750000 -0.282043 189 6 0 -2.446308 1.750000 0.370620 190 6 0 -1.216336 1.750000 1.090662 191 6 0 1.214923 1.750000 2.488706 192 6 0 -1.212232 1.750000 2.502764 193 6 0 -0.003432 1.750000 0.390382 194 6 0 1.219704 1.750000 1.085913 195 6 0 0.003168 1.750000 3.191665 196 1 0 -2.159261 1.750000 3.027154 197 1 0 -0.006875 1.750000 -0.691790 198 1 0 2.144635 1.750000 3.046620 199 1 0 0.008807 1.750000 -2.808210 200 1 0 -2.142703 1.750000 -6.546620 201 1 0 2.161193 1.750000 -6.527153 202 6 0 3.475123 1.750000 -3.217957 203 6 0 2.445325 1.750000 0.357840 204 6 0 3.468104 1.750000 -0.300817 205 6 0 4.685470 1.750000 -2.472555 206 6 0 7.146982 1.750000 -1.036644 207 6 0 4.681300 1.750000 -1.041701 208 6 0 5.912877 1.750000 -3.132692 209 6 0 7.151307 1.750000 -2.462430 210 6 0 5.904504 1.750000 -0.374086 211 1 0 5.879609 1.750000 -4.214721 212 1 0 5.864019 1.750000 0.707635 213 6 0 8.419337 1.750000 -3.186867 214 6 0 10.877824 1.750000 -4.590231 215 6 0 9.640601 1.750000 -2.472172 216 6 0 8.460593 1.750000 -4.604438 217 6 0 9.648122 1.750000 -5.308415 218 6 0 10.851926 1.750000 -3.208963 219 1 0 7.535401 1.750000 -5.162182 220 1 0 11.794987 1.750000 -2.682137 221 6 0 8.410083 1.750000 -0.303769 222 6 0 10.858951 1.750000 1.115939 223 6 0 8.441657 1.750000 1.113997 224 6 0 9.636039 1.750000 -1.010298 225 6 0 10.842485 1.750000 -0.265492 226 6 0 9.624371 1.750000 1.826081 227 1 0 7.513009 1.750000 1.665872 228 1 0 11.789138 1.750000 -0.785930 229 8 0 12.000667 1.750000 -5.358074 230 8 0 9.763442 1.750000 -6.664495 231 6 0 8.573593 1.750000 -7.449815 232 1 0 7.970564 2.638812 -7.213404 233 1 0 7.970564 0.861188 -7.213404 234 6 0 8.991931 1.750000 -8.910035 235 1 0 9.590314 0.862713 -9.138716 236 1 0 9.590314 2.637287 -9.138716 237 1 0 8.106901 1.750000 -9.555563 238 6 0 13.270719 1.750000 -4.710950 239 1 0 13.362182 0.861140 -4.069635 240 1 0 13.362182 2.638860 -4.069635 241 6 0 14.335189 1.750000 -5.794409 242 1 0 15.332916 1.750000 -5.342147 243 1 0 14.239502 2.637257 -6.427817 244 1 0 14.239502 0.862743 -6.427817 245 8 0 9.731116 1.750000 3.182243 246 8 0 11.976774 1.750000 1.891151 247 6 0 8.535589 1.750000 3.960256 248 1 0 7.934353 0.861216 3.719796 249 1 0 7.934353 2.638784 3.719796 250 6 0 13.251647 1.750000 1.253822 251 1 0 13.348328 2.638905 0.613317 252 1 0 13.348328 0.861095 0.613317 253 6 0 14.307468 1.750000 2.345801 254 1 0 15.308816 1.750000 1.901607 255 1 0 14.206545 0.862764 2.978395 256 1 0 14.206545 2.637236 2.978395 257 6 0 8.944150 1.750000 5.423110 258 1 0 9.540854 0.862638 5.655960 259 1 0 8.054487 1.750000 6.062119 260 1 0 9.540854 2.637362 5.655960 261 8 0 -9.729184 1.750000 -6.682243 262 8 0 -11.974842 1.750000 -5.391150 263 8 0 -9.761510 1.750000 3.164495 264 8 0 -11.998735 1.750000 1.858075 265 6 0 -13.268787 1.750000 1.210951 266 1 0 -13.360250 0.861140 0.569635 267 1 0 -13.360250 2.638860 0.569635 268 6 0 -8.571662 1.750000 3.949815 269 1 0 -7.968632 0.861188 3.713404 270 1 0 -7.968632 2.638812 3.713404 271 6 0 -14.333257 1.750000 2.294410 272 1 0 -14.237571 0.862743 2.927817 273 1 0 -15.330984 1.750000 1.842148 274 1 0 -14.237571 2.637257 2.927817 275 6 0 -8.989999 1.750000 5.410036 276 1 0 -8.104969 1.750000 6.055564 277 1 0 -9.588382 0.862713 5.638716 278 1 0 -9.588382 2.637287 5.638716 279 6 0 -13.249715 1.750000 -4.753822 280 1 0 -13.346396 2.638905 -4.113316 281 1 0 -13.346396 0.861095 -4.113316 282 6 0 -14.305536 1.750000 -5.845800 283 1 0 -14.204614 2.637236 -6.478394 284 1 0 -15.306885 1.750000 -5.401606 285 1 0 -14.204614 0.862764 -6.478394 286 6 0 -8.533657 1.750000 -7.460256 287 1 0 -7.932421 0.861216 -7.219795 288 1 0 -7.932421 2.638784 -7.219795 289 6 0 -8.942218 1.750000 -8.923109 290 1 0 -8.052555 1.750000 -9.562119 291 1 0 -9.538922 2.637362 -9.155959 292 1 0 -9.538922 0.862638 -9.155959 293 8 0 -0.116422 1.750000 -8.051507 294 8 0 0.118354 1.750000 4.551507 295 6 0 -1.068706 1.750000 5.343780 296 1 0 -1.672627 0.861258 5.110877 297 1 0 -1.672627 2.638742 5.110877 298 6 0 -0.643778 1.750000 6.801979 299 1 0 -0.044850 0.862436 7.028670 300 1 0 -1.525816 1.750000 7.451459 301 1 0 -0.044850 2.637564 7.028670 302 6 0 1.070638 1.750000 -8.843780 303 1 0 1.674559 2.638742 -8.610877 304 1 0 1.674559 0.861258 -8.610877 305 6 0 0.645710 1.750000 -10.301978 306 1 0 1.527748 1.750000 -10.951459 307 1 0 0.046782 2.637564 -10.528669 308 1 0 0.046782 0.862436 -10.528669 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 short axis 40 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003294 -1.750000 -0.140381 2 6 0 -1.219842 -1.750000 -0.835913 3 6 0 -1.215061 -1.750000 -2.238706 4 6 0 -0.003306 -1.750000 -2.941665 5 6 0 1.212094 -1.750000 -2.252764 6 6 0 1.216198 -1.750000 -0.840662 7 6 0 2.446170 -1.750000 -0.120620 8 1 0 -5.864157 -1.750000 -0.457634 9 6 0 -5.904642 -1.750000 0.624086 10 6 0 -5.913015 -1.750000 3.382692 11 6 0 -7.147120 -1.750000 1.286644 12 6 0 -4.681438 -1.750000 1.291701 13 6 0 -4.685608 -1.750000 2.722555 14 6 0 -7.151445 -1.750000 2.712430 15 1 0 -5.879747 -1.750000 4.464721 16 6 0 -8.410221 -1.750000 0.553769 17 6 0 -10.859089 -1.750000 -0.865938 18 6 0 -8.441795 -1.750000 -0.863997 19 6 0 -9.636177 -1.750000 1.260299 20 6 0 -10.842622 -1.750000 0.515492 21 6 0 -9.624509 -1.750000 -1.576081 22 1 0 -7.513147 -1.750000 -1.415872 23 1 0 -11.789276 -1.750000 1.035930 24 6 0 -9.640739 -1.750000 2.722172 25 6 0 -9.648260 -1.750000 5.558416 26 6 0 -10.852064 -1.750000 3.458963 27 6 0 -8.419475 -1.750000 3.436867 28 6 0 -8.460731 -1.750000 4.854438 29 6 0 -10.877962 -1.750000 4.840232 30 1 0 -11.795125 -1.750000 2.932137 31 1 0 -7.535539 -1.750000 5.412182 32 6 0 -3.468242 -1.750000 0.550817 33 6 0 -2.445463 -1.750000 -0.107839 34 6 0 -3.475261 -1.750000 3.467957 35 6 0 -2.448378 -1.750000 4.120620 36 6 0 -1.218406 -1.750000 4.840662 37 6 0 1.212854 -1.750000 6.238706 38 6 0 -1.214302 -1.750000 6.252764 39 6 0 -0.005502 -1.750000 4.140381 40 6 0 1.217634 -1.750000 4.835913 41 6 0 0.001098 -1.750000 6.941665 42 1 0 -2.161331 -1.750000 6.777153 43 1 0 -0.008945 -1.750000 3.058210 44 1 0 2.142565 -1.750000 6.796620 45 1 0 0.006737 -1.750000 0.941790 46 1 0 -2.144773 -1.750000 -2.796620 47 1 0 2.159123 -1.750000 -2.777153 48 6 0 3.473053 -1.750000 0.532043 49 6 0 2.443255 -1.750000 4.107840 50 6 0 3.466034 -1.750000 3.449183 51 6 0 4.683400 -1.750000 1.277445 52 6 0 7.144912 -1.750000 2.713356 53 6 0 4.679230 -1.750000 2.708299 54 6 0 5.910807 -1.750000 0.617308 55 6 0 7.149237 -1.750000 1.287570 56 6 0 5.902434 -1.750000 3.375914 57 1 0 5.877539 -1.750000 -0.464721 58 1 0 5.861949 -1.750000 4.457635 59 6 0 8.417267 -1.750000 0.563133 60 6 0 10.875754 -1.750000 -0.840231 61 6 0 9.638531 -1.750000 1.277828 62 6 0 8.458523 -1.750000 -0.854438 63 6 0 9.646052 -1.750000 -1.558416 64 6 0 10.849856 -1.750000 0.541037 65 1 0 7.533331 -1.750000 -1.412182 66 1 0 11.792917 -1.750000 1.067863 67 6 0 8.408013 -1.750000 3.446231 68 6 0 10.856881 -1.750000 4.865939 69 6 0 8.439587 -1.750000 4.863997 70 6 0 9.633969 -1.750000 2.739702 71 6 0 10.840415 -1.750000 3.484508 72 6 0 9.622301 -1.750000 5.576081 73 1 0 7.510940 -1.750000 5.415872 74 1 0 11.787068 -1.750000 2.964070 75 8 0 11.998597 -1.750000 -1.608074 76 8 0 9.761372 -1.750000 -2.914495 77 6 0 8.571524 -1.750000 -3.699815 78 1 0 7.968494 -0.861188 -3.463404 79 1 0 7.968494 -2.638812 -3.463404 80 6 0 8.989861 -1.750000 -5.160036 81 1 0 9.588244 -2.637287 -5.388716 82 1 0 9.588244 -0.862713 -5.388716 83 1 0 8.104831 -1.750000 -5.805564 84 6 0 13.268649 -1.750000 -0.960950 85 1 0 13.360112 -2.638860 -0.319635 86 1 0 13.360112 -0.861140 -0.319635 87 6 0 14.333119 -1.750000 -2.044410 88 1 0 15.330846 -1.750000 -1.592147 89 1 0 14.237433 -0.862743 -2.677817 90 1 0 14.237433 -2.637257 -2.677817 91 8 0 9.729046 -1.750000 6.932243 92 8 0 11.974704 -1.750000 5.641151 93 6 0 8.533519 -1.750000 7.710256 94 1 0 7.932283 -2.638784 7.469795 95 1 0 7.932283 -0.861216 7.469795 96 6 0 13.249577 -1.750000 5.003822 97 1 0 13.346258 -0.861095 4.363317 98 1 0 13.346258 -2.638905 4.363317 99 6 0 14.305398 -1.750000 6.095801 100 1 0 15.306747 -1.750000 5.651607 101 1 0 14.204476 -2.637236 6.728395 102 1 0 14.204476 -0.862764 6.728395 103 6 0 8.942080 -1.750000 9.173110 104 1 0 9.538784 -2.637362 9.405960 105 1 0 8.052417 -1.750000 9.812119 106 1 0 9.538784 -0.862638 9.405960 107 8 0 -9.731254 -1.750000 -2.932243 108 8 0 -11.976912 -1.750000 -1.641150 109 8 0 -9.763580 -1.750000 6.914495 110 8 0 -12.000804 -1.750000 5.608075 111 6 0 -13.270857 -1.750000 4.960950 112 1 0 -13.362320 -2.638860 4.319635 113 1 0 -13.362320 -0.861140 4.319635 114 6 0 -8.573731 -1.750000 7.699815 115 1 0 -7.970701 -2.638812 7.463404 116 1 0 -7.970701 -0.861188 7.463404 117 6 0 -14.335327 -1.750000 6.044410 118 1 0 -14.239640 -2.637257 6.677817 119 1 0 -15.333054 -1.750000 5.592147 120 1 0 -14.239640 -0.862743 6.677817 121 6 0 -8.992069 -1.750000 9.160036 122 1 0 -8.107039 -1.750000 9.805564 123 1 0 -9.590452 -2.637287 9.388716 124 1 0 -9.590452 -0.862713 9.388716 125 6 0 -13.251785 -1.750000 -1.003822 126 1 0 -13.348466 -0.861095 -0.363316 127 1 0 -13.348466 -2.638905 -0.363316 128 6 0 -14.307606 -1.750000 -2.095800 129 1 0 -14.206683 -0.862764 -2.728395 130 1 0 -15.308954 -1.750000 -1.651607 131 1 0 -14.206683 -2.637236 -2.728395 132 6 0 -8.535727 -1.750000 -3.710256 133 1 0 -7.934491 -2.638784 -3.469795 134 1 0 -7.934491 -0.861216 -3.469795 135 6 0 -8.944288 -1.750000 -5.173110 136 1 0 -8.054625 -1.750000 -5.812119 137 1 0 -9.540992 -0.862638 -5.405960 138 1 0 -9.540992 -2.637362 -5.405960 139 8 0 -0.118492 -1.750000 -4.301507 140 8 0 0.116284 -1.750000 8.301507 141 6 0 -1.070776 -1.750000 9.093780 142 1 0 -1.674697 -2.638742 8.860877 143 1 0 -1.674697 -0.861258 8.860877 144 6 0 -0.645848 -1.750000 10.551979 145 1 0 -0.046920 -2.637564 10.778670 146 1 0 -1.527886 -1.750000 11.201459 147 1 0 -0.046920 -0.862436 10.778670 148 6 0 1.068568 -1.750000 -5.093780 149 1 0 1.672489 -0.861258 -4.860877 150 1 0 1.672489 -2.638742 -4.860877 151 6 0 0.643640 -1.750000 -6.551979 152 1 0 1.525678 -1.750000 -7.201459 153 1 0 0.044712 -0.862436 -6.778670 154 1 0 0.044712 -2.637564 -6.778670 155 6 0 0.005502 1.750000 -4.140381 156 6 0 -1.217634 1.750000 -4.835913 157 6 0 -1.212854 1.750000 -6.238706 158 6 0 -0.001098 1.750000 -6.941665 159 6 0 1.214302 1.750000 -6.252764 160 6 0 1.218406 1.750000 -4.840662 161 6 0 2.448378 1.750000 -4.120620 162 1 0 -5.861949 1.750000 -4.457635 163 6 0 -5.902434 1.750000 -3.375914 164 6 0 -5.910807 1.750000 -0.617308 165 6 0 -7.144912 1.750000 -2.713356 166 6 0 -4.679230 1.750000 -2.708299 167 6 0 -4.683400 1.750000 -1.277445 168 6 0 -7.149237 1.750000 -1.287570 169 1 0 -5.877539 1.750000 0.464721 170 6 0 -8.408013 1.750000 -3.446231 171 6 0 -10.856881 1.750000 -4.865939 172 6 0 -8.439587 1.750000 -4.863997 173 6 0 -9.633969 1.750000 -2.739702 174 6 0 -10.840415 1.750000 -3.484508 175 6 0 -9.622301 1.750000 -5.576081 176 1 0 -7.510940 1.750000 -5.415872 177 1 0 -11.787068 1.750000 -2.964070 178 6 0 -9.638531 1.750000 -1.277828 179 6 0 -9.646052 1.750000 1.558416 180 6 0 -10.849856 1.750000 -0.541037 181 6 0 -8.417267 1.750000 -0.563133 182 6 0 -8.458523 1.750000 0.854438 183 6 0 -10.875754 1.750000 0.840231 184 1 0 -11.792917 1.750000 -1.067863 185 1 0 -7.533331 1.750000 1.412182 186 6 0 -3.466034 1.750000 -3.449183 187 6 0 -2.443255 1.750000 -4.107840 188 6 0 -3.473053 1.750000 -0.532043 189 6 0 -2.446170 1.750000 0.120620 190 6 0 -1.216198 1.750000 0.840662 191 6 0 1.215061 1.750000 2.238706 192 6 0 -1.212094 1.750000 2.252764 193 6 0 -0.003294 1.750000 0.140381 194 6 0 1.219842 1.750000 0.835913 195 6 0 0.003306 1.750000 2.941665 196 1 0 -2.159123 1.750000 2.777153 197 1 0 -0.006737 1.750000 -0.941790 198 1 0 2.144773 1.750000 2.796620 199 1 0 0.008945 1.750000 -3.058210 200 1 0 -2.142565 1.750000 -6.796620 201 1 0 2.161331 1.750000 -6.777153 202 6 0 3.475261 1.750000 -3.467957 203 6 0 2.445463 1.750000 0.107839 204 6 0 3.468242 1.750000 -0.550817 205 6 0 4.685608 1.750000 -2.722555 206 6 0 7.147120 1.750000 -1.286644 207 6 0 4.681438 1.750000 -1.291701 208 6 0 5.913015 1.750000 -3.382692 209 6 0 7.151445 1.750000 -2.712430 210 6 0 5.904642 1.750000 -0.624086 211 1 0 5.879747 1.750000 -4.464721 212 1 0 5.864157 1.750000 0.457634 213 6 0 8.419475 1.750000 -3.436867 214 6 0 10.877962 1.750000 -4.840232 215 6 0 9.640739 1.750000 -2.722172 216 6 0 8.460731 1.750000 -4.854438 217 6 0 9.648260 1.750000 -5.558416 218 6 0 10.852064 1.750000 -3.458963 219 1 0 7.535539 1.750000 -5.412182 220 1 0 11.795125 1.750000 -2.932137 221 6 0 8.410221 1.750000 -0.553769 222 6 0 10.859089 1.750000 0.865938 223 6 0 8.441795 1.750000 0.863997 224 6 0 9.636177 1.750000 -1.260299 225 6 0 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0.363316 253 6 0 14.307606 1.750000 2.095800 254 1 0 15.308954 1.750000 1.651607 255 1 0 14.206683 0.862764 2.728395 256 1 0 14.206683 2.637236 2.728395 257 6 0 8.944288 1.750000 5.173110 258 1 0 9.540992 0.862638 5.405960 259 1 0 8.054625 1.750000 5.812119 260 1 0 9.540992 2.637362 5.405960 261 8 0 -9.729046 1.750000 -6.932243 262 8 0 -11.974704 1.750000 -5.641151 263 8 0 -9.761372 1.750000 2.914495 264 8 0 -11.998597 1.750000 1.608074 265 6 0 -13.268649 1.750000 0.960950 266 1 0 -13.360112 0.861140 0.319635 267 1 0 -13.360112 2.638860 0.319635 268 6 0 -8.571524 1.750000 3.699815 269 1 0 -7.968494 0.861188 3.463404 270 1 0 -7.968494 2.638812 3.463404 271 6 0 -14.333119 1.750000 2.044410 272 1 0 -14.237433 0.862743 2.677817 273 1 0 -15.330846 1.750000 1.592147 274 1 0 -14.237433 2.637257 2.677817 275 6 0 -8.989861 1.750000 5.160036 276 1 0 -8.104831 1.750000 5.805564 277 1 0 -9.588244 0.862713 5.388716 278 1 0 -9.588244 2.637287 5.388716 279 6 0 -13.249577 1.750000 -5.003822 280 1 0 -13.346258 2.638905 -4.363317 281 1 0 -13.346258 0.861095 -4.363317 282 6 0 -14.305398 1.750000 -6.095801 283 1 0 -14.204476 2.637236 -6.728395 284 1 0 -15.306747 1.750000 -5.651607 285 1 0 -14.204476 0.862764 -6.728395 286 6 0 -8.533519 1.750000 -7.710256 287 1 0 -7.932283 0.861216 -7.469795 288 1 0 -7.932283 2.638784 -7.469795 289 6 0 -8.942080 1.750000 -9.173110 290 1 0 -8.052417 1.750000 -9.812119 291 1 0 -9.538784 2.637362 -9.405960 292 1 0 -9.538784 0.862638 -9.405960 293 8 0 -0.116284 1.750000 -8.301507 294 8 0 0.118492 1.750000 4.301507 295 6 0 -1.068568 1.750000 5.093780 296 1 0 -1.672489 0.861258 4.860877 297 1 0 -1.672489 2.638742 4.860877 298 6 0 -0.643640 1.750000 6.551979 299 1 0 -0.044712 0.862436 6.778670 300 1 0 -1.525678 1.750000 7.201459 301 1 0 -0.044712 2.637564 6.778670 302 6 0 1.070776 1.750000 -9.093780 303 1 0 1.674697 2.638742 -8.860877 304 1 0 1.674697 0.861258 -8.860877 305 6 0 0.645848 1.750000 -10.551979 306 1 0 1.527886 1.750000 -11.201459 307 1 0 0.046920 2.637564 -10.778670 308 1 0 0.046920 0.862436 -10.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 short axis 45 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003156 -1.750000 0.109619 2 6 0 -1.219980 -1.750000 -0.585913 3 6 0 -1.215199 -1.750000 -1.988706 4 6 0 -0.003444 -1.750000 -2.691665 5 6 0 1.211956 -1.750000 -2.002764 6 6 0 1.216060 -1.750000 -0.590662 7 6 0 2.446032 -1.750000 0.129380 8 1 0 -5.864295 -1.750000 -0.207635 9 6 0 -5.904780 -1.750000 0.874086 10 6 0 -5.913153 -1.750000 3.632692 11 6 0 -7.147258 -1.750000 1.536644 12 6 0 -4.681576 -1.750000 1.541701 13 6 0 -4.685746 -1.750000 2.972555 14 6 0 -7.151583 -1.750000 2.962430 15 1 0 -5.879885 -1.750000 4.714721 16 6 0 -8.410359 -1.750000 0.803769 17 6 0 -10.859227 -1.750000 -0.615939 18 6 0 -8.441933 -1.750000 -0.613997 19 6 0 -9.636315 -1.750000 1.510298 20 6 0 -10.842760 -1.750000 0.765492 21 6 0 -9.624647 -1.750000 -1.326081 22 1 0 -7.513285 -1.750000 -1.165872 23 1 0 -11.789414 -1.750000 1.285930 24 6 0 -9.640877 -1.750000 2.972172 25 6 0 -9.648398 -1.750000 5.808416 26 6 0 -10.852202 -1.750000 3.708963 27 6 0 -8.419613 -1.750000 3.686867 28 6 0 -8.460869 -1.750000 5.104438 29 6 0 -10.878100 -1.750000 5.090231 30 1 0 -11.795263 -1.750000 3.182137 31 1 0 -7.535677 -1.750000 5.662182 32 6 0 -3.468380 -1.750000 0.800817 33 6 0 -2.445601 -1.750000 0.142160 34 6 0 -3.475399 -1.750000 3.717957 35 6 0 -2.448516 -1.750000 4.370620 36 6 0 -1.218544 -1.750000 5.090662 37 6 0 1.212716 -1.750000 6.488706 38 6 0 -1.214440 -1.750000 6.502764 39 6 0 -0.005640 -1.750000 4.390381 40 6 0 1.217496 -1.750000 5.085913 41 6 0 0.000960 -1.750000 7.191665 42 1 0 -2.161469 -1.750000 7.027153 43 1 0 -0.009083 -1.750000 3.308210 44 1 0 2.142427 -1.750000 7.046620 45 1 0 0.006599 -1.750000 1.191790 46 1 0 -2.144911 -1.750000 -2.546620 47 1 0 2.158985 -1.750000 -2.527153 48 6 0 3.472915 -1.750000 0.782043 49 6 0 2.443117 -1.750000 4.357839 50 6 0 3.465896 -1.750000 3.699183 51 6 0 4.683262 -1.750000 1.527445 52 6 0 7.144774 -1.750000 2.963356 53 6 0 4.679092 -1.750000 2.958299 54 6 0 5.910669 -1.750000 0.867308 55 6 0 7.149099 -1.750000 1.537570 56 6 0 5.902296 -1.750000 3.625914 57 1 0 5.877401 -1.750000 -0.214721 58 1 0 5.861811 -1.750000 4.707634 59 6 0 8.417129 -1.750000 0.813133 60 6 0 10.875616 -1.750000 -0.590232 61 6 0 9.638393 -1.750000 1.527827 62 6 0 8.458385 -1.750000 -0.604438 63 6 0 9.645914 -1.750000 -1.308416 64 6 0 10.849718 -1.750000 0.791037 65 1 0 7.533193 -1.750000 -1.162182 66 1 0 11.792779 -1.750000 1.317863 67 6 0 8.407875 -1.750000 3.696231 68 6 0 10.856743 -1.750000 5.115938 69 6 0 8.439449 -1.750000 5.113997 70 6 0 9.633831 -1.750000 2.989701 71 6 0 10.840277 -1.750000 3.734508 72 6 0 9.622163 -1.750000 5.826081 73 1 0 7.510802 -1.750000 5.665872 74 1 0 11.786930 -1.750000 3.214070 75 8 0 11.998459 -1.750000 -1.358075 76 8 0 9.761234 -1.750000 -2.664495 77 6 0 8.571386 -1.750000 -3.449815 78 1 0 7.968356 -0.861188 -3.213404 79 1 0 7.968356 -2.638812 -3.213404 80 6 0 8.989724 -1.750000 -4.910036 81 1 0 9.588106 -2.637287 -5.138716 82 1 0 9.588106 -0.862713 -5.138716 83 1 0 8.104693 -1.750000 -5.555564 84 6 0 13.268511 -1.750000 -0.710950 85 1 0 13.359974 -2.638860 -0.069635 86 1 0 13.359974 -0.861140 -0.069635 87 6 0 14.332981 -1.750000 -1.794410 88 1 0 15.330708 -1.750000 -1.342147 89 1 0 14.237295 -0.862743 -2.427817 90 1 0 14.237295 -2.637257 -2.427817 91 8 0 9.728908 -1.750000 7.182243 92 8 0 11.974566 -1.750000 5.891150 93 6 0 8.533381 -1.750000 7.960256 94 1 0 7.932145 -2.638784 7.719795 95 1 0 7.932145 -0.861216 7.719795 96 6 0 13.249439 -1.750000 5.253822 97 1 0 13.346120 -0.861095 4.613316 98 1 0 13.346120 -2.638905 4.613316 99 6 0 14.305260 -1.750000 6.345800 100 1 0 15.306609 -1.750000 5.901607 101 1 0 14.204338 -2.637236 6.978395 102 1 0 14.204338 -0.862764 6.978395 103 6 0 8.941942 -1.750000 9.423110 104 1 0 9.538646 -2.637362 9.655960 105 1 0 8.052279 -1.750000 10.062119 106 1 0 9.538646 -0.862638 9.655960 107 8 0 -9.731392 -1.750000 -2.682243 108 8 0 -11.977050 -1.750000 -1.391151 109 8 0 -9.763718 -1.750000 7.164495 110 8 0 -12.000942 -1.750000 5.858074 111 6 0 -13.270995 -1.750000 5.210950 112 1 0 -13.362458 -2.638860 4.569635 113 1 0 -13.362458 -0.861140 4.569635 114 6 0 -8.573869 -1.750000 7.949815 115 1 0 -7.970839 -2.638812 7.713404 116 1 0 -7.970839 -0.861188 7.713404 117 6 0 -14.335465 -1.750000 6.294409 118 1 0 -14.239778 -2.637257 6.927817 119 1 0 -15.333192 -1.750000 5.842147 120 1 0 -14.239778 -0.862743 6.927817 121 6 0 -8.992207 -1.750000 9.410035 122 1 0 -8.107177 -1.750000 10.055564 123 1 0 -9.590590 -2.637287 9.638716 124 1 0 -9.590590 -0.862713 9.638716 125 6 0 -13.251923 -1.750000 -0.753822 126 1 0 -13.348604 -0.861095 -0.113317 127 1 0 -13.348604 -2.638905 -0.113317 128 6 0 -14.307744 -1.750000 -1.845801 129 1 0 -14.206821 -0.862764 -2.478395 130 1 0 -15.309092 -1.750000 -1.401607 131 1 0 -14.206821 -2.637236 -2.478395 132 6 0 -8.535865 -1.750000 -3.460256 133 1 0 -7.934629 -2.638784 -3.219795 134 1 0 -7.934629 -0.861216 -3.219795 135 6 0 -8.944426 -1.750000 -4.923110 136 1 0 -8.054763 -1.750000 -5.562119 137 1 0 -9.541130 -0.862638 -5.155960 138 1 0 -9.541130 -2.637362 -5.155960 139 8 0 -0.118630 -1.750000 -4.051507 140 8 0 0.116146 -1.750000 8.551507 141 6 0 -1.070914 -1.750000 9.343780 142 1 0 -1.674835 -2.638742 9.110877 143 1 0 -1.674835 -0.861258 9.110877 144 6 0 -0.645986 -1.750000 10.801978 145 1 0 -0.047058 -2.637564 11.028670 146 1 0 -1.528024 -1.750000 11.451459 147 1 0 -0.047058 -0.862436 11.028670 148 6 0 1.068430 -1.750000 -4.843780 149 1 0 1.672351 -0.861258 -4.610877 150 1 0 1.672351 -2.638742 -4.610877 151 6 0 0.643502 -1.750000 -6.301979 152 1 0 1.525540 -1.750000 -6.951459 153 1 0 0.044574 -0.862436 -6.528670 154 1 0 0.044574 -2.637564 -6.528670 155 6 0 0.005640 1.750000 -4.390381 156 6 0 -1.217496 1.750000 -5.085913 157 6 0 -1.212716 1.750000 -6.488706 158 6 0 -0.000960 1.750000 -7.191665 159 6 0 1.214440 1.750000 -6.502764 160 6 0 1.218544 1.750000 -5.090662 161 6 0 2.448516 1.750000 -4.370620 162 1 0 -5.861811 1.750000 -4.707634 163 6 0 -5.902296 1.750000 -3.625914 164 6 0 -5.910669 1.750000 -0.867308 165 6 0 -7.144774 1.750000 -2.963356 166 6 0 -4.679092 1.750000 -2.958299 167 6 0 -4.683262 1.750000 -1.527445 168 6 0 -7.149099 1.750000 -1.537570 169 1 0 -5.877401 1.750000 0.214721 170 6 0 -8.407875 1.750000 -3.696231 171 6 0 -10.856743 1.750000 -5.115938 172 6 0 -8.439449 1.750000 -5.113997 173 6 0 -9.633831 1.750000 -2.989701 174 6 0 -10.840277 1.750000 -3.734508 175 6 0 -9.622163 1.750000 -5.826081 176 1 0 -7.510802 1.750000 -5.665872 177 1 0 -11.786930 1.750000 -3.214070 178 6 0 -9.638393 1.750000 -1.527827 179 6 0 -9.645914 1.750000 1.308416 180 6 0 -10.849718 1.750000 -0.791037 181 6 0 -8.417129 1.750000 -0.813133 182 6 0 -8.458385 1.750000 0.604438 183 6 0 -10.875616 1.750000 0.590232 184 1 0 -11.792779 1.750000 -1.317863 185 1 0 -7.533193 1.750000 1.162182 186 6 0 -3.465896 1.750000 -3.699183 187 6 0 -2.443117 1.750000 -4.357839 188 6 0 -3.472915 1.750000 -0.782043 189 6 0 -2.446032 1.750000 -0.129380 190 6 0 -1.216060 1.750000 0.590662 191 6 0 1.215199 1.750000 1.988706 192 6 0 -1.211956 1.750000 2.002764 193 6 0 -0.003156 1.750000 -0.109619 194 6 0 1.219980 1.750000 0.585913 195 6 0 0.003444 1.750000 2.691665 196 1 0 -2.158985 1.750000 2.527153 197 1 0 -0.006599 1.750000 -1.191790 198 1 0 2.144911 1.750000 2.546620 199 1 0 0.009083 1.750000 -3.308210 200 1 0 -2.142427 1.750000 -7.046620 201 1 0 2.161469 1.750000 -7.027153 202 6 0 3.475399 1.750000 -3.717957 203 6 0 2.445601 1.750000 -0.142160 204 6 0 3.468380 1.750000 -0.800817 205 6 0 4.685746 1.750000 -2.972555 206 6 0 7.147258 1.750000 -1.536644 207 6 0 4.681576 1.750000 -1.541701 208 6 0 5.913153 1.750000 -3.632692 209 6 0 7.151583 1.750000 -2.962430 210 6 0 5.904780 1.750000 -0.874086 211 1 0 5.879885 1.750000 -4.714721 212 1 0 5.864295 1.750000 0.207635 213 6 0 8.419613 1.750000 -3.686867 214 6 0 10.878100 1.750000 -5.090231 215 6 0 9.640877 1.750000 -2.972172 216 6 0 8.460869 1.750000 -5.104438 217 6 0 9.648398 1.750000 -5.808416 218 6 0 10.852202 1.750000 -3.708963 219 1 0 7.535677 1.750000 -5.662182 220 1 0 11.795263 1.750000 -3.182137 221 6 0 8.410359 1.750000 -0.803769 222 6 0 10.859227 1.750000 0.615939 223 6 0 8.441933 1.750000 0.613997 224 6 0 9.636315 1.750000 -1.510298 225 6 0 10.842760 1.750000 -0.765492 226 6 0 9.624647 1.750000 1.326081 227 1 0 7.513285 1.750000 1.165872 228 1 0 11.789414 1.750000 -1.285930 229 8 0 12.000942 1.750000 -5.858074 230 8 0 9.763718 1.750000 -7.164495 231 6 0 8.573869 1.750000 -7.949815 232 1 0 7.970839 2.638812 -7.713404 233 1 0 7.970839 0.861188 -7.713404 234 6 0 8.992207 1.750000 -9.410035 235 1 0 9.590590 0.862713 -9.638716 236 1 0 9.590590 2.637287 -9.638716 237 1 0 8.107177 1.750000 -10.055564 238 6 0 13.270995 1.750000 -5.210950 239 1 0 13.362458 0.861140 -4.569635 240 1 0 13.362458 2.638860 -4.569635 241 6 0 14.335465 1.750000 -6.294409 242 1 0 15.333192 1.750000 -5.842147 243 1 0 14.239778 2.637257 -6.927817 244 1 0 14.239778 0.862743 -6.927817 245 8 0 9.731392 1.750000 2.682243 246 8 0 11.977050 1.750000 1.391151 247 6 0 8.535865 1.750000 3.460256 248 1 0 7.934629 0.861216 3.219795 249 1 0 7.934629 2.638784 3.219795 250 6 0 13.251923 1.750000 0.753822 251 1 0 13.348604 2.638905 0.113317 252 1 0 13.348604 0.861095 0.113317 253 6 0 14.307744 1.750000 1.845801 254 1 0 15.309092 1.750000 1.401607 255 1 0 14.206821 0.862764 2.478395 256 1 0 14.206821 2.637236 2.478395 257 6 0 8.944426 1.750000 4.923110 258 1 0 9.541130 0.862638 5.155960 259 1 0 8.054763 1.750000 5.562119 260 1 0 9.541130 2.637362 5.155960 261 8 0 -9.728908 1.750000 -7.182243 262 8 0 -11.974566 1.750000 -5.891150 263 8 0 -9.761234 1.750000 2.664495 264 8 0 -11.998459 1.750000 1.358075 265 6 0 -13.268511 1.750000 0.710950 266 1 0 -13.359974 0.861140 0.069635 267 1 0 -13.359974 2.638860 0.069635 268 6 0 -8.571386 1.750000 3.449815 269 1 0 -7.968356 0.861188 3.213404 270 1 0 -7.968356 2.638812 3.213404 271 6 0 -14.332981 1.750000 1.794410 272 1 0 -14.237295 0.862743 2.427817 273 1 0 -15.330708 1.750000 1.342147 274 1 0 -14.237295 2.637257 2.427817 275 6 0 -8.989724 1.750000 4.910036 276 1 0 -8.104693 1.750000 5.555564 277 1 0 -9.588106 0.862713 5.138716 278 1 0 -9.588106 2.637287 5.138716 279 6 0 -13.249439 1.750000 -5.253822 280 1 0 -13.346120 2.638905 -4.613316 281 1 0 -13.346120 0.861095 -4.613316 282 6 0 -14.305260 1.750000 -6.345800 283 1 0 -14.204338 2.637236 -6.978395 284 1 0 -15.306609 1.750000 -5.901607 285 1 0 -14.204338 0.862764 -6.978395 286 6 0 -8.533381 1.750000 -7.960256 287 1 0 -7.932145 0.861216 -7.719795 288 1 0 -7.932145 2.638784 -7.719795 289 6 0 -8.941942 1.750000 -9.423110 290 1 0 -8.052279 1.750000 -10.062119 291 1 0 -9.538646 2.637362 -9.655960 292 1 0 -9.538646 0.862638 -9.655960 293 8 0 -0.116146 1.750000 -8.551507 294 8 0 0.118630 1.750000 4.051507 295 6 0 -1.068430 1.750000 4.843780 296 1 0 -1.672351 0.861258 4.610877 297 1 0 -1.672351 2.638742 4.610877 298 6 0 -0.643502 1.750000 6.301979 299 1 0 -0.044574 0.862436 6.528670 300 1 0 -1.525540 1.750000 6.951459 301 1 0 -0.044574 2.637564 6.528670 302 6 0 1.070914 1.750000 -9.343780 303 1 0 1.674835 2.638742 -9.110877 304 1 0 1.674835 0.861258 -9.110877 305 6 0 0.645986 1.750000 -10.801978 306 1 0 1.528024 1.750000 -11.451459 307 1 0 0.047058 2.637564 -11.028670 308 1 0 0.047058 0.862436 -11.028670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 short axis 50 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003018 -1.750000 0.359619 2 6 0 -1.220118 -1.750000 -0.335913 3 6 0 -1.215337 -1.750000 -1.738706 4 6 0 -0.003582 -1.750000 -2.441665 5 6 0 1.211818 -1.750000 -1.752764 6 6 0 1.215922 -1.750000 -0.340662 7 6 0 2.445894 -1.750000 0.379380 8 1 0 -5.864433 -1.750000 0.042366 9 6 0 -5.904918 -1.750000 1.124086 10 6 0 -5.913291 -1.750000 3.882692 11 6 0 -7.147396 -1.750000 1.786644 12 6 0 -4.681714 -1.750000 1.791701 13 6 0 -4.685884 -1.750000 3.222555 14 6 0 -7.151721 -1.750000 3.212430 15 1 0 -5.880023 -1.750000 4.964721 16 6 0 -8.410497 -1.750000 1.053769 17 6 0 -10.859365 -1.750000 -0.365938 18 6 0 -8.442071 -1.750000 -0.363996 19 6 0 -9.636453 -1.750000 1.760299 20 6 0 -10.842898 -1.750000 1.015492 21 6 0 -9.624785 -1.750000 -1.076081 22 1 0 -7.513423 -1.750000 -0.915872 23 1 0 -11.789552 -1.750000 1.535930 24 6 0 -9.641015 -1.750000 3.222173 25 6 0 -9.648536 -1.750000 6.058416 26 6 0 -10.852340 -1.750000 3.958963 27 6 0 -8.419751 -1.750000 3.936867 28 6 0 -8.461007 -1.750000 5.354438 29 6 0 -10.878238 -1.750000 5.340232 30 1 0 -11.795401 -1.750000 3.432137 31 1 0 -7.535815 -1.750000 5.912182 32 6 0 -3.468518 -1.750000 1.050817 33 6 0 -2.445739 -1.750000 0.392161 34 6 0 -3.475537 -1.750000 3.967957 35 6 0 -2.448654 -1.750000 4.620620 36 6 0 -1.218682 -1.750000 5.340662 37 6 0 1.212578 -1.750000 6.738706 38 6 0 -1.214578 -1.750000 6.752764 39 6 0 -0.005778 -1.750000 4.640381 40 6 0 1.217358 -1.750000 5.335913 41 6 0 0.000823 -1.750000 7.441665 42 1 0 -2.161607 -1.750000 7.277153 43 1 0 -0.009221 -1.750000 3.558210 44 1 0 2.142289 -1.750000 7.296620 45 1 0 0.006461 -1.750000 1.441790 46 1 0 -2.145049 -1.750000 -2.296620 47 1 0 2.158847 -1.750000 -2.277153 48 6 0 3.472777 -1.750000 1.032043 49 6 0 2.442979 -1.750000 4.607840 50 6 0 3.465758 -1.750000 3.949183 51 6 0 4.683124 -1.750000 1.777445 52 6 0 7.144636 -1.750000 3.213356 53 6 0 4.678954 -1.750000 3.208299 54 6 0 5.910531 -1.750000 1.117308 55 6 0 7.148961 -1.750000 1.787570 56 6 0 5.902158 -1.750000 3.875914 57 1 0 5.877263 -1.750000 0.035279 58 1 0 5.861673 -1.750000 4.957635 59 6 0 8.416991 -1.750000 1.063133 60 6 0 10.875478 -1.750000 -0.340231 61 6 0 9.638255 -1.750000 1.777828 62 6 0 8.458247 -1.750000 -0.354438 63 6 0 9.645776 -1.750000 -1.058415 64 6 0 10.849580 -1.750000 1.041037 65 1 0 7.533055 -1.750000 -0.912182 66 1 0 11.792641 -1.750000 1.567863 67 6 0 8.407737 -1.750000 3.946231 68 6 0 10.856605 -1.750000 5.365939 69 6 0 8.439311 -1.750000 5.363997 70 6 0 9.633693 -1.750000 3.239702 71 6 0 10.840139 -1.750000 3.984508 72 6 0 9.622025 -1.750000 6.076081 73 1 0 7.510664 -1.750000 5.915872 74 1 0 11.786792 -1.750000 3.464070 75 8 0 11.998321 -1.750000 -1.108074 76 8 0 9.761096 -1.750000 -2.414495 77 6 0 8.571248 -1.750000 -3.199815 78 1 0 7.968218 -0.861188 -2.963404 79 1 0 7.968218 -2.638812 -2.963404 80 6 0 8.989586 -1.750000 -4.660035 81 1 0 9.587968 -2.637287 -4.888716 82 1 0 9.587968 -0.862713 -4.888716 83 1 0 8.104555 -1.750000 -5.305564 84 6 0 13.268373 -1.750000 -0.460950 85 1 0 13.359836 -2.638860 0.180365 86 1 0 13.359836 -0.861139 0.180365 87 6 0 14.332843 -1.750000 -1.544409 88 1 0 15.330570 -1.750000 -1.092147 89 1 0 14.237157 -0.862743 -2.177817 90 1 0 14.237157 -2.637256 -2.177817 91 8 0 9.728770 -1.750000 7.432243 92 8 0 11.974428 -1.750000 6.141151 93 6 0 8.533243 -1.750000 8.210256 94 1 0 7.932007 -2.638784 7.969795 95 1 0 7.932007 -0.861216 7.969795 96 6 0 13.249301 -1.750000 5.503822 97 1 0 13.345982 -0.861095 4.863317 98 1 0 13.345982 -2.638905 4.863317 99 6 0 14.305122 -1.750000 6.595801 100 1 0 15.306471 -1.750000 6.151607 101 1 0 14.204200 -2.637236 7.228395 102 1 0 14.204200 -0.862764 7.228395 103 6 0 8.941804 -1.750000 9.673110 104 1 0 9.538508 -2.637362 9.905960 105 1 0 8.052141 -1.750000 10.312119 106 1 0 9.538508 -0.862638 9.905960 107 8 0 -9.731530 -1.750000 -2.432243 108 8 0 -11.977188 -1.750000 -1.141150 109 8 0 -9.763856 -1.750000 7.414495 110 8 0 -12.001080 -1.750000 6.108075 111 6 0 -13.271133 -1.750000 5.460950 112 1 0 -13.362595 -2.638860 4.819635 113 1 0 -13.362595 -0.861139 4.819635 114 6 0 -8.574007 -1.750000 8.199815 115 1 0 -7.970977 -2.638812 7.963404 116 1 0 -7.970977 -0.861188 7.963404 117 6 0 -14.335603 -1.750000 6.544410 118 1 0 -14.239916 -2.637256 7.177817 119 1 0 -15.333330 -1.750000 6.092148 120 1 0 -14.239916 -0.862743 7.177817 121 6 0 -8.992345 -1.750000 9.660036 122 1 0 -8.107315 -1.750000 10.305564 123 1 0 -9.590728 -2.637287 9.888716 124 1 0 -9.590728 -0.862713 9.888716 125 6 0 -13.252061 -1.750000 -0.503822 126 1 0 -13.348742 -0.861095 0.136684 127 1 0 -13.348742 -2.638905 0.136684 128 6 0 -14.307882 -1.750000 -1.595800 129 1 0 -14.206959 -0.862764 -2.228395 130 1 0 -15.309230 -1.750000 -1.151607 131 1 0 -14.206959 -2.637236 -2.228395 132 6 0 -8.536003 -1.750000 -3.210256 133 1 0 -7.934767 -2.638784 -2.969795 134 1 0 -7.934767 -0.861216 -2.969795 135 6 0 -8.944564 -1.750000 -4.673109 136 1 0 -8.054901 -1.750000 -5.312119 137 1 0 -9.541268 -0.862638 -4.905960 138 1 0 -9.541268 -2.637362 -4.905960 139 8 0 -0.118768 -1.750000 -3.801507 140 8 0 0.116008 -1.750000 8.801507 141 6 0 -1.071052 -1.750000 9.593780 142 1 0 -1.674973 -2.638742 9.360877 143 1 0 -1.674973 -0.861258 9.360877 144 6 0 -0.646124 -1.750000 11.051979 145 1 0 -0.047196 -2.637564 11.278670 146 1 0 -1.528162 -1.750000 11.701459 147 1 0 -0.047196 -0.862436 11.278670 148 6 0 1.068292 -1.750000 -4.593780 149 1 0 1.672213 -0.861258 -4.360877 150 1 0 1.672213 -2.638742 -4.360877 151 6 0 0.643364 -1.750000 -6.051978 152 1 0 1.525402 -1.750000 -6.701459 153 1 0 0.044436 -0.862436 -6.278670 154 1 0 0.044436 -2.637564 -6.278670 155 6 0 0.005778 1.750000 -4.640381 156 6 0 -1.217358 1.750000 -5.335913 157 6 0 -1.212578 1.750000 -6.738706 158 6 0 -0.000823 1.750000 -7.441665 159 6 0 1.214578 1.750000 -6.752764 160 6 0 1.218682 1.750000 -5.340662 161 6 0 2.448654 1.750000 -4.620620 162 1 0 -5.861673 1.750000 -4.957635 163 6 0 -5.902158 1.750000 -3.875914 164 6 0 -5.910531 1.750000 -1.117308 165 6 0 -7.144636 1.750000 -3.213356 166 6 0 -4.678954 1.750000 -3.208299 167 6 0 -4.683124 1.750000 -1.777445 168 6 0 -7.148961 1.750000 -1.787570 169 1 0 -5.877263 1.750000 -0.035279 170 6 0 -8.407737 1.750000 -3.946231 171 6 0 -10.856605 1.750000 -5.365939 172 6 0 -8.439311 1.750000 -5.363997 173 6 0 -9.633693 1.750000 -3.239702 174 6 0 -10.840139 1.750000 -3.984508 175 6 0 -9.622025 1.750000 -6.076081 176 1 0 -7.510664 1.750000 -5.915872 177 1 0 -11.786792 1.750000 -3.464070 178 6 0 -9.638255 1.750000 -1.777828 179 6 0 -9.645776 1.750000 1.058415 180 6 0 -10.849580 1.750000 -1.041037 181 6 0 -8.416991 1.750000 -1.063133 182 6 0 -8.458247 1.750000 0.354438 183 6 0 -10.875478 1.750000 0.340231 184 1 0 -11.792641 1.750000 -1.567863 185 1 0 -7.533055 1.750000 0.912182 186 6 0 -3.465758 1.750000 -3.949183 187 6 0 -2.442979 1.750000 -4.607840 188 6 0 -3.472777 1.750000 -1.032043 189 6 0 -2.445894 1.750000 -0.379380 190 6 0 -1.215922 1.750000 0.340662 191 6 0 1.215337 1.750000 1.738706 192 6 0 -1.211818 1.750000 1.752764 193 6 0 -0.003018 1.750000 -0.359619 194 6 0 1.220118 1.750000 0.335913 195 6 0 0.003582 1.750000 2.441665 196 1 0 -2.158847 1.750000 2.277153 197 1 0 -0.006461 1.750000 -1.441790 198 1 0 2.145049 1.750000 2.296620 199 1 0 0.009221 1.750000 -3.558210 200 1 0 -2.142289 1.750000 -7.296620 201 1 0 2.161607 1.750000 -7.277153 202 6 0 3.475537 1.750000 -3.967957 203 6 0 2.445739 1.750000 -0.392161 204 6 0 3.468518 1.750000 -1.050817 205 6 0 4.685884 1.750000 -3.222555 206 6 0 7.147396 1.750000 -1.786644 207 6 0 4.681714 1.750000 -1.791701 208 6 0 5.913291 1.750000 -3.882692 209 6 0 7.151721 1.750000 -3.212430 210 6 0 5.904918 1.750000 -1.124086 211 1 0 5.880023 1.750000 -4.964721 212 1 0 5.864433 1.750000 -0.042366 213 6 0 8.419751 1.750000 -3.936867 214 6 0 10.878238 1.750000 -5.340232 215 6 0 9.641015 1.750000 -3.222173 216 6 0 8.461007 1.750000 -5.354438 217 6 0 9.648536 1.750000 -6.058416 218 6 0 10.852340 1.750000 -3.958963 219 1 0 7.535815 1.750000 -5.912182 220 1 0 11.795401 1.750000 -3.432137 221 6 0 8.410497 1.750000 -1.053769 222 6 0 10.859365 1.750000 0.365938 223 6 0 8.442071 1.750000 0.363996 224 6 0 9.636453 1.750000 -1.760299 225 6 0 10.842898 1.750000 -1.015492 226 6 0 9.624785 1.750000 1.076081 227 1 0 7.513423 1.750000 0.915872 228 1 0 11.789552 1.750000 -1.535930 229 8 0 12.001080 1.750000 -6.108075 230 8 0 9.763856 1.750000 -7.414495 231 6 0 8.574007 1.750000 -8.199815 232 1 0 7.970977 2.638812 -7.963404 233 1 0 7.970977 0.861188 -7.963404 234 6 0 8.992345 1.750000 -9.660036 235 1 0 9.590728 0.862713 -9.888716 236 1 0 9.590728 2.637287 -9.888716 237 1 0 8.107315 1.750000 -10.305564 238 6 0 13.271133 1.750000 -5.460950 239 1 0 13.362595 0.861139 -4.819635 240 1 0 13.362595 2.638860 -4.819635 241 6 0 14.335603 1.750000 -6.544410 242 1 0 15.333330 1.750000 -6.092148 243 1 0 14.239916 2.637256 -7.177817 244 1 0 14.239916 0.862743 -7.177817 245 8 0 9.731530 1.750000 2.432243 246 8 0 11.977188 1.750000 1.141150 247 6 0 8.536003 1.750000 3.210256 248 1 0 7.934767 0.861216 2.969795 249 1 0 7.934767 2.638784 2.969795 250 6 0 13.252061 1.750000 0.503822 251 1 0 13.348742 2.638905 -0.136684 252 1 0 13.348742 0.861095 -0.136684 253 6 0 14.307882 1.750000 1.595800 254 1 0 15.309230 1.750000 1.151607 255 1 0 14.206959 0.862764 2.228395 256 1 0 14.206959 2.637236 2.228395 257 6 0 8.944564 1.750000 4.673109 258 1 0 9.541268 0.862638 4.905960 259 1 0 8.054901 1.750000 5.312119 260 1 0 9.541268 2.637362 4.905960 261 8 0 -9.728770 1.750000 -7.432243 262 8 0 -11.974428 1.750000 -6.141151 263 8 0 -9.761096 1.750000 2.414495 264 8 0 -11.998321 1.750000 1.108074 265 6 0 -13.268373 1.750000 0.460950 266 1 0 -13.359836 0.861139 -0.180365 267 1 0 -13.359836 2.638860 -0.180365 268 6 0 -8.571248 1.750000 3.199815 269 1 0 -7.968218 0.861188 2.963404 270 1 0 -7.968218 2.638812 2.963404 271 6 0 -14.332843 1.750000 1.544409 272 1 0 -14.237157 0.862743 2.177817 273 1 0 -15.330570 1.750000 1.092147 274 1 0 -14.237157 2.637256 2.177817 275 6 0 -8.989586 1.750000 4.660035 276 1 0 -8.104555 1.750000 5.305564 277 1 0 -9.587968 0.862713 4.888716 278 1 0 -9.587968 2.637287 4.888716 279 6 0 -13.249301 1.750000 -5.503822 280 1 0 -13.345982 2.638905 -4.863317 281 1 0 -13.345982 0.861095 -4.863317 282 6 0 -14.305122 1.750000 -6.595801 283 1 0 -14.204200 2.637236 -7.228395 284 1 0 -15.306471 1.750000 -6.151607 285 1 0 -14.204200 0.862764 -7.228395 286 6 0 -8.533243 1.750000 -8.210256 287 1 0 -7.932007 0.861216 -7.969795 288 1 0 -7.932007 2.638784 -7.969795 289 6 0 -8.941804 1.750000 -9.673110 290 1 0 -8.052141 1.750000 -10.312119 291 1 0 -9.538508 2.637362 -9.905960 292 1 0 -9.538508 0.862638 -9.905960 293 8 0 -0.116008 1.750000 -8.801507 294 8 0 0.118768 1.750000 3.801507 295 6 0 -1.068292 1.750000 4.593780 296 1 0 -1.672213 0.861258 4.360877 297 1 0 -1.672213 2.638742 4.360877 298 6 0 -0.643364 1.750000 6.051978 299 1 0 -0.044436 0.862436 6.278670 300 1 0 -1.525402 1.750000 6.701459 301 1 0 -0.044436 2.637564 6.278670 302 6 0 1.071052 1.750000 -9.593780 303 1 0 1.674973 2.638742 -9.360877 304 1 0 1.674973 0.861258 -9.360877 305 6 0 0.646124 1.750000 -11.051979 306 1 0 1.528162 1.750000 -11.701459 307 1 0 0.047196 2.637564 -11.278670 308 1 0 0.047196 0.862436 -11.278670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 short axis 55 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002880 -1.749999 0.609618 2 6 0 -1.220256 -1.749999 -0.085913 3 6 0 -1.215475 -1.749999 -1.488706 4 6 0 -0.003720 -1.749999 -2.191665 5 6 0 1.211680 -1.749999 -1.502764 6 6 0 1.215784 -1.749999 -0.090662 7 6 0 2.445756 -1.749999 0.629380 8 1 0 -5.864571 -1.749999 0.292365 9 6 0 -5.905056 -1.749999 1.374086 10 6 0 -5.913429 -1.749999 4.132692 11 6 0 -7.147534 -1.749999 2.036644 12 6 0 -4.681852 -1.749999 2.041701 13 6 0 -4.686022 -1.749999 3.472555 14 6 0 -7.151859 -1.749999 3.462430 15 1 0 -5.880161 -1.749999 5.214721 16 6 0 -8.410635 -1.749999 1.303769 17 6 0 -10.859502 -1.749999 -0.115939 18 6 0 -8.442209 -1.749999 -0.113997 19 6 0 -9.636591 -1.749999 2.010298 20 6 0 -10.843036 -1.749999 1.265492 21 6 0 -9.624923 -1.749999 -0.826081 22 1 0 -7.513561 -1.749999 -0.665872 23 1 0 -11.789690 -1.749999 1.785930 24 6 0 -9.641153 -1.749999 3.472172 25 6 0 -9.648674 -1.749999 6.308415 26 6 0 -10.852478 -1.749999 4.208963 27 6 0 -8.419889 -1.749999 4.186867 28 6 0 -8.461145 -1.749999 5.604438 29 6 0 -10.878376 -1.749999 5.590231 30 1 0 -11.795539 -1.749999 3.682137 31 1 0 -7.535953 -1.749999 6.162182 32 6 0 -3.468656 -1.749999 1.300817 33 6 0 -2.445877 -1.749999 0.642160 34 6 0 -3.475675 -1.749999 4.217957 35 6 0 -2.448792 -1.749999 4.870620 36 6 0 -1.218820 -1.749999 5.590662 37 6 0 1.212440 -1.749999 6.988706 38 6 0 -1.214716 -1.749999 7.002764 39 6 0 -0.005916 -1.749999 4.890381 40 6 0 1.217220 -1.749999 5.585913 41 6 0 0.000685 -1.749999 7.691665 42 1 0 -2.161745 -1.749999 7.527153 43 1 0 -0.009359 -1.749999 3.808210 44 1 0 2.142151 -1.749999 7.546620 45 1 0 0.006323 -1.749999 1.691790 46 1 0 -2.145187 -1.749999 -2.046620 47 1 0 2.158709 -1.749999 -2.027154 48 6 0 3.472640 -1.749999 1.282043 49 6 0 2.442841 -1.749999 4.857839 50 6 0 3.465620 -1.749999 4.199183 51 6 0 4.682986 -1.749999 2.027445 52 6 0 7.144498 -1.749999 3.463356 53 6 0 4.678816 -1.749999 3.458299 54 6 0 5.910393 -1.749999 1.367308 55 6 0 7.148823 -1.749999 2.037570 56 6 0 5.902020 -1.749999 4.125914 57 1 0 5.877125 -1.749999 0.285278 58 1 0 5.861535 -1.749999 5.207634 59 6 0 8.416853 -1.749999 1.313133 60 6 0 10.875340 -1.749999 -0.090232 61 6 0 9.638117 -1.749999 2.027827 62 6 0 8.458109 -1.749999 -0.104438 63 6 0 9.645638 -1.749999 -0.808416 64 6 0 10.849442 -1.749999 1.291036 65 1 0 7.532917 -1.749999 -0.662182 66 1 0 11.792503 -1.749999 1.817862 67 6 0 8.407599 -1.749999 4.196230 68 6 0 10.856467 -1.749999 5.615938 69 6 0 8.439173 -1.749999 5.613996 70 6 0 9.633555 -1.749999 3.489701 71 6 0 10.840001 -1.749999 4.234508 72 6 0 9.621887 -1.749999 6.326080 73 1 0 7.510526 -1.749999 6.165872 74 1 0 11.786654 -1.749999 3.714070 75 8 0 11.998183 -1.749999 -0.858075 76 8 0 9.760958 -1.749999 -2.164495 77 6 0 8.571110 -1.749999 -2.949815 78 1 0 7.968080 -0.861187 -2.713404 79 1 0 7.968080 -2.638811 -2.713404 80 6 0 8.989448 -1.749999 -4.410036 81 1 0 9.587830 -2.637286 -4.638716 82 1 0 9.587830 -0.862712 -4.638716 83 1 0 8.104417 -1.749999 -5.055564 84 6 0 13.268235 -1.749999 -0.210950 85 1 0 13.359698 -2.638859 0.430365 86 1 0 13.359698 -0.861139 0.430365 87 6 0 14.332705 -1.749999 -1.294410 88 1 0 15.330432 -1.749999 -0.842148 89 1 0 14.237019 -0.862742 -1.927817 90 1 0 14.237019 -2.637256 -1.927817 91 8 0 9.728632 -1.749999 7.682243 92 8 0 11.974290 -1.749999 6.391150 93 6 0 8.533105 -1.749999 8.460256 94 1 0 7.931869 -2.638783 8.219795 95 1 0 7.931869 -0.861215 8.219795 96 6 0 13.249163 -1.749999 5.753822 97 1 0 13.345844 -0.861094 5.113316 98 1 0 13.345844 -2.638904 5.113316 99 6 0 14.304984 -1.749999 6.845800 100 1 0 15.306333 -1.749999 6.401606 101 1 0 14.204062 -2.637235 7.478394 102 1 0 14.204062 -0.862763 7.478394 103 6 0 8.941666 -1.749999 9.923109 104 1 0 9.538370 -2.637361 10.155959 105 1 0 8.052003 -1.749999 10.562119 106 1 0 9.538370 -0.862637 10.155959 107 8 0 -9.731668 -1.749999 -2.182243 108 8 0 -11.977326 -1.749999 -0.891151 109 8 0 -9.763994 -1.749999 7.664495 110 8 0 -12.001218 -1.749999 6.358074 111 6 0 -13.271271 -1.749999 5.710950 112 1 0 -13.362733 -2.638859 5.069635 113 1 0 -13.362733 -0.861139 5.069635 114 6 0 -8.574145 -1.749999 8.449815 115 1 0 -7.971115 -2.638811 8.213404 116 1 0 -7.971115 -0.861187 8.213404 117 6 0 -14.335741 -1.749999 6.794409 118 1 0 -14.240054 -2.637256 7.427817 119 1 0 -15.333468 -1.749999 6.342147 120 1 0 -14.240054 -0.862742 7.427817 121 6 0 -8.992483 -1.749999 9.910035 122 1 0 -8.107453 -1.749999 10.555563 123 1 0 -9.590866 -2.637286 10.138716 124 1 0 -9.590866 -0.862712 10.138716 125 6 0 -13.252199 -1.749999 -0.253822 126 1 0 -13.348880 -0.861094 0.386683 127 1 0 -13.348880 -2.638904 0.386683 128 6 0 -14.308020 -1.749999 -1.345801 129 1 0 -14.207097 -0.862763 -1.978395 130 1 0 -15.309368 -1.749999 -0.901607 131 1 0 -14.207097 -2.637235 -1.978395 132 6 0 -8.536141 -1.749999 -2.960256 133 1 0 -7.934905 -2.638783 -2.719796 134 1 0 -7.934905 -0.861215 -2.719796 135 6 0 -8.944702 -1.749999 -4.423110 136 1 0 -8.055039 -1.749999 -5.062119 137 1 0 -9.541406 -0.862637 -4.655960 138 1 0 -9.541406 -2.637361 -4.655960 139 8 0 -0.118906 -1.749999 -3.551507 140 8 0 0.115870 -1.749999 9.051507 141 6 0 -1.071190 -1.749999 9.843780 142 1 0 -1.675111 -2.638741 9.610877 143 1 0 -1.675111 -0.861257 9.610877 144 6 0 -0.646262 -1.749999 11.301978 145 1 0 -0.047334 -2.637563 11.528669 146 1 0 -1.528300 -1.749999 11.951459 147 1 0 -0.047334 -0.862435 11.528669 148 6 0 1.068154 -1.749999 -4.343780 149 1 0 1.672075 -0.861257 -4.110877 150 1 0 1.672075 -2.638741 -4.110877 151 6 0 0.643226 -1.749999 -5.801979 152 1 0 1.525264 -1.749999 -6.451459 153 1 0 0.044298 -0.862435 -6.028670 154 1 0 0.044298 -2.637563 -6.028670 155 6 0 0.005916 1.749999 -4.890381 156 6 0 -1.217220 1.749999 -5.585913 157 6 0 -1.212440 1.749999 -6.988706 158 6 0 -0.000685 1.749999 -7.691665 159 6 0 1.214716 1.749999 -7.002764 160 6 0 1.218820 1.749999 -5.590662 161 6 0 2.448792 1.749999 -4.870620 162 1 0 -5.861535 1.749999 -5.207634 163 6 0 -5.902020 1.749999 -4.125914 164 6 0 -5.910393 1.749999 -1.367308 165 6 0 -7.144498 1.749999 -3.463356 166 6 0 -4.678816 1.749999 -3.458299 167 6 0 -4.682986 1.749999 -2.027445 168 6 0 -7.148823 1.749999 -2.037570 169 1 0 -5.877125 1.749999 -0.285278 170 6 0 -8.407599 1.749999 -4.196230 171 6 0 -10.856467 1.749999 -5.615938 172 6 0 -8.439173 1.749999 -5.613996 173 6 0 -9.633555 1.749999 -3.489701 174 6 0 -10.840001 1.749999 -4.234508 175 6 0 -9.621887 1.749999 -6.326080 176 1 0 -7.510526 1.749999 -6.165872 177 1 0 -11.786654 1.749999 -3.714070 178 6 0 -9.638117 1.749999 -2.027827 179 6 0 -9.645638 1.749999 0.808416 180 6 0 -10.849442 1.749999 -1.291036 181 6 0 -8.416853 1.749999 -1.313133 182 6 0 -8.458109 1.749999 0.104438 183 6 0 -10.875340 1.749999 0.090232 184 1 0 -11.792503 1.749999 -1.817862 185 1 0 -7.532917 1.749999 0.662182 186 6 0 -3.465620 1.749999 -4.199183 187 6 0 -2.442841 1.749999 -4.857839 188 6 0 -3.472640 1.749999 -1.282043 189 6 0 -2.445756 1.749999 -0.629380 190 6 0 -1.215784 1.749999 0.090662 191 6 0 1.215475 1.749999 1.488706 192 6 0 -1.211680 1.749999 1.502764 193 6 0 -0.002880 1.749999 -0.609618 194 6 0 1.220256 1.749999 0.085913 195 6 0 0.003720 1.749999 2.191665 196 1 0 -2.158709 1.749999 2.027154 197 1 0 -0.006323 1.749999 -1.691790 198 1 0 2.145187 1.749999 2.046620 199 1 0 0.009359 1.749999 -3.808210 200 1 0 -2.142151 1.749999 -7.546620 201 1 0 2.161745 1.749999 -7.527153 202 6 0 3.475675 1.749999 -4.217957 203 6 0 2.445877 1.749999 -0.642160 204 6 0 3.468656 1.749999 -1.300817 205 6 0 4.686022 1.749999 -3.472555 206 6 0 7.147534 1.749999 -2.036644 207 6 0 4.681852 1.749999 -2.041701 208 6 0 5.913429 1.749999 -4.132692 209 6 0 7.151859 1.749999 -3.462430 210 6 0 5.905056 1.749999 -1.374086 211 1 0 5.880161 1.749999 -5.214721 212 1 0 5.864571 1.749999 -0.292365 213 6 0 8.419889 1.749999 -4.186867 214 6 0 10.878376 1.749999 -5.590231 215 6 0 9.641153 1.749999 -3.472172 216 6 0 8.461145 1.749999 -5.604438 217 6 0 9.648674 1.749999 -6.308415 218 6 0 10.852478 1.749999 -4.208963 219 1 0 7.535953 1.749999 -6.162182 220 1 0 11.795539 1.749999 -3.682137 221 6 0 8.410635 1.749999 -1.303769 222 6 0 10.859502 1.749999 0.115939 223 6 0 8.442209 1.749999 0.113997 224 6 0 9.636591 1.749999 -2.010298 225 6 0 10.843036 1.749999 -1.265492 226 6 0 9.624923 1.749999 0.826081 227 1 0 7.513561 1.749999 0.665872 228 1 0 11.789690 1.749999 -1.785930 229 8 0 12.001218 1.749999 -6.358074 230 8 0 9.763994 1.749999 -7.664495 231 6 0 8.574145 1.749999 -8.449815 232 1 0 7.971115 2.638811 -8.213404 233 1 0 7.971115 0.861187 -8.213404 234 6 0 8.992483 1.749999 -9.910035 235 1 0 9.590866 0.862712 -10.138716 236 1 0 9.590866 2.637286 -10.138716 237 1 0 8.107453 1.749999 -10.555563 238 6 0 13.271271 1.749999 -5.710950 239 1 0 13.362733 0.861139 -5.069635 240 1 0 13.362733 2.638859 -5.069635 241 6 0 14.335741 1.749999 -6.794409 242 1 0 15.333468 1.749999 -6.342147 243 1 0 14.240054 2.637256 -7.427817 244 1 0 14.240054 0.862742 -7.427817 245 8 0 9.731668 1.749999 2.182243 246 8 0 11.977326 1.749999 0.891151 247 6 0 8.536141 1.749999 2.960256 248 1 0 7.934905 0.861215 2.719796 249 1 0 7.934905 2.638783 2.719796 250 6 0 13.252199 1.749999 0.253822 251 1 0 13.348880 2.638904 -0.386683 252 1 0 13.348880 0.861094 -0.386683 253 6 0 14.308020 1.749999 1.345801 254 1 0 15.309368 1.749999 0.901607 255 1 0 14.207097 0.862763 1.978395 256 1 0 14.207097 2.637235 1.978395 257 6 0 8.944702 1.749999 4.423110 258 1 0 9.541406 0.862637 4.655960 259 1 0 8.055039 1.749999 5.062119 260 1 0 9.541406 2.637361 4.655960 261 8 0 -9.728632 1.749999 -7.682243 262 8 0 -11.974290 1.749999 -6.391150 263 8 0 -9.760958 1.749999 2.164495 264 8 0 -11.998183 1.749999 0.858075 265 6 0 -13.268235 1.749999 0.210950 266 1 0 -13.359698 0.861139 -0.430365 267 1 0 -13.359698 2.638859 -0.430365 268 6 0 -8.571110 1.749999 2.949815 269 1 0 -7.968080 0.861187 2.713404 270 1 0 -7.968080 2.638811 2.713404 271 6 0 -14.332705 1.749999 1.294410 272 1 0 -14.237019 0.862742 1.927817 273 1 0 -15.330432 1.749999 0.842148 274 1 0 -14.237019 2.637256 1.927817 275 6 0 -8.989448 1.749999 4.410036 276 1 0 -8.104417 1.749999 5.055564 277 1 0 -9.587830 0.862712 4.638716 278 1 0 -9.587830 2.637286 4.638716 279 6 0 -13.249163 1.749999 -5.753822 280 1 0 -13.345844 2.638904 -5.113316 281 1 0 -13.345844 0.861094 -5.113316 282 6 0 -14.304984 1.749999 -6.845800 283 1 0 -14.204062 2.637235 -7.478394 284 1 0 -15.306333 1.749999 -6.401606 285 1 0 -14.204062 0.862763 -7.478394 286 6 0 -8.533105 1.749999 -8.460256 287 1 0 -7.931869 0.861215 -8.219795 288 1 0 -7.931869 2.638783 -8.219795 289 6 0 -8.941666 1.749999 -9.923109 290 1 0 -8.052003 1.749999 -10.562119 291 1 0 -9.538370 2.637361 -10.155959 292 1 0 -9.538370 0.862637 -10.155959 293 8 0 -0.115870 1.749999 -9.051507 294 8 0 0.118906 1.749999 3.551507 295 6 0 -1.068154 1.749999 4.343780 296 1 0 -1.672075 0.861257 4.110877 297 1 0 -1.672075 2.638741 4.110877 298 6 0 -0.643226 1.749999 5.801979 299 1 0 -0.044298 0.862435 6.028670 300 1 0 -1.525264 1.749999 6.451459 301 1 0 -0.044298 2.637563 6.028670 302 6 0 1.071190 1.749999 -9.843780 303 1 0 1.675111 2.638741 -9.610877 304 1 0 1.675111 0.861257 -9.610877 305 6 0 0.646262 1.749999 -11.301978 306 1 0 1.528300 1.749999 -11.951459 307 1 0 0.047334 2.637563 -11.528669 308 1 0 0.047334 0.862435 -11.528669 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 short axis 60 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002742 -1.749999 0.859619 2 6 0 -1.220394 -1.749999 0.164087 3 6 0 -1.215613 -1.749999 -1.238706 4 6 0 -0.003858 -1.749999 -1.941665 5 6 0 1.211542 -1.749999 -1.252764 6 6 0 1.215646 -1.749999 0.159338 7 6 0 2.445618 -1.749999 0.879380 8 1 0 -5.864709 -1.749999 0.542365 9 6 0 -5.905194 -1.749999 1.624086 10 6 0 -5.913567 -1.749999 4.382692 11 6 0 -7.147672 -1.749999 2.286644 12 6 0 -4.681990 -1.749999 2.291701 13 6 0 -4.686160 -1.749999 3.722555 14 6 0 -7.151997 -1.749999 3.712430 15 1 0 -5.880299 -1.749999 5.464721 16 6 0 -8.410773 -1.749999 1.553769 17 6 0 -10.859640 -1.749999 0.134062 18 6 0 -8.442347 -1.749999 0.136003 19 6 0 -9.636729 -1.749999 2.260299 20 6 0 -10.843174 -1.749999 1.515492 21 6 0 -9.625061 -1.749999 -0.576081 22 1 0 -7.513699 -1.749999 -0.415872 23 1 0 -11.789828 -1.749999 2.035930 24 6 0 -9.641291 -1.749999 3.722172 25 6 0 -9.648812 -1.749999 6.558416 26 6 0 -10.852616 -1.749999 4.458963 27 6 0 -8.420027 -1.749999 4.436867 28 6 0 -8.461283 -1.749999 5.854438 29 6 0 -10.878514 -1.749999 5.840232 30 1 0 -11.795677 -1.749999 3.932137 31 1 0 -7.536091 -1.749999 6.412182 32 6 0 -3.468794 -1.749999 1.550817 33 6 0 -2.446015 -1.749999 0.892161 34 6 0 -3.475813 -1.749999 4.467957 35 6 0 -2.448930 -1.749999 5.120620 36 6 0 -1.218958 -1.749999 5.840662 37 6 0 1.212302 -1.749999 7.238706 38 6 0 -1.214854 -1.749999 7.252764 39 6 0 -0.006054 -1.749999 5.140381 40 6 0 1.217082 -1.749999 5.835913 41 6 0 0.000547 -1.749999 7.941665 42 1 0 -2.161883 -1.749999 7.777153 43 1 0 -0.009497 -1.749999 4.058210 44 1 0 2.142013 -1.749999 7.796620 45 1 0 0.006185 -1.749999 1.941790 46 1 0 -2.145325 -1.749999 -1.796620 47 1 0 2.158571 -1.749999 -1.777153 48 6 0 3.472502 -1.749999 1.532043 49 6 0 2.442703 -1.749999 5.107840 50 6 0 3.465482 -1.749999 4.449183 51 6 0 4.682848 -1.749999 2.277445 52 6 0 7.144360 -1.749999 3.713356 53 6 0 4.678678 -1.749999 3.708299 54 6 0 5.910255 -1.749999 1.617308 55 6 0 7.148685 -1.749999 2.287570 56 6 0 5.901882 -1.749999 4.375914 57 1 0 5.876987 -1.749999 0.535279 58 1 0 5.861397 -1.749999 5.457635 59 6 0 8.416715 -1.749999 1.563133 60 6 0 10.875202 -1.749999 0.159768 61 6 0 9.637979 -1.749999 2.277828 62 6 0 8.457971 -1.749999 0.145562 63 6 0 9.645500 -1.749999 -0.558416 64 6 0 10.849304 -1.749999 1.541037 65 1 0 7.532779 -1.749999 -0.412182 66 1 0 11.792365 -1.749999 2.067863 67 6 0 8.407461 -1.749999 4.446231 68 6 0 10.856329 -1.749999 5.865939 69 6 0 8.439035 -1.749999 5.863997 70 6 0 9.633417 -1.749999 3.739702 71 6 0 10.839863 -1.749999 4.484508 72 6 0 9.621749 -1.749999 6.576081 73 1 0 7.510388 -1.749999 6.415872 74 1 0 11.786516 -1.749999 3.964070 75 8 0 11.998045 -1.749999 -0.608074 76 8 0 9.760820 -1.749999 -1.914495 77 6 0 8.570972 -1.749999 -2.699815 78 1 0 7.967942 -0.861187 -2.463404 79 1 0 7.967942 -2.638811 -2.463404 80 6 0 8.989310 -1.749999 -4.160036 81 1 0 9.587692 -2.637286 -4.388716 82 1 0 9.587692 -0.862712 -4.388716 83 1 0 8.104279 -1.749999 -4.805564 84 6 0 13.268097 -1.749999 0.039050 85 1 0 13.359560 -2.638859 0.680365 86 1 0 13.359560 -0.861139 0.680365 87 6 0 14.332567 -1.749999 -1.044410 88 1 0 15.330294 -1.749999 -0.592147 89 1 0 14.236881 -0.862742 -1.677817 90 1 0 14.236881 -2.637256 -1.677817 91 8 0 9.728494 -1.749999 7.932243 92 8 0 11.974152 -1.749999 6.641150 93 6 0 8.532967 -1.749999 8.710256 94 1 0 7.931731 -2.638783 8.469795 95 1 0 7.931731 -0.861215 8.469795 96 6 0 13.249025 -1.749999 6.003822 97 1 0 13.345706 -0.861094 5.363316 98 1 0 13.345706 -2.638904 5.363316 99 6 0 14.304846 -1.749999 7.095801 100 1 0 15.306195 -1.749999 6.651607 101 1 0 14.203924 -2.637235 7.728395 102 1 0 14.203924 -0.862763 7.728395 103 6 0 8.941528 -1.749999 10.173110 104 1 0 9.538232 -2.637361 10.405960 105 1 0 8.051865 -1.749999 10.812119 106 1 0 9.538232 -0.862637 10.405960 107 8 0 -9.731806 -1.749999 -1.932243 108 8 0 -11.977464 -1.749999 -0.641150 109 8 0 -9.764132 -1.749999 7.914495 110 8 0 -12.001356 -1.749999 6.608075 111 6 0 -13.271409 -1.749999 5.960950 112 1 0 -13.362871 -2.638859 5.319635 113 1 0 -13.362871 -0.861139 5.319635 114 6 0 -8.574283 -1.749999 8.699815 115 1 0 -7.971253 -2.638811 8.463404 116 1 0 -7.971253 -0.861187 8.463404 117 6 0 -14.335879 -1.749999 7.044410 118 1 0 -14.240192 -2.637256 7.677817 119 1 0 -15.333606 -1.749999 6.592147 120 1 0 -14.240192 -0.862742 7.677817 121 6 0 -8.992621 -1.749999 10.160036 122 1 0 -8.107591 -1.749999 10.805564 123 1 0 -9.591004 -2.637286 10.388716 124 1 0 -9.591004 -0.862712 10.388716 125 6 0 -13.252337 -1.749999 -0.003822 126 1 0 -13.349018 -0.861094 0.636684 127 1 0 -13.349018 -2.638904 0.636684 128 6 0 -14.308158 -1.749999 -1.095801 129 1 0 -14.207235 -0.862763 -1.728395 130 1 0 -15.309506 -1.749999 -0.651607 131 1 0 -14.207235 -2.637235 -1.728395 132 6 0 -8.536279 -1.749999 -2.710256 133 1 0 -7.935043 -2.638783 -2.469795 134 1 0 -7.935043 -0.861215 -2.469795 135 6 0 -8.944840 -1.749999 -4.173110 136 1 0 -8.055177 -1.749999 -4.812119 137 1 0 -9.541544 -0.862637 -4.405960 138 1 0 -9.541544 -2.637361 -4.405960 139 8 0 -0.119044 -1.749999 -3.301507 140 8 0 0.115732 -1.749999 9.301507 141 6 0 -1.071328 -1.749999 10.093780 142 1 0 -1.675249 -2.638741 9.860877 143 1 0 -1.675249 -0.861257 9.860877 144 6 0 -0.646400 -1.749999 11.551979 145 1 0 -0.047472 -2.637563 11.778670 146 1 0 -1.528438 -1.749999 12.201459 147 1 0 -0.047472 -0.862435 11.778670 148 6 0 1.068016 -1.749999 -4.093780 149 1 0 1.671937 -0.861257 -3.860877 150 1 0 1.671937 -2.638741 -3.860877 151 6 0 0.643088 -1.749999 -5.551979 152 1 0 1.525126 -1.749999 -6.201459 153 1 0 0.044160 -0.862435 -5.778670 154 1 0 0.044160 -2.637563 -5.778670 155 6 0 0.006054 1.749999 -5.140381 156 6 0 -1.217082 1.749999 -5.835913 157 6 0 -1.212302 1.749999 -7.238706 158 6 0 -0.000547 1.749999 -7.941665 159 6 0 1.214854 1.749999 -7.252764 160 6 0 1.218958 1.749999 -5.840662 161 6 0 2.448930 1.749999 -5.120620 162 1 0 -5.861397 1.749999 -5.457635 163 6 0 -5.901882 1.749999 -4.375914 164 6 0 -5.910255 1.749999 -1.617308 165 6 0 -7.144360 1.749999 -3.713356 166 6 0 -4.678678 1.749999 -3.708299 167 6 0 -4.682848 1.749999 -2.277445 168 6 0 -7.148685 1.749999 -2.287570 169 1 0 -5.876987 1.749999 -0.535279 170 6 0 -8.407461 1.749999 -4.446231 171 6 0 -10.856329 1.749999 -5.865939 172 6 0 -8.439035 1.749999 -5.863997 173 6 0 -9.633417 1.749999 -3.739702 174 6 0 -10.839863 1.749999 -4.484508 175 6 0 -9.621749 1.749999 -6.576081 176 1 0 -7.510388 1.749999 -6.415872 177 1 0 -11.786516 1.749999 -3.964070 178 6 0 -9.637979 1.749999 -2.277828 179 6 0 -9.645500 1.749999 0.558416 180 6 0 -10.849304 1.749999 -1.541037 181 6 0 -8.416715 1.749999 -1.563133 182 6 0 -8.457971 1.749999 -0.145562 183 6 0 -10.875202 1.749999 -0.159768 184 1 0 -11.792365 1.749999 -2.067863 185 1 0 -7.532779 1.749999 0.412182 186 6 0 -3.465482 1.749999 -4.449183 187 6 0 -2.442703 1.749999 -5.107840 188 6 0 -3.472502 1.749999 -1.532043 189 6 0 -2.445618 1.749999 -0.879380 190 6 0 -1.215646 1.749999 -0.159338 191 6 0 1.215613 1.749999 1.238706 192 6 0 -1.211542 1.749999 1.252764 193 6 0 -0.002742 1.749999 -0.859619 194 6 0 1.220394 1.749999 -0.164087 195 6 0 0.003858 1.749999 1.941665 196 1 0 -2.158571 1.749999 1.777153 197 1 0 -0.006185 1.749999 -1.941790 198 1 0 2.145325 1.749999 1.796620 199 1 0 0.009497 1.749999 -4.058210 200 1 0 -2.142013 1.749999 -7.796620 201 1 0 2.161883 1.749999 -7.777153 202 6 0 3.475813 1.749999 -4.467957 203 6 0 2.446015 1.749999 -0.892161 204 6 0 3.468794 1.749999 -1.550817 205 6 0 4.686160 1.749999 -3.722555 206 6 0 7.147672 1.749999 -2.286644 207 6 0 4.681990 1.749999 -2.291701 208 6 0 5.913567 1.749999 -4.382692 209 6 0 7.151997 1.749999 -3.712430 210 6 0 5.905194 1.749999 -1.624086 211 1 0 5.880299 1.749999 -5.464721 212 1 0 5.864709 1.749999 -0.542365 213 6 0 8.420027 1.749999 -4.436867 214 6 0 10.878514 1.749999 -5.840232 215 6 0 9.641291 1.749999 -3.722172 216 6 0 8.461283 1.749999 -5.854438 217 6 0 9.648812 1.749999 -6.558416 218 6 0 10.852616 1.749999 -4.458963 219 1 0 7.536091 1.749999 -6.412182 220 1 0 11.795677 1.749999 -3.932137 221 6 0 8.410773 1.749999 -1.553769 222 6 0 10.859640 1.749999 -0.134062 223 6 0 8.442347 1.749999 -0.136003 224 6 0 9.636729 1.749999 -2.260299 225 6 0 10.843174 1.749999 -1.515492 226 6 0 9.625061 1.749999 0.576081 227 1 0 7.513699 1.749999 0.415872 228 1 0 11.789828 1.749999 -2.035930 229 8 0 12.001356 1.749999 -6.608075 230 8 0 9.764132 1.749999 -7.914495 231 6 0 8.574283 1.749999 -8.699815 232 1 0 7.971253 2.638811 -8.463404 233 1 0 7.971253 0.861187 -8.463404 234 6 0 8.992621 1.749999 -10.160036 235 1 0 9.591004 0.862712 -10.388716 236 1 0 9.591004 2.637286 -10.388716 237 1 0 8.107591 1.749999 -10.805564 238 6 0 13.271409 1.749999 -5.960950 239 1 0 13.362871 0.861139 -5.319635 240 1 0 13.362871 2.638859 -5.319635 241 6 0 14.335879 1.749999 -7.044410 242 1 0 15.333606 1.749999 -6.592147 243 1 0 14.240192 2.637256 -7.677817 244 1 0 14.240192 0.862742 -7.677817 245 8 0 9.731806 1.749999 1.932243 246 8 0 11.977464 1.749999 0.641150 247 6 0 8.536279 1.749999 2.710256 248 1 0 7.935043 0.861215 2.469795 249 1 0 7.935043 2.638783 2.469795 250 6 0 13.252337 1.749999 0.003822 251 1 0 13.349018 2.638904 -0.636684 252 1 0 13.349018 0.861094 -0.636684 253 6 0 14.308158 1.749999 1.095801 254 1 0 15.309506 1.749999 0.651607 255 1 0 14.207235 0.862763 1.728395 256 1 0 14.207235 2.637235 1.728395 257 6 0 8.944840 1.749999 4.173110 258 1 0 9.541544 0.862637 4.405960 259 1 0 8.055177 1.749999 4.812119 260 1 0 9.541544 2.637361 4.405960 261 8 0 -9.728494 1.749999 -7.932243 262 8 0 -11.974152 1.749999 -6.641150 263 8 0 -9.760820 1.749999 1.914495 264 8 0 -11.998045 1.749999 0.608074 265 6 0 -13.268097 1.749999 -0.039050 266 1 0 -13.359560 0.861139 -0.680365 267 1 0 -13.359560 2.638859 -0.680365 268 6 0 -8.570972 1.749999 2.699815 269 1 0 -7.967942 0.861187 2.463404 270 1 0 -7.967942 2.638811 2.463404 271 6 0 -14.332567 1.749999 1.044410 272 1 0 -14.236881 0.862742 1.677817 273 1 0 -15.330294 1.749999 0.592147 274 1 0 -14.236881 2.637256 1.677817 275 6 0 -8.989310 1.749999 4.160036 276 1 0 -8.104279 1.749999 4.805564 277 1 0 -9.587692 0.862712 4.388716 278 1 0 -9.587692 2.637286 4.388716 279 6 0 -13.249025 1.749999 -6.003822 280 1 0 -13.345706 2.638904 -5.363316 281 1 0 -13.345706 0.861094 -5.363316 282 6 0 -14.304846 1.749999 -7.095801 283 1 0 -14.203924 2.637235 -7.728395 284 1 0 -15.306195 1.749999 -6.651607 285 1 0 -14.203924 0.862763 -7.728395 286 6 0 -8.532967 1.749999 -8.710256 287 1 0 -7.931731 0.861215 -8.469795 288 1 0 -7.931731 2.638783 -8.469795 289 6 0 -8.941528 1.749999 -10.173110 290 1 0 -8.051865 1.749999 -10.812119 291 1 0 -9.538232 2.637361 -10.405960 292 1 0 -9.538232 0.862637 -10.405960 293 8 0 -0.115732 1.749999 -9.301507 294 8 0 0.119044 1.749999 3.301507 295 6 0 -1.068016 1.749999 4.093780 296 1 0 -1.671937 0.861257 3.860877 297 1 0 -1.671937 2.638741 3.860877 298 6 0 -0.643088 1.749999 5.551979 299 1 0 -0.044160 0.862435 5.778670 300 1 0 -1.525126 1.749999 6.201459 301 1 0 -0.044160 2.637563 5.778670 302 6 0 1.071328 1.749999 -10.093780 303 1 0 1.675249 2.638741 -9.860877 304 1 0 1.675249 0.861257 -9.860877 305 6 0 0.646400 1.749999 -11.551979 306 1 0 1.528438 1.749999 -12.201459 307 1 0 0.047472 2.637563 -11.778670 308 1 0 0.047472 0.862435 -11.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 05 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.134495 0.158692 1.750000 2 6 0 2.916396 -1.011119 1.750000 3 6 0 4.315194 -0.905220 1.750000 4 6 0 4.928965 0.354060 1.750000 5 6 0 4.154235 1.516633 1.750000 6 6 0 2.745512 1.418925 1.750000 7 6 0 1.938672 2.593787 1.750000 8 1 0 2.873922 -5.670620 1.750000 9 6 0 1.797934 -5.788983 1.750000 10 6 0 -0.952890 -5.996210 1.750000 11 6 0 1.226674 -7.075994 1.750000 12 6 0 1.043873 -4.617092 1.750000 13 6 0 -0.382958 -4.724405 1.750000 14 6 0 -0.195091 -7.183096 1.750000 15 1 0 -2.034502 -6.041034 1.750000 16 6 0 2.048702 -8.282974 1.750000 17 6 0 3.641260 -10.623119 1.750000 18 6 0 3.465055 -8.212255 1.750000 19 6 0 1.432393 -9.556675 1.750000 20 6 0 2.262237 -10.706287 1.750000 21 6 0 4.260551 -9.340556 1.750000 22 1 0 3.948546 -7.246238 1.750000 23 1 0 1.811400 -11.687997 1.750000 24 6 0 -0.025348 -9.666616 1.750000 25 6 0 -2.853669 -9.878588 1.750000 26 6 0 -0.672895 -10.927906 1.750000 27 6 0 -0.826227 -8.500054 1.750000 28 6 0 -2.237135 -8.643398 1.750000 29 6 0 -2.048702 -11.053315 1.750000 30 1 0 -0.079452 -11.830533 1.750000 31 1 0 -2.860127 -7.760823 1.750000 32 6 0 1.695367 -3.353641 1.750000 33 6 0 2.278575 -2.286039 1.750000 34 6 0 -1.213676 -3.570946 1.750000 35 6 0 -1.938672 -2.593787 1.750000 36 6 0 -2.745512 -1.418925 1.750000 37 6 0 -4.315194 0.905220 1.750000 38 6 0 -4.154235 -1.516633 1.750000 39 6 0 -2.134495 -0.158692 1.750000 40 6 0 -2.916396 1.011119 1.750000 41 6 0 -4.928965 -0.354060 1.750000 42 1 0 -4.608987 -2.499002 1.750000 43 1 0 -1.054891 -0.084110 1.750000 44 1 0 -4.938681 1.792291 1.750000 45 1 0 1.054891 0.084110 1.750000 46 1 0 4.938681 -1.792291 1.750000 47 1 0 4.608987 2.499002 1.750000 48 6 0 1.213676 3.570946 1.750000 49 6 0 -2.278575 2.286039 1.750000 50 6 0 -1.695367 3.353641 1.750000 51 6 0 0.382958 4.724405 1.750000 52 6 0 -1.226674 7.075994 1.750000 53 6 0 -1.043873 4.617092 1.750000 54 6 0 0.952890 5.996210 1.750000 55 6 0 0.195091 7.183096 1.750000 56 6 0 -1.797934 5.788983 1.750000 57 1 0 2.034502 6.041034 1.750000 58 1 0 -2.873922 5.670620 1.750000 59 6 0 0.826227 8.500054 1.750000 60 6 0 2.048702 11.053315 1.750000 61 6 0 0.025348 9.666616 1.750000 62 6 0 2.237135 8.643398 1.750000 63 6 0 2.853669 9.878588 1.750000 64 6 0 0.672895 10.927906 1.750000 65 1 0 2.860127 7.760823 1.750000 66 1 0 0.079452 11.830533 1.750000 67 6 0 -2.048702 8.282974 1.750000 68 6 0 -3.641260 10.623119 1.750000 69 6 0 -3.465055 8.212255 1.750000 70 6 0 -1.432393 9.556675 1.750000 71 6 0 -2.262237 10.706287 1.750000 72 6 0 -4.260551 9.340556 1.750000 73 1 0 -3.948546 7.246238 1.750000 74 1 0 -1.811400 11.687997 1.750000 75 8 0 2.733598 12.228592 1.750000 76 8 0 4.197906 10.091371 1.750000 77 6 0 5.066962 8.961235 1.750000 78 1 0 4.874640 8.342731 0.861188 79 1 0 4.874640 8.342731 2.638812 80 6 0 6.493224 9.483755 1.750000 81 1 0 6.678170 10.097067 2.637287 82 1 0 6.678170 10.097067 0.862713 83 1 0 7.200876 8.647565 1.750000 84 6 0 1.996597 13.448686 1.750000 85 1 0 1.350356 13.493677 2.638860 86 1 0 1.350356 13.493677 0.861140 87 6 0 3.000496 14.588496 1.750000 88 1 0 2.477482 15.551022 1.750000 89 1 0 3.639154 14.538723 0.862743 90 1 0 3.639154 14.538723 2.637257 91 8 0 -5.620880 9.349254 1.750000 92 8 0 -4.495042 11.682147 1.750000 93 6 0 -6.310680 8.100749 1.750000 94 1 0 -6.027500 7.518413 2.638784 95 1 0 -6.027500 7.518413 0.861216 96 6 0 -3.951280 12.999649 1.750000 97 1 0 -3.319411 13.142255 0.861095 98 1 0 -3.319411 13.142255 2.638905 99 6 0 -5.116534 13.974000 1.750000 100 1 0 -4.745686 15.004765 1.750000 101 1 0 -5.740206 13.827734 2.637236 102 1 0 -5.740206 13.827734 0.862764 103 6 0 -7.799181 8.402786 1.750000 104 1 0 -8.074443 8.981151 2.637362 105 1 0 -8.372390 7.469370 1.750000 106 1 0 -8.074443 8.981151 0.862638 107 8 0 5.620880 -9.349254 1.750000 108 8 0 4.495042 -11.682147 1.750000 109 8 0 -4.197906 -10.091371 1.750000 110 8 0 -2.733598 -12.228592 1.750000 111 6 0 -1.996597 -13.448686 1.750000 112 1 0 -1.350356 -13.493677 2.638860 113 1 0 -1.350356 -13.493677 0.861140 114 6 0 -5.066962 -8.961235 1.750000 115 1 0 -4.874640 -8.342731 2.638812 116 1 0 -4.874640 -8.342731 0.861188 117 6 0 -3.000496 -14.588496 1.750000 118 1 0 -3.639154 -14.538723 2.637257 119 1 0 -2.477482 -15.551022 1.750000 120 1 0 -3.639154 -14.538723 0.862743 121 6 0 -6.493224 -9.483755 1.750000 122 1 0 -7.200876 -8.647565 1.750000 123 1 0 -6.678170 -10.097067 2.637287 124 1 0 -6.678170 -10.097067 0.862713 125 6 0 3.951280 -12.999649 1.750000 126 1 0 3.319411 -13.142255 0.861095 127 1 0 3.319411 -13.142255 2.638905 128 6 0 5.116534 -13.974000 1.750000 129 1 0 5.740206 -13.827734 0.862764 130 1 0 4.745686 -15.004765 1.750000 131 1 0 5.740206 -13.827734 2.637236 132 6 0 6.310680 -8.100749 1.750000 133 1 0 6.027500 -7.518413 2.638784 134 1 0 6.027500 -7.518413 0.861216 135 6 0 7.799181 -8.402786 1.750000 136 1 0 8.372390 -7.469370 1.750000 137 1 0 8.074443 -8.981151 0.862638 138 1 0 8.074443 -8.981151 2.637362 139 8 0 6.293573 0.337209 1.750000 140 8 0 -6.293573 -0.337209 1.750000 141 6 0 -6.998206 -1.578297 1.750000 142 1 0 -6.722371 -2.163856 2.638742 143 1 0 -6.722371 -2.163856 0.861258 144 6 0 -8.483245 -1.259599 1.750000 145 1 0 -8.752524 -0.678573 2.637564 146 1 0 -9.067447 -2.186165 1.750000 147 1 0 -8.752524 -0.678573 0.862436 148 6 0 6.998206 1.578297 1.750000 149 1 0 6.722371 2.163856 0.861258 150 1 0 6.722371 2.163856 2.638742 151 6 0 8.483245 1.259599 1.750000 152 1 0 9.067447 2.186165 1.750000 153 1 0 8.752524 0.678573 0.862436 154 1 0 8.752524 0.678573 2.637564 155 6 0 2.140203 -0.027946 -1.750000 156 6 0 2.817173 -1.261452 -1.750000 157 6 0 4.219878 -1.277869 -1.750000 158 6 0 4.941068 -0.076875 -1.750000 159 6 0 4.270611 1.148797 -1.750000 160 6 0 2.858732 1.174239 -1.750000 161 6 0 2.157359 2.414950 -1.750000 162 1 0 2.368758 -5.899521 -1.750000 163 6 0 1.286549 -5.923655 -1.750000 164 6 0 -1.471868 -5.890342 -1.750000 165 6 0 0.605292 -7.155980 -1.750000 166 6 0 0.637494 -4.690502 -1.750000 167 6 0 -0.793259 -4.673051 -1.750000 168 6 0 -0.820396 -7.138759 -1.750000 169 1 0 -2.553271 -5.840728 -1.750000 170 6 0 1.318997 -8.430011 -1.750000 171 6 0 2.701538 -10.900052 -1.750000 172 6 0 2.736124 -8.483004 -1.750000 173 6 0 0.594023 -9.645150 -1.750000 174 6 0 1.320514 -10.862713 -1.750000 175 6 0 3.430255 -9.676344 -1.750000 176 1 0 3.301969 -7.562802 -1.750000 177 1 0 0.785831 -11.801394 -1.750000 178 6 0 -0.867753 -9.627622 -1.750000 179 6 0 -3.703786 -9.592284 -1.750000 180 6 0 -1.622764 -10.827675 -1.750000 181 6 0 -1.563912 -8.395698 -1.750000 182 6 0 -2.981944 -8.415528 -1.750000 183 6 0 -3.004265 -10.832698 -1.750000 184 1 0 -1.110248 -11.778589 -1.750000 185 1 0 -3.525644 -7.482014 -1.750000 186 6 0 1.396626 -3.488641 -1.750000 187 6 0 2.070663 -2.475931 -1.750000 188 6 0 -1.520286 -3.451579 -1.750000 189 6 0 -2.157359 -2.414950 -1.750000 190 6 0 -2.858732 -1.174239 -1.750000 191 6 0 -4.219878 1.277869 -1.750000 192 6 0 -4.270611 -1.148797 -1.750000 193 6 0 -2.140203 0.027946 -1.750000 194 6 0 -2.817173 1.261452 -1.750000 195 6 0 -4.941068 0.076875 -1.750000 196 1 0 -4.809251 -2.087793 -1.750000 197 1 0 -1.058208 0.008150 -1.750000 198 1 0 -4.763680 2.215905 -1.750000 199 1 0 1.058208 -0.008150 -1.750000 200 1 0 4.763680 -2.215905 -1.750000 201 1 0 4.809251 2.087793 -1.750000 202 6 0 1.520286 3.451579 -1.750000 203 6 0 -2.070663 2.475931 -1.750000 204 6 0 -1.396626 3.488641 -1.750000 205 6 0 0.793259 4.673051 -1.750000 206 6 0 -0.605292 7.155980 -1.750000 207 6 0 -0.637494 4.690502 -1.750000 208 6 0 1.471868 5.890342 -1.750000 209 6 0 0.820396 7.138759 -1.750000 210 6 0 -1.286549 5.923655 -1.750000 211 1 0 2.553271 5.840728 -1.750000 212 1 0 -2.368758 5.899521 -1.750000 213 6 0 1.563912 8.395698 -1.750000 214 6 0 3.004265 10.832698 -1.750000 215 6 0 0.867753 9.627622 -1.750000 216 6 0 2.981944 8.415528 -1.750000 217 6 0 3.703786 9.592284 -1.750000 218 6 0 1.622764 10.827675 -1.750000 219 1 0 3.525644 7.482014 -1.750000 220 1 0 1.110248 11.778589 -1.750000 221 6 0 -1.318997 8.430011 -1.750000 222 6 0 -2.701538 10.900052 -1.750000 223 6 0 -2.736124 8.483004 -1.750000 224 6 0 -0.594023 9.645150 -1.750000 225 6 0 -1.320514 10.862713 -1.750000 226 6 0 -3.430255 9.676344 -1.750000 227 1 0 -3.301969 7.562802 -1.750000 228 1 0 -0.785831 11.801394 -1.750000 229 8 0 3.788988 11.943810 -1.750000 230 8 0 5.061453 9.687099 -1.750000 231 6 0 5.828704 8.485520 -1.750000 232 1 0 5.583207 7.886131 -2.638812 233 1 0 5.583207 7.886131 -0.861188 234 6 0 7.295079 8.881745 -1.750000 235 1 0 7.532775 9.476604 -0.862713 236 1 0 7.532775 9.476604 -2.637287 237 1 0 7.927160 7.987061 -1.750000 238 6 0 3.161129 13.223495 -1.750000 239 1 0 2.521269 13.324638 -0.861140 240 1 0 2.521269 13.324638 -2.638860 241 6 0 4.260550 14.271472 -1.750000 242 1 0 3.823416 15.275919 -1.750000 243 1 0 4.892439 14.166225 -2.637257 244 1 0 4.892439 14.166225 -0.862743 245 8 0 -4.784649 9.803569 -1.750000 246 8 0 -3.459770 12.029462 -1.750000 247 6 0 -5.580639 8.619935 -1.750000 248 1 0 -5.349291 8.015134 -0.861216 249 1 0 -5.349291 8.015134 -2.638784 250 6 0 -2.803251 13.294559 -1.750000 251 1 0 -2.161357 13.381550 -2.638905 252 1 0 -2.161357 13.381550 -0.861095 253 6 0 -3.879150 14.366760 -1.750000 254 1 0 -3.419876 15.361282 -1.750000 255 1 0 -4.513197 14.275407 -0.862764 256 1 0 -4.513197 14.275407 -2.637236 257 6 0 -7.037152 9.050555 -1.750000 258 1 0 -7.260958 9.650709 -0.862638 259 1 0 -7.689532 8.170649 -1.750000 260 1 0 -7.260958 9.650709 -2.637362 261 8 0 4.784649 -9.803569 -1.750000 262 8 0 3.459770 -12.029462 -1.750000 263 8 0 -5.061453 -9.687099 -1.750000 264 8 0 -3.788988 -11.943810 -1.750000 265 6 0 -3.161129 -13.223495 -1.750000 266 1 0 -2.521269 -13.324638 -0.861140 267 1 0 -2.521269 -13.324638 -2.638860 268 6 0 -5.828704 -8.485520 -1.750000 269 1 0 -5.583207 -7.886131 -0.861188 270 1 0 -5.583207 -7.886131 -2.638812 271 6 0 -4.260550 -14.271472 -1.750000 272 1 0 -4.892439 -14.166225 -0.862743 273 1 0 -3.823416 -15.275919 -1.750000 274 1 0 -4.892439 -14.166225 -2.637257 275 6 0 -7.295079 -8.881745 -1.750000 276 1 0 -7.927160 -7.987061 -1.750000 277 1 0 -7.532775 -9.476604 -0.862713 278 1 0 -7.532775 -9.476604 -2.637287 279 6 0 2.803251 -13.294559 -1.750000 280 1 0 2.161357 -13.381550 -2.638905 281 1 0 2.161357 -13.381550 -0.861095 282 6 0 3.879150 -14.366760 -1.750000 283 1 0 4.513197 -14.275407 -2.637236 284 1 0 3.419876 -15.361282 -1.750000 285 1 0 4.513197 -14.275407 -0.862764 286 6 0 5.580639 -8.619935 -1.750000 287 1 0 5.349291 -8.015134 -0.861216 288 1 0 5.349291 -8.015134 -2.638784 289 6 0 7.037152 -9.050555 -1.750000 290 1 0 7.689532 -8.170649 -1.750000 291 1 0 7.260958 -9.650709 -2.637362 292 1 0 7.260958 -9.650709 -0.862638 293 8 0 6.299014 -0.212596 -1.750000 294 8 0 -6.299014 0.212596 -1.750000 295 6 0 -7.109134 -0.962357 -1.750000 296 1 0 -6.885383 -1.569729 -0.861258 297 1 0 -6.885383 -1.569729 -2.638742 298 6 0 -8.560745 -0.515443 -1.750000 299 1 0 -8.778360 0.086842 -0.862436 300 1 0 -9.223479 -1.387566 -1.750000 301 1 0 -8.778360 0.086842 -2.637564 302 6 0 7.109134 0.962357 -1.750000 303 1 0 6.885383 1.569729 -2.638742 304 1 0 6.885383 1.569729 -0.861258 305 6 0 8.560745 0.515443 -1.750000 306 1 0 9.223479 1.387566 -1.750000 307 1 0 8.778360 -0.086842 -2.637564 308 1 0 8.778360 -0.086842 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 10 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.894976 0.995147 1.750000 2 6 0 -1.939188 2.401515 1.750000 3 6 0 -3.182030 3.052050 1.750000 4 6 0 -4.369312 2.308501 1.750000 5 6 0 -4.327352 0.912069 1.750000 6 6 0 -3.080425 0.249331 1.750000 7 6 0 -3.017727 -1.174522 1.750000 8 1 0 0.563119 6.332318 1.750000 9 6 0 1.538674 5.863223 1.750000 10 6 0 3.982255 4.583031 1.750000 11 6 0 2.704566 6.652800 1.750000 12 6 0 1.558165 4.469825 1.750000 13 6 0 2.825539 3.805653 1.750000 14 6 0 3.967529 5.991130 1.750000 15 1 0 4.923658 4.048565 1.750000 16 6 0 2.645982 8.111943 1.750000 17 6 0 2.533436 10.940344 1.750000 18 6 0 1.406867 8.801617 1.750000 19 6 0 3.843049 8.866384 1.750000 20 6 0 3.747469 10.280991 1.750000 21 6 0 1.329148 10.179963 1.750000 22 1 0 0.485344 8.237926 1.750000 23 1 0 4.649593 10.875280 1.750000 24 6 0 5.138039 8.188080 1.750000 25 6 0 7.649883 6.870897 1.750000 26 6 0 6.355040 8.915457 1.750000 27 6 0 5.200073 6.774423 1.750000 28 6 0 6.473009 6.149249 1.750000 29 6 0 7.588702 8.293645 1.750000 30 1 0 6.329302 9.995386 1.750000 31 1 0 6.534431 5.070692 1.750000 32 6 0 0.336671 3.742704 1.750000 33 6 0 -0.723224 3.145604 1.750000 34 6 0 2.919825 2.387318 1.750000 35 6 0 3.017727 1.174522 1.750000 36 6 0 3.080425 -0.249331 1.750000 37 6 0 3.182030 -3.052050 1.750000 38 6 0 4.327352 -0.912069 1.750000 39 6 0 1.894976 -0.995147 1.750000 40 6 0 1.939188 -2.401515 1.750000 41 6 0 4.369312 -2.308501 1.750000 42 1 0 5.233147 -0.319292 1.750000 43 1 0 0.939526 -0.486991 1.750000 44 1 0 3.241493 -4.134683 1.750000 45 1 0 -0.939526 0.486991 1.750000 46 1 0 -3.241493 4.134683 1.750000 47 1 0 -5.233147 0.319292 1.750000 48 6 0 -2.919825 -2.387318 1.750000 49 6 0 0.723224 -3.145604 1.750000 50 6 0 -0.336671 -3.742704 1.750000 51 6 0 -2.825539 -3.805653 1.750000 52 6 0 -2.704566 -6.652800 1.750000 53 6 0 -1.558165 -4.469825 1.750000 54 6 0 -3.982255 -4.583031 1.750000 55 6 0 -3.967529 -5.991130 1.750000 56 6 0 -1.538674 -5.863223 1.750000 57 1 0 -4.923658 -4.048565 1.750000 58 1 0 -0.563119 -6.332318 1.750000 59 6 0 -5.200073 -6.774423 1.750000 60 6 0 -7.588702 -8.293645 1.750000 61 6 0 -5.138039 -8.188080 1.750000 62 6 0 -6.473009 -6.149249 1.750000 63 6 0 -7.649883 -6.870897 1.750000 64 6 0 -6.355040 -8.915457 1.750000 65 1 0 -6.534431 -5.070692 1.750000 66 1 0 -6.329302 -9.995386 1.750000 67 6 0 -2.645982 -8.111943 1.750000 68 6 0 -2.533436 -10.940344 1.750000 69 6 0 -1.406867 -8.801617 1.750000 70 6 0 -3.843049 -8.866384 1.750000 71 6 0 -3.747469 -10.280991 1.750000 72 6 0 -1.329148 -10.179963 1.750000 73 1 0 -0.485344 -8.237926 1.750000 74 1 0 -4.649593 -10.875280 1.750000 75 8 0 -8.791866 -8.928276 1.750000 76 8 0 -8.903007 -6.339926 1.750000 77 6 0 -9.042164 -4.921088 1.750000 78 1 0 -8.551617 -4.498123 0.861188 79 1 0 -8.551617 -4.498123 2.638812 80 6 0 -10.528824 -4.609493 1.750000 81 1 0 -11.010365 -5.031956 2.637287 82 1 0 -11.010365 -5.031956 0.862713 83 1 0 -10.686627 -3.525480 1.750000 84 6 0 -8.812363 -10.353542 1.750000 85 1 0 -8.287884 -10.733768 2.638860 86 1 0 -8.287884 -10.733768 0.861140 87 6 0 -10.267407 -10.789233 1.750000 88 1 0 -10.333128 -11.882705 1.750000 89 1 0 -10.782922 -10.408962 0.862743 90 1 0 -10.782922 -10.408962 2.637257 91 8 0 -0.179601 -10.907364 1.750000 92 8 0 -2.369601 -12.290767 1.750000 93 6 0 1.066482 -10.213199 1.750000 94 1 0 1.134453 -9.569238 2.638784 95 1 0 1.134453 -9.569238 0.861216 96 6 0 -3.528300 -13.120770 1.750000 97 1 0 -4.139881 -12.907313 0.861095 98 1 0 -4.139881 -12.907313 2.638905 99 6 0 -3.055380 -14.564211 1.750000 100 1 0 -3.915605 -15.242459 1.750000 101 1 0 -2.448817 -14.770223 2.637236 102 1 0 -2.448817 -14.770223 0.862764 103 6 0 2.169511 -11.257321 1.750000 104 1 0 2.096925 -11.893721 2.637362 105 1 0 3.149898 -10.768777 1.750000 106 1 0 2.096925 -11.893721 0.862638 107 8 0 0.179601 10.907364 1.750000 108 8 0 2.369601 12.290767 1.750000 109 8 0 8.903007 6.339926 1.750000 110 8 0 8.791866 8.928276 1.750000 111 6 0 8.812363 10.353542 1.750000 112 1 0 8.287884 10.733768 2.638860 113 1 0 8.287884 10.733768 0.861140 114 6 0 9.042164 4.921088 1.750000 115 1 0 8.551617 4.498123 2.638812 116 1 0 8.551617 4.498123 0.861188 117 6 0 10.267407 10.789233 1.750000 118 1 0 10.782922 10.408962 2.637257 119 1 0 10.333128 11.882705 1.750000 120 1 0 10.782922 10.408962 0.862743 121 6 0 10.528824 4.609493 1.750000 122 1 0 10.686627 3.525480 1.750000 123 1 0 11.010365 5.031956 2.637287 124 1 0 11.010365 5.031956 0.862713 125 6 0 3.528300 13.120770 1.750000 126 1 0 4.139881 12.907313 0.861095 127 1 0 4.139881 12.907313 2.638905 128 6 0 3.055380 14.564211 1.750000 129 1 0 2.448817 14.770223 0.862764 130 1 0 3.915605 15.242459 1.750000 131 1 0 2.448817 14.770223 2.637236 132 6 0 -1.066482 10.213199 1.750000 133 1 0 -1.134453 9.569238 2.638784 134 1 0 -1.134453 9.569238 0.861216 135 6 0 -2.169511 11.257321 1.750000 136 1 0 -3.149898 10.768777 1.750000 137 1 0 -2.096925 11.893721 0.862638 138 1 0 -2.096925 11.893721 2.637362 139 8 0 -5.518173 3.045084 1.750000 140 8 0 5.518173 -3.045084 1.750000 141 6 0 6.772916 -2.365063 1.750000 142 1 0 6.848824 -1.722255 2.638742 143 1 0 6.848824 -1.722255 0.861258 144 6 0 7.864188 -3.421487 1.750000 145 1 0 7.785117 -4.056980 2.637564 146 1 0 8.850277 -2.944574 1.750000 147 1 0 7.785117 -4.056980 0.862436 148 6 0 -6.772916 2.365063 1.750000 149 1 0 -6.848824 1.722255 0.861258 150 1 0 -6.848824 1.722255 2.638742 151 6 0 -7.864188 3.421487 1.750000 152 1 0 -8.850277 2.944574 1.750000 153 1 0 -7.785117 4.056980 0.862436 154 1 0 -7.785117 4.056980 2.637564 155 6 0 -1.693382 1.309088 -1.750000 156 6 0 -1.492709 2.701767 -1.750000 157 6 0 -2.603705 3.558236 -1.750000 158 6 0 -3.902065 3.032152 -1.750000 159 6 0 -4.103231 1.649649 -1.750000 160 6 0 -2.990330 0.780454 -1.750000 161 6 0 -3.175835 -0.632656 -1.750000 162 1 0 1.654159 6.138332 -1.750000 163 6 0 2.533436 5.506959 -1.750000 164 6 0 4.717590 3.821894 -1.750000 165 6 0 3.818724 6.082086 -1.750000 166 6 0 2.310670 4.131345 -1.750000 167 6 0 3.443457 3.257186 -1.750000 168 6 0 4.947603 5.211157 -1.750000 169 1 0 5.551883 3.132074 -1.750000 170 6 0 4.014407 7.529234 -1.750000 171 6 0 4.394718 10.334209 -1.750000 172 6 0 2.913878 8.423601 -1.750000 173 6 0 5.324295 8.064345 -1.750000 174 6 0 5.475811 9.474058 -1.750000 175 6 0 3.076688 9.794502 -1.750000 176 1 0 1.908471 8.028494 -1.750000 177 1 0 6.467428 9.902667 -1.750000 178 6 0 6.481826 7.171474 -1.750000 179 6 0 8.726783 5.438124 -1.750000 180 6 0 7.806646 7.676470 -1.750000 181 6 0 6.297438 5.768521 -1.750000 182 6 0 7.442475 4.931802 -1.750000 183 6 0 8.913589 6.849882 -1.750000 184 1 0 7.968827 8.744462 -1.750000 185 1 0 7.315674 3.858965 -1.750000 186 6 0 0.981470 3.627381 -1.750000 187 6 0 -0.166008 3.223402 -1.750000 188 6 0 3.290020 1.844027 -1.750000 189 6 0 3.175835 0.632656 -1.750000 190 6 0 2.990330 -0.780454 -1.750000 191 6 0 2.603705 -3.558236 -1.750000 192 6 0 4.103231 -1.649649 -1.750000 193 6 0 1.693382 -1.309088 -1.750000 194 6 0 1.492709 -2.701767 -1.750000 195 6 0 3.902065 -3.032152 -1.750000 196 1 0 5.098199 -1.223168 -1.750000 197 1 0 0.840688 -0.642740 -1.750000 198 1 0 2.474267 -4.634748 -1.750000 199 1 0 -0.840688 0.642740 -1.750000 200 1 0 -2.474267 4.634748 -1.750000 201 1 0 -5.098199 1.223168 -1.750000 202 6 0 -3.290020 -1.844027 -1.750000 203 6 0 0.166008 -3.223402 -1.750000 204 6 0 -0.981470 -3.627381 -1.750000 205 6 0 -3.443457 -3.257186 -1.750000 206 6 0 -3.818724 -6.082086 -1.750000 207 6 0 -2.310670 -4.131345 -1.750000 208 6 0 -4.717590 -3.821894 -1.750000 209 6 0 -4.947603 -5.211157 -1.750000 210 6 0 -2.533436 -5.506959 -1.750000 211 1 0 -5.551883 -3.132074 -1.750000 212 1 0 -1.654159 -6.138332 -1.750000 213 6 0 -6.297438 -5.768521 -1.750000 214 6 0 -8.913589 -6.849882 -1.750000 215 6 0 -6.481826 -7.171474 -1.750000 216 6 0 -7.442475 -4.931802 -1.750000 217 6 0 -8.726783 -5.438124 -1.750000 218 6 0 -7.806646 -7.676470 -1.750000 219 1 0 -7.315674 -3.858965 -1.750000 220 1 0 -7.968827 -8.744462 -1.750000 221 6 0 -4.014407 -7.529234 -1.750000 222 6 0 -4.394718 -10.334209 -1.750000 223 6 0 -2.913878 -8.423601 -1.750000 224 6 0 -5.324295 -8.064345 -1.750000 225 6 0 -5.475811 -9.474058 -1.750000 226 6 0 -3.076688 -9.794502 -1.750000 227 1 0 -1.908471 -8.028494 -1.750000 228 1 0 -6.467428 -9.902667 -1.750000 229 8 0 -10.208676 -7.265944 -1.750000 230 8 0 -9.868667 -4.697617 -1.750000 231 6 0 -9.759331 -3.276170 -1.750000 232 1 0 -9.202790 -2.944814 -2.638812 233 1 0 -9.202790 -2.944814 -0.861188 234 6 0 -11.169298 -2.711153 -1.750000 235 1 0 -11.716883 -3.043579 -0.862713 236 1 0 -11.716883 -3.043579 -2.637287 237 1 0 -11.136466 -1.616207 -1.750000 238 6 0 -10.476357 -8.665997 -1.750000 239 1 0 -10.025871 -9.131522 -0.861140 240 1 0 -10.025871 -9.131522 -2.638860 241 6 0 -11.984953 -8.842403 -1.750000 242 1 0 -12.239555 -9.907851 -1.750000 243 1 0 -12.426602 -8.378392 -2.637257 244 1 0 -12.426602 -8.378392 -0.862743 245 8 0 -2.070917 -10.710469 -1.750000 246 8 0 -4.467870 -11.692566 -1.750000 247 6 0 -0.723223 -10.243230 -1.750000 248 1 0 -0.544463 -9.620855 -0.861216 249 1 0 -0.544463 -9.620855 -2.638784 250 6 0 -5.753095 -12.308753 -1.750000 251 1 0 -6.318318 -11.992339 -2.638905 252 1 0 -6.318318 -11.992339 -0.861095 253 6 0 -5.538011 -13.812387 -1.750000 254 1 0 -6.502943 -14.330954 -1.750000 255 1 0 -4.976436 -14.120598 -0.862764 256 1 0 -4.976436 -14.120598 -2.637236 257 6 0 0.181738 -11.463028 -1.750000 258 1 0 -0.000255 -12.077156 -0.862638 259 1 0 1.232065 -11.152149 -1.750000 260 1 0 -0.000255 -12.077156 -2.637362 261 8 0 2.070917 10.710469 -1.750000 262 8 0 4.467870 11.692566 -1.750000 263 8 0 9.868667 4.697617 -1.750000 264 8 0 10.208676 7.265944 -1.750000 265 6 0 10.476357 8.665997 -1.750000 266 1 0 10.025871 9.131522 -0.861140 267 1 0 10.025871 9.131522 -2.638860 268 6 0 9.759331 3.276170 -1.750000 269 1 0 9.202790 2.944814 -0.861188 270 1 0 9.202790 2.944814 -2.638812 271 6 0 11.984953 8.842403 -1.750000 272 1 0 12.426602 8.378392 -0.862743 273 1 0 12.239555 9.907851 -1.750000 274 1 0 12.426602 8.378392 -2.637257 275 6 0 11.169298 2.711153 -1.750000 276 1 0 11.136466 1.616207 -1.750000 277 1 0 11.716883 3.043579 -0.862713 278 1 0 11.716883 3.043579 -2.637287 279 6 0 5.753095 12.308753 -1.750000 280 1 0 6.318318 11.992339 -2.638905 281 1 0 6.318318 11.992339 -0.861095 282 6 0 5.538011 13.812387 -1.750000 283 1 0 4.976436 14.120598 -2.637236 284 1 0 6.502943 14.330954 -1.750000 285 1 0 4.976436 14.120598 -0.862764 286 6 0 0.723223 10.243230 -1.750000 287 1 0 0.544463 9.620855 -0.861216 288 1 0 0.544463 9.620855 -2.638784 289 6 0 -0.181738 11.463028 -1.750000 290 1 0 -1.232065 11.152149 -1.750000 291 1 0 0.000255 12.077156 -2.637362 292 1 0 0.000255 12.077156 -0.862638 293 8 0 -4.905566 3.957043 -1.750000 294 8 0 4.905566 -3.957043 -1.750000 295 6 0 6.259331 -3.505237 -1.750000 296 1 0 6.445708 -2.885375 -0.861258 297 1 0 6.445708 -2.885375 -2.638742 298 6 0 7.150579 -4.735109 -1.750000 299 1 0 6.962357 -5.347217 -0.862436 300 1 0 8.204501 -4.436673 -1.750000 301 1 0 6.962357 -5.347217 -2.637564 302 6 0 -6.259331 3.505237 -1.750000 303 1 0 -6.445708 2.885375 -2.638742 304 1 0 -6.445708 2.885375 -0.861258 305 6 0 -7.150579 4.735109 -1.750000 306 1 0 -8.204501 4.436673 -1.750000 307 1 0 -6.962357 5.347217 -2.637564 308 1 0 -6.962357 5.347217 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 15 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950589 -0.881167 1.750000 2 6 0 -3.086288 -0.050497 1.750000 3 6 0 -4.363915 -0.629740 1.750000 4 6 0 -4.508540 -2.023148 1.750000 5 6 0 -3.382058 -2.849479 1.750000 6 6 0 -2.092300 -2.274526 1.750000 7 6 0 -0.931442 -3.101386 1.750000 8 1 0 -4.644533 4.340930 1.750000 9 6 0 -3.674412 4.821161 1.750000 10 6 0 -1.161527 5.959311 1.750000 11 6 0 -3.579230 6.226037 1.750000 12 6 0 -2.564149 3.978989 1.750000 13 6 0 -1.260676 4.569175 1.750000 14 6 0 -2.280443 6.814287 1.750000 15 1 0 -0.160898 6.372394 1.750000 16 6 0 -4.765371 7.077858 1.750000 17 6 0 -7.063962 8.729827 1.750000 18 6 0 -6.071553 6.525640 1.750000 19 6 0 -4.623308 8.485682 1.750000 20 6 0 -5.797115 9.280935 1.750000 21 6 0 -7.205786 7.312655 1.750000 22 1 0 -6.194386 5.452391 1.750000 23 1 0 -5.710338 10.357725 1.750000 24 6 0 -3.291701 9.088938 1.750000 25 6 0 -0.707648 10.258127 1.750000 26 6 0 -3.116039 10.495819 1.750000 27 6 0 -2.139289 8.267830 1.750000 28 6 0 -0.863131 8.886400 1.750000 29 6 0 -1.866701 11.085503 1.750000 30 1 0 -3.983072 11.140150 1.750000 31 1 0 0.024782 8.271039 1.750000 32 6 0 -2.742778 2.568725 1.750000 33 6 0 -2.924437 1.365851 1.750000 34 6 0 -0.084728 3.770608 1.750000 35 6 0 0.931442 3.101386 1.750000 36 6 0 2.092300 2.274526 1.750000 37 6 0 4.363915 0.629740 1.750000 38 6 0 3.382058 2.849479 1.750000 39 6 0 1.950589 0.881167 1.750000 40 6 0 3.086288 0.050497 1.750000 41 6 0 4.508540 2.023148 1.750000 42 1 0 3.472286 3.928231 1.750000 43 1 0 0.962054 0.440821 1.750000 44 1 0 5.253834 0.010326 1.750000 45 1 0 -0.962054 -0.440821 1.750000 46 1 0 -5.253834 -0.010326 1.750000 47 1 0 -3.472286 -3.928231 1.750000 48 6 0 0.084728 -3.770608 1.750000 49 6 0 2.924437 -1.365851 1.750000 50 6 0 2.742778 -2.568725 1.750000 51 6 0 1.260676 -4.569175 1.750000 52 6 0 3.579230 -6.226037 1.750000 53 6 0 2.564149 -3.978989 1.750000 54 6 0 1.161527 -5.959311 1.750000 55 6 0 2.280443 -6.814287 1.750000 56 6 0 3.674412 -4.821161 1.750000 57 1 0 0.160898 -6.372394 1.750000 58 1 0 4.644533 -4.340930 1.750000 59 6 0 2.139289 -8.267830 1.750000 60 6 0 1.866701 -11.085503 1.750000 61 6 0 3.291701 -9.088938 1.750000 62 6 0 0.863131 -8.886400 1.750000 63 6 0 0.707648 -10.258127 1.750000 64 6 0 3.116039 -10.495819 1.750000 65 1 0 -0.024782 -8.271039 1.750000 66 1 0 3.983072 -11.140150 1.750000 67 6 0 4.765371 -7.077858 1.750000 68 6 0 7.063962 -8.729827 1.750000 69 6 0 6.071553 -6.525640 1.750000 70 6 0 4.623308 -8.485682 1.750000 71 6 0 5.797115 -9.280935 1.750000 72 6 0 7.205786 -7.312655 1.750000 73 1 0 6.194386 -5.452391 1.750000 74 1 0 5.710338 -10.357725 1.750000 75 8 0 1.626453 -12.424398 1.750000 76 8 0 -0.482067 -10.919057 1.750000 77 6 0 -1.686027 -10.155548 1.750000 78 1 0 -1.717509 -9.508598 0.861188 79 1 0 -1.717509 -9.508598 2.638812 80 6 0 -2.846556 -11.135560 1.750000 81 1 0 -2.809926 -11.775102 2.637287 82 1 0 -2.809926 -11.775102 0.862713 83 1 0 -3.798084 -10.592807 1.750000 84 6 0 2.737224 -13.317701 1.750000 85 1 0 3.359695 -13.138312 2.638860 86 1 0 3.359695 -13.138312 0.861140 87 6 0 2.185159 -14.732694 1.750000 88 1 0 3.006580 -15.457448 1.750000 89 1 0 1.568170 -14.904990 0.862743 90 1 0 1.568170 -14.904990 2.637257 91 8 0 8.486582 -6.854252 1.750000 92 8 0 8.229185 -9.431780 1.750000 93 6 0 8.706320 -5.444889 1.750000 94 1 0 8.240584 -4.995004 2.638784 95 1 0 8.240584 -4.995004 0.861216 96 6 0 8.170293 -10.855866 1.750000 97 1 0 7.625664 -11.206542 0.861095 98 1 0 7.625664 -11.206542 2.638905 99 6 0 9.599051 -11.371447 1.750000 100 1 0 9.604236 -12.466883 1.750000 101 1 0 10.134725 -11.020143 2.637236 102 1 0 10.134725 -11.020143 0.862764 103 6 0 10.208124 -5.218070 1.750000 104 1 0 10.665059 -5.666940 2.637362 105 1 0 10.426413 -4.144672 1.750000 106 1 0 10.665059 -5.666940 0.862638 107 8 0 -8.486582 6.854252 1.750000 108 8 0 -8.229185 9.431780 1.750000 109 8 0 0.482067 10.919057 1.750000 110 8 0 -1.626453 12.424398 1.750000 111 6 0 -2.737224 13.317701 1.750000 112 1 0 -3.359695 13.138312 2.638860 113 1 0 -3.359695 13.138312 0.861140 114 6 0 1.686027 10.155548 1.750000 115 1 0 1.717509 9.508598 2.638812 116 1 0 1.717509 9.508598 0.861188 117 6 0 -2.185159 14.732694 1.750000 118 1 0 -1.568170 14.904990 2.637257 119 1 0 -3.006580 15.457448 1.750000 120 1 0 -1.568170 14.904990 0.862743 121 6 0 2.846556 11.135560 1.750000 122 1 0 3.798084 10.592807 1.750000 123 1 0 2.809926 11.775102 2.637287 124 1 0 2.809926 11.775102 0.862713 125 6 0 -8.170293 10.855866 1.750000 126 1 0 -7.625664 11.206542 0.861095 127 1 0 -7.625664 11.206542 2.638905 128 6 0 -9.599051 11.371447 1.750000 129 1 0 -10.134725 11.020143 0.862764 130 1 0 -9.604236 12.466883 1.750000 131 1 0 -10.134725 11.020143 2.637236 132 6 0 -8.706320 5.444889 1.750000 133 1 0 -8.240584 4.995004 2.638784 134 1 0 -8.240584 4.995004 0.861216 135 6 0 -10.208124 5.218070 1.750000 136 1 0 -10.426413 4.144672 1.750000 137 1 0 -10.665059 5.666940 0.862638 138 1 0 -10.665059 5.666940 2.637362 139 8 0 -5.796151 -2.475360 1.750000 140 8 0 5.796151 2.475360 1.750000 141 6 0 6.032366 3.882844 1.750000 142 1 0 5.572424 4.338276 2.638742 143 1 0 5.572424 4.338276 0.861258 144 6 0 7.536631 4.092825 1.750000 145 1 0 7.988860 3.639402 2.637564 146 1 0 7.767597 5.163559 1.750000 147 1 0 7.988860 3.639402 0.862436 148 6 0 -6.032366 -3.882844 1.750000 149 1 0 -5.572424 -4.338276 0.861258 150 1 0 -5.572424 -4.338276 2.638742 151 6 0 -7.536631 -4.092825 1.750000 152 1 0 -7.767597 -5.163559 1.750000 153 1 0 -7.988860 -3.639402 0.862436 154 1 0 -7.988860 -3.639402 2.637564 155 6 0 -2.112187 -0.346292 -1.750000 156 6 0 -2.994195 0.750014 -1.750000 157 6 0 -4.378207 0.521182 -1.750000 158 6 0 -4.878544 -0.787315 -1.750000 159 6 0 -4.004317 -1.877044 -1.750000 160 6 0 -2.609697 -1.655496 -1.750000 161 6 0 -1.702401 -2.754634 -1.750000 162 1 0 -3.362759 5.395110 -1.750000 163 6 0 -2.301401 5.607892 -1.750000 164 6 0 0.420435 6.056877 -1.750000 165 6 0 -1.845853 6.940263 -1.750000 166 6 0 -1.446940 4.507059 -1.750000 167 6 0 -0.035130 4.739771 -1.750000 168 6 0 -0.439072 7.172318 -1.750000 169 1 0 1.493881 6.196903 -1.750000 170 6 0 -2.771110 8.070055 -1.750000 171 6 0 -4.563818 10.260653 -1.750000 172 6 0 -4.175710 7.874718 -1.750000 173 6 0 -2.269517 9.393140 -1.750000 174 6 0 -3.197500 10.465098 -1.750000 175 6 0 -5.067600 8.928477 -1.750000 176 1 0 -4.572135 6.869830 -1.750000 177 1 0 -2.834987 11.482739 -1.750000 178 6 0 -0.827149 9.631195 -1.750000 179 6 0 1.971463 10.091743 -1.750000 180 6 0 -0.293345 10.944673 -1.750000 181 6 0 0.073478 8.539799 -1.750000 182 6 0 1.466249 8.806998 -1.750000 183 6 0 1.066044 11.190912 -1.750000 184 1 0 -0.964069 11.791454 -1.750000 185 1 0 2.164640 7.982796 -1.750000 186 6 0 -1.984485 3.191081 -1.750000 187 6 0 -2.471281 2.076210 -1.750000 188 6 0 0.894064 3.664057 -1.750000 189 6 0 1.702401 2.754634 -1.750000 190 6 0 2.609697 1.655496 -1.750000 191 6 0 4.378207 -0.521182 -1.750000 192 6 0 4.004317 1.877044 -1.750000 193 6 0 2.112187 0.346292 -1.750000 194 6 0 2.994195 -0.750014 -1.750000 195 6 0 4.878544 0.787315 -1.750000 196 1 0 4.370672 2.895686 -1.750000 197 1 0 1.043365 0.176802 -1.750000 198 1 0 5.077487 -1.349819 -1.750000 199 1 0 -1.043365 -0.176802 -1.750000 200 1 0 -5.077487 1.349819 -1.750000 201 1 0 -4.370672 -2.895686 -1.750000 202 6 0 -0.894064 -3.664057 -1.750000 203 6 0 2.471281 -2.076210 -1.750000 204 6 0 1.984485 -3.191081 -1.750000 205 6 0 0.035130 -4.739771 -1.750000 206 6 0 1.845853 -6.940263 -1.750000 207 6 0 1.446940 -4.507059 -1.750000 208 6 0 -0.420435 -6.056877 -1.750000 209 6 0 0.439072 -7.172318 -1.750000 210 6 0 2.301401 -5.607892 -1.750000 211 1 0 -1.493881 -6.196903 -1.750000 212 1 0 3.362759 -5.395110 -1.750000 213 6 0 -0.073478 -8.539799 -1.750000 214 6 0 -1.066044 -11.190912 -1.750000 215 6 0 0.827149 -9.631195 -1.750000 216 6 0 -1.466249 -8.806998 -1.750000 217 6 0 -1.971463 -10.091743 -1.750000 218 6 0 0.293345 -10.944673 -1.750000 219 1 0 -2.164640 -7.982796 -1.750000 220 1 0 0.964069 -11.791454 -1.750000 221 6 0 2.771110 -8.070055 -1.750000 222 6 0 4.563818 -10.260653 -1.750000 223 6 0 4.175710 -7.874718 -1.750000 224 6 0 2.269517 -9.393140 -1.750000 225 6 0 3.197500 -10.465098 -1.750000 226 6 0 5.067600 -8.928477 -1.750000 227 1 0 4.572135 -6.869830 -1.750000 228 1 0 2.834987 -11.482739 -1.750000 229 8 0 -1.644637 -12.422004 -1.750000 230 8 0 -3.291701 -10.422231 -1.750000 231 6 0 -4.257026 -9.373130 -1.750000 232 1 0 -4.119993 -8.740076 -2.638812 233 1 0 -4.119993 -8.740076 -0.861188 234 6 0 -5.631657 -10.019382 -1.750000 235 1 0 -5.761801 -10.646613 -0.862713 236 1 0 -5.761801 -10.646613 -2.637287 237 1 0 -6.410287 -9.248850 -1.750000 238 6 0 -0.802919 -13.572357 -1.750000 239 1 0 -0.155229 -13.560188 -0.861140 240 1 0 -0.155229 -13.560188 -2.638860 241 6 0 -1.702401 -14.796250 -1.750000 242 1 0 -1.096549 -15.708908 -1.750000 243 1 0 -2.342959 -14.802987 -2.637257 244 1 0 -2.342959 -14.802987 -0.862743 245 8 0 6.423397 -8.817188 -1.750000 246 8 0 5.507658 -11.240269 -1.750000 247 6 0 7.000418 -7.512720 -1.750000 248 1 0 6.666991 -6.957623 -0.861216 249 1 0 6.666991 -6.957623 -2.638784 250 6 0 5.082192 -12.600588 -1.750000 251 1 0 4.465359 -12.798356 -2.638905 252 1 0 4.465359 -12.798356 -0.861095 253 6 0 6.328825 -13.468392 -1.750000 254 1 0 6.050313 -14.527843 -1.750000 255 1 0 6.937170 -13.267701 -0.862764 256 1 0 6.937170 -13.267701 -2.637236 257 6 0 8.509754 -7.682326 -1.750000 258 1 0 8.834944 -8.234164 -0.862638 259 1 0 8.998422 -6.702000 -1.750000 260 1 0 8.834944 -8.234164 -2.637362 261 8 0 -6.423397 8.817188 -1.750000 262 8 0 -5.507658 11.240269 -1.750000 263 8 0 3.291701 10.422231 -1.750000 264 8 0 1.644637 12.422004 -1.750000 265 6 0 0.802919 13.572357 -1.750000 266 1 0 0.155229 13.560188 -0.861140 267 1 0 0.155229 13.560188 -2.638860 268 6 0 4.257026 9.373130 -1.750000 269 1 0 4.119993 8.740076 -0.861188 270 1 0 4.119993 8.740076 -2.638812 271 6 0 1.702401 14.796250 -1.750000 272 1 0 2.342959 14.802987 -0.862743 273 1 0 1.096549 15.708908 -1.750000 274 1 0 2.342959 14.802987 -2.637257 275 6 0 5.631657 10.019382 -1.750000 276 1 0 6.410287 9.248850 -1.750000 277 1 0 5.761801 10.646613 -0.862713 278 1 0 5.761801 10.646613 -2.637287 279 6 0 -5.082192 12.600588 -1.750000 280 1 0 -4.465359 12.798356 -2.638905 281 1 0 -4.465359 12.798356 -0.861095 282 6 0 -6.328825 13.468392 -1.750000 283 1 0 -6.937170 13.267701 -2.637236 284 1 0 -6.050313 14.527843 -1.750000 285 1 0 -6.937170 13.267701 -0.862764 286 6 0 -7.000418 7.512720 -1.750000 287 1 0 -6.666991 6.957623 -0.861216 288 1 0 -6.666991 6.957623 -2.638784 289 6 0 -8.509754 7.682326 -1.750000 290 1 0 -8.998422 6.702000 -1.750000 291 1 0 -8.834944 8.234164 -2.637362 292 1 0 -8.834944 8.234164 -0.862638 293 8 0 -6.239322 -0.890860 -1.750000 294 8 0 6.239322 0.890860 -1.750000 295 6 0 6.831772 2.189248 -1.750000 296 1 0 6.505377 2.748203 -0.861258 297 1 0 6.505377 2.748203 -2.638742 298 6 0 8.339128 2.002742 -1.750000 299 1 0 8.658593 1.447723 -0.862436 300 1 0 8.839350 2.977213 -1.750000 301 1 0 8.658593 1.447723 -2.637564 302 6 0 -6.831772 -2.189248 -1.750000 303 1 0 -6.505377 -2.748203 -2.638742 304 1 0 -6.505377 -2.748203 -0.861258 305 6 0 -8.339128 -2.002742 -1.750000 306 1 0 -8.839350 -2.977213 -1.750000 307 1 0 -8.658593 -1.447723 -2.637564 308 1 0 -8.658593 -1.447723 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 20 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119421 -0.298842 1.750000 2 6 0 2.634676 -1.608169 1.750000 3 6 0 4.024001 -1.802149 1.750000 4 6 0 4.891522 -0.702191 1.750000 5 6 0 4.381735 0.598540 1.750000 6 6 0 2.984454 0.802634 1.750000 7 6 0 2.445904 2.122200 1.750000 8 1 0 1.602323 -6.152066 1.750000 9 6 0 0.525775 -6.038912 1.750000 10 6 0 -2.206199 -5.656431 1.750000 11 6 0 -0.306105 -7.175007 1.750000 12 6 0 0.038165 -4.733472 1.750000 13 6 0 -1.378851 -4.534912 1.750000 14 6 0 -1.718126 -6.977318 1.750000 15 1 0 -3.272605 -5.470224 1.750000 16 6 0 0.240455 -8.529186 1.750000 17 6 0 1.298953 -11.154468 1.750000 18 6 0 1.639452 -8.761275 1.750000 19 6 0 -0.632612 -9.642696 1.750000 20 6 0 -0.066215 -10.942482 1.750000 21 6 0 2.176819 -10.032932 1.750000 22 1 0 2.317310 -7.920168 1.750000 23 1 0 -0.715502 -11.805867 1.750000 24 6 0 -2.080391 -9.440131 1.750000 25 6 0 -4.889099 -9.045808 1.750000 26 6 0 -2.981342 -10.534871 1.750000 27 6 0 -2.614881 -8.129942 1.750000 28 6 0 -4.024001 -7.969976 1.750000 29 6 0 -4.352350 -10.364845 1.750000 30 1 0 -2.593417 -11.543050 1.750000 31 1 0 -4.445063 -6.975107 1.750000 32 6 0 0.943433 -3.637460 1.750000 33 6 0 1.740329 -2.718296 1.750000 34 6 0 -1.945285 -3.231181 1.750000 35 6 0 -2.445904 -2.122200 1.750000 36 6 0 -2.984454 -0.802634 1.750000 37 6 0 -4.024001 1.802149 1.750000 38 6 0 -4.381735 -0.598540 1.750000 39 6 0 -2.119421 0.298842 1.750000 40 6 0 -2.634676 1.608169 1.750000 41 6 0 -4.891522 0.702191 1.750000 42 1 0 -5.034988 -1.461737 1.750000 43 1 0 -1.048650 0.142138 1.750000 44 1 0 -4.444591 2.801517 1.750000 45 1 0 1.048650 -0.142138 1.750000 46 1 0 4.444591 -2.801517 1.750000 47 1 0 5.034988 1.461737 1.750000 48 6 0 1.945285 3.231181 1.750000 49 6 0 -1.740329 2.718296 1.750000 50 6 0 -0.943433 3.637460 1.750000 51 6 0 1.378851 4.534912 1.750000 52 6 0 0.306105 7.175007 1.750000 53 6 0 -0.038165 4.733472 1.750000 54 6 0 2.206199 5.656431 1.750000 55 6 0 1.718126 6.977318 1.750000 56 6 0 -0.525775 6.038912 1.750000 57 1 0 3.272605 5.470224 1.750000 58 1 0 -1.602323 6.152066 1.750000 59 6 0 2.614881 8.129942 1.750000 60 6 0 4.352350 10.364845 1.750000 61 6 0 2.080391 9.440131 1.750000 62 6 0 4.024001 7.969976 1.750000 63 6 0 4.889099 9.045808 1.750000 64 6 0 2.981342 10.534871 1.750000 65 1 0 4.445063 6.975107 1.750000 66 1 0 2.593417 11.543050 1.750000 67 6 0 -0.240455 8.529186 1.750000 68 6 0 -1.298953 11.154468 1.750000 69 6 0 -1.639452 8.761275 1.750000 70 6 0 0.632612 9.642696 1.750000 71 6 0 0.066215 10.942482 1.750000 72 6 0 -2.176819 10.032932 1.750000 73 1 0 -2.317310 7.920168 1.750000 74 1 0 0.715502 11.805867 1.750000 75 8 0 5.271506 11.367596 1.750000 76 8 0 6.247839 8.967870 1.750000 77 6 0 6.856693 7.678776 1.750000 78 1 0 6.537243 7.115316 0.861188 79 1 0 6.537243 7.115316 2.638812 80 6 0 8.361448 7.886048 1.750000 81 1 0 8.672586 8.446003 2.637287 82 1 0 8.672586 8.446003 0.862713 83 1 0 8.875098 6.918500 1.750000 84 6 0 4.810816 12.716509 1.750000 85 1 0 4.188924 12.897895 2.638860 86 1 0 4.188924 12.897895 0.861140 87 6 0 6.034137 13.616768 1.750000 88 1 0 5.727769 14.668499 1.750000 89 1 0 6.647603 13.432322 0.862743 90 1 0 6.647603 13.432322 2.637257 91 8 0 -3.504185 10.330708 1.750000 92 8 0 -1.908003 12.370832 1.750000 93 6 0 -4.443705 9.257446 1.750000 94 1 0 -4.290836 8.628210 2.638784 95 1 0 -4.290836 8.628210 0.861216 96 6 0 -1.096510 13.542569 1.750000 97 1 0 -0.448767 13.547544 0.861095 98 1 0 -0.448767 13.547544 2.638905 99 6 0 -2.027915 14.742427 1.750000 100 1 0 -1.446354 15.670756 1.750000 101 1 0 -2.668426 14.732132 2.637236 102 1 0 -2.668426 14.732132 0.862764 103 6 0 -5.833932 9.869107 1.750000 104 1 0 -5.979908 10.492778 2.637362 105 1 0 -6.592523 9.078934 1.750000 106 1 0 -5.979908 10.492778 0.862638 107 8 0 3.504185 -10.330708 1.750000 108 8 0 1.908003 -12.370832 1.750000 109 8 0 -6.247839 -8.967870 1.750000 110 8 0 -5.271506 -11.367596 1.750000 111 6 0 -4.810816 -12.716509 1.750000 112 1 0 -4.188924 -12.897895 2.638860 113 1 0 -4.188924 -12.897895 0.861140 114 6 0 -6.856693 -7.678776 1.750000 115 1 0 -6.537243 -7.115316 2.638812 116 1 0 -6.537243 -7.115316 0.861188 117 6 0 -6.034137 -13.616768 1.750000 118 1 0 -6.647603 -13.432322 2.637257 119 1 0 -5.727769 -14.668499 1.750000 120 1 0 -6.647603 -13.432322 0.862743 121 6 0 -8.361448 -7.886048 1.750000 122 1 0 -8.875098 -6.918500 1.750000 123 1 0 -8.672586 -8.446003 2.637287 124 1 0 -8.672586 -8.446003 0.862713 125 6 0 1.096510 -13.542569 1.750000 126 1 0 0.448767 -13.547544 0.861095 127 1 0 0.448767 -13.547544 2.638905 128 6 0 2.027915 -14.742427 1.750000 129 1 0 2.668426 -14.732132 0.862764 130 1 0 1.446354 -15.670756 1.750000 131 1 0 2.668426 -14.732132 2.637236 132 6 0 4.443705 -9.257446 1.750000 133 1 0 4.290836 -8.628210 2.638784 134 1 0 4.290836 -8.628210 0.861216 135 6 0 5.833932 -9.869107 1.750000 136 1 0 6.592523 -9.078934 1.750000 137 1 0 5.979908 -10.492778 0.862638 138 1 0 5.979908 -10.492778 2.637362 139 8 0 6.221335 -1.008843 1.750000 140 8 0 -6.221335 1.008843 1.750000 141 6 0 -7.173771 -0.054018 1.750000 142 1 0 -7.028765 -0.684841 2.638742 143 1 0 -7.028765 -0.684841 0.861258 144 6 0 -8.557072 0.573186 1.750000 145 1 0 -8.696637 1.198187 2.637564 146 1 0 -9.324948 -0.207956 1.750000 147 1 0 -8.696637 1.198187 0.862436 148 6 0 7.173771 0.054018 1.750000 149 1 0 7.028765 0.684841 0.861258 150 1 0 7.028765 0.684841 2.638742 151 6 0 8.557072 -0.573186 1.750000 152 1 0 9.324948 0.207956 1.750000 153 1 0 8.696637 -1.198187 0.862436 154 1 0 8.696637 -1.198187 2.637564 155 6 0 1.889394 -1.005704 -1.750000 156 6 0 1.925759 -2.412297 -1.750000 157 6 0 3.164953 -3.069755 -1.750000 158 6 0 4.356364 -2.332842 -1.750000 159 6 0 4.322196 -0.936198 -1.750000 160 6 0 3.078986 -0.266514 -1.750000 161 6 0 3.024233 1.157667 -1.750000 162 1 0 -0.598440 -6.329078 -1.750000 163 6 0 -1.571363 -5.854547 -1.750000 164 6 0 -4.007763 -4.560742 -1.750000 165 6 0 -2.741642 -6.637607 -1.750000 166 6 0 -1.583079 -4.461062 -1.750000 167 6 0 -2.846728 -3.789829 -1.750000 168 6 0 -4.000894 -5.968901 -1.750000 169 1 0 -4.946170 -4.021032 -1.750000 170 6 0 -2.691199 -8.097054 -1.750000 171 6 0 -2.594436 -10.926039 -1.750000 172 6 0 -1.455951 -8.793631 -1.750000 173 6 0 -3.892457 -8.844804 -1.750000 174 6 0 -3.804771 -10.259922 -1.750000 175 6 0 -1.385925 -10.172388 -1.750000 176 1 0 -0.531298 -8.235090 -1.750000 177 1 0 -4.710196 -10.849170 -1.750000 178 6 0 -5.183643 -8.159286 -1.750000 179 6 0 -7.688099 -6.828109 -1.750000 180 6 0 -6.404683 -8.879862 -1.750000 181 6 0 -5.237788 -6.745305 -1.750000 182 6 0 -6.507216 -6.113039 -1.750000 183 6 0 -7.634857 -8.251177 -1.750000 184 1 0 -6.384971 -9.959918 -1.750000 185 1 0 -6.562620 -5.034156 -1.750000 186 6 0 -0.357548 -3.740767 -1.750000 187 6 0 0.705663 -3.149590 -1.750000 188 6 0 -2.933099 -2.370991 -1.750000 189 6 0 -3.024233 -1.157667 -1.750000 190 6 0 -3.078986 0.266514 -1.750000 191 6 0 -3.164953 3.069755 -1.750000 192 6 0 -4.322196 0.936198 -1.750000 193 6 0 -1.889394 1.005704 -1.750000 194 6 0 -1.925759 2.412297 -1.750000 195 6 0 -4.356364 2.332842 -1.750000 196 1 0 -5.231284 0.348484 -1.750000 197 1 0 -0.936795 0.492226 -1.750000 198 1 0 -3.218374 4.152704 -1.750000 199 1 0 0.936795 -0.492226 -1.750000 200 1 0 3.218374 -4.152704 -1.750000 201 1 0 5.231284 -0.348484 -1.750000 202 6 0 2.933099 2.370991 -1.750000 203 6 0 -0.705663 3.149590 -1.750000 204 6 0 0.357548 3.740767 -1.750000 205 6 0 2.846728 3.789829 -1.750000 206 6 0 2.741642 6.637607 -1.750000 207 6 0 1.583079 4.461062 -1.750000 208 6 0 4.007763 4.560742 -1.750000 209 6 0 4.000894 5.968901 -1.750000 210 6 0 1.571363 5.854547 -1.750000 211 1 0 4.946170 4.021032 -1.750000 212 1 0 0.598440 6.329078 -1.750000 213 6 0 5.237788 6.745305 -1.750000 214 6 0 7.634857 8.251177 -1.750000 215 6 0 5.183643 8.159286 -1.750000 216 6 0 6.507216 6.113039 -1.750000 217 6 0 7.688099 6.828109 -1.750000 218 6 0 6.404683 8.879862 -1.750000 219 1 0 6.562620 5.034156 -1.750000 220 1 0 6.384971 9.959918 -1.750000 221 6 0 2.691199 8.097054 -1.750000 222 6 0 2.594436 10.926039 -1.750000 223 6 0 1.455951 8.793631 -1.750000 224 6 0 3.892457 8.844804 -1.750000 225 6 0 3.804771 10.259922 -1.750000 226 6 0 1.385925 10.172388 -1.750000 227 1 0 0.531298 8.235090 -1.750000 228 1 0 4.710196 10.849170 -1.750000 229 8 0 8.841542 8.879085 -1.750000 230 8 0 8.938241 6.290155 -1.750000 231 6 0 9.069480 4.870562 -1.750000 232 1 0 8.576580 4.450341 -2.638812 233 1 0 8.576580 4.450341 -0.861188 234 6 0 10.554378 4.550678 -1.750000 235 1 0 11.038268 4.970448 -0.862713 236 1 0 11.038268 4.970448 -2.637287 237 1 0 10.706130 3.465801 -1.750000 238 6 0 8.869991 10.304214 -1.750000 239 1 0 8.347641 10.687360 -0.861140 240 1 0 8.347641 10.687360 -2.638860 241 6 0 10.327443 10.731780 -1.750000 242 1 0 10.399264 11.824868 -1.750000 243 1 0 10.840828 10.348639 -2.637257 244 1 0 10.840828 10.348639 -0.862743 245 8 0 0.240454 10.906192 -1.750000 246 8 0 2.438137 12.277355 -1.750000 247 6 0 -1.009483 10.218990 -1.750000 248 1 0 -1.081046 9.575418 -0.861216 249 1 0 -1.081046 9.575418 -2.638784 250 6 0 3.601449 13.100880 -1.750000 251 1 0 4.211830 12.884015 -2.638905 252 1 0 4.211830 12.884015 -0.861095 253 6 0 3.136591 14.546938 -1.750000 254 1 0 4.000586 15.220376 -1.750000 255 1 0 2.531186 14.756331 -0.862764 256 1 0 2.531186 14.756331 -2.637236 257 6 0 -2.106669 11.269250 -1.750000 258 1 0 -2.030534 11.905235 -0.862638 259 1 0 -3.089767 10.786183 -1.750000 260 1 0 -2.030534 11.905235 -2.637362 261 8 0 -0.240454 -10.906192 -1.750000 262 8 0 -2.438137 -12.277355 -1.750000 263 8 0 -8.938241 -6.290155 -1.750000 264 8 0 -8.841542 -8.879085 -1.750000 265 6 0 -8.869991 -10.304214 -1.750000 266 1 0 -8.347641 -10.687360 -0.861140 267 1 0 -8.347641 -10.687360 -2.638860 268 6 0 -9.069480 -4.870562 -1.750000 269 1 0 -8.576580 -4.450341 -0.861188 270 1 0 -8.576580 -4.450341 -2.638812 271 6 0 -10.327443 -10.731780 -1.750000 272 1 0 -10.840828 -10.348639 -0.862743 273 1 0 -10.399264 -11.824868 -1.750000 274 1 0 -10.840828 -10.348639 -2.637257 275 6 0 -10.554378 -4.550678 -1.750000 276 1 0 -10.706130 -3.465801 -1.750000 277 1 0 -11.038268 -4.970448 -0.862713 278 1 0 -11.038268 -4.970448 -2.637287 279 6 0 -3.601449 -13.100880 -1.750000 280 1 0 -4.211830 -12.884015 -2.638905 281 1 0 -4.211830 -12.884015 -0.861095 282 6 0 -3.136591 -14.546938 -1.750000 283 1 0 -2.531186 -14.756331 -2.637236 284 1 0 -4.000586 -15.220376 -1.750000 285 1 0 -2.531186 -14.756331 -0.862764 286 6 0 1.009483 -10.218990 -1.750000 287 1 0 1.081046 -9.575418 -0.861216 288 1 0 1.081046 -9.575418 -2.638784 289 6 0 2.106669 -11.269250 -1.750000 290 1 0 3.089767 -10.786183 -1.750000 291 1 0 2.030534 -11.905235 -2.637362 292 1 0 2.030534 -11.905235 -0.862638 293 8 0 5.501098 -3.075824 -1.750000 294 8 0 -5.501098 3.075824 -1.750000 295 6 0 -6.759615 2.402814 -1.750000 296 1 0 -6.839108 1.760439 -0.861258 297 1 0 -6.839108 1.760439 -2.638742 298 6 0 -7.844977 3.465310 -1.750000 299 1 0 -7.762361 4.100352 -0.862436 300 1 0 -8.833710 2.993906 -1.750000 301 1 0 -7.762361 4.100352 -2.637564 302 6 0 6.759615 -2.402814 -1.750000 303 1 0 6.839108 -1.760439 -2.638742 304 1 0 6.839108 -1.760439 -0.861258 305 6 0 7.844977 -3.465310 -1.750000 306 1 0 8.833710 -2.993906 -1.750000 307 1 0 7.762361 -4.100352 -2.637564 308 1 0 7.762361 -4.100352 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 25 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636663 -1.379343 1.750000 2 6 0 -2.955736 -0.889577 1.750000 3 6 0 -4.027175 -1.795045 1.750000 4 6 0 -3.786634 -3.175132 1.750000 5 6 0 -2.477612 -3.663235 1.750000 6 6 0 -1.393331 -2.758589 1.750000 7 6 0 -0.051089 -3.237834 1.750000 8 1 0 -5.651646 2.911058 1.750000 9 6 0 -4.849095 3.637468 1.750000 10 6 0 -2.741441 5.417290 1.750000 11 6 0 -5.140334 5.015117 1.750000 12 6 0 -3.551362 3.129703 1.750000 13 6 0 -2.458036 4.052742 1.750000 14 6 0 -4.050990 5.935016 1.750000 15 1 0 -1.891240 6.087405 1.750000 16 6 0 -6.513703 5.511488 1.750000 17 6 0 -9.175461 6.474593 1.750000 18 6 0 -7.619982 4.624242 1.750000 19 6 0 -6.760639 6.904748 1.750000 20 6 0 -8.106726 7.350053 1.750000 21 6 0 -8.925748 5.072404 1.750000 22 1 0 -7.445714 3.558136 1.750000 23 1 0 -8.316651 8.409741 1.750000 24 6 0 -5.643805 7.848029 1.750000 25 6 0 -3.476134 9.677109 1.750000 26 6 0 -5.858155 9.249537 1.750000 27 6 0 -4.311257 7.372017 1.750000 28 6 0 -3.251947 8.314923 1.750000 29 6 0 -4.816780 10.157341 1.750000 30 1 0 -6.867954 9.633225 1.750000 31 1 0 -2.229954 7.964798 1.750000 32 6 0 -3.338944 1.724132 1.750000 33 6 0 -3.185954 0.517276 1.750000 34 6 0 -1.108985 3.604833 1.750000 35 6 0 0.051089 3.237834 1.750000 36 6 0 1.393331 2.758589 1.750000 37 6 0 4.027175 1.795045 1.750000 38 6 0 2.477612 3.663235 1.750000 39 6 0 1.636663 1.379343 1.750000 40 6 0 2.955736 0.889577 1.750000 41 6 0 3.786634 3.175132 1.750000 42 1 0 2.270473 4.725751 1.750000 43 1 0 0.805527 0.686292 1.750000 44 1 0 5.052204 1.441566 1.750000 45 1 0 -0.805527 -0.686292 1.750000 46 1 0 -5.052204 -1.441566 1.750000 47 1 0 -2.270473 -4.725751 1.750000 48 6 0 1.108985 -3.604833 1.750000 49 6 0 3.185954 -0.517276 1.750000 50 6 0 3.338944 -1.724132 1.750000 51 6 0 2.458036 -4.052742 1.750000 52 6 0 5.140334 -5.015117 1.750000 53 6 0 3.551362 -3.129703 1.750000 54 6 0 2.741441 -5.417290 1.750000 55 6 0 4.050990 -5.935016 1.750000 56 6 0 4.849095 -3.637468 1.750000 57 1 0 1.891240 -6.087405 1.750000 58 1 0 5.651646 -2.911058 1.750000 59 6 0 4.311257 -7.372017 1.750000 60 6 0 4.816780 -10.157341 1.750000 61 6 0 5.643805 -7.848029 1.750000 62 6 0 3.251947 -8.314923 1.750000 63 6 0 3.476134 -9.677109 1.750000 64 6 0 5.858155 -9.249537 1.750000 65 1 0 2.229954 -7.964798 1.750000 66 1 0 6.867954 -9.633225 1.750000 67 6 0 6.513703 -5.511488 1.750000 68 6 0 9.175461 -6.474593 1.750000 69 6 0 7.619982 -4.624242 1.750000 70 6 0 6.760639 -6.904748 1.750000 71 6 0 8.106726 -7.350053 1.750000 72 6 0 8.925748 -5.072404 1.750000 73 1 0 7.445714 -3.558136 1.750000 74 1 0 8.316651 -8.409741 1.750000 75 8 0 4.950463 -11.511035 1.750000 76 8 0 2.511539 -10.637216 1.750000 77 6 0 1.145088 -10.230670 1.750000 78 1 0 0.938509 -9.616781 0.861188 79 1 0 0.938509 -9.616781 2.638812 80 6 0 0.295523 -11.489832 1.750000 81 1 0 0.505037 -12.095192 2.637287 82 1 0 0.505037 -12.095192 0.862713 83 1 0 -0.767893 -11.226903 1.750000 84 6 0 6.262618 -12.067857 1.750000 85 1 0 6.812651 -11.725638 2.638860 86 1 0 6.812651 -11.725638 0.861140 87 6 0 6.117019 -13.579737 1.750000 88 1 0 7.104846 -14.053234 1.750000 89 1 0 5.570328 -13.913639 0.862743 90 1 0 5.570328 -13.913639 2.637257 91 8 0 10.033165 -4.282341 1.750000 92 8 0 10.487866 -6.832468 1.750000 93 6 0 9.860546 -2.866434 1.750000 94 1 0 9.289845 -2.560483 2.638784 95 1 0 9.289845 -2.560483 0.861216 96 6 0 10.819256 -8.218711 1.750000 97 1 0 10.390794 -8.704525 0.861095 98 1 0 10.390794 -8.704525 2.638905 99 6 0 12.334439 -8.325456 1.750000 100 1 0 12.637926 -9.378025 1.750000 101 1 0 12.754114 -7.841479 2.637236 102 1 0 12.754114 -7.841479 0.862764 103 6 0 11.243712 -2.238968 1.750000 104 1 0 11.805670 -2.546340 2.637362 105 1 0 11.161248 -1.146708 1.750000 106 1 0 11.805670 -2.546340 0.862638 107 8 0 -10.033165 4.282341 1.750000 108 8 0 -10.487866 6.832468 1.750000 109 8 0 -2.511539 10.637216 1.750000 110 8 0 -4.950463 11.511035 1.750000 111 6 0 -6.262618 12.067857 1.750000 112 1 0 -6.812651 11.725638 2.638860 113 1 0 -6.812651 11.725638 0.861140 114 6 0 -1.145088 10.230670 1.750000 115 1 0 -0.938509 9.616781 2.638812 116 1 0 -0.938509 9.616781 0.861188 117 6 0 -6.117019 13.579737 1.750000 118 1 0 -5.570328 13.913639 2.637257 119 1 0 -7.104846 14.053234 1.750000 120 1 0 -5.570328 13.913639 0.862743 121 6 0 -0.295523 11.489832 1.750000 122 1 0 0.767893 11.226903 1.750000 123 1 0 -0.505037 12.095192 2.637287 124 1 0 -0.505037 12.095192 0.862713 125 6 0 -10.819256 8.218711 1.750000 126 1 0 -10.390794 8.704525 0.861095 127 1 0 -10.390794 8.704525 2.638905 128 6 0 -12.334439 8.325456 1.750000 129 1 0 -12.754114 7.841479 0.862764 130 1 0 -12.637926 9.378025 1.750000 131 1 0 -12.754114 7.841479 2.637236 132 6 0 -9.860546 2.866434 1.750000 133 1 0 -9.289845 2.560483 2.638784 134 1 0 -9.289845 2.560483 0.861216 135 6 0 -11.243712 2.238968 1.750000 136 1 0 -11.161248 1.146708 1.750000 137 1 0 -11.805670 2.546340 0.862638 138 1 0 -11.805670 2.546340 2.637362 139 8 0 -4.902294 -3.961095 1.750000 140 8 0 4.902294 3.961095 1.750000 141 6 0 4.746042 5.379684 1.750000 142 1 0 4.179403 5.692551 2.638742 143 1 0 4.179403 5.692551 0.861258 144 6 0 6.136164 5.991621 1.750000 145 1 0 6.694834 5.678585 2.637564 146 1 0 6.066623 7.084772 1.750000 147 1 0 6.694834 5.678585 0.862436 148 6 0 -4.746042 -5.379684 1.750000 149 1 0 -4.179403 -5.692551 0.861258 150 1 0 -4.179403 -5.692551 2.638742 151 6 0 -6.136164 -5.991621 1.750000 152 1 0 -6.066623 -7.084772 1.750000 153 1 0 -6.694834 -5.678585 0.862436 154 1 0 -6.694834 -5.678585 2.637564 155 6 0 -2.066256 -0.558426 -1.750000 156 6 0 -3.054759 0.442917 -1.750000 157 6 0 -4.408479 0.075095 -1.750000 158 6 0 -4.773725 -1.277346 -1.750000 159 6 0 -3.793629 -2.272934 -1.750000 160 6 0 -2.428617 -1.911284 -1.750000 161 6 0 -1.414670 -2.912883 -1.750000 162 1 0 -3.891864 5.026803 -1.750000 163 6 0 -2.857512 5.345982 -1.750000 164 6 0 -0.195143 6.068315 -1.750000 165 6 0 -2.539245 6.717638 -1.750000 166 6 0 -1.895957 4.337345 -1.750000 167 6 0 -0.514975 4.711843 -1.750000 168 6 0 -1.163198 7.090973 -1.750000 169 1 0 0.858603 6.316335 -1.750000 170 6 0 -3.574165 7.747915 -1.750000 171 6 0 -5.579510 9.745691 -1.750000 172 6 0 -4.951760 7.411330 -1.750000 173 6 0 -3.209147 9.114996 -1.750000 174 6 0 -4.240923 10.087461 -1.750000 175 6 0 -5.945785 8.369344 -1.750000 176 1 0 -5.244375 6.371461 -1.750000 177 1 0 -3.983336 11.136583 -1.750000 178 6 0 -1.798304 9.497905 -1.750000 179 6 0 0.939276 10.239516 -1.750000 180 6 0 -1.400269 10.858690 -1.750000 181 6 0 -0.791776 8.503332 -1.750000 182 6 0 0.566773 8.910212 -1.750000 183 6 0 -0.072807 11.241337 -1.750000 184 1 0 -2.153303 11.633190 -1.750000 185 1 0 1.345045 8.160978 -1.750000 186 6 0 -2.297461 2.973693 -1.750000 187 6 0 -2.668844 1.815254 -1.750000 188 6 0 0.518386 3.735765 -1.750000 189 6 0 1.414670 2.912883 -1.750000 190 6 0 2.428617 1.911284 -1.750000 191 6 0 4.408479 -0.075095 -1.750000 192 6 0 3.793629 2.272934 -1.750000 193 6 0 2.066256 0.558426 -1.750000 194 6 0 3.054759 -0.442917 -1.750000 195 6 0 4.773725 1.277346 -1.750000 196 1 0 4.054936 3.323442 -1.750000 197 1 0 1.020095 0.281561 -1.750000 198 1 0 5.188084 -0.828651 -1.750000 199 1 0 -1.020095 -0.281561 -1.750000 200 1 0 -5.188084 0.828651 -1.750000 201 1 0 -4.054936 -3.323442 -1.750000 202 6 0 -0.518386 -3.735765 -1.750000 203 6 0 2.668844 -1.815254 -1.750000 204 6 0 2.297461 -2.973693 -1.750000 205 6 0 0.514975 -4.711843 -1.750000 206 6 0 2.539245 -6.717638 -1.750000 207 6 0 1.895957 -4.337345 -1.750000 208 6 0 0.195143 -6.068315 -1.750000 209 6 0 1.163198 -7.090973 -1.750000 210 6 0 2.857512 -5.345982 -1.750000 211 1 0 -0.858603 -6.316335 -1.750000 212 1 0 3.891864 -5.026803 -1.750000 213 6 0 0.791776 -8.503332 -1.750000 214 6 0 0.072807 -11.241337 -1.750000 215 6 0 1.798304 -9.497905 -1.750000 216 6 0 -0.566773 -8.910212 -1.750000 217 6 0 -0.939276 -10.239516 -1.750000 218 6 0 1.400269 -10.858690 -1.750000 219 1 0 -1.345045 -8.160978 -1.750000 220 1 0 2.153303 -11.633190 -1.750000 221 6 0 3.574165 -7.747915 -1.750000 222 6 0 5.579510 -9.745691 -1.750000 223 6 0 4.951760 -7.411330 -1.750000 224 6 0 3.209147 -9.114996 -1.750000 225 6 0 4.240923 -10.087461 -1.750000 226 6 0 5.945785 -8.369344 -1.750000 227 1 0 5.244375 -6.371461 -1.750000 228 1 0 3.983336 -11.136583 -1.750000 229 8 0 -0.378131 -12.524697 -1.750000 230 8 0 -2.219255 -10.702014 -1.750000 231 6 0 -3.285866 -9.756071 -1.750000 232 1 0 -3.213649 -9.112394 -2.638812 233 1 0 -3.213649 -9.112394 -0.861188 234 6 0 -4.587978 -10.538217 -1.750000 235 1 0 -4.653930 -11.175404 -0.862713 236 1 0 -4.653930 -11.175404 -2.637287 237 1 0 -5.440642 -9.850504 -1.750000 238 6 0 0.575762 -13.583890 -1.750000 239 1 0 1.218890 -13.506187 -0.861140 240 1 0 1.218890 -13.506187 -2.638860 241 6 0 -0.195143 -14.892586 -1.750000 242 1 0 0.500024 -15.739193 -1.750000 243 1 0 -0.831726 -14.964161 -2.637257 244 1 0 -0.831726 -14.964161 -0.862743 245 8 0 7.283340 -8.121318 -1.750000 246 8 0 6.617709 -10.624683 -1.750000 247 6 0 7.725282 -6.765118 -1.750000 248 1 0 7.337352 -6.246644 -0.861216 249 1 0 7.337352 -6.246644 -2.638784 250 6 0 6.332198 -12.021097 -1.750000 251 1 0 5.738566 -12.280318 -2.638905 252 1 0 5.738566 -12.280318 -0.861095 253 6 0 7.660308 -12.758184 -1.750000 254 1 0 7.490526 -13.840395 -1.750000 255 1 0 8.245201 -12.496914 -0.862764 256 1 0 8.245201 -12.496914 -2.637236 257 6 0 9.244035 -6.780992 -1.750000 258 1 0 9.623441 -7.297060 -0.862638 259 1 0 9.630907 -5.756217 -1.750000 260 1 0 9.623441 -7.297060 -2.637362 261 8 0 -7.283340 8.121318 -1.750000 262 8 0 -6.617709 10.624683 -1.750000 263 8 0 2.219255 10.702014 -1.750000 264 8 0 0.378131 12.524697 -1.750000 265 6 0 -0.575762 13.583890 -1.750000 266 1 0 -1.218890 13.506187 -0.861140 267 1 0 -1.218890 13.506187 -2.638860 268 6 0 3.285866 9.756071 -1.750000 269 1 0 3.213649 9.112394 -0.861188 270 1 0 3.213649 9.112394 -2.638812 271 6 0 0.195143 14.892586 -1.750000 272 1 0 0.831726 14.964161 -0.862743 273 1 0 -0.500024 15.739193 -1.750000 274 1 0 0.831726 14.964161 -2.637257 275 6 0 4.587978 10.538217 -1.750000 276 1 0 5.440642 9.850504 -1.750000 277 1 0 4.653930 11.175404 -0.862713 278 1 0 4.653930 11.175404 -2.637287 279 6 0 -6.332198 12.021097 -1.750000 280 1 0 -5.738566 12.280318 -2.638905 281 1 0 -5.738566 12.280318 -0.861095 282 6 0 -7.660308 12.758184 -1.750000 283 1 0 -8.245201 12.496914 -2.637236 284 1 0 -7.490526 13.840395 -1.750000 285 1 0 -8.245201 12.496914 -0.862764 286 6 0 -7.725282 6.765118 -1.750000 287 1 0 -7.337352 6.246644 -0.861216 288 1 0 -7.337352 6.246644 -2.638784 289 6 0 -9.244035 6.780992 -1.750000 290 1 0 -9.630907 5.756217 -1.750000 291 1 0 -9.623441 7.297060 -2.637362 292 1 0 -9.623441 7.297060 -0.862638 293 8 0 -6.117019 -1.518172 -1.750000 294 8 0 6.117019 1.518172 -1.750000 295 6 0 6.574927 2.869886 -1.750000 296 1 0 6.193602 3.392911 -0.861258 297 1 0 6.193602 3.392911 -2.638742 298 6 0 8.093422 2.836998 -1.750000 299 1 0 8.467454 2.317187 -0.862436 300 1 0 8.492382 3.857119 -1.750000 301 1 0 8.467454 2.317187 -2.637564 302 6 0 -6.574927 -2.869886 -1.750000 303 1 0 -6.193602 -3.392911 -2.638742 304 1 0 -6.193602 -3.392911 -0.861258 305 6 0 -8.093422 -2.836998 -1.750000 306 1 0 -8.492382 -3.857119 -1.750000 307 1 0 -8.467454 -2.317187 -2.637564 308 1 0 -8.467454 -2.317187 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 30 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108392 -0.368692 1.750000 2 6 0 2.580114 -1.694325 1.750000 3 6 0 3.962272 -1.934095 1.750000 4 6 0 4.865656 -0.863394 1.750000 5 6 0 4.399115 0.453467 1.750000 6 6 0 3.009339 0.703607 1.750000 7 6 0 2.514674 2.040244 1.750000 8 1 0 1.398220 -6.201640 1.750000 9 6 0 0.325998 -6.052985 1.750000 10 6 0 -2.391850 -5.580464 1.750000 11 6 0 -0.542958 -7.160979 1.750000 12 6 0 -0.118222 -4.732149 1.750000 13 6 0 -1.527905 -4.486888 1.750000 14 6 0 -1.947678 -6.916754 1.750000 15 1 0 -3.451523 -5.359131 1.750000 16 6 0 -0.041430 -8.532474 1.750000 17 6 0 0.929767 -11.191290 1.750000 18 6 0 1.349137 -8.810651 1.750000 19 6 0 -0.950804 -9.616536 1.750000 20 6 0 -0.427653 -10.934322 1.750000 21 6 0 1.844202 -10.099366 1.750000 22 1 0 2.054410 -7.992395 1.750000 23 1 0 -1.105108 -11.775788 1.750000 24 6 0 -2.391101 -9.366255 1.750000 25 6 0 -5.185250 -8.879365 1.750000 26 6 0 -3.327724 -10.430636 1.750000 27 6 0 -2.882019 -8.039125 1.750000 28 6 0 -4.285085 -7.832697 1.750000 29 6 0 -4.692367 -10.215412 1.750000 30 1 0 -2.973316 -11.451079 1.750000 31 1 0 -4.673053 -6.824462 1.750000 32 6 0 0.822758 -3.666640 1.750000 33 6 0 1.649583 -2.774302 1.750000 34 6 0 -2.050962 -3.165157 1.750000 35 6 0 -2.514674 -2.040244 1.750000 36 6 0 -3.009339 -0.703607 1.750000 37 6 0 -3.962272 1.934095 1.750000 38 6 0 -4.399115 -0.453467 1.750000 39 6 0 -2.108392 0.368692 1.750000 40 6 0 -2.580114 1.694325 1.750000 41 6 0 -4.865656 0.863394 1.750000 42 1 0 -5.080527 -1.294613 1.750000 43 1 0 -1.043382 0.176702 1.750000 44 1 0 -4.349619 2.946811 1.750000 45 1 0 1.043382 -0.176702 1.750000 46 1 0 4.349619 -2.946811 1.750000 47 1 0 5.080527 1.294613 1.750000 48 6 0 2.050962 3.165157 1.750000 49 6 0 -1.649583 2.774302 1.750000 50 6 0 -0.822758 3.666640 1.750000 51 6 0 1.527905 4.486888 1.750000 52 6 0 0.542958 7.160979 1.750000 53 6 0 0.118222 4.732149 1.750000 54 6 0 2.391850 5.580464 1.750000 55 6 0 1.947678 6.916754 1.750000 56 6 0 -0.325998 6.052985 1.750000 57 1 0 3.451523 5.359131 1.750000 58 1 0 -1.398220 6.201640 1.750000 59 6 0 2.882019 8.039125 1.750000 60 6 0 4.692367 10.215412 1.750000 61 6 0 2.391101 9.366255 1.750000 62 6 0 4.285085 7.832697 1.750000 63 6 0 5.185250 8.879365 1.750000 64 6 0 3.327724 10.430636 1.750000 65 1 0 4.673053 6.824462 1.750000 66 1 0 2.973316 11.451079 1.750000 67 6 0 0.041430 8.532474 1.750000 68 6 0 -0.929767 11.191290 1.750000 69 6 0 -1.349137 8.810651 1.750000 70 6 0 0.950804 9.616536 1.750000 71 6 0 0.427653 10.934322 1.750000 72 6 0 -1.844202 10.099366 1.750000 73 1 0 -2.054410 7.992395 1.750000 74 1 0 1.105108 11.775788 1.750000 75 8 0 5.644147 11.187253 1.750000 76 8 0 6.540675 8.756584 1.750000 77 6 0 7.106612 7.448081 1.750000 78 1 0 6.768723 6.895481 0.861188 79 1 0 6.768723 6.895481 2.638812 80 6 0 8.617393 7.605532 1.750000 81 1 0 8.946859 8.154903 2.637287 82 1 0 8.946859 8.154903 0.862713 83 1 0 9.098800 6.621544 1.750000 84 6 0 5.228269 12.550648 1.750000 85 1 0 4.612708 12.752479 2.638860 86 1 0 4.612708 12.752479 0.861140 87 6 0 6.480661 13.410004 1.750000 88 1 0 6.209203 14.471282 1.750000 89 1 0 7.087699 13.205393 0.862743 90 1 0 7.087699 13.205393 2.637257 91 8 0 -3.161007 10.440827 1.750000 92 8 0 -1.498303 12.427109 1.750000 93 6 0 -4.135468 9.399187 1.750000 94 1 0 -4.003470 8.765245 2.638784 95 1 0 -4.003470 8.765245 0.861216 96 6 0 -0.648545 13.571400 1.750000 97 1 0 -0.000992 13.554975 0.861095 98 1 0 -0.000992 13.554975 2.638905 99 6 0 -1.539805 14.801371 1.750000 100 1 0 -0.927896 15.709982 1.750000 101 1 0 -2.180307 14.812240 2.637236 102 1 0 -2.180307 14.812240 0.862764 103 6 0 -5.504731 10.056440 1.750000 104 1 0 -5.630025 10.684592 2.637362 105 1 0 -6.289010 9.291757 1.750000 106 1 0 -5.630025 10.684592 0.862638 107 8 0 3.161007 -10.440827 1.750000 108 8 0 1.498303 -12.427109 1.750000 109 8 0 -6.540675 -8.756584 1.750000 110 8 0 -5.644147 -11.187253 1.750000 111 6 0 -5.228269 -12.550648 1.750000 112 1 0 -4.612708 -12.752479 2.638860 113 1 0 -4.612708 -12.752479 0.861140 114 6 0 -7.106612 -7.448081 1.750000 115 1 0 -6.768723 -6.895481 2.638812 116 1 0 -6.768723 -6.895481 0.861188 117 6 0 -6.480661 -13.410004 1.750000 118 1 0 -7.087699 -13.205393 2.637257 119 1 0 -6.209203 -14.471282 1.750000 120 1 0 -7.087699 -13.205393 0.862743 121 6 0 -8.617393 -7.605532 1.750000 122 1 0 -9.098800 -6.621544 1.750000 123 1 0 -8.946859 -8.154903 2.637287 124 1 0 -8.946859 -8.154903 0.862713 125 6 0 0.648545 -13.571400 1.750000 126 1 0 0.000992 -13.554975 0.861095 127 1 0 0.000992 -13.554975 2.638905 128 6 0 1.539805 -14.801371 1.750000 129 1 0 2.180307 -14.812240 0.862764 130 1 0 0.927896 -15.709982 1.750000 131 1 0 2.180307 -14.812240 2.637236 132 6 0 4.135468 -9.399187 1.750000 133 1 0 4.003470 -8.765245 2.638784 134 1 0 4.003470 -8.765245 0.861216 135 6 0 5.504731 -10.056440 1.750000 136 1 0 6.289010 -9.291757 1.750000 137 1 0 5.630025 -10.684592 0.862638 138 1 0 5.630025 -10.684592 2.637362 139 8 0 6.184613 -1.213808 1.750000 140 8 0 -6.184613 1.213808 1.750000 141 6 0 -7.171641 0.182990 1.750000 142 1 0 -7.047552 -0.452278 2.638742 143 1 0 -7.047552 -0.452278 0.861258 144 6 0 -8.533468 0.855548 1.750000 145 1 0 -8.652309 1.484818 2.637564 146 1 0 -9.326729 0.100199 1.750000 147 1 0 -8.652309 1.484818 0.862436 148 6 0 7.171641 -0.182990 1.750000 149 1 0 7.047552 0.452278 0.861258 150 1 0 7.047552 0.452278 2.638742 151 6 0 8.533468 -0.855548 1.750000 152 1 0 9.326729 -0.100199 1.750000 153 1 0 8.652309 -1.484818 0.862436 154 1 0 8.652309 -1.484818 2.637564 155 6 0 1.641575 -1.373493 -1.750000 156 6 0 1.387281 -2.757386 -1.750000 157 6 0 2.464381 -3.656111 -1.750000 158 6 0 3.782085 -3.180549 -1.750000 159 6 0 4.036479 -1.806844 -1.750000 160 6 0 2.957968 -0.895328 -1.750000 161 6 0 3.197894 0.509566 -1.750000 162 1 0 -1.889926 -6.069888 -1.750000 163 6 0 -2.744170 -5.405038 -1.750000 164 6 0 -4.861635 -3.636899 -1.750000 165 6 0 -4.050705 -5.930111 -1.750000 166 6 0 -2.468458 -4.039050 -1.750000 167 6 0 -3.566649 -3.121807 -1.750000 168 6 0 -5.145115 -5.016246 -1.750000 169 1 0 -5.668672 -2.915382 -1.750000 170 6 0 -4.302116 -7.368625 -1.750000 171 6 0 -4.790443 -10.156825 -1.750000 172 6 0 -3.236939 -8.304816 -1.750000 173 6 0 -5.631688 -7.852762 -1.750000 174 6 0 -5.837520 -9.255574 -1.750000 175 6 0 -3.452557 -9.668408 -1.750000 176 1 0 -2.217026 -7.948822 -1.750000 177 1 0 -6.844945 -9.645577 -1.750000 178 6 0 -6.753882 -6.915864 -1.750000 179 6 0 -8.930241 -5.097130 -1.750000 180 6 0 -8.097212 -7.369333 -1.750000 181 6 0 -6.515464 -5.521077 -1.750000 182 6 0 -7.627342 -4.640772 -1.750000 183 6 0 -9.171415 -6.500622 -1.750000 184 1 0 -8.300507 -8.430267 -1.750000 185 1 0 -7.459213 -3.573631 -1.750000 186 6 0 -1.120791 -3.586782 -1.750000 187 6 0 0.041430 -3.227408 -1.750000 188 6 0 -3.358764 -1.715625 -1.750000 189 6 0 -3.197894 -0.509566 -1.750000 190 6 0 -2.957968 0.895328 -1.750000 191 6 0 -2.464381 3.656111 -1.750000 192 6 0 -4.036479 1.806844 -1.750000 193 6 0 -1.641575 1.373493 -1.750000 194 6 0 -1.387281 2.757386 -1.750000 195 6 0 -3.782085 3.180549 -1.750000 196 1 0 -5.047172 1.419096 -1.750000 197 1 0 -0.815245 0.674719 -1.750000 198 1 0 -2.293475 4.726823 -1.750000 199 1 0 0.815245 -0.674719 -1.750000 200 1 0 2.293475 -4.726823 -1.750000 201 1 0 5.047172 -1.419096 -1.750000 202 6 0 3.358764 1.715625 -1.750000 203 6 0 -0.041430 3.227408 -1.750000 204 6 0 1.120791 3.586782 -1.750000 205 6 0 3.566649 3.121807 -1.750000 206 6 0 4.050705 5.930111 -1.750000 207 6 0 2.468458 4.039050 -1.750000 208 6 0 4.861635 3.636899 -1.750000 209 6 0 5.145115 5.016246 -1.750000 210 6 0 2.744170 5.405038 -1.750000 211 1 0 5.668672 2.915382 -1.750000 212 1 0 1.889926 6.069888 -1.750000 213 6 0 6.515464 5.521077 -1.750000 214 6 0 9.171415 6.500622 -1.750000 215 6 0 6.753882 6.915864 -1.750000 216 6 0 7.627342 4.640772 -1.750000 217 6 0 8.930241 5.097130 -1.750000 218 6 0 8.097212 7.369333 -1.750000 219 1 0 7.459213 3.573631 -1.750000 220 1 0 8.300507 8.430267 -1.750000 221 6 0 4.302116 7.368625 -1.750000 222 6 0 4.790443 10.156825 -1.750000 223 6 0 3.236939 8.304816 -1.750000 224 6 0 5.631688 7.852762 -1.750000 225 6 0 5.837520 9.255574 -1.750000 226 6 0 3.452557 9.668408 -1.750000 227 1 0 2.217026 7.948822 -1.750000 228 1 0 6.844945 9.645577 -1.750000 229 8 0 10.481601 6.866371 -1.750000 230 8 0 10.042683 4.313087 -1.750000 231 6 0 9.878547 2.896921 -1.750000 232 1 0 9.309626 2.587300 -2.638812 233 1 0 9.309626 2.587300 -0.861188 234 6 0 11.265647 2.277887 -1.750000 235 1 0 11.825658 2.588924 -0.862713 236 1 0 11.825658 2.588924 -2.637287 237 1 0 11.190564 1.185025 -1.750000 238 6 0 10.803138 8.255046 -1.750000 239 1 0 10.370962 8.737616 -0.861140 240 1 0 10.370962 8.737616 -2.638860 241 6 0 12.317420 8.373074 -1.750000 242 1 0 12.612968 9.427897 -1.750000 243 1 0 12.740824 7.892356 -2.637257 244 1 0 12.740824 7.892356 -0.862743 245 8 0 2.482901 10.622525 -1.750000 246 8 0 4.915986 11.511344 -1.750000 247 6 0 1.118173 10.207669 -1.750000 248 1 0 0.915516 9.592660 -0.861216 249 1 0 0.915516 9.592660 -2.638784 250 6 0 6.224043 12.077449 -1.750000 251 1 0 6.776628 11.739449 -2.638905 252 1 0 6.776628 11.739449 -0.861095 253 6 0 6.067175 13.588266 -1.750000 254 1 0 7.051410 14.069191 -1.750000 255 1 0 5.517919 13.917930 -0.862764 256 1 0 5.517919 13.917930 -2.637236 257 6 0 0.260983 11.461498 -1.750000 258 1 0 0.466551 12.068141 -0.862638 259 1 0 -0.800564 11.191403 -1.750000 260 1 0 0.466551 12.068141 -2.637362 261 8 0 -2.482901 -10.622525 -1.750000 262 8 0 -4.915986 -11.511344 -1.750000 263 8 0 -10.042683 -4.313087 -1.750000 264 8 0 -10.481601 -6.866371 -1.750000 265 6 0 -10.803138 -8.255046 -1.750000 266 1 0 -10.370962 -8.737616 -0.861140 267 1 0 -10.370962 -8.737616 -2.638860 268 6 0 -9.878547 -2.896921 -1.750000 269 1 0 -9.309626 -2.587300 -0.861188 270 1 0 -9.309626 -2.587300 -2.638812 271 6 0 -12.317420 -8.373074 -1.750000 272 1 0 -12.740824 -7.892356 -0.862743 273 1 0 -12.612968 -9.427897 -1.750000 274 1 0 -12.740824 -7.892356 -2.637257 275 6 0 -11.265647 -2.277887 -1.750000 276 1 0 -11.190564 -1.185025 -1.750000 277 1 0 -11.825658 -2.588924 -0.862713 278 1 0 -11.825658 -2.588924 -2.637287 279 6 0 -6.224043 -12.077449 -1.750000 280 1 0 -6.776628 -11.739449 -2.638905 281 1 0 -6.776628 -11.739449 -0.861095 282 6 0 -6.067175 -13.588266 -1.750000 283 1 0 -5.517919 -13.917930 -2.637236 284 1 0 -7.051410 -14.069191 -1.750000 285 1 0 -5.517919 -13.917930 -0.862764 286 6 0 -1.118173 -10.207669 -1.750000 287 1 0 -0.915516 -9.592660 -0.861216 288 1 0 -0.915516 -9.592660 -2.638784 289 6 0 -0.260983 -11.461498 -1.750000 290 1 0 0.800564 -11.191403 -1.750000 291 1 0 -0.466551 -12.068141 -2.637362 292 1 0 -0.466551 -12.068141 -0.862638 293 8 0 4.749128 -4.143495 -1.750000 294 8 0 -4.749128 4.143495 -1.750000 295 6 0 -6.119328 3.744295 -1.750000 296 1 0 -6.329498 3.132091 -0.861258 297 1 0 -6.329498 3.132091 -2.638742 298 6 0 -6.962425 5.007661 -1.750000 299 1 0 -6.750711 5.612045 -0.862436 300 1 0 -8.027085 4.750139 -1.750000 301 1 0 -6.750711 5.612045 -2.637564 302 6 0 6.119328 -3.744295 -1.750000 303 1 0 6.329498 -3.132091 -2.638742 304 1 0 6.329498 -3.132091 -0.861258 305 6 0 6.962425 -5.007661 -1.750000 306 1 0 8.027085 -4.750139 -1.750000 307 1 0 6.750711 -5.612045 -2.637564 308 1 0 6.750711 -5.612045 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 35 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086893 -0.475530 1.750000 2 6 0 2.490529 -1.823455 1.750000 3 6 0 3.858692 -2.133265 1.750000 4 6 0 4.815403 -1.109934 1.750000 5 6 0 4.416494 0.228967 1.750000 6 6 0 3.041251 0.549522 1.750000 7 6 0 2.615262 1.909604 1.750000 8 1 0 1.080748 -6.264770 1.750000 9 6 0 0.017482 -6.061732 1.750000 10 6 0 -2.672792 -5.451487 1.750000 11 6 0 -0.906743 -7.124061 1.750000 12 6 0 -0.358932 -4.719998 1.750000 13 6 0 -1.754305 -4.403303 1.750000 14 6 0 -2.297212 -6.808653 1.750000 15 1 0 -3.719825 -5.176504 1.750000 16 6 0 -0.475674 -8.519306 1.750000 17 6 0 0.358932 -11.224108 1.750000 18 6 0 0.898931 -8.867901 1.750000 19 6 0 -1.439047 -9.555675 1.750000 20 6 0 -0.983649 -10.898382 1.750000 21 6 0 1.327760 -10.180144 1.750000 22 1 0 1.644939 -8.086604 1.750000 23 1 0 -1.703055 -11.704274 1.750000 24 6 0 -2.864738 -9.232409 1.750000 25 6 0 -5.630483 -8.603929 1.750000 26 6 0 -3.854324 -10.247736 1.750000 27 6 0 -3.287469 -7.882012 1.750000 28 6 0 -4.678210 -7.604436 1.750000 29 6 0 -5.206243 -9.963332 1.750000 30 1 0 -3.552315 -11.284896 1.750000 31 1 0 -5.014357 -6.577760 1.750000 32 6 0 0.635062 -3.703765 1.750000 33 6 0 1.506234 -2.854669 1.750000 34 6 0 -2.209408 -3.056662 1.750000 35 6 0 -2.615262 -1.909604 1.750000 36 6 0 -3.041251 -0.549522 1.750000 37 6 0 -3.858692 2.133265 1.750000 38 6 0 -4.416494 -0.228967 1.750000 39 6 0 -2.086893 0.475530 1.750000 40 6 0 -2.490529 1.823455 1.750000 41 6 0 -4.815403 1.109934 1.750000 42 1 0 -5.139836 -1.034339 1.750000 43 1 0 -1.033036 0.229580 1.750000 44 1 0 -4.193990 3.164384 1.750000 45 1 0 1.033036 -0.229580 1.750000 46 1 0 4.193990 -3.164384 1.750000 47 1 0 5.139836 1.034339 1.750000 48 6 0 2.209408 3.056662 1.750000 49 6 0 -1.506234 2.854669 1.750000 50 6 0 -0.635062 3.703765 1.750000 51 6 0 1.754305 4.403303 1.750000 52 6 0 0.906743 7.124061 1.750000 53 6 0 0.358932 4.719998 1.750000 54 6 0 2.672792 5.451487 1.750000 55 6 0 2.297212 6.808653 1.750000 56 6 0 -0.017482 6.061732 1.750000 57 1 0 3.719825 5.176504 1.750000 58 1 0 -1.080748 6.264770 1.750000 59 6 0 3.287469 7.882012 1.750000 60 6 0 5.206243 9.963332 1.750000 61 6 0 2.864738 9.232409 1.750000 62 6 0 4.678210 7.604436 1.750000 63 6 0 5.630483 8.603929 1.750000 64 6 0 3.854324 10.247736 1.750000 65 1 0 5.014357 6.577760 1.750000 66 1 0 3.552315 11.284896 1.750000 67 6 0 0.475674 8.519306 1.750000 68 6 0 -0.358932 11.224108 1.750000 69 6 0 -0.898931 8.867901 1.750000 70 6 0 1.439047 9.555675 1.750000 71 6 0 0.983649 10.898382 1.750000 72 6 0 -1.327760 10.180144 1.750000 73 1 0 -1.644939 8.086604 1.750000 74 1 0 1.703055 11.704274 1.750000 75 8 0 6.206255 10.885468 1.750000 76 8 0 6.977901 8.412318 1.750000 77 6 0 7.476503 7.076704 1.750000 78 1 0 7.110925 6.542019 0.861188 79 1 0 7.110925 6.542019 2.638812 80 6 0 8.993340 7.157053 1.750000 81 1 0 9.350341 7.688943 2.637287 82 1 0 9.350341 7.688943 0.862713 83 1 0 9.424039 6.149837 1.750000 84 6 0 5.860312 12.268264 1.750000 85 1 0 5.255822 12.501165 2.638860 86 1 0 5.255822 12.501165 0.861140 87 6 0 7.154822 13.062760 1.750000 88 1 0 6.937734 14.136480 1.750000 89 1 0 7.750659 12.827517 0.862743 90 1 0 7.750659 12.827517 2.637257 91 8 0 -2.625478 10.588187 1.750000 92 8 0 -0.863828 12.487264 1.750000 93 6 0 -3.651695 9.597497 1.750000 94 1 0 -3.552135 8.957658 2.638784 95 1 0 -3.552135 8.957658 0.861216 96 6 0 0.043072 13.586819 1.750000 97 1 0 0.688949 13.537455 0.861095 98 1 0 0.688949 13.537455 2.638905 99 6 0 -0.784429 14.860561 1.750000 100 1 0 -0.127065 15.736848 1.750000 101 1 0 -1.423547 14.904017 2.637236 102 1 0 -1.423547 14.904017 0.862764 103 6 0 -4.985729 10.323592 1.750000 104 1 0 -5.078888 10.957308 2.637362 105 1 0 -5.807914 9.599820 1.750000 106 1 0 -5.078888 10.957308 0.862638 107 8 0 2.625478 -10.588187 1.750000 108 8 0 0.863828 -12.487264 1.750000 109 8 0 -6.977901 -8.412318 1.750000 110 8 0 -6.206255 -10.885468 1.750000 111 6 0 -5.860312 -12.268264 1.750000 112 1 0 -5.255822 -12.501165 2.638860 113 1 0 -5.255822 -12.501165 0.861140 114 6 0 -7.476503 -7.076704 1.750000 115 1 0 -7.110925 -6.542019 2.638812 116 1 0 -7.110925 -6.542019 0.861188 117 6 0 -7.154822 -13.062760 1.750000 118 1 0 -7.750659 -12.827517 2.637257 119 1 0 -6.937734 -14.136480 1.750000 120 1 0 -7.750659 -12.827517 0.862743 121 6 0 -8.993340 -7.157053 1.750000 122 1 0 -9.424039 -6.149837 1.750000 123 1 0 -9.350341 -7.688943 2.637287 124 1 0 -9.350341 -7.688943 0.862713 125 6 0 -0.043072 -13.586819 1.750000 126 1 0 -0.688949 -13.537455 0.861095 127 1 0 -0.688949 -13.537455 2.638905 128 6 0 0.784429 -14.860561 1.750000 129 1 0 1.423547 -14.904017 0.862764 130 1 0 0.127065 -15.736848 1.750000 131 1 0 1.423547 -14.904017 2.637236 132 6 0 3.651695 -9.597497 1.750000 133 1 0 3.552135 -8.957658 2.638784 134 1 0 3.552135 -8.957658 0.861216 135 6 0 4.985729 -10.323592 1.750000 136 1 0 5.807914 -9.599820 1.750000 137 1 0 5.078888 -10.957308 0.862638 138 1 0 5.078888 -10.957308 2.637362 139 8 0 6.114814 -1.527028 1.750000 140 8 0 -6.114814 1.527028 1.750000 141 6 0 -7.153031 0.547785 1.750000 142 1 0 -7.061438 -0.092976 2.638742 143 1 0 -7.061438 -0.092976 0.861258 144 6 0 -8.478859 1.288788 1.750000 145 1 0 -8.565518 1.923291 2.637564 146 1 0 -9.309539 0.574794 1.750000 147 1 0 -8.565518 1.923291 0.862436 148 6 0 7.153031 -0.547785 1.750000 149 1 0 7.061438 0.092976 0.861258 150 1 0 7.061438 0.092976 2.638742 151 6 0 8.478859 -1.288788 1.750000 152 1 0 9.309539 -0.574794 1.750000 153 1 0 8.565518 -1.923291 0.862436 154 1 0 8.565518 -1.923291 2.637564 155 6 0 1.436730 -1.586524 -1.750000 156 6 0 0.994231 -2.922196 -1.750000 157 6 0 1.937265 -3.960723 -1.750000 158 6 0 3.307915 -3.671206 -1.750000 159 6 0 3.749110 -2.345639 -1.750000 160 6 0 2.806440 -1.294248 -1.750000 161 6 0 3.237601 0.064203 -1.750000 162 1 0 -2.708027 -5.751691 -1.750000 163 6 0 -3.462546 -4.975507 -1.750000 164 6 0 -5.316268 -2.932546 -1.750000 165 6 0 -4.828954 -5.315602 -1.750000 166 6 0 -3.001299 -3.660521 -1.750000 167 6 0 -3.962673 -2.600747 -1.750000 168 6 0 -5.787048 -4.259695 -1.750000 169 1 0 -6.016223 -2.106739 -1.750000 170 6 0 -5.276122 -6.705771 -1.750000 171 6 0 -6.143864 -9.400126 -1.750000 172 6 0 -4.350057 -7.779765 -1.750000 173 6 0 -6.659709 -7.002147 -1.750000 174 6 0 -7.056813 -8.363233 -1.750000 175 6 0 -4.751453 -9.100657 -1.750000 176 1 0 -3.290830 -7.567656 -1.750000 177 1 0 -8.108357 -8.610748 -1.750000 178 6 0 -7.642148 -5.919600 -1.750000 179 6 0 -9.547233 -3.818414 -1.750000 180 6 0 -9.035137 -6.183705 -1.750000 181 6 0 -7.213874 -4.570951 -1.750000 182 6 0 -8.193891 -3.545878 -1.750000 183 6 0 -9.979437 -5.175305 -1.750000 184 1 0 -9.382636 -7.206522 -1.750000 185 1 0 -7.880369 -2.512069 -1.750000 186 6 0 -1.604180 -3.398203 -1.750000 187 6 0 -0.403536 -3.202349 -1.750000 188 6 0 -3.563071 -1.236606 -1.750000 189 6 0 -3.237601 -0.064203 -1.750000 190 6 0 -2.806440 1.294248 -1.750000 191 6 0 -1.937265 3.960723 -1.750000 192 6 0 -3.749110 2.345639 -1.750000 193 6 0 -1.436730 1.586524 -1.750000 194 6 0 -0.994231 2.922196 -1.750000 195 6 0 -3.307915 3.671206 -1.750000 196 1 0 -4.803580 2.100808 -1.750000 197 1 0 -0.714532 0.780586 -1.750000 198 1 0 -1.620500 4.997686 -1.750000 199 1 0 0.714532 -0.780586 -1.750000 200 1 0 1.620500 -4.997686 -1.750000 201 1 0 4.803580 -2.100808 -1.750000 202 6 0 3.563071 1.236606 -1.750000 203 6 0 0.403536 3.202349 -1.750000 204 6 0 1.604180 3.398203 -1.750000 205 6 0 3.962673 2.600747 -1.750000 206 6 0 4.828954 5.315602 -1.750000 207 6 0 3.001299 3.660521 -1.750000 208 6 0 5.316268 2.932546 -1.750000 209 6 0 5.787048 4.259695 -1.750000 210 6 0 3.462546 4.975507 -1.750000 211 1 0 6.016223 2.106739 -1.750000 212 1 0 2.708027 5.751691 -1.750000 213 6 0 7.213874 4.570951 -1.750000 214 6 0 9.979437 5.175305 -1.750000 215 6 0 7.642148 5.919600 -1.750000 216 6 0 8.193891 3.545878 -1.750000 217 6 0 9.547233 3.818414 -1.750000 218 6 0 9.035137 6.183705 -1.750000 219 1 0 7.880369 2.512069 -1.750000 220 1 0 9.382636 7.206522 -1.750000 221 6 0 5.276122 6.705771 -1.750000 222 6 0 6.143864 9.400126 -1.750000 223 6 0 4.350057 7.779765 -1.750000 224 6 0 6.659709 7.002147 -1.750000 225 6 0 7.056813 8.363233 -1.750000 226 6 0 4.751453 9.100657 -1.750000 227 1 0 3.290830 7.567656 -1.750000 228 1 0 8.108357 8.610748 -1.750000 229 8 0 11.327515 5.357092 -1.750000 230 8 0 10.541069 2.888607 -1.750000 231 6 0 10.183423 1.508551 -1.750000 232 1 0 9.577277 1.280249 -2.638812 233 1 0 9.577277 1.280249 -0.861188 234 6 0 11.472030 0.704347 -1.750000 235 1 0 12.069547 0.935278 -0.862713 236 1 0 12.069547 0.935278 -2.637287 237 1 0 11.247122 -0.367755 -1.750000 238 6 0 11.837274 6.688237 -1.750000 239 1 0 11.475691 7.225739 -0.861140 240 1 0 11.475691 7.225739 -2.638860 241 6 0 13.353379 6.596550 -1.750000 242 1 0 13.791410 7.600606 -1.750000 243 1 0 13.706529 6.062091 -2.637257 244 1 0 13.706529 6.062091 -0.862743 245 8 0 3.922469 10.179247 -1.750000 246 8 0 6.454793 10.724439 -1.750000 247 6 0 2.513604 9.956335 -1.750000 248 1 0 2.228163 9.375104 -0.861216 249 1 0 2.228163 9.375104 -2.638784 250 6 0 7.828361 11.104966 -1.750000 251 1 0 8.329120 10.694069 -2.638905 252 1 0 8.329120 10.694069 -0.861095 253 6 0 7.881101 12.622988 -1.750000 254 1 0 8.922200 12.963752 -1.750000 255 1 0 7.382491 13.025169 -0.862764 256 1 0 7.382491 13.025169 -2.637236 257 6 0 1.837299 11.316288 -1.750000 258 1 0 2.124472 11.888832 -0.862638 259 1 0 0.748666 11.194995 -1.750000 260 1 0 2.124472 11.888832 -2.637362 261 8 0 -3.922469 -10.179247 -1.750000 262 8 0 -6.454793 -10.724439 -1.750000 263 8 0 -10.541069 -2.888607 -1.750000 264 8 0 -11.327515 -5.357092 -1.750000 265 6 0 -11.837274 -6.688237 -1.750000 266 1 0 -11.475691 -7.225739 -0.861140 267 1 0 -11.475691 -7.225739 -2.638860 268 6 0 -10.183423 -1.508551 -1.750000 269 1 0 -9.577277 -1.280249 -0.861188 270 1 0 -9.577277 -1.280249 -2.638812 271 6 0 -13.353379 -6.596550 -1.750000 272 1 0 -13.706529 -6.062091 -0.862743 273 1 0 -13.791410 -7.600606 -1.750000 274 1 0 -13.706529 -6.062091 -2.637257 275 6 0 -11.472030 -0.704347 -1.750000 276 1 0 -11.247122 0.367755 -1.750000 277 1 0 -12.069547 -0.935278 -0.862713 278 1 0 -12.069547 -0.935278 -2.637287 279 6 0 -7.828361 -11.104966 -1.750000 280 1 0 -8.329120 -10.694069 -2.638905 281 1 0 -8.329120 -10.694069 -0.861095 282 6 0 -7.881101 -12.622988 -1.750000 283 1 0 -7.382491 -13.025169 -2.637236 284 1 0 -8.922200 -12.963752 -1.750000 285 1 0 -7.382491 -13.025169 -0.862764 286 6 0 -2.513604 -9.956335 -1.750000 287 1 0 -2.228163 -9.375104 -0.861216 288 1 0 -2.228163 -9.375104 -2.638784 289 6 0 -1.837299 -11.316288 -1.750000 290 1 0 -0.748666 -11.194995 -1.750000 291 1 0 -2.124472 -11.888832 -2.637362 292 1 0 -2.124472 -11.888832 -0.862638 293 8 0 4.133095 -4.758181 -1.750000 294 8 0 -4.133095 4.758181 -1.750000 295 6 0 -5.545223 4.551529 -1.750000 296 1 0 -5.837720 3.974113 -0.861258 297 1 0 -5.837720 3.974113 -2.638742 298 6 0 -6.206257 5.918987 -1.750000 299 1 0 -5.913307 6.488447 -0.862436 300 1 0 -7.296240 5.810576 -1.750000 301 1 0 -5.913307 6.488447 -2.637564 302 6 0 5.545223 -4.551529 -1.750000 303 1 0 5.837720 -3.974113 -2.638742 304 1 0 5.837720 -3.974113 -0.861258 305 6 0 6.206257 -5.918987 -1.750000 306 1 0 7.296240 -5.810576 -1.750000 307 1 0 5.913307 -6.488447 -2.637564 308 1 0 5.913307 -6.488447 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 40 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615472 -1.404102 1.750000 2 6 0 -2.941849 -0.934477 1.750000 3 6 0 -3.999378 -1.856153 1.750000 4 6 0 -3.737852 -3.232418 1.750000 5 6 0 -2.421550 -3.700533 1.750000 6 6 0 -1.351168 -2.779484 1.750000 7 6 0 -0.001785 -3.238237 1.750000 8 1 0 -5.695313 2.824671 1.750000 9 6 0 -4.903916 3.563216 1.750000 10 6 0 -2.823604 5.374922 1.750000 11 6 0 -5.216096 4.936271 1.750000 12 6 0 -3.598601 3.075269 1.750000 13 6 0 -2.519457 4.014847 1.750000 14 6 0 -4.140884 5.872649 1.750000 15 1 0 -1.983706 6.057904 1.750000 16 6 0 -6.596864 5.411674 1.750000 17 6 0 -9.272977 6.334141 1.750000 18 6 0 -7.689505 4.507687 1.750000 19 6 0 -6.864984 6.801013 1.750000 20 6 0 -8.217696 7.225771 1.750000 21 6 0 -9.001944 4.935917 1.750000 22 1 0 -7.499025 3.444358 1.750000 23 1 0 -8.443731 8.282140 1.750000 24 6 0 -5.762642 7.761189 1.750000 25 6 0 -3.623071 9.623061 1.750000 26 6 0 -5.998306 9.159270 1.750000 27 6 0 -4.423000 7.305521 1.750000 28 6 0 -3.378170 8.264446 1.750000 29 6 0 -4.970873 10.082826 1.750000 30 1 0 -7.013829 9.527540 1.750000 31 1 0 -2.350964 7.929922 1.750000 32 6 0 -3.364808 1.673095 1.750000 33 6 0 -3.193461 0.468708 1.750000 34 6 0 -1.163742 3.587530 1.750000 35 6 0 0.001785 3.238237 1.750000 36 6 0 1.351168 2.779484 1.750000 37 6 0 3.999378 1.856153 1.750000 38 6 0 2.421550 3.700533 1.750000 39 6 0 1.615472 1.404102 1.750000 40 6 0 2.941849 0.934477 1.750000 41 6 0 3.737852 3.232418 1.750000 42 1 0 2.198258 4.759773 1.750000 43 1 0 0.794985 0.698477 1.750000 44 1 0 5.029670 1.518322 1.750000 45 1 0 -0.794985 -0.698477 1.750000 46 1 0 -5.029670 -1.518322 1.750000 47 1 0 -2.198258 -4.759773 1.750000 48 6 0 1.163742 -3.587530 1.750000 49 6 0 3.193461 -0.468708 1.750000 50 6 0 3.364808 -1.673095 1.750000 51 6 0 2.519457 -4.014847 1.750000 52 6 0 5.216096 -4.936271 1.750000 53 6 0 3.598601 -3.075269 1.750000 54 6 0 2.823604 -5.374922 1.750000 55 6 0 4.140884 -5.872649 1.750000 56 6 0 4.903916 -3.563216 1.750000 57 1 0 1.983706 -6.057904 1.750000 58 1 0 5.695313 -2.824671 1.750000 59 6 0 4.423000 -7.305521 1.750000 60 6 0 4.970873 -10.082826 1.750000 61 6 0 5.762642 -7.761189 1.750000 62 6 0 3.378170 -8.264446 1.750000 63 6 0 3.623071 -9.623061 1.750000 64 6 0 5.998306 -9.159270 1.750000 65 1 0 2.350964 -7.929922 1.750000 66 1 0 7.013829 -9.527540 1.750000 67 6 0 6.596864 -5.411674 1.750000 68 6 0 9.272977 -6.334141 1.750000 69 6 0 7.689505 -4.507687 1.750000 70 6 0 6.864984 -6.801013 1.750000 71 6 0 8.217696 -7.225771 1.750000 72 6 0 9.001944 -4.935917 1.750000 73 1 0 7.499025 -3.444358 1.750000 74 1 0 8.443731 -8.282140 1.750000 75 8 0 5.125151 -11.434327 1.750000 76 8 0 2.673206 -10.597744 1.750000 77 6 0 1.300724 -10.212049 1.750000 78 1 0 1.084821 -9.601376 0.861188 79 1 0 1.084821 -9.601376 2.638812 80 6 0 0.470428 -11.484000 1.750000 81 1 0 0.689135 -12.086100 2.637287 82 1 0 0.689135 -12.086100 0.862713 83 1 0 -0.596868 -11.237293 1.750000 84 6 0 6.445632 -11.971106 1.750000 85 1 0 6.990391 -11.620552 2.638860 86 1 0 6.990391 -11.620552 0.861140 87 6 0 6.323070 -13.485028 1.750000 88 1 0 7.317991 -13.943429 1.750000 89 1 0 5.781526 -13.827214 0.862743 90 1 0 5.781526 -13.827214 2.637257 91 8 0 10.097203 -4.129084 1.750000 92 8 0 10.590679 -6.671992 1.750000 93 6 0 9.903046 -2.715969 1.750000 94 1 0 9.327753 -2.418743 2.638784 95 1 0 9.327753 -2.418743 0.861216 96 6 0 10.943136 -8.053029 1.750000 97 1 0 10.522121 -8.545310 0.861095 98 1 0 10.522121 -8.545310 2.638905 99 6 0 12.459769 -8.136691 1.750000 100 1 0 12.779247 -9.184518 1.750000 101 1 0 12.872027 -7.646380 2.637236 102 1 0 12.872027 -7.646380 0.862764 103 6 0 11.276499 -2.067516 1.750000 104 1 0 11.843071 -2.366297 2.637362 105 1 0 11.177414 -0.976638 1.750000 106 1 0 11.843071 -2.366297 0.862638 107 8 0 -10.097203 4.129084 1.750000 108 8 0 -10.590679 6.671992 1.750000 109 8 0 -2.673206 10.597744 1.750000 110 8 0 -5.125151 11.434327 1.750000 111 6 0 -6.445632 11.971106 1.750000 112 1 0 -6.990391 11.620552 2.638860 113 1 0 -6.990391 11.620552 0.861140 114 6 0 -1.300724 10.212049 1.750000 115 1 0 -1.084821 9.601376 2.638812 116 1 0 -1.084821 9.601376 0.861188 117 6 0 -6.323070 13.485028 1.750000 118 1 0 -5.781526 13.827214 2.637257 119 1 0 -7.317991 13.943429 1.750000 120 1 0 -5.781526 13.827214 0.862743 121 6 0 -0.470428 11.484000 1.750000 122 1 0 0.596868 11.237293 1.750000 123 1 0 -0.689135 12.086100 2.637287 124 1 0 -0.689135 12.086100 0.862713 125 6 0 -10.943136 8.053029 1.750000 126 1 0 -10.522121 8.545310 0.861095 127 1 0 -10.522121 8.545310 2.638905 128 6 0 -12.459769 8.136691 1.750000 129 1 0 -12.872027 7.646380 0.862764 130 1 0 -12.779247 9.184518 1.750000 131 1 0 -12.872027 7.646380 2.637236 132 6 0 -9.903046 2.715969 1.750000 133 1 0 -9.327753 2.418743 2.638784 134 1 0 -9.327753 2.418743 0.861216 135 6 0 -11.276499 2.067516 1.750000 136 1 0 -11.177414 0.976638 1.750000 137 1 0 -11.843071 2.366297 0.862638 138 1 0 -11.843071 2.366297 2.637362 139 8 0 -4.841416 -4.035277 1.750000 140 8 0 4.841416 4.035277 1.750000 141 6 0 4.663583 5.451322 1.750000 142 1 0 4.092246 5.755525 2.638742 143 1 0 4.092246 5.755525 0.861258 144 6 0 6.044227 6.084353 1.750000 145 1 0 6.607598 5.779860 2.637564 146 1 0 5.958049 7.176319 1.750000 147 1 0 6.607598 5.779860 0.862436 148 6 0 -4.663583 -5.451322 1.750000 149 1 0 -4.092246 -5.755525 0.861258 150 1 0 -4.092246 -5.755525 2.638742 151 6 0 -6.044227 -6.084353 1.750000 152 1 0 -5.958049 -7.176319 1.750000 153 1 0 -6.607598 -5.779860 0.862436 154 1 0 -6.607598 -5.779860 2.637564 155 6 0 -2.140063 -0.037199 -1.750000 156 6 0 -2.854258 1.175133 -1.750000 157 6 0 -4.256813 1.148855 -1.750000 158 6 0 -4.941119 -0.073531 -1.750000 159 6 0 -4.233672 -1.278231 -1.750000 160 6 0 -2.821673 -1.260694 -1.750000 161 6 0 -2.082866 -2.479486 -1.750000 162 1 0 -2.547200 5.824700 -1.750000 163 6 0 -1.466227 5.881758 -1.750000 164 6 0 1.291927 5.932407 -1.750000 165 6 0 -0.822788 7.134245 -1.750000 166 6 0 -0.779944 4.668929 -1.750000 167 6 0 0.650678 4.695027 -1.750000 168 6 0 0.602765 7.160419 -1.750000 169 1 0 2.374339 5.915725 -1.750000 170 6 0 -1.574934 8.385965 -1.750000 171 6 0 -3.032005 10.812788 -1.750000 172 6 0 -2.993017 8.395808 -1.750000 173 6 0 -0.887276 9.622605 -1.750000 174 6 0 -1.650484 10.817495 -1.750000 175 6 0 -3.723143 9.567470 -1.750000 176 1 0 -3.530596 7.458812 -1.750000 177 1 0 -1.144616 11.772013 -1.750000 178 6 0 0.574356 9.649571 -1.750000 179 6 0 3.410151 9.700557 -1.750000 180 6 0 1.292496 10.872045 -1.750000 181 6 0 1.307683 8.439403 -1.750000 182 6 0 2.724455 8.502379 -1.750000 183 6 0 2.673206 10.919108 -1.750000 184 1 0 0.751280 11.806922 -1.750000 185 1 0 3.296313 7.585843 -1.750000 186 6 0 -1.502148 3.444522 -1.750000 187 6 0 -2.145053 2.411768 -1.750000 188 6 0 1.414541 3.496246 -1.750000 189 6 0 2.082866 2.479486 -1.750000 190 6 0 2.821673 1.260694 -1.750000 191 6 0 4.256813 -1.148855 -1.750000 192 6 0 4.233672 1.278231 -1.750000 193 6 0 2.140063 0.037199 -1.750000 194 6 0 2.854258 -1.175133 -1.750000 195 6 0 4.941119 0.073531 -1.750000 196 1 0 4.743486 2.233185 -1.750000 197 1 0 1.057966 0.024058 -1.750000 198 1 0 4.828909 -2.069907 -1.750000 199 1 0 -1.057966 -0.024058 -1.750000 200 1 0 -4.828909 2.069907 -1.750000 201 1 0 -4.743486 -2.233185 -1.750000 202 6 0 -1.414541 -3.496246 -1.750000 203 6 0 2.145053 -2.411768 -1.750000 204 6 0 1.502148 -3.444522 -1.750000 205 6 0 -0.650678 -4.695027 -1.750000 206 6 0 0.822788 -7.134245 -1.750000 207 6 0 0.779944 -4.668929 -1.750000 208 6 0 -1.291927 -5.932407 -1.750000 209 6 0 -0.602765 -7.160419 -1.750000 210 6 0 1.466227 -5.881758 -1.750000 211 1 0 -2.374339 -5.915725 -1.750000 212 1 0 2.547200 -5.824700 -1.750000 213 6 0 -1.307683 -8.439403 -1.750000 214 6 0 -2.673206 -10.919108 -1.750000 215 6 0 -0.574356 -9.649571 -1.750000 216 6 0 -2.724455 -8.502379 -1.750000 217 6 0 -3.410151 -9.700557 -1.750000 218 6 0 -1.292496 -10.872045 -1.750000 219 1 0 -3.296313 -7.585843 -1.750000 220 1 0 -0.751280 -11.806922 -1.750000 221 6 0 1.574934 -8.385965 -1.750000 222 6 0 3.032005 -10.812788 -1.750000 223 6 0 2.993017 -8.395808 -1.750000 224 6 0 0.887276 -9.622605 -1.750000 225 6 0 1.650484 -10.817495 -1.750000 226 6 0 3.723143 -9.567470 -1.750000 227 1 0 3.530596 -7.458812 -1.750000 228 1 0 1.144616 -11.772013 -1.750000 229 8 0 -3.423750 -12.053587 -1.750000 230 8 0 -4.764304 -9.836646 -1.750000 231 6 0 -5.567767 -8.658973 -1.750000 232 1 0 -5.340625 -8.052391 -2.638812 233 1 0 -5.340625 -8.052391 -0.861188 234 6 0 -7.021404 -9.099640 -1.750000 235 1 0 -7.240887 -9.701457 -0.862713 236 1 0 -7.240887 -9.701457 -2.637287 237 1 0 -7.680420 -8.224606 -1.750000 238 6 0 -2.757238 -13.313572 -1.750000 239 1 0 -2.114597 -13.395196 -0.861140 240 1 0 -2.114597 -13.395196 -2.638860 241 6 0 -3.824257 -14.394521 -1.750000 242 1 0 -3.356757 -15.385200 -1.750000 243 1 0 -4.459056 -14.308554 -2.637257 244 1 0 -4.459056 -14.308554 -0.862743 245 8 0 5.080783 -9.653419 -1.750000 246 8 0 3.824257 -11.918599 -1.750000 247 6 0 5.840382 -8.446109 -1.750000 248 1 0 5.590736 -7.848629 -0.861216 249 1 0 5.590736 -7.848629 -2.638784 250 6 0 3.206542 -13.203090 -1.750000 251 1 0 2.567593 -13.309576 -2.638905 252 1 0 2.567593 -13.309576 -0.861095 253 6 0 4.314573 -14.242052 -1.750000 254 1 0 3.885777 -15.250090 -1.750000 255 1 0 4.945546 -14.131446 -0.862764 256 1 0 4.945546 -14.131446 -2.637236 257 6 0 7.309325 -8.832203 -1.750000 258 1 0 7.551293 -9.425268 -0.862638 259 1 0 7.934625 -7.932851 -1.750000 260 1 0 7.551293 -9.425268 -2.637362 261 8 0 -5.080783 9.653419 -1.750000 262 8 0 -3.824257 11.918599 -1.750000 263 8 0 4.764304 9.836646 -1.750000 264 8 0 3.423750 12.053587 -1.750000 265 6 0 2.757238 13.313572 -1.750000 266 1 0 2.114597 13.395196 -0.861140 267 1 0 2.114597 13.395196 -2.638860 268 6 0 5.567767 8.658973 -1.750000 269 1 0 5.340625 8.052391 -0.861188 270 1 0 5.340625 8.052391 -2.638812 271 6 0 3.824257 14.394521 -1.750000 272 1 0 4.459056 14.308554 -0.862743 273 1 0 3.356757 15.385200 -1.750000 274 1 0 4.459056 14.308554 -2.637257 275 6 0 7.021404 9.099640 -1.750000 276 1 0 7.680420 8.224606 -1.750000 277 1 0 7.240887 9.701457 -0.862713 278 1 0 7.240887 9.701457 -2.637287 279 6 0 -3.206542 13.203090 -1.750000 280 1 0 -2.567593 13.309576 -2.638905 281 1 0 -2.567593 13.309576 -0.861095 282 6 0 -4.314573 14.242052 -1.750000 283 1 0 -4.945546 14.131446 -2.637236 284 1 0 -3.885777 15.250090 -1.750000 285 1 0 -4.945546 14.131446 -0.862764 286 6 0 -5.840382 8.446109 -1.750000 287 1 0 -5.590736 7.848629 -0.861216 288 1 0 -5.590736 7.848629 -2.638784 289 6 0 -7.309325 8.832203 -1.750000 290 1 0 -7.934625 7.932851 -1.750000 291 1 0 -7.551293 9.425268 -2.637362 292 1 0 -7.551293 9.425268 -0.862638 293 8 0 -6.302566 0.020801 -1.750000 294 8 0 6.302566 -0.020801 -1.750000 295 6 0 7.076554 1.178262 -1.750000 296 1 0 6.834423 1.778543 -0.861258 297 1 0 6.834423 1.778543 -2.638742 298 6 0 8.541093 0.775731 -1.750000 299 1 0 8.776936 0.180347 -0.862436 300 1 0 9.176980 1.667619 -1.750000 301 1 0 8.776936 0.180347 -2.637564 302 6 0 -7.076554 -1.178262 -1.750000 303 1 0 -6.834423 -1.778543 -2.638742 304 1 0 -6.834423 -1.778543 -0.861258 305 6 0 -8.541093 -0.775731 -1.750000 306 1 0 -9.176980 -1.667619 -1.750000 307 1 0 -8.776936 -0.180347 -2.637564 308 1 0 -8.776936 -0.180347 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 45 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.058650 -0.585844 1.750000 2 6 0 2.390028 -1.953329 1.750000 3 6 0 3.739778 -2.335463 1.750000 4 6 0 4.749558 -1.364461 1.750000 5 6 0 4.422421 -0.006240 1.750000 6 6 0 3.066173 0.387001 1.750000 7 6 0 2.713119 1.767814 1.750000 8 1 0 0.746039 -6.313381 1.750000 9 6 0 -0.304924 -6.054083 1.750000 10 6 0 -2.958937 -5.301625 1.750000 11 6 0 -1.284340 -7.065755 1.750000 12 6 0 -0.609448 -4.694229 1.750000 13 6 0 -1.986003 -4.303772 1.750000 14 6 0 -2.656066 -6.676844 1.750000 15 1 0 -3.989864 -4.971346 1.750000 16 6 0 -0.928083 -8.481951 1.750000 17 6 0 -0.238509 -11.227313 1.750000 18 6 0 0.426037 -8.903158 1.750000 19 6 0 -1.945211 -9.465619 1.750000 20 6 0 -1.561867 -10.830644 1.750000 21 6 0 0.784469 -10.236351 1.750000 22 1 0 1.212540 -8.162642 1.750000 23 1 0 -2.323115 -11.597136 1.750000 24 6 0 -3.351692 -9.066987 1.750000 25 6 0 -6.080098 -8.292306 1.750000 26 6 0 -4.393875 -10.028249 1.750000 27 6 0 -3.702007 -7.696019 1.750000 28 6 0 -5.076017 -7.344873 1.750000 29 6 0 -5.728756 -9.672347 1.750000 30 1 0 -4.147453 -11.080002 1.750000 31 1 0 -5.357086 -6.301772 1.750000 32 6 0 0.437185 -3.732298 1.750000 33 6 0 1.352283 -2.930735 1.750000 34 6 0 -2.368844 -2.934833 1.750000 35 6 0 -2.713119 -1.767814 1.750000 36 6 0 -3.066173 -0.387001 1.750000 37 6 0 -3.739778 2.335463 1.750000 38 6 0 -4.422421 0.006240 1.750000 39 6 0 -2.058650 0.585844 1.750000 40 6 0 -2.390028 1.953329 1.750000 41 6 0 -4.749558 1.364461 1.750000 42 1 0 -5.187572 -0.759523 1.750000 43 1 0 -1.019364 0.284195 1.750000 44 1 0 -4.019763 3.382955 1.750000 45 1 0 1.019364 -0.284195 1.750000 46 1 0 4.019763 -3.382955 1.750000 47 1 0 5.187572 0.759523 1.750000 48 6 0 2.368844 2.934833 1.750000 49 6 0 -1.352283 2.930735 1.750000 50 6 0 -0.437185 3.732298 1.750000 51 6 0 1.986003 4.303772 1.750000 52 6 0 1.284340 7.065755 1.750000 53 6 0 0.609448 4.694229 1.750000 54 6 0 2.958937 5.301625 1.750000 55 6 0 2.656066 6.676844 1.750000 56 6 0 0.304924 6.054083 1.750000 57 1 0 3.989864 4.971346 1.750000 58 1 0 -0.746039 6.313381 1.750000 59 6 0 3.702007 7.696019 1.750000 60 6 0 5.728756 9.672347 1.750000 61 6 0 3.351692 9.066987 1.750000 62 6 0 5.076017 7.344873 1.750000 63 6 0 6.080098 8.292306 1.750000 64 6 0 4.393875 10.028249 1.750000 65 1 0 5.357086 6.301772 1.750000 66 1 0 4.147453 11.080002 1.750000 67 6 0 0.928083 8.481951 1.750000 68 6 0 0.238509 11.227313 1.750000 69 6 0 -0.426037 8.903158 1.750000 70 6 0 1.945211 9.465619 1.750000 71 6 0 1.561867 10.830644 1.750000 72 6 0 -0.784469 10.236351 1.750000 73 1 0 -1.212540 8.162642 1.750000 74 1 0 2.323115 11.597136 1.750000 75 8 0 6.776395 10.539995 1.750000 76 8 0 7.415419 8.029306 1.750000 77 6 0 7.842283 6.669066 1.750000 78 1 0 7.448786 6.154579 0.861188 79 1 0 7.448786 6.154579 2.638812 80 6 0 9.361246 6.668631 1.750000 81 1 0 9.746030 7.180781 2.637287 82 1 0 9.746030 7.180781 0.862713 83 1 0 9.737769 5.639934 1.750000 84 6 0 6.504483 11.939232 1.750000 85 1 0 5.913235 12.203952 2.638860 86 1 0 5.913235 12.203952 0.861140 87 6 0 7.839415 12.663758 1.750000 88 1 0 7.679737 13.747503 1.750000 89 1 0 8.421897 12.397159 0.862743 90 1 0 8.421897 12.397159 2.637257 91 8 0 -2.058650 10.712834 1.750000 92 8 0 -0.198494 12.515533 1.750000 93 6 0 -3.136102 9.778122 1.750000 94 1 0 -3.070712 9.133894 2.638784 95 1 0 -3.070712 9.133894 0.861216 96 6 0 0.765600 13.565300 1.750000 97 1 0 1.407938 13.481656 0.861095 98 1 0 1.407938 13.481656 2.638905 99 6 0 0.007012 14.881248 1.750000 100 1 0 0.710050 15.721334 1.750000 101 1 0 -0.628891 14.958633 2.637236 102 1 0 -0.628891 14.958633 0.862764 103 6 0 -4.429633 10.574138 1.750000 104 1 0 -4.488957 11.211912 2.637362 105 1 0 -5.289146 9.895117 1.750000 106 1 0 -4.488957 11.211912 0.862638 107 8 0 2.058650 -10.712834 1.750000 108 8 0 0.198494 -12.515533 1.750000 109 8 0 -7.415419 -8.029306 1.750000 110 8 0 -6.776395 -10.539995 1.750000 111 6 0 -6.504483 -11.939232 1.750000 112 1 0 -5.913235 -12.203952 2.638860 113 1 0 -5.913235 -12.203952 0.861140 114 6 0 -7.842283 -6.669066 1.750000 115 1 0 -7.448786 -6.154579 2.638812 116 1 0 -7.448786 -6.154579 0.861188 117 6 0 -7.839415 -12.663758 1.750000 118 1 0 -8.421897 -12.397159 2.637257 119 1 0 -7.679737 -13.747503 1.750000 120 1 0 -8.421897 -12.397159 0.862743 121 6 0 -9.361246 -6.668631 1.750000 122 1 0 -9.737769 -5.639934 1.750000 123 1 0 -9.746030 -7.180781 2.637287 124 1 0 -9.746030 -7.180781 0.862713 125 6 0 -0.765600 -13.565300 1.750000 126 1 0 -1.407938 -13.481656 0.861095 127 1 0 -1.407938 -13.481656 2.638905 128 6 0 -0.007012 -14.881248 1.750000 129 1 0 0.628891 -14.958633 0.862764 130 1 0 -0.710050 -15.721334 1.750000 131 1 0 0.628891 -14.958633 2.637236 132 6 0 3.136102 -9.778122 1.750000 133 1 0 3.070712 -9.133894 2.638784 134 1 0 3.070712 -9.133894 0.861216 135 6 0 4.429633 -10.574138 1.750000 136 1 0 5.289146 -9.895117 1.750000 137 1 0 4.488957 -11.211912 0.862638 138 1 0 4.488957 -11.211912 2.637362 139 8 0 6.024948 -1.850072 1.750000 140 8 0 -6.024948 1.850072 1.750000 141 6 0 -7.113775 0.927430 1.750000 142 1 0 -7.056389 0.282705 2.638742 143 1 0 -7.056389 0.282705 0.861258 144 6 0 -8.398318 1.737896 1.750000 145 1 0 -8.451109 2.376110 2.637564 146 1 0 -9.265795 1.069091 1.750000 147 1 0 -8.451109 2.376110 0.862436 148 6 0 7.113775 -0.927430 1.750000 149 1 0 7.056389 -0.282705 0.861258 150 1 0 7.056389 -0.282705 2.638742 151 6 0 8.398318 -1.737896 1.750000 152 1 0 9.265795 -1.069091 1.750000 153 1 0 8.451109 -2.376110 0.862436 154 1 0 8.451109 -2.376110 2.637564 155 6 0 1.041431 -1.869940 -1.750000 156 6 0 0.308793 -3.071217 -1.750000 157 6 0 0.993000 -4.295844 -1.750000 158 6 0 2.393625 -4.323265 -1.750000 159 6 0 3.122711 -3.131537 -1.750000 160 6 0 2.441762 -1.894461 -1.750000 161 6 0 3.168498 -0.668432 -1.750000 162 1 0 -3.936706 -4.991764 -1.750000 163 6 0 -4.496497 -4.065269 -1.750000 164 6 0 -5.841099 -1.656531 -1.750000 165 6 0 -5.904409 -4.088078 -1.750000 166 6 0 -3.750266 -2.888376 -1.750000 167 6 0 -4.447543 -1.638910 -1.750000 168 6 0 -6.599364 -2.843120 -1.750000 169 1 0 -6.336532 -0.694013 -1.750000 170 6 0 -6.653899 -5.341391 -1.750000 171 6 0 -8.107560 -7.770258 -1.750000 172 6 0 -5.994230 -6.596737 -1.750000 173 6 0 -8.068675 -5.317731 -1.750000 174 6 0 -8.762829 -6.554015 -1.750000 175 6 0 -6.683490 -7.792897 -1.750000 176 1 0 -4.914464 -6.629255 -1.750000 177 1 0 -9.843104 -6.557724 -1.750000 178 6 0 -8.781332 -4.041324 -1.750000 179 6 0 -10.162825 -1.564267 -1.750000 180 6 0 -10.197982 -3.984103 -1.750000 181 6 0 -8.059621 -2.824193 -1.750000 182 6 0 -8.782895 -1.604323 -1.750000 183 6 0 -10.890225 -2.788540 -1.750000 184 1 0 -10.767437 -4.902052 -1.750000 185 1 0 -8.244057 -0.667994 -1.750000 186 6 0 -2.329997 -2.948270 -1.750000 187 6 0 -1.116135 -3.028551 -1.750000 188 6 0 -3.750266 -0.400214 -1.750000 189 6 0 -3.168498 0.668432 -1.750000 190 6 0 -2.441762 1.894461 -1.750000 191 6 0 -0.993000 4.295844 -1.750000 192 6 0 -3.122711 3.131537 -1.750000 193 6 0 -1.041431 1.869940 -1.750000 194 6 0 -0.308793 3.071217 -1.750000 195 6 0 -2.393625 4.323265 -1.750000 196 1 0 -4.205231 3.131103 -1.750000 197 1 0 -0.519843 0.921756 -1.750000 198 1 0 -0.450291 5.234512 -1.750000 199 1 0 0.519843 -0.921756 -1.750000 200 1 0 0.450291 -5.234512 -1.750000 201 1 0 4.205231 -3.131103 -1.750000 202 6 0 3.750266 0.400214 -1.750000 203 6 0 1.116135 3.028551 -1.750000 204 6 0 2.329997 2.948270 -1.750000 205 6 0 4.447543 1.638910 -1.750000 206 6 0 5.904409 4.088078 -1.750000 207 6 0 3.750266 2.888376 -1.750000 208 6 0 5.841099 1.656531 -1.750000 209 6 0 6.599364 2.843120 -1.750000 210 6 0 4.496497 4.065269 -1.750000 211 1 0 6.336532 0.694013 -1.750000 212 1 0 3.936706 4.991764 -1.750000 213 6 0 8.059621 2.824193 -1.750000 214 6 0 10.890225 2.788540 -1.750000 215 6 0 8.781332 4.041324 -1.750000 216 6 0 8.782895 1.604323 -1.750000 217 6 0 10.162825 1.564267 -1.750000 218 6 0 10.197982 3.984103 -1.750000 219 1 0 8.244057 0.667994 -1.750000 220 1 0 10.767437 4.902052 -1.750000 221 6 0 6.653899 5.341391 -1.750000 222 6 0 8.107560 7.770258 -1.750000 223 6 0 5.994230 6.596737 -1.750000 224 6 0 8.068675 5.317731 -1.750000 225 6 0 8.762829 6.554015 -1.750000 226 6 0 6.683490 7.792897 -1.750000 227 1 0 4.914464 6.629255 -1.750000 228 1 0 9.843104 6.557724 -1.750000 229 8 0 12.244537 2.661267 -1.750000 230 8 0 10.921070 0.434083 -1.750000 231 6 0 10.261073 -0.829590 -1.750000 232 1 0 9.619032 -0.915142 -2.638812 233 1 0 9.619032 -0.915142 -0.861188 234 6 0 11.334835 -1.903967 -1.750000 235 1 0 11.969063 -1.813905 -0.862713 236 1 0 11.969063 -1.813905 -2.637287 237 1 0 10.873678 -2.897607 -1.750000 238 6 0 13.041676 3.842948 -1.750000 239 1 0 12.810786 4.448208 -0.861140 240 1 0 12.810786 4.448208 -2.638860 241 6 0 14.497932 3.411326 -1.750000 242 1 0 15.151347 4.290558 -1.750000 243 1 0 14.721295 2.810935 -2.637257 244 1 0 14.721295 2.810935 -0.862743 245 8 0 6.119432 9.030802 -1.750000 246 8 0 8.709461 8.990175 -1.750000 247 6 0 4.696617 9.131736 -1.750000 248 1 0 4.287318 8.629960 -0.861216 249 1 0 4.287318 8.629960 -2.638784 250 6 0 10.133476 9.050755 -1.750000 251 1 0 10.528533 8.537408 -2.638905 252 1 0 10.528533 8.537408 -0.861095 253 6 0 10.527590 10.517673 -1.750000 254 1 0 11.618743 10.614581 -1.750000 255 1 0 10.132658 11.022044 -0.862764 256 1 0 10.132658 11.022044 -2.637236 257 6 0 4.344821 10.609268 -1.750000 258 1 0 4.753847 11.102191 -0.862638 259 1 0 3.256913 10.736895 -1.750000 260 1 0 4.753847 11.102191 -2.637362 261 8 0 -6.119432 -9.030802 -1.750000 262 8 0 -8.709461 -8.990175 -1.750000 263 8 0 -10.921070 -0.434083 -1.750000 264 8 0 -12.244537 -2.661267 -1.750000 265 6 0 -13.041676 -3.842948 -1.750000 266 1 0 -12.810786 -4.448208 -0.861140 267 1 0 -12.810786 -4.448208 -2.638860 268 6 0 -10.261073 0.829590 -1.750000 269 1 0 -9.619032 0.915142 -0.861188 270 1 0 -9.619032 0.915142 -2.638812 271 6 0 -14.497932 -3.411326 -1.750000 272 1 0 -14.721295 -2.810935 -0.862743 273 1 0 -15.151347 -4.290558 -1.750000 274 1 0 -14.721295 -2.810935 -2.637257 275 6 0 -11.334835 1.903967 -1.750000 276 1 0 -10.873678 2.897607 -1.750000 277 1 0 -11.969063 1.813905 -0.862713 278 1 0 -11.969063 1.813905 -2.637287 279 6 0 -10.133476 -9.050755 -1.750000 280 1 0 -10.528533 -8.537408 -2.638905 281 1 0 -10.528533 -8.537408 -0.861095 282 6 0 -10.527590 -10.517673 -1.750000 283 1 0 -10.132658 -11.022044 -2.637236 284 1 0 -11.618743 -10.614581 -1.750000 285 1 0 -10.132658 -11.022044 -0.862764 286 6 0 -4.696617 -9.131736 -1.750000 287 1 0 -4.287318 -8.629960 -0.861216 288 1 0 -4.287318 -8.629960 -2.638784 289 6 0 -4.344821 -10.609268 -1.750000 290 1 0 -3.256913 -10.736895 -1.750000 291 1 0 -4.753847 -11.102191 -2.637362 292 1 0 -4.753847 -11.102191 -0.862638 293 8 0 2.952084 -5.568480 -1.750000 294 8 0 -2.952084 5.568480 -1.750000 295 6 0 -4.374406 5.685991 -1.750000 296 1 0 -4.789718 5.189523 -0.861258 297 1 0 -4.789718 5.189523 -2.638742 298 6 0 -4.709630 7.167386 -1.750000 299 1 0 -4.295673 7.656000 -0.862436 300 1 0 -5.795945 7.307868 -1.750000 301 1 0 -4.295673 7.656000 -2.637564 302 6 0 4.374406 -5.685991 -1.750000 303 1 0 4.789718 -5.189523 -2.638742 304 1 0 4.789718 -5.189523 -0.861258 305 6 0 4.709630 -7.167386 -1.750000 306 1 0 5.795945 -7.307868 -1.750000 307 1 0 4.295673 -7.656000 -2.637564 308 1 0 4.295673 -7.656000 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 50 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.092103 -0.452060 1.750000 2 6 0 2.510853 -1.795366 1.750000 3 6 0 3.882410 -2.089789 1.750000 4 6 0 4.827566 -1.055777 1.750000 5 6 0 4.413644 0.278559 1.750000 6 6 0 3.034887 0.583647 1.750000 7 6 0 2.593648 1.938858 1.750000 8 1 0 1.151047 -6.252236 1.750000 9 6 0 0.085567 -6.061153 1.750000 10 6 0 -2.611392 -5.481164 1.750000 11 6 0 -0.826668 -7.133796 1.750000 12 6 0 -0.305894 -4.723732 1.750000 13 6 0 -1.704736 -4.422730 1.750000 14 6 0 -2.220591 -6.834026 1.750000 15 1 0 -3.661448 -5.217959 1.750000 16 6 0 -0.379954 -8.524111 1.750000 17 6 0 0.484980 -11.219368 1.750000 18 6 0 0.998480 -8.857244 1.750000 19 6 0 -1.331626 -9.571236 1.750000 20 6 0 -0.861175 -10.908743 1.750000 21 6 0 1.442021 -10.164588 1.750000 22 1 0 1.735665 -8.067617 1.750000 23 1 0 -1.571484 -11.722665 1.750000 24 6 0 -2.760858 -9.264003 1.750000 25 6 0 -5.533488 -8.666629 1.750000 26 6 0 -3.738977 -10.290382 1.750000 27 6 0 -3.198730 -7.918440 1.750000 28 6 0 -4.592501 -7.656503 1.750000 29 6 0 -5.094006 -10.021180 1.750000 30 1 0 -3.425337 -11.324084 1.750000 31 1 0 -4.940158 -6.633667 1.750000 32 6 0 0.676623 -3.696398 1.750000 33 6 0 1.538203 -2.837571 1.750000 34 6 0 -2.174936 -3.081285 1.750000 35 6 0 -2.593648 -1.938858 1.750000 36 6 0 -3.034887 -0.583647 1.750000 37 6 0 -3.882410 2.089789 1.750000 38 6 0 -4.413644 -0.278559 1.750000 39 6 0 -2.092103 0.452060 1.750000 40 6 0 -2.510853 1.795366 1.750000 41 6 0 -4.827566 1.055777 1.750000 42 1 0 -5.127894 -1.092005 1.750000 43 1 0 -1.035549 0.217963 1.750000 44 1 0 -4.229269 3.117077 1.750000 45 1 0 1.035549 -0.217963 1.750000 46 1 0 4.229269 -3.117077 1.750000 47 1 0 5.127894 1.092005 1.750000 48 6 0 2.174936 3.081285 1.750000 49 6 0 -1.538203 2.837571 1.750000 50 6 0 -0.676623 3.696398 1.750000 51 6 0 1.704736 4.422730 1.750000 52 6 0 0.826668 7.133796 1.750000 53 6 0 0.305894 4.723732 1.750000 54 6 0 2.611392 5.481164 1.750000 55 6 0 2.220591 6.834026 1.750000 56 6 0 -0.085567 6.061153 1.750000 57 1 0 3.661448 5.217959 1.750000 58 1 0 -1.151047 6.252236 1.750000 59 6 0 3.198730 7.918440 1.750000 60 6 0 5.094006 10.021180 1.750000 61 6 0 2.760858 9.264003 1.750000 62 6 0 4.592501 7.656503 1.750000 63 6 0 5.533488 8.666629 1.750000 64 6 0 3.738977 10.290382 1.750000 65 1 0 4.940158 6.633667 1.750000 66 1 0 3.425337 11.324084 1.750000 67 6 0 0.379954 8.524111 1.750000 68 6 0 -0.484980 11.219368 1.750000 69 6 0 -0.998480 8.857244 1.750000 70 6 0 1.331626 9.571236 1.750000 71 6 0 0.861175 10.908743 1.750000 72 6 0 -1.442021 10.164588 1.750000 73 1 0 -1.735665 8.067617 1.750000 74 1 0 1.571484 11.722665 1.750000 75 8 0 6.083597 10.954491 1.750000 76 8 0 6.882973 8.490164 1.750000 77 6 0 7.396545 7.160235 1.750000 78 1 0 7.036996 6.621477 0.861188 79 1 0 7.036996 6.621477 2.638812 80 6 0 8.912383 7.257616 1.750000 81 1 0 9.263388 7.793482 2.637287 82 1 0 9.263388 7.793482 0.862713 83 1 0 9.354368 6.255301 1.750000 84 6 0 5.722144 12.333314 1.750000 85 1 0 5.115076 12.559410 2.638860 86 1 0 5.115076 12.559410 0.861140 87 6 0 7.007648 13.142300 1.750000 88 1 0 6.778513 14.213513 1.750000 89 1 0 7.606089 12.913764 0.862743 90 1 0 7.606089 12.913764 2.637257 91 8 0 -2.744240 10.558030 1.750000 92 8 0 -1.004032 12.476773 1.750000 93 6 0 -3.759265 9.555875 1.750000 94 1 0 -3.652524 8.917195 2.638784 95 1 0 -3.652524 8.917195 0.861216 96 6 0 -0.109540 13.586446 1.750000 97 1 0 0.536851 13.544340 0.861095 98 1 0 0.536851 13.544340 2.638905 99 6 0 -0.951295 14.850812 1.750000 100 1 0 -0.303815 15.734428 1.750000 101 1 0 -1.590861 14.887087 2.637236 102 1 0 -1.590861 14.887087 0.862764 103 6 0 -5.101371 10.266940 1.750000 104 1 0 -5.201642 10.899570 2.637362 105 1 0 -5.915374 9.533979 1.750000 106 1 0 -5.201642 10.899570 0.862638 107 8 0 2.744240 -10.558030 1.750000 108 8 0 1.004032 -12.476773 1.750000 109 8 0 -6.882973 -8.490164 1.750000 110 8 0 -6.083597 -10.954491 1.750000 111 6 0 -5.722144 -12.333314 1.750000 112 1 0 -5.115076 -12.559410 2.638860 113 1 0 -5.115076 -12.559410 0.861140 114 6 0 -7.396545 -7.160235 1.750000 115 1 0 -7.036996 -6.621477 2.638812 116 1 0 -7.036996 -6.621477 0.861188 117 6 0 -7.007648 -13.142300 1.750000 118 1 0 -7.606089 -12.913764 2.637257 119 1 0 -6.778513 -14.213513 1.750000 120 1 0 -7.606089 -12.913764 0.862743 121 6 0 -8.912383 -7.257616 1.750000 122 1 0 -9.354368 -6.255301 1.750000 123 1 0 -9.263388 -7.793482 2.637287 124 1 0 -9.263388 -7.793482 0.862713 125 6 0 0.109540 -13.586446 1.750000 126 1 0 -0.536851 -13.544340 0.861095 127 1 0 -0.536851 -13.544340 2.638905 128 6 0 0.951295 -14.850812 1.750000 129 1 0 1.590861 -14.887087 0.862764 130 1 0 0.303815 -15.734428 1.750000 131 1 0 1.590861 -14.887087 2.637236 132 6 0 3.759265 -9.555875 1.750000 133 1 0 3.652524 -8.917195 2.638784 134 1 0 3.652524 -8.917195 0.861216 135 6 0 5.101371 -10.266940 1.750000 136 1 0 5.915374 -9.533979 1.750000 137 1 0 5.201642 -10.899570 0.862638 138 1 0 5.201642 -10.899570 2.637362 139 8 0 6.131580 -1.458249 1.750000 140 8 0 -6.131580 1.458249 1.750000 141 6 0 -7.158732 0.467407 1.750000 142 1 0 -7.059948 -0.172285 2.638742 143 1 0 -7.059948 -0.172285 0.861258 144 6 0 -8.492800 1.193471 1.750000 145 1 0 -8.586580 1.826960 2.637564 146 1 0 -9.315408 0.470192 1.750000 147 1 0 -8.586580 1.826960 0.862436 148 6 0 7.158732 -0.467407 1.750000 149 1 0 7.059948 0.172285 0.861258 150 1 0 7.059948 0.172285 2.638742 151 6 0 8.492800 -1.193471 1.750000 152 1 0 9.315408 -0.470192 1.750000 153 1 0 8.586580 -1.826960 0.862436 154 1 0 8.586580 -1.826960 2.637564 155 6 0 0.998480 -1.893222 -1.750000 156 6 0 0.238615 -3.077465 -1.750000 157 6 0 0.894694 -4.317389 -1.750000 158 6 0 2.294328 -4.376770 -1.750000 159 6 0 3.050424 -3.201993 -1.750000 160 6 0 2.397887 -1.949698 -1.750000 161 6 0 3.152416 -0.740576 -1.750000 162 1 0 -4.049612 -4.900612 -1.750000 163 6 0 -4.588111 -3.961583 -1.750000 164 6 0 -5.877386 -1.522782 -1.750000 165 6 0 -5.996177 -3.952252 -1.750000 166 6 0 -3.815213 -2.802028 -1.750000 167 6 0 -4.483790 -1.536973 -1.750000 168 6 0 -6.662536 -2.691756 -1.750000 169 1 0 -6.350722 -0.549208 -1.750000 170 6 0 -6.774077 -5.188132 -1.750000 171 6 0 -8.282796 -7.583187 -1.750000 172 6 0 -6.143232 -6.458207 -1.750000 173 6 0 -8.187945 -5.132187 -1.750000 174 6 0 -8.910134 -6.352306 -1.750000 175 6 0 -6.859613 -7.638323 -1.750000 176 1 0 -5.064489 -6.515361 -1.750000 177 1 0 -9.990213 -6.331357 -1.750000 178 6 0 -8.871284 -3.839847 -1.750000 179 6 0 -10.195880 -1.331904 -1.750000 180 6 0 -10.286258 -3.750308 -1.750000 181 6 0 -8.121981 -2.639505 -1.750000 182 6 0 -8.817224 -1.403445 -1.750000 183 6 0 -10.951033 -2.539256 -1.750000 184 1 0 -10.876516 -4.655020 -1.750000 185 1 0 -8.257156 -0.479658 -1.750000 186 6 0 -2.396681 -2.894322 -1.750000 187 6 0 -1.184967 -3.002288 -1.750000 188 6 0 -3.758424 -0.314514 -1.750000 189 6 0 -3.152416 0.740576 -1.750000 190 6 0 -2.397887 1.949698 -1.750000 191 6 0 -0.894694 4.317389 -1.750000 192 6 0 -3.050424 3.201993 -1.750000 193 6 0 -0.998480 1.893222 -1.750000 194 6 0 -0.238615 3.077465 -1.750000 195 6 0 -2.294328 4.376770 -1.750000 196 1 0 -4.132671 3.226268 -1.750000 197 1 0 -0.498669 0.933381 -1.750000 198 1 0 -0.330702 5.243426 -1.750000 199 1 0 0.498669 -0.933381 -1.750000 200 1 0 0.330702 -5.243426 -1.750000 201 1 0 4.132671 -3.226268 -1.750000 202 6 0 3.758424 0.314514 -1.750000 203 6 0 1.184967 3.002288 -1.750000 204 6 0 2.396681 2.894322 -1.750000 205 6 0 4.483790 1.536973 -1.750000 206 6 0 5.996177 3.952252 -1.750000 207 6 0 3.815213 2.802028 -1.750000 208 6 0 5.877386 1.522782 -1.750000 209 6 0 6.662536 2.691756 -1.750000 210 6 0 4.588111 3.961583 -1.750000 211 1 0 6.350722 0.549208 -1.750000 212 1 0 4.049612 4.900612 -1.750000 213 6 0 8.121981 2.639505 -1.750000 214 6 0 10.951033 2.539256 -1.750000 215 6 0 8.871284 3.839847 -1.750000 216 6 0 8.817224 1.403445 -1.750000 217 6 0 10.195880 1.331904 -1.750000 218 6 0 10.286258 3.750308 -1.750000 219 1 0 8.257156 0.479658 -1.750000 220 1 0 10.876516 4.655020 -1.750000 221 6 0 6.774077 5.188132 -1.750000 222 6 0 8.282796 7.583187 -1.750000 223 6 0 6.143232 6.458207 -1.750000 224 6 0 8.187945 5.132187 -1.750000 225 6 0 8.910134 6.352306 -1.750000 226 6 0 6.859613 7.638323 -1.750000 227 1 0 5.064489 6.515361 -1.750000 228 1 0 9.990213 6.331357 -1.750000 229 8 0 12.302087 2.381105 -1.750000 230 8 0 10.928132 0.184709 -1.750000 231 6 0 10.239465 -1.063572 -1.750000 232 1 0 9.595639 -1.134448 -2.638812 233 1 0 9.595639 -1.134448 -0.861188 234 6 0 11.288426 -2.162176 -1.750000 235 1 0 11.924545 -2.086613 -0.862713 236 1 0 11.924545 -2.086613 -2.637287 237 1 0 10.804711 -3.145032 -1.750000 238 6 0 13.125990 3.544285 -1.750000 239 1 0 12.908974 4.154657 -0.861140 240 1 0 12.908974 4.154657 -2.638860 241 6 0 14.572015 3.079538 -1.750000 242 1 0 15.245327 3.943628 -1.750000 243 1 0 14.781617 2.474205 -2.637257 244 1 0 14.781617 2.474205 -0.862743 245 8 0 6.323956 8.888780 -1.750000 246 8 0 8.912383 8.789049 -1.750000 247 6 0 4.903816 9.022162 -1.750000 248 1 0 4.483170 8.529858 -0.861216 249 1 0 4.483170 8.529858 -2.638784 250 6 0 10.337410 8.817111 -1.750000 251 1 0 10.720648 8.294882 -2.638905 252 1 0 10.720648 8.294882 -0.861095 253 6 0 10.764902 10.274652 -1.750000 254 1 0 11.857983 10.346631 -1.750000 255 1 0 10.381585 10.787905 -0.862764 256 1 0 10.381585 10.787905 -2.637236 257 6 0 4.585835 10.507339 -1.750000 258 1 0 5.006004 10.990797 -0.862638 259 1 0 3.501123 10.659763 -1.750000 260 1 0 5.006004 10.990797 -2.637362 261 8 0 -6.323956 -8.888780 -1.750000 262 8 0 -8.912383 -8.789049 -1.750000 263 8 0 -10.928132 -0.184709 -1.750000 264 8 0 -12.302087 -2.381105 -1.750000 265 6 0 -13.125990 -3.544285 -1.750000 266 1 0 -12.908974 -4.154657 -0.861140 267 1 0 -12.908974 -4.154657 -2.638860 268 6 0 -10.239465 1.063572 -1.750000 269 1 0 -9.595639 1.134448 -0.861188 270 1 0 -9.595639 1.134448 -2.638812 271 6 0 -14.572015 -3.079538 -1.750000 272 1 0 -14.781617 -2.474205 -0.862743 273 1 0 -15.245327 -3.943628 -1.750000 274 1 0 -14.781617 -2.474205 -2.637257 275 6 0 -11.288426 2.162176 -1.750000 276 1 0 -10.804711 3.145032 -1.750000 277 1 0 -11.924545 2.086613 -0.862713 278 1 0 -11.924545 2.086613 -2.637287 279 6 0 -10.337410 -8.817111 -1.750000 280 1 0 -10.720648 -8.294882 -2.638905 281 1 0 -10.720648 -8.294882 -0.861095 282 6 0 -10.764902 -10.274652 -1.750000 283 1 0 -10.381585 -10.787905 -2.637236 284 1 0 -11.857983 -10.346631 -1.750000 285 1 0 -10.381585 -10.787905 -0.862764 286 6 0 -4.903816 -9.022162 -1.750000 287 1 0 -4.483170 -8.529858 -0.861216 288 1 0 -4.483170 -8.529858 -2.638784 289 6 0 -4.585835 -10.507339 -1.750000 290 1 0 -3.501123 -10.659763 -1.750000 291 1 0 -5.006004 -10.990797 -2.637362 292 1 0 -5.006004 -10.990797 -0.862638 293 8 0 2.824220 -5.634408 -1.750000 294 8 0 -2.824220 5.634408 -1.750000 295 6 0 -4.243490 5.784350 -1.750000 296 1 0 -4.670025 5.297491 -0.861258 297 1 0 -4.670025 5.297491 -2.638742 298 6 0 -4.544815 7.273011 -1.750000 299 1 0 -4.119814 7.752049 -0.862436 300 1 0 -5.627641 7.438250 -1.750000 301 1 0 -4.119814 7.752049 -2.637564 302 6 0 4.243490 -5.784350 -1.750000 303 1 0 4.670025 -5.297491 -2.638742 304 1 0 4.670025 -5.297491 -0.861258 305 6 0 4.544815 -7.273011 -1.750000 306 1 0 5.627641 -7.438250 -1.750000 307 1 0 4.119814 -7.752049 -2.637564 308 1 0 4.119814 -7.752049 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 55 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.897810 0.989731 1.750000 2 6 0 3.078533 0.224408 1.750000 3 6 0 4.321473 0.874756 1.750000 4 6 0 4.387314 2.274101 1.750000 5 6 0 3.216039 3.035612 1.750000 6 6 0 1.960745 2.388863 1.750000 7 6 0 0.755118 3.148965 1.750000 8 1 0 4.881869 -4.072188 1.750000 9 6 0 3.940363 -4.606347 1.750000 10 6 0 1.495638 -5.884352 1.750000 11 6 0 3.924533 -6.014355 1.750000 12 6 0 2.784388 -3.828106 1.750000 13 6 0 1.516261 -4.490837 1.750000 14 6 0 2.660975 -6.674889 1.750000 15 1 0 0.519889 -6.353189 1.750000 16 6 0 5.156809 -6.797952 1.750000 17 6 0 7.544876 -8.317709 1.750000 18 6 0 6.429783 -6.172976 1.750000 19 6 0 5.094340 -8.211546 1.750000 20 6 0 6.311112 -8.939360 1.750000 21 6 0 7.606580 -6.894796 1.750000 22 1 0 6.491915 -5.094508 1.750000 23 1 0 6.285178 -10.019330 1.750000 24 6 0 3.798859 -8.888913 1.750000 25 6 0 1.284829 -10.201919 1.750000 26 6 0 3.702790 -10.303459 1.750000 27 6 0 2.601989 -8.134078 1.750000 28 6 0 1.362733 -8.823608 1.750000 29 6 0 2.488683 -10.962637 1.750000 30 1 0 4.604768 -10.897886 1.750000 31 1 0 0.441541 -8.259282 1.750000 32 6 0 2.883229 -2.410014 1.750000 33 6 0 2.996786 -1.198812 1.750000 34 6 0 0.297163 -3.759835 1.750000 35 6 0 -0.755118 -3.148965 1.750000 36 6 0 -1.960745 -2.388863 1.750000 37 6 0 -4.321473 -0.874756 1.750000 38 6 0 -3.216039 -3.035612 1.750000 39 6 0 -1.897810 -0.989731 1.750000 40 6 0 -3.078533 -0.224408 1.750000 41 6 0 -4.387314 -2.274101 1.750000 42 1 0 -3.245308 -4.117736 1.750000 43 1 0 -0.935672 -0.494356 1.750000 44 1 0 -5.244897 -0.306496 1.750000 45 1 0 0.935672 0.494356 1.750000 46 1 0 5.244897 0.306496 1.750000 47 1 0 3.245308 4.117736 1.750000 48 6 0 -0.297163 3.759835 1.750000 49 6 0 -2.996786 1.198812 1.750000 50 6 0 -2.883229 2.410014 1.750000 51 6 0 -1.516261 4.490837 1.750000 52 6 0 -3.924533 6.014355 1.750000 53 6 0 -2.784388 3.828106 1.750000 54 6 0 -1.495638 5.884352 1.750000 55 6 0 -2.660975 6.674889 1.750000 56 6 0 -3.940363 4.606347 1.750000 57 1 0 -0.519889 6.353189 1.750000 58 1 0 -4.881869 4.072188 1.750000 59 6 0 -2.601989 8.134078 1.750000 60 6 0 -2.488683 10.962637 1.750000 61 6 0 -3.798859 8.888913 1.750000 62 6 0 -1.362733 8.823608 1.750000 63 6 0 -1.284829 10.201919 1.750000 64 6 0 -3.702790 10.303459 1.750000 65 1 0 -0.441541 8.259282 1.750000 66 1 0 -4.604768 10.897886 1.750000 67 6 0 -5.156809 6.797952 1.750000 68 6 0 -7.544876 8.317709 1.750000 69 6 0 -6.429783 6.172976 1.750000 70 6 0 -5.094340 8.211546 1.750000 71 6 0 -6.311112 8.939360 1.750000 72 6 0 -7.606580 6.894796 1.750000 73 1 0 -6.491915 5.094508 1.750000 74 1 0 -6.285178 10.019330 1.750000 75 8 0 -2.324297 12.312947 1.750000 76 8 0 -0.134266 10.928869 1.750000 77 6 0 1.110822 10.234447 1.750000 78 1 0 1.178726 9.590301 0.861188 79 1 0 1.178726 9.590301 2.638812 80 6 0 2.214257 11.278326 1.750000 81 1 0 2.141631 11.914786 2.637287 82 1 0 2.141631 11.914786 0.862713 83 1 0 3.194869 10.790079 1.750000 84 6 0 -3.483662 13.142209 1.750000 85 1 0 -4.095030 12.928013 2.638860 86 1 0 -4.095030 12.928013 0.861140 87 6 0 -3.012245 14.586074 1.750000 88 1 0 -3.873218 15.263367 1.750000 89 1 0 -2.405951 14.792880 0.862743 90 1 0 -2.405951 14.792880 2.637257 91 8 0 -8.859496 6.364917 1.750000 92 8 0 -8.747819 8.952856 1.750000 93 6 0 -8.999431 4.945407 1.750000 94 1 0 -8.509074 4.522493 2.638784 95 1 0 -8.509074 4.522493 0.861216 96 6 0 -8.769303 10.377997 1.750000 97 1 0 -8.245310 10.758820 0.861095 98 1 0 -8.245310 10.758820 2.638905 99 6 0 -10.224856 10.812212 1.750000 100 1 0 -10.291788 11.905613 1.750000 101 1 0 -10.739873 10.431268 2.637236 102 1 0 -10.739873 10.431268 0.862764 103 6 0 -10.486060 4.634284 1.750000 104 1 0 -10.967574 5.056680 2.637362 105 1 0 -10.643489 3.550287 1.750000 106 1 0 -10.967574 5.056680 0.862638 107 8 0 8.859496 -6.364917 1.750000 108 8 0 8.747819 -8.952856 1.750000 109 8 0 0.134266 -10.928869 1.750000 110 8 0 2.324297 -12.312947 1.750000 111 6 0 3.483662 -13.142209 1.750000 112 1 0 4.095030 -12.928013 2.638860 113 1 0 4.095030 -12.928013 0.861140 114 6 0 -1.110822 -10.234447 1.750000 115 1 0 -1.178726 -9.590301 2.638812 116 1 0 -1.178726 -9.590301 0.861188 117 6 0 3.012245 -14.586074 1.750000 118 1 0 2.405951 -14.792880 2.637257 119 1 0 3.873218 -15.263367 1.750000 120 1 0 2.405951 -14.792880 0.862743 121 6 0 -2.214257 -11.278326 1.750000 122 1 0 -3.194869 -10.790079 1.750000 123 1 0 -2.141631 -11.914786 2.637287 124 1 0 -2.141631 -11.914786 0.862713 125 6 0 8.769303 -10.377997 1.750000 126 1 0 8.245310 -10.758820 0.861095 127 1 0 8.245310 -10.758820 2.638905 128 6 0 10.224856 -10.812212 1.750000 129 1 0 10.739873 -10.431268 0.862764 130 1 0 10.291788 -11.905613 1.750000 131 1 0 10.739873 -10.431268 2.637236 132 6 0 8.999431 -4.945407 1.750000 133 1 0 8.509074 -4.522493 2.638784 134 1 0 8.509074 -4.522493 0.861216 135 6 0 10.486060 -4.634284 1.750000 136 1 0 10.643489 -3.550287 1.750000 137 1 0 10.967574 -5.056680 0.862638 138 1 0 10.967574 -5.056680 2.637362 139 8 0 5.647383 2.798183 1.750000 140 8 0 -5.647383 -2.798183 1.750000 141 6 0 -5.803875 -4.216746 1.750000 142 1 0 -5.318990 -4.645524 2.638742 143 1 0 -5.318990 -4.645524 0.861258 144 6 0 -7.293911 -4.511197 1.750000 145 1 0 -7.770982 -4.083989 2.637564 146 1 0 -7.464146 -5.593249 1.750000 147 1 0 -7.770982 -4.083989 0.862436 148 6 0 5.803875 4.216746 1.750000 149 1 0 5.318990 4.645524 0.861258 150 1 0 5.318990 4.645524 2.638742 151 6 0 7.293911 4.511197 1.750000 152 1 0 7.464146 5.593249 1.750000 153 1 0 7.770982 4.083989 0.862436 154 1 0 7.770982 4.083989 2.637564 155 6 0 1.899279 -0.986909 -1.750000 156 6 0 1.949598 -2.393072 -1.750000 157 6 0 3.195253 -3.038203 -1.750000 158 6 0 4.379295 -2.289506 -1.750000 159 6 0 4.331272 -0.893269 -1.750000 160 6 0 3.081479 -0.235953 -1.750000 161 6 0 3.012599 1.187615 -1.750000 162 1 0 -0.535617 -6.334704 -1.750000 163 6 0 -1.513199 -5.869849 -1.750000 164 6 0 -3.962316 -4.600281 -1.750000 165 6 0 -2.675652 -6.664482 -1.750000 166 6 0 -1.538741 -4.476549 -1.750000 167 6 0 -2.808987 -3.817886 -1.750000 168 6 0 -3.941477 -6.008302 -1.750000 169 1 0 -4.906032 -4.069907 -1.750000 170 6 0 -2.610732 -8.123356 -1.750000 171 6 0 -2.485906 -10.951242 -1.750000 172 6 0 -1.368634 -8.807643 -1.750000 173 6 0 -3.804512 -8.882988 -1.750000 174 6 0 -3.702790 -10.297166 -1.750000 175 6 0 -1.284931 -10.185638 -1.750000 176 1 0 -0.449567 -8.239956 -1.750000 177 1 0 -4.602325 -10.895368 -1.750000 178 6 0 -5.102435 -8.210314 -1.750000 179 6 0 -7.619975 -6.904051 -1.750000 180 6 0 -6.316266 -8.942969 -1.750000 181 6 0 -5.170607 -6.796940 -1.750000 182 6 0 -6.446246 -6.177299 -1.750000 183 6 0 -7.552617 -8.326520 -1.750000 184 1 0 -6.285839 -10.022776 -1.750000 185 1 0 -6.512350 -5.099019 -1.750000 186 6 0 -0.320416 -3.744130 -1.750000 187 6 0 0.736876 -3.142434 -1.750000 188 6 0 -2.909431 -2.399975 -1.750000 189 6 0 -3.012599 -1.187615 -1.750000 190 6 0 -3.081479 0.235953 -1.750000 191 6 0 -3.195253 3.038203 -1.750000 192 6 0 -4.331272 0.893269 -1.750000 193 6 0 -1.899279 0.986909 -1.750000 194 6 0 -1.949598 2.393072 -1.750000 195 6 0 -4.379295 2.289506 -1.750000 196 1 0 -5.234484 0.296565 -1.750000 197 1 0 -0.941632 0.482907 -1.750000 198 1 0 -3.259416 4.120569 -1.750000 199 1 0 0.941632 -0.482907 -1.750000 200 1 0 3.259416 -4.120569 -1.750000 201 1 0 5.234484 -0.296565 -1.750000 202 6 0 2.909431 2.399975 -1.750000 203 6 0 -0.736876 3.142434 -1.750000 204 6 0 0.320416 3.744130 -1.750000 205 6 0 2.808987 3.817886 -1.750000 206 6 0 2.675652 6.664482 -1.750000 207 6 0 1.538741 4.476549 -1.750000 208 6 0 3.962316 4.600281 -1.750000 209 6 0 3.941477 6.008302 -1.750000 210 6 0 1.513199 5.869849 -1.750000 211 1 0 4.906032 4.069907 -1.750000 212 1 0 0.535617 6.334704 -1.750000 213 6 0 5.170607 6.796940 -1.750000 214 6 0 7.552617 8.326520 -1.750000 215 6 0 5.102435 8.210314 -1.750000 216 6 0 6.446246 6.177299 -1.750000 217 6 0 7.619975 6.904051 -1.750000 218 6 0 6.316266 8.942969 -1.750000 219 1 0 6.512350 5.099019 -1.750000 220 1 0 6.285839 10.022776 -1.750000 221 6 0 2.610732 8.123356 -1.750000 222 6 0 2.485906 10.951242 -1.750000 223 6 0 1.368634 8.807643 -1.750000 224 6 0 3.804512 8.882988 -1.750000 225 6 0 3.702790 10.297166 -1.750000 226 6 0 1.284931 10.185638 -1.750000 227 1 0 0.449567 8.239956 -1.750000 228 1 0 4.602325 10.895368 -1.750000 229 8 0 8.753013 8.966369 -1.750000 230 8 0 8.875393 6.378526 -1.750000 231 6 0 9.020710 4.960305 -1.750000 232 1 0 8.532004 4.535214 -2.638812 233 1 0 8.532004 4.535214 -0.861188 234 6 0 10.508709 4.655169 -1.750000 235 1 0 10.988411 5.079719 -0.862713 236 1 0 10.988411 5.079719 -2.637287 237 1 0 10.671217 3.571852 -1.750000 238 6 0 8.767321 10.391710 -1.750000 239 1 0 8.241196 10.769656 -0.861140 240 1 0 8.241196 10.769656 -2.638860 241 6 0 10.220460 10.833715 -1.750000 242 1 0 10.281432 11.927463 -1.750000 243 1 0 10.737621 10.455687 -2.637257 244 1 0 10.737621 10.455687 -0.862743 245 8 0 0.132236 10.908041 -1.750000 246 8 0 2.316208 12.300941 -1.750000 247 6 0 -1.110821 10.208472 -1.750000 248 1 0 -1.175995 9.564221 -0.861216 249 1 0 -1.175995 9.564221 -2.638784 250 6 0 3.471292 13.135967 -1.750000 251 1 0 4.083794 12.925168 -2.638905 252 1 0 4.083794 12.925168 -0.861095 253 6 0 2.992109 14.577341 -1.750000 254 1 0 3.849380 15.259318 -1.750000 255 1 0 2.384656 14.780718 -0.862764 256 1 0 2.384656 14.780718 -2.637236 257 6 0 -2.218373 11.247794 -1.750000 258 1 0 -2.148552 11.884503 -0.862638 259 1 0 -3.196629 10.754997 -1.750000 260 1 0 -2.148552 11.884503 -2.637362 261 8 0 -0.132236 -10.908041 -1.750000 262 8 0 -2.316208 -12.300941 -1.750000 263 8 0 -8.875393 -6.378526 -1.750000 264 8 0 -8.753013 -8.966369 -1.750000 265 6 0 -8.767321 -10.391710 -1.750000 266 1 0 -8.241196 -10.769656 -0.861140 267 1 0 -8.241196 -10.769656 -2.638860 268 6 0 -9.020710 -4.960305 -1.750000 269 1 0 -8.532004 -4.535214 -0.861188 270 1 0 -8.532004 -4.535214 -2.638812 271 6 0 -10.220460 -10.833715 -1.750000 272 1 0 -10.737621 -10.455687 -0.862743 273 1 0 -10.281432 -11.927463 -1.750000 274 1 0 -10.737621 -10.455687 -2.637257 275 6 0 -10.508709 -4.655169 -1.750000 276 1 0 -10.671217 -3.571852 -1.750000 277 1 0 -10.988411 -5.079719 -0.862713 278 1 0 -10.988411 -5.079719 -2.637287 279 6 0 -3.471292 -13.135967 -1.750000 280 1 0 -4.083794 -12.925168 -2.638905 281 1 0 -4.083794 -12.925168 -0.861095 282 6 0 -2.992109 -14.577341 -1.750000 283 1 0 -2.384656 -14.780718 -2.637236 284 1 0 -3.849380 -15.259318 -1.750000 285 1 0 -2.384656 -14.780718 -0.862764 286 6 0 1.110821 -10.208472 -1.750000 287 1 0 1.175995 -9.564221 -0.861216 288 1 0 1.175995 -9.564221 -2.638784 289 6 0 2.218373 -11.247794 -1.750000 290 1 0 3.196629 -10.754997 -1.750000 291 1 0 2.148552 -11.884503 -2.637362 292 1 0 2.148552 -11.884503 -0.862638 293 8 0 5.531344 -3.021093 -1.750000 294 8 0 -5.531344 3.021093 -1.750000 295 6 0 -6.783122 2.335630 -1.750000 296 1 0 -6.856238 1.692498 -0.861258 297 1 0 -6.856238 1.692498 -2.638742 298 6 0 -7.878971 3.387306 -1.750000 299 1 0 -7.802661 4.023136 -0.862436 300 1 0 -8.862979 2.906115 -1.750000 301 1 0 -7.802661 4.023136 -2.637564 302 6 0 6.783122 -2.335630 -1.750000 303 1 0 6.856238 -1.692498 -2.638742 304 1 0 6.856238 -1.692498 -0.861258 305 6 0 7.878971 -3.387306 -1.750000 306 1 0 8.862979 -2.906115 -1.750000 307 1 0 7.802661 -4.023136 -2.637564 308 1 0 7.802661 -4.023136 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 60 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108319 -0.369109 1.750000 2 6 0 2.579778 -1.694836 1.750000 3 6 0 3.961889 -1.934879 1.750000 4 6 0 4.865485 -0.864357 1.750000 5 6 0 4.399205 0.452596 1.750000 6 6 0 3.009478 0.703012 1.750000 7 6 0 2.515078 2.039746 1.750000 8 1 0 1.396993 -6.201917 1.750000 9 6 0 0.324800 -6.053049 1.750000 10 6 0 -2.392955 -5.579991 1.750000 11 6 0 -0.544375 -7.160872 1.750000 12 6 0 -0.119158 -4.732126 1.750000 13 6 0 -1.528793 -4.486586 1.750000 14 6 0 -1.949046 -6.916368 1.750000 15 1 0 -3.452583 -5.358448 1.750000 16 6 0 -0.043118 -8.532466 1.750000 17 6 0 0.927552 -11.191474 1.750000 18 6 0 1.347393 -8.810918 1.750000 19 6 0 -0.952707 -9.616347 1.750000 20 6 0 -0.429817 -10.934237 1.750000 21 6 0 1.842203 -10.099731 1.750000 22 1 0 2.052828 -7.992802 1.750000 23 1 0 -1.107438 -11.775569 1.750000 24 6 0 -2.392955 -9.365782 1.750000 25 6 0 -5.187007 -8.878338 1.750000 26 6 0 -3.329788 -10.429977 1.750000 27 6 0 -2.883610 -8.038555 1.750000 28 6 0 -4.286635 -7.831849 1.750000 29 6 0 -4.694389 -10.214483 1.750000 30 1 0 -2.975582 -11.450490 1.750000 31 1 0 -4.674403 -6.823537 1.750000 32 6 0 0.822032 -3.666803 1.750000 33 6 0 1.649034 -2.774629 1.750000 34 6 0 -2.051589 -3.164751 1.750000 35 6 0 -2.515078 -2.039746 1.750000 36 6 0 -3.009478 -0.703012 1.750000 37 6 0 -3.961889 1.934879 1.750000 38 6 0 -4.399205 -0.452596 1.750000 39 6 0 -2.108319 0.369109 1.750000 40 6 0 -2.579778 1.694836 1.750000 41 6 0 -4.865485 0.864357 1.750000 42 1 0 -5.080783 -1.293607 1.750000 43 1 0 -1.043347 0.176908 1.750000 44 1 0 -4.349036 2.947672 1.750000 45 1 0 1.043347 -0.176908 1.750000 46 1 0 4.349036 -2.947672 1.750000 47 1 0 5.080783 1.293607 1.750000 48 6 0 2.051589 3.164751 1.750000 49 6 0 -1.649034 2.774629 1.750000 50 6 0 -0.822032 3.666803 1.750000 51 6 0 1.528793 4.486586 1.750000 52 6 0 0.544375 7.160872 1.750000 53 6 0 0.119158 4.732126 1.750000 54 6 0 2.392955 5.579991 1.750000 55 6 0 1.949046 6.916368 1.750000 56 6 0 -0.324800 6.053049 1.750000 57 1 0 3.452583 5.358448 1.750000 58 1 0 -1.396993 6.201917 1.750000 59 6 0 2.883610 8.038555 1.750000 60 6 0 4.694389 10.214483 1.750000 61 6 0 2.392955 9.365782 1.750000 62 6 0 4.286635 7.831849 1.750000 63 6 0 5.187007 8.878338 1.750000 64 6 0 3.329788 10.429977 1.750000 65 1 0 4.674403 6.823537 1.750000 66 1 0 2.975582 11.450490 1.750000 67 6 0 0.043118 8.532466 1.750000 68 6 0 -0.927552 11.191474 1.750000 69 6 0 -1.347393 8.810918 1.750000 70 6 0 0.952707 9.616347 1.750000 71 6 0 0.429817 10.934237 1.750000 72 6 0 -1.842203 10.099731 1.750000 73 1 0 -2.052828 7.992802 1.750000 74 1 0 1.107438 11.775569 1.750000 75 8 0 5.646361 11.186135 1.750000 76 8 0 6.542408 8.755290 1.750000 77 6 0 7.108086 7.446674 1.750000 78 1 0 6.770088 6.894141 0.861188 79 1 0 6.770088 6.894141 2.638812 80 6 0 8.618898 7.603826 1.750000 81 1 0 8.948472 8.153132 2.637287 82 1 0 8.948472 8.153132 0.862713 83 1 0 9.100110 6.619743 1.750000 84 6 0 5.230753 12.549613 1.750000 85 1 0 4.615232 12.751566 2.638860 86 1 0 4.615232 12.751566 0.861140 87 6 0 6.483315 13.408721 1.750000 88 1 0 6.212067 14.470053 1.750000 89 1 0 7.090313 13.203990 0.862743 90 1 0 7.090313 13.203990 2.637257 91 8 0 -3.158941 10.441453 1.750000 92 8 0 -1.495843 12.427406 1.750000 93 6 0 -4.133608 9.400005 1.750000 94 1 0 -4.001735 8.766037 2.638784 95 1 0 -4.001735 8.766037 0.861216 96 6 0 -0.645859 13.571528 1.750000 97 1 0 0.001691 13.554975 0.861095 98 1 0 0.001691 13.554975 2.638905 99 6 0 -1.536876 14.801676 1.750000 100 1 0 -0.924787 15.710165 1.750000 101 1 0 -2.177376 14.812672 2.637236 102 1 0 -2.177376 14.812672 0.862764 103 6 0 -5.502741 10.057529 1.750000 104 1 0 -5.627911 10.685706 2.637362 105 1 0 -6.287171 9.293002 1.750000 106 1 0 -5.627911 10.685706 0.862638 107 8 0 3.158941 -10.441453 1.750000 108 8 0 1.495843 -12.427406 1.750000 109 8 0 -6.542408 -8.755290 1.750000 110 8 0 -5.646361 -11.186135 1.750000 111 6 0 -5.230753 -12.549613 1.750000 112 1 0 -4.615232 -12.751566 2.638860 113 1 0 -4.615232 -12.751566 0.861140 114 6 0 -7.108086 -7.446674 1.750000 115 1 0 -6.770088 -6.894141 2.638812 116 1 0 -6.770088 -6.894141 0.861188 117 6 0 -6.483315 -13.408721 1.750000 118 1 0 -7.090313 -13.203990 2.637257 119 1 0 -6.212067 -14.470053 1.750000 120 1 0 -7.090313 -13.203990 0.862743 121 6 0 -8.618898 -7.603826 1.750000 122 1 0 -9.100110 -6.619743 1.750000 123 1 0 -8.948472 -8.153132 2.637287 124 1 0 -8.948472 -8.153132 0.862713 125 6 0 0.645859 -13.571528 1.750000 126 1 0 -0.001691 -13.554975 0.861095 127 1 0 -0.001691 -13.554975 2.638905 128 6 0 1.536876 -14.801676 1.750000 129 1 0 2.177376 -14.812672 0.862764 130 1 0 0.924787 -15.710165 1.750000 131 1 0 2.177376 -14.812672 2.637236 132 6 0 4.133608 -9.400005 1.750000 133 1 0 4.001735 -8.766037 2.638784 134 1 0 4.001735 -8.766037 0.861216 135 6 0 5.502741 -10.057529 1.750000 136 1 0 6.287171 -9.293002 1.750000 137 1 0 5.627911 -10.685706 0.862638 138 1 0 5.627911 -10.685706 2.637362 139 8 0 6.184373 -1.215032 1.750000 140 8 0 -6.184373 1.215032 1.750000 141 6 0 -7.171604 0.184410 1.750000 142 1 0 -7.047641 -0.450884 2.638742 143 1 0 -7.047641 -0.450884 0.861258 144 6 0 -8.533298 0.857237 1.750000 145 1 0 -8.652015 1.486530 2.637564 146 1 0 -9.326709 0.102045 1.750000 147 1 0 -8.652015 1.486530 0.862436 148 6 0 7.171604 -0.184410 1.750000 149 1 0 7.047641 0.450884 0.861258 150 1 0 7.047641 0.450884 2.638742 151 6 0 8.533298 -0.857237 1.750000 152 1 0 9.326709 -0.102045 1.750000 153 1 0 8.652015 -1.486530 0.862436 154 1 0 8.652015 -1.486530 2.637564 155 6 0 0.734502 -2.010413 -1.750000 156 6 0 -0.177882 -3.081572 -1.750000 157 6 0 0.305291 -4.398536 -1.750000 158 6 0 1.684187 -4.645812 -1.750000 159 6 0 2.591562 -3.583525 -1.750000 160 6 0 2.113565 -2.254779 -1.750000 161 6 0 3.024011 -1.158248 -1.750000 162 1 0 -4.672521 -4.310790 -1.750000 163 6 0 -5.079694 -3.307810 -1.750000 164 6 0 -6.028891 -0.717636 -1.750000 165 6 0 -6.473684 -3.108993 -1.750000 166 6 0 -4.157720 -2.262869 -1.750000 167 6 0 -4.649894 -0.919319 -1.750000 168 6 0 -6.964274 -1.770260 -1.750000 169 1 0 -6.366843 0.310801 -1.750000 170 6 0 -7.410891 -4.228891 -1.750000 171 6 0 -9.228324 -6.399020 -1.750000 172 6 0 -6.956782 -5.572335 -1.750000 173 6 0 -8.804354 -3.983105 -1.750000 174 6 0 -9.684236 -5.094886 -1.750000 175 6 0 -7.825522 -6.645260 -1.750000 176 1 0 -5.895555 -5.774202 -1.750000 177 1 0 -10.751661 -4.928715 -1.750000 178 6 0 -9.307482 -2.610531 -1.750000 179 6 0 -10.282370 0.052911 -1.750000 180 6 0 -10.697519 -2.331307 -1.750000 181 6 0 -8.403397 -1.521998 -1.750000 182 6 0 -8.925898 -0.203589 -1.750000 183 6 0 -11.193196 -1.041781 -1.750000 184 1 0 -11.404206 -3.148316 -1.750000 185 1 0 -8.246558 0.636384 -1.750000 186 6 0 -2.764528 -2.545302 -1.750000 187 6 0 -1.578382 -2.815420 -1.750000 188 6 0 -3.766549 0.194352 -1.750000 189 6 0 -3.024011 1.158248 -1.750000 190 6 0 -2.113565 2.254779 -1.750000 191 6 0 -0.305291 4.398536 -1.750000 192 6 0 -2.591562 3.583525 -1.750000 193 6 0 -0.734502 2.010413 -1.750000 194 6 0 0.177882 3.081572 -1.750000 195 6 0 -1.684187 4.645812 -1.750000 196 1 0 -3.660688 3.753283 -1.750000 197 1 0 -0.368467 0.992019 -1.750000 198 1 0 0.378241 5.240211 -1.750000 199 1 0 0.368467 -0.992019 -1.750000 200 1 0 -0.378241 -5.240211 -1.750000 201 1 0 3.660688 -3.753283 -1.750000 202 6 0 3.766549 -0.194352 -1.750000 203 6 0 1.578382 2.815420 -1.750000 204 6 0 2.764528 2.545302 -1.750000 205 6 0 4.649894 0.919319 -1.750000 206 6 0 6.473684 3.108993 -1.750000 207 6 0 4.157720 2.262869 -1.750000 208 6 0 6.028891 0.717636 -1.750000 209 6 0 6.964274 1.770260 -1.750000 210 6 0 5.079694 3.307810 -1.750000 211 1 0 6.366843 -0.310801 -1.750000 212 1 0 4.672521 4.310790 -1.750000 213 6 0 8.403397 1.521998 -1.750000 214 6 0 11.193196 1.041781 -1.750000 215 6 0 9.307482 2.610531 -1.750000 216 6 0 8.925898 0.203589 -1.750000 217 6 0 10.282370 -0.052911 -1.750000 218 6 0 10.697519 2.331307 -1.750000 219 1 0 8.246558 -0.636384 -1.750000 220 1 0 11.404206 3.148316 -1.750000 221 6 0 7.410891 4.228891 -1.750000 222 6 0 9.228324 6.399020 -1.750000 223 6 0 6.956782 5.572335 -1.750000 224 6 0 8.804354 3.983105 -1.750000 225 6 0 9.684236 5.094886 -1.750000 226 6 0 7.825522 6.645260 -1.750000 227 1 0 5.895555 5.774202 -1.750000 228 1 0 10.751661 4.928715 -1.750000 229 8 0 12.510658 0.703176 -1.750000 230 8 0 10.853507 -1.288246 -1.750000 231 6 0 10.003052 -2.432446 -1.750000 232 1 0 9.355545 -2.415997 -2.638812 233 1 0 9.355545 -2.415997 -0.861188 234 6 0 10.894555 -3.662271 -1.750000 235 1 0 11.535056 -3.673038 -0.862713 236 1 0 11.535056 -3.673038 -2.637287 237 1 0 10.282921 -4.571055 -1.750000 238 6 0 13.483660 1.744842 -1.750000 239 1 0 13.350796 2.378875 -0.861140 240 1 0 13.350796 2.378875 -2.638860 241 6 0 14.853951 1.089645 -1.750000 242 1 0 15.637467 1.855219 -1.750000 243 1 0 14.980147 0.461604 -2.637257 244 1 0 14.980147 0.461604 -0.862743 245 8 0 7.463093 7.956449 -1.750000 246 8 0 10.014527 7.509141 -1.750000 247 6 0 6.073839 8.279812 -1.750000 248 1 0 5.590744 7.848623 -0.861216 249 1 0 5.590744 7.848623 -2.638784 250 6 0 11.430358 7.345094 -1.750000 251 1 0 11.739798 6.776023 -2.638905 252 1 0 11.739798 6.776023 -0.861095 253 6 0 12.050189 8.731812 -1.750000 254 1 0 13.143009 8.655971 -1.750000 255 1 0 11.739462 9.291998 -0.862764 256 1 0 11.739462 9.291998 -2.637236 257 6 0 5.958705 9.794278 -1.750000 258 1 0 6.440138 10.216767 -0.862638 259 1 0 4.904390 10.091351 -1.750000 260 1 0 6.440138 10.216767 -2.637362 261 8 0 -7.463093 -7.956449 -1.750000 262 8 0 -10.014527 -7.509141 -1.750000 263 8 0 -10.853507 1.288246 -1.750000 264 8 0 -12.510658 -0.703176 -1.750000 265 6 0 -13.483660 -1.744842 -1.750000 266 1 0 -13.350796 -2.378875 -0.861140 267 1 0 -13.350796 -2.378875 -2.638860 268 6 0 -10.003052 2.432446 -1.750000 269 1 0 -9.355545 2.415997 -0.861188 270 1 0 -9.355545 2.415997 -2.638812 271 6 0 -14.853951 -1.089645 -1.750000 272 1 0 -14.980147 -0.461604 -0.862743 273 1 0 -15.637467 -1.855219 -1.750000 274 1 0 -14.980147 -0.461604 -2.637257 275 6 0 -10.894555 3.662271 -1.750000 276 1 0 -10.282921 4.571055 -1.750000 277 1 0 -11.535056 3.673038 -0.862713 278 1 0 -11.535056 3.673038 -2.637287 279 6 0 -11.430358 -7.345094 -1.750000 280 1 0 -11.739798 -6.776023 -2.638905 281 1 0 -11.739798 -6.776023 -0.861095 282 6 0 -12.050189 -8.731812 -1.750000 283 1 0 -11.739462 -9.291998 -2.637236 284 1 0 -13.143009 -8.655971 -1.750000 285 1 0 -11.739462 -9.291998 -0.862764 286 6 0 -6.073839 -8.279812 -1.750000 287 1 0 -5.590744 -7.848623 -0.861216 288 1 0 -5.590744 -7.848623 -2.638784 289 6 0 -5.958705 -9.794278 -1.750000 290 1 0 -4.904390 -10.091351 -1.750000 291 1 0 -6.440138 -10.216767 -2.637362 292 1 0 -6.440138 -10.216767 -0.862638 293 8 0 2.039938 -5.963340 -1.750000 294 8 0 -2.039938 5.963340 -1.750000 295 6 0 -3.426099 6.302996 -1.750000 296 1 0 -3.914298 5.877995 -0.861258 297 1 0 -3.914298 5.877995 -2.638742 298 6 0 -3.524260 7.818672 -1.750000 299 1 0 -3.038635 8.236130 -0.862436 300 1 0 -4.574981 8.128189 -1.750000 301 1 0 -3.038635 8.236130 -2.637564 302 6 0 3.426099 -6.302996 -1.750000 303 1 0 3.914298 -5.877995 -2.638742 304 1 0 3.914298 -5.877995 -0.861258 305 6 0 3.524260 -7.818672 -1.750000 306 1 0 4.574981 -8.128189 -1.750000 307 1 0 3.038635 -8.236130 -2.637564 308 1 0 3.038635 -8.236130 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 65 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108319 -0.369109 1.750000 2 6 0 2.579778 -1.694836 1.750000 3 6 0 3.961889 -1.934879 1.750000 4 6 0 4.865485 -0.864357 1.750000 5 6 0 4.399205 0.452596 1.750000 6 6 0 3.009478 0.703012 1.750000 7 6 0 2.515078 2.039746 1.750000 8 1 0 1.396993 -6.201917 1.750000 9 6 0 0.324800 -6.053049 1.750000 10 6 0 -2.392955 -5.579991 1.750000 11 6 0 -0.544375 -7.160872 1.750000 12 6 0 -0.119158 -4.732126 1.750000 13 6 0 -1.528793 -4.486586 1.750000 14 6 0 -1.949046 -6.916368 1.750000 15 1 0 -3.452583 -5.358448 1.750000 16 6 0 -0.043118 -8.532466 1.750000 17 6 0 0.927552 -11.191474 1.750000 18 6 0 1.347393 -8.810918 1.750000 19 6 0 -0.952707 -9.616347 1.750000 20 6 0 -0.429817 -10.934237 1.750000 21 6 0 1.842203 -10.099731 1.750000 22 1 0 2.052828 -7.992802 1.750000 23 1 0 -1.107438 -11.775569 1.750000 24 6 0 -2.392955 -9.365782 1.750000 25 6 0 -5.187007 -8.878338 1.750000 26 6 0 -3.329788 -10.429977 1.750000 27 6 0 -2.883610 -8.038555 1.750000 28 6 0 -4.286635 -7.831849 1.750000 29 6 0 -4.694389 -10.214483 1.750000 30 1 0 -2.975582 -11.450490 1.750000 31 1 0 -4.674403 -6.823537 1.750000 32 6 0 0.822032 -3.666803 1.750000 33 6 0 1.649034 -2.774629 1.750000 34 6 0 -2.051589 -3.164751 1.750000 35 6 0 -2.515078 -2.039746 1.750000 36 6 0 -3.009478 -0.703012 1.750000 37 6 0 -3.961889 1.934879 1.750000 38 6 0 -4.399205 -0.452596 1.750000 39 6 0 -2.108319 0.369109 1.750000 40 6 0 -2.579778 1.694836 1.750000 41 6 0 -4.865485 0.864357 1.750000 42 1 0 -5.080783 -1.293607 1.750000 43 1 0 -1.043347 0.176908 1.750000 44 1 0 -4.349036 2.947672 1.750000 45 1 0 1.043347 -0.176908 1.750000 46 1 0 4.349036 -2.947672 1.750000 47 1 0 5.080783 1.293607 1.750000 48 6 0 2.051589 3.164751 1.750000 49 6 0 -1.649034 2.774629 1.750000 50 6 0 -0.822032 3.666803 1.750000 51 6 0 1.528793 4.486586 1.750000 52 6 0 0.544375 7.160872 1.750000 53 6 0 0.119158 4.732126 1.750000 54 6 0 2.392955 5.579991 1.750000 55 6 0 1.949046 6.916368 1.750000 56 6 0 -0.324800 6.053049 1.750000 57 1 0 3.452583 5.358448 1.750000 58 1 0 -1.396993 6.201917 1.750000 59 6 0 2.883610 8.038555 1.750000 60 6 0 4.694389 10.214483 1.750000 61 6 0 2.392955 9.365782 1.750000 62 6 0 4.286635 7.831849 1.750000 63 6 0 5.187007 8.878338 1.750000 64 6 0 3.329788 10.429977 1.750000 65 1 0 4.674403 6.823537 1.750000 66 1 0 2.975582 11.450490 1.750000 67 6 0 0.043118 8.532466 1.750000 68 6 0 -0.927552 11.191474 1.750000 69 6 0 -1.347393 8.810918 1.750000 70 6 0 0.952707 9.616347 1.750000 71 6 0 0.429817 10.934237 1.750000 72 6 0 -1.842203 10.099731 1.750000 73 1 0 -2.052828 7.992802 1.750000 74 1 0 1.107438 11.775569 1.750000 75 8 0 5.646361 11.186135 1.750000 76 8 0 6.542408 8.755290 1.750000 77 6 0 7.108086 7.446674 1.750000 78 1 0 6.770088 6.894141 0.861188 79 1 0 6.770088 6.894141 2.638812 80 6 0 8.618898 7.603826 1.750000 81 1 0 8.948472 8.153132 2.637287 82 1 0 8.948472 8.153132 0.862713 83 1 0 9.100110 6.619743 1.750000 84 6 0 5.230753 12.549613 1.750000 85 1 0 4.615232 12.751566 2.638860 86 1 0 4.615232 12.751566 0.861140 87 6 0 6.483315 13.408721 1.750000 88 1 0 6.212067 14.470053 1.750000 89 1 0 7.090313 13.203990 0.862743 90 1 0 7.090313 13.203990 2.637257 91 8 0 -3.158941 10.441453 1.750000 92 8 0 -1.495843 12.427406 1.750000 93 6 0 -4.133608 9.400005 1.750000 94 1 0 -4.001735 8.766037 2.638784 95 1 0 -4.001735 8.766037 0.861216 96 6 0 -0.645859 13.571528 1.750000 97 1 0 0.001691 13.554975 0.861095 98 1 0 0.001691 13.554975 2.638905 99 6 0 -1.536876 14.801676 1.750000 100 1 0 -0.924787 15.710165 1.750000 101 1 0 -2.177376 14.812672 2.637236 102 1 0 -2.177376 14.812672 0.862764 103 6 0 -5.502741 10.057529 1.750000 104 1 0 -5.627911 10.685706 2.637362 105 1 0 -6.287171 9.293002 1.750000 106 1 0 -5.627911 10.685706 0.862638 107 8 0 3.158941 -10.441453 1.750000 108 8 0 1.495843 -12.427406 1.750000 109 8 0 -6.542408 -8.755290 1.750000 110 8 0 -5.646361 -11.186135 1.750000 111 6 0 -5.230753 -12.549613 1.750000 112 1 0 -4.615232 -12.751566 2.638860 113 1 0 -4.615232 -12.751566 0.861140 114 6 0 -7.108086 -7.446674 1.750000 115 1 0 -6.770088 -6.894141 2.638812 116 1 0 -6.770088 -6.894141 0.861188 117 6 0 -6.483315 -13.408721 1.750000 118 1 0 -7.090313 -13.203990 2.637257 119 1 0 -6.212067 -14.470053 1.750000 120 1 0 -7.090313 -13.203990 0.862743 121 6 0 -8.618898 -7.603826 1.750000 122 1 0 -9.100110 -6.619743 1.750000 123 1 0 -8.948472 -8.153132 2.637287 124 1 0 -8.948472 -8.153132 0.862713 125 6 0 0.645859 -13.571528 1.750000 126 1 0 -0.001691 -13.554975 0.861095 127 1 0 -0.001691 -13.554975 2.638905 128 6 0 1.536876 -14.801676 1.750000 129 1 0 2.177376 -14.812672 0.862764 130 1 0 0.924787 -15.710165 1.750000 131 1 0 2.177376 -14.812672 2.637236 132 6 0 4.133608 -9.400005 1.750000 133 1 0 4.001735 -8.766037 2.638784 134 1 0 4.001735 -8.766037 0.861216 135 6 0 5.502741 -10.057529 1.750000 136 1 0 6.287171 -9.293002 1.750000 137 1 0 5.627911 -10.685706 0.862638 138 1 0 5.627911 -10.685706 2.637362 139 8 0 6.184373 -1.215032 1.750000 140 8 0 -6.184373 1.215032 1.750000 141 6 0 -7.171604 0.184410 1.750000 142 1 0 -7.047641 -0.450884 2.638742 143 1 0 -7.047641 -0.450884 0.861258 144 6 0 -8.533298 0.857237 1.750000 145 1 0 -8.652015 1.486530 2.637564 146 1 0 -9.326709 0.102045 1.750000 147 1 0 -8.652015 1.486530 0.862436 148 6 0 7.171604 -0.184410 1.750000 149 1 0 7.047641 0.450884 0.861258 150 1 0 7.047641 0.450884 2.638742 151 6 0 8.533298 -0.857237 1.750000 152 1 0 9.326709 -0.102045 1.750000 153 1 0 8.652015 -1.486530 0.862436 154 1 0 8.652015 -1.486530 2.637564 155 6 0 0.556488 -2.066778 -1.750000 156 6 0 -0.445782 -3.054342 -1.750000 157 6 0 -0.079229 -4.408406 -1.750000 158 6 0 1.272869 -4.774920 -1.750000 159 6 0 2.269376 -3.795759 -1.750000 160 6 0 1.909005 -2.430408 -1.750000 161 6 0 2.911556 -1.417401 -1.750000 162 1 0 -5.030451 -3.887149 -1.750000 163 6 0 -5.348659 -2.852498 -1.750000 164 6 0 -6.068495 -0.189453 -1.750000 165 6 0 -6.720016 -2.532944 -1.750000 166 6 0 -4.339121 -1.891889 -1.750000 167 6 0 -4.712324 -0.510556 -1.750000 168 6 0 -7.092061 -1.156548 -1.750000 169 1 0 -6.315528 0.864525 -1.750000 170 6 0 -7.751263 -3.566898 -1.750000 171 6 0 -9.750919 -5.570369 -1.750000 172 6 0 -7.415970 -4.944808 -1.750000 173 6 0 -9.118002 -3.200598 -1.750000 174 6 0 -10.091433 -4.231462 -1.750000 175 6 0 -8.374916 -5.937934 -1.750000 176 1 0 -6.376376 -5.238398 -1.750000 177 1 0 -11.140313 -3.972891 -1.750000 178 6 0 -9.499587 -1.789397 -1.750000 179 6 0 -10.238631 0.948877 -1.750000 180 6 0 -10.859999 -1.390085 -1.750000 181 6 0 -8.504071 -0.783802 -1.750000 182 6 0 -8.909676 0.575129 -1.750000 183 6 0 -11.241400 -0.062266 -1.750000 184 1 0 -11.635204 -2.142393 -1.750000 185 1 0 -8.159713 1.352697 -1.750000 186 6 0 -2.975846 -2.294672 -1.750000 187 6 0 -1.817756 -2.667141 -1.750000 188 6 0 -3.735278 0.521889 -1.750000 189 6 0 -2.911556 1.417401 -1.750000 190 6 0 -1.909005 2.430408 -1.750000 191 6 0 0.079229 4.408406 -1.750000 192 6 0 -2.269376 3.795759 -1.750000 193 6 0 -0.556488 2.066778 -1.750000 194 6 0 0.445782 3.054342 -1.750000 195 6 0 -1.272869 4.774920 -1.750000 196 1 0 -3.319638 4.058051 -1.750000 197 1 0 -0.280604 1.020359 -1.750000 198 1 0 0.833516 5.187305 -1.750000 199 1 0 0.280604 -1.020359 -1.750000 200 1 0 -0.833516 -5.187305 -1.750000 201 1 0 3.319638 -4.058051 -1.750000 202 6 0 3.735278 -0.521889 -1.750000 203 6 0 1.817756 2.667141 -1.750000 204 6 0 2.975846 2.294672 -1.750000 205 6 0 4.712324 0.510556 -1.750000 206 6 0 6.720016 2.532944 -1.750000 207 6 0 4.339121 1.891889 -1.750000 208 6 0 6.068495 0.189453 -1.750000 209 6 0 7.092061 1.156548 -1.750000 210 6 0 5.348659 2.852498 -1.750000 211 1 0 6.315528 -0.864525 -1.750000 212 1 0 5.030451 3.887149 -1.750000 213 6 0 8.504071 0.783802 -1.750000 214 6 0 11.241400 0.062266 -1.750000 215 6 0 9.499587 1.789397 -1.750000 216 6 0 8.909676 -0.575129 -1.750000 217 6 0 10.238631 -0.948877 -1.750000 218 6 0 10.859999 1.390085 -1.750000 219 1 0 8.159713 -1.352697 -1.750000 220 1 0 11.635204 2.142393 -1.750000 221 6 0 7.751263 3.566898 -1.750000 222 6 0 9.750919 5.570369 -1.750000 223 6 0 7.415970 4.944808 -1.750000 224 6 0 9.118002 3.200598 -1.750000 225 6 0 10.091433 4.231462 -1.750000 226 6 0 8.374916 5.937934 -1.750000 227 1 0 6.376376 5.238398 -1.750000 228 1 0 11.140313 3.972891 -1.750000 229 8 0 12.524337 -0.389876 -1.750000 230 8 0 10.699928 -2.229290 -1.750000 231 6 0 9.752985 -3.295013 -1.750000 232 1 0 9.109376 -3.222193 -2.638812 233 1 0 9.109376 -3.222193 -0.861188 234 6 0 10.533910 -4.597858 -1.750000 235 1 0 11.171035 -4.664408 -0.862713 236 1 0 11.171035 -4.664408 -2.637287 237 1 0 9.845397 -5.449877 -1.750000 238 6 0 13.584424 0.563024 -1.750000 239 1 0 13.507324 1.206224 -0.861140 240 1 0 13.507324 1.206224 -2.638860 241 6 0 14.892396 -0.209108 -1.750000 242 1 0 15.739654 0.485264 -1.750000 243 1 0 14.963375 -0.845758 -2.637257 244 1 0 14.963375 -0.845758 -0.862743 245 8 0 8.128144 7.275721 -1.750000 246 8 0 10.630884 6.607743 -1.750000 247 6 0 6.772360 7.718935 -1.750000 248 1 0 6.253522 7.331491 -0.861216 249 1 0 6.253522 7.331491 -2.638784 250 6 0 12.027030 6.320923 -1.750000 251 1 0 12.285694 5.727048 -2.638905 252 1 0 12.285694 5.727048 -0.861095 253 6 0 12.765362 7.648341 -1.750000 254 1 0 13.847413 7.477544 -1.750000 255 1 0 12.504641 8.233478 -0.862764 256 1 0 12.504641 8.233478 -2.637236 257 6 0 6.789658 9.237672 -1.750000 258 1 0 7.306081 9.616594 -0.862638 259 1 0 5.765246 9.625505 -1.750000 260 1 0 7.306081 9.616594 -2.637362 261 8 0 -8.128144 -7.275721 -1.750000 262 8 0 -10.630884 -6.607743 -1.750000 263 8 0 -10.699928 2.229290 -1.750000 264 8 0 -12.524337 0.389876 -1.750000 265 6 0 -13.584424 -0.563024 -1.750000 266 1 0 -13.507324 -1.206224 -0.861140 267 1 0 -13.507324 -1.206224 -2.638860 268 6 0 -9.752985 3.295013 -1.750000 269 1 0 -9.109376 3.222193 -0.861188 270 1 0 -9.109376 3.222193 -2.638812 271 6 0 -14.892396 0.209108 -1.750000 272 1 0 -14.963375 0.845758 -0.862743 273 1 0 -15.739654 -0.485264 -1.750000 274 1 0 -14.963375 0.845758 -2.637257 275 6 0 -10.533910 4.597858 -1.750000 276 1 0 -9.845397 5.449877 -1.750000 277 1 0 -11.171035 4.664408 -0.862713 278 1 0 -11.171035 4.664408 -2.637287 279 6 0 -12.027030 -6.320923 -1.750000 280 1 0 -12.285694 -5.727048 -2.638905 281 1 0 -12.285694 -5.727048 -0.861095 282 6 0 -12.765362 -7.648341 -1.750000 283 1 0 -12.504641 -8.233478 -2.637236 284 1 0 -13.847413 -7.477544 -1.750000 285 1 0 -12.504641 -8.233478 -0.862764 286 6 0 -6.772360 -7.718935 -1.750000 287 1 0 -6.253522 -7.331491 -0.861216 288 1 0 -6.253522 -7.331491 -2.638784 289 6 0 -6.789658 -9.237672 -1.750000 290 1 0 -5.765246 -9.625505 -1.750000 291 1 0 -7.306081 -9.616594 -2.637362 292 1 0 -7.306081 -9.616594 -0.862638 293 8 0 1.512436 -6.118440 -1.750000 294 8 0 -1.512436 6.118440 -1.750000 295 6 0 -2.863719 6.577616 -1.750000 296 1 0 -3.387101 6.196781 -0.861258 297 1 0 -3.387101 6.196781 -2.638742 298 6 0 -2.829407 8.096079 -1.750000 299 1 0 -2.309246 8.469624 -0.862436 300 1 0 -3.849153 8.495995 -1.750000 301 1 0 -2.309246 8.469624 -2.637564 302 6 0 2.863719 -6.577616 -1.750000 303 1 0 3.387101 -6.196781 -2.638742 304 1 0 3.387101 -6.196781 -0.861258 305 6 0 2.829407 -8.096079 -1.750000 306 1 0 3.849153 -8.495995 -1.750000 307 1 0 2.309246 -8.469624 -2.637564 308 1 0 2.309246 -8.469624 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 70 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.112778 -0.342665 1.750000 2 6 0 2.600810 -1.662381 1.750000 3 6 0 3.985820 -1.885089 1.750000 4 6 0 4.875933 -0.803330 1.750000 5 6 0 4.393189 0.507678 1.750000 6 6 0 3.000434 0.740662 1.750000 7 6 0 2.489325 2.071097 1.750000 8 1 0 1.474586 -6.183927 1.750000 9 6 0 0.400613 -6.048505 1.750000 10 6 0 -2.322856 -5.609534 1.750000 11 6 0 -0.454614 -7.167130 1.750000 12 6 0 -0.059861 -4.733247 1.750000 13 6 0 -1.472461 -4.505388 1.750000 14 6 0 -1.862239 -6.940245 1.750000 15 1 0 -3.385177 -5.401284 1.750000 16 6 0 0.063788 -8.532336 1.750000 17 6 0 1.067696 -11.178974 1.750000 18 6 0 1.457678 -8.793345 1.750000 19 6 0 -0.832150 -9.627529 1.750000 20 6 0 -0.292790 -10.938764 1.750000 21 6 0 1.968597 -10.075857 1.750000 22 1 0 2.152808 -7.966455 1.750000 23 1 0 -0.959816 -11.788519 1.750000 24 6 0 -2.275424 -9.395028 1.750000 25 6 0 -5.075365 -8.942629 1.750000 26 6 0 -3.198851 -10.470877 1.750000 27 6 0 -2.782669 -8.074052 1.750000 28 6 0 -4.188175 -7.884941 1.750000 29 6 0 -4.566044 -10.272497 1.750000 30 1 0 -2.831887 -11.486872 1.750000 31 1 0 -4.588545 -6.881566 1.750000 32 6 0 0.867909 -3.656216 1.750000 33 6 0 1.683667 -2.753750 1.750000 34 6 0 -2.011777 -3.190207 1.750000 35 6 0 -2.489325 -2.071097 1.750000 36 6 0 -3.000434 -0.740662 1.750000 37 6 0 -3.985820 1.885089 1.750000 38 6 0 -4.393189 -0.507678 1.750000 39 6 0 -2.112778 0.342665 1.750000 40 6 0 -2.600810 1.662381 1.750000 41 6 0 -4.875933 0.803330 1.750000 42 1 0 -5.064177 -1.357162 1.750000 43 1 0 -1.045482 0.163822 1.750000 44 1 0 -4.385626 2.892952 1.750000 45 1 0 1.045482 -0.163822 1.750000 46 1 0 4.385626 -2.892952 1.750000 47 1 0 5.064177 1.357162 1.750000 48 6 0 2.011777 3.190207 1.750000 49 6 0 -1.683667 2.753750 1.750000 50 6 0 -0.867909 3.656216 1.750000 51 6 0 1.472461 4.505388 1.750000 52 6 0 0.454614 7.167130 1.750000 53 6 0 0.059861 4.733247 1.750000 54 6 0 2.322856 5.609534 1.750000 55 6 0 1.862239 6.940245 1.750000 56 6 0 -0.400613 6.048505 1.750000 57 1 0 3.385177 5.401284 1.750000 58 1 0 -1.474586 6.183927 1.750000 59 6 0 2.782669 8.074052 1.750000 60 6 0 4.566044 10.272497 1.750000 61 6 0 2.275424 9.395028 1.750000 62 6 0 4.188175 7.884941 1.750000 63 6 0 5.075365 8.942629 1.750000 64 6 0 3.198851 10.470877 1.750000 65 1 0 4.588545 6.881566 1.750000 66 1 0 2.831887 11.486872 1.750000 67 6 0 -0.063788 8.532336 1.750000 68 6 0 -1.067696 11.178974 1.750000 69 6 0 -1.457678 8.793345 1.750000 70 6 0 0.832150 9.627529 1.750000 71 6 0 0.292790 10.938764 1.750000 72 6 0 -1.968597 10.075857 1.750000 73 1 0 -2.152808 7.966455 1.750000 74 1 0 0.959816 11.788519 1.750000 75 8 0 5.505768 11.256000 1.750000 76 8 0 6.432200 8.836572 1.750000 77 6 0 7.014229 7.535146 1.750000 78 1 0 6.683180 6.978422 0.861188 79 1 0 6.683180 6.978422 2.638812 80 6 0 8.522954 7.711214 1.750000 81 1 0 8.845620 8.264607 2.637287 82 1 0 8.845620 8.264607 0.862713 83 1 0 9.016458 6.733238 1.750000 84 6 0 5.073109 12.614164 1.750000 85 1 0 4.455107 12.808388 2.638860 86 1 0 4.455107 12.808388 0.861140 87 6 0 6.314810 13.488898 1.750000 88 1 0 6.030285 14.546748 1.750000 89 1 0 6.924325 13.291788 0.862743 90 1 0 6.924325 13.291788 2.637257 91 8 0 -3.289512 10.401055 1.750000 92 8 0 -1.651428 12.407689 1.750000 93 6 0 -4.251055 9.347478 1.750000 94 1 0 -4.111250 8.715212 2.638784 95 1 0 -4.111250 8.715212 0.861216 96 6 0 -0.815845 13.562371 1.750000 97 1 0 -0.168138 13.553932 0.861095 98 1 0 -0.168138 13.553932 2.638905 99 6 0 -1.722204 14.781259 1.750000 100 1 0 -1.121545 15.697346 1.750000 101 1 0 -2.362791 14.784229 2.637236 102 1 0 -2.362791 14.784229 0.862764 103 6 0 -5.628319 9.987796 1.750000 104 1 0 -5.761349 10.614356 2.637362 105 1 0 -6.403109 9.213501 1.750000 106 1 0 -5.761349 10.614356 0.862638 107 8 0 3.289512 -10.401055 1.750000 108 8 0 1.651428 -12.407689 1.750000 109 8 0 -6.432200 -8.836572 1.750000 110 8 0 -5.505768 -11.256000 1.750000 111 6 0 -5.073109 -12.614164 1.750000 112 1 0 -4.455107 -12.808388 2.638860 113 1 0 -4.455107 -12.808388 0.861140 114 6 0 -7.014229 -7.535146 1.750000 115 1 0 -6.683180 -6.978422 2.638812 116 1 0 -6.683180 -6.978422 0.861188 117 6 0 -6.314810 -13.488898 1.750000 118 1 0 -6.924325 -13.291788 2.637257 119 1 0 -6.030285 -14.546748 1.750000 120 1 0 -6.924325 -13.291788 0.862743 121 6 0 -8.522954 -7.711214 1.750000 122 1 0 -9.016458 -6.733238 1.750000 123 1 0 -8.845620 -8.264607 2.637287 124 1 0 -8.845620 -8.264607 0.862713 125 6 0 0.815845 -13.562371 1.750000 126 1 0 0.168138 -13.553932 0.861095 127 1 0 0.168138 -13.553932 2.638905 128 6 0 1.722204 -14.781259 1.750000 129 1 0 2.362791 -14.784229 0.862764 130 1 0 1.121545 -15.697346 1.750000 131 1 0 2.362791 -14.784229 2.637236 132 6 0 4.251055 -9.347478 1.750000 133 1 0 4.111250 -8.715212 2.638784 134 1 0 4.111250 -8.715212 0.861216 135 6 0 5.628319 -9.987796 1.750000 136 1 0 6.403109 -9.213501 1.750000 137 1 0 5.761349 -10.614356 0.862638 138 1 0 5.761349 -10.614356 2.637362 139 8 0 6.199110 -1.137454 1.750000 140 8 0 -6.199110 1.137454 1.750000 141 6 0 -7.173352 0.094543 1.750000 142 1 0 -7.041439 -0.539147 2.638742 143 1 0 -7.041439 -0.539147 0.861258 144 6 0 -8.543369 0.750257 1.750000 145 1 0 -8.669961 1.378014 2.637564 146 1 0 -9.327255 -0.014817 1.750000 147 1 0 -8.669961 1.378014 0.862436 148 6 0 7.173352 -0.094543 1.750000 149 1 0 7.041439 0.539147 0.861258 150 1 0 7.041439 0.539147 2.638742 151 6 0 8.543369 -0.750257 1.750000 152 1 0 9.327255 0.014817 1.750000 153 1 0 8.669961 -1.378014 0.862436 154 1 0 8.669961 -1.378014 2.637564 155 6 0 0.400613 -2.102561 -1.750000 156 6 0 -0.672598 -3.012530 -1.750000 157 6 0 -0.408173 -4.390184 -1.750000 158 6 0 0.912784 -4.856633 -1.750000 159 6 0 1.979620 -3.954612 -1.750000 160 6 0 1.722203 -2.566164 -1.750000 161 6 0 2.797594 -1.630843 -1.750000 162 1 0 -5.306652 -3.500686 -1.750000 163 6 0 -5.546717 -2.445163 -1.750000 164 6 0 -6.065701 0.264197 -1.750000 165 6 0 -6.890386 -2.024105 -1.750000 166 6 0 -4.468271 -1.562615 -1.750000 167 6 0 -4.737291 -0.157272 -1.750000 168 6 0 -7.158620 -0.623771 -1.750000 169 1 0 -6.233345 1.333678 -1.750000 170 6 0 -7.995957 -2.978172 -1.750000 171 6 0 -10.139626 -4.826740 -1.750000 172 6 0 -7.764486 -4.377271 -1.750000 173 6 0 -9.331530 -2.510843 -1.750000 174 6 0 -10.379216 -3.466145 -1.750000 175 6 0 -8.794909 -5.296022 -1.750000 176 1 0 -6.749715 -4.747666 -1.750000 177 1 0 -11.405861 -3.129979 -1.750000 178 6 0 -9.606679 -1.075090 -1.750000 179 6 0 -10.139199 1.710723 -1.750000 180 6 0 -10.933477 -0.575314 -1.750000 181 6 0 -8.538856 -0.146635 -1.750000 182 6 0 -8.841861 1.238788 -1.750000 183 6 0 -11.214669 0.777277 -1.750000 184 1 0 -11.762691 -1.267639 -1.750000 185 1 0 -8.035932 1.958188 -1.750000 186 6 0 -3.138877 -2.066067 -1.750000 187 6 0 -2.011831 -2.523968 -1.750000 188 6 0 -3.685882 0.799337 -1.750000 189 6 0 -2.797594 1.630843 -1.750000 190 6 0 -1.722203 2.566164 -1.750000 191 6 0 0.408173 4.390184 -1.750000 192 6 0 -1.979620 3.954612 -1.750000 193 6 0 -0.400613 2.102561 -1.750000 194 6 0 0.672598 3.012530 -1.750000 195 6 0 -0.912784 4.856633 -1.750000 196 1 0 -3.007366 4.294593 -1.750000 197 1 0 -0.203633 1.038462 -1.750000 198 1 0 1.218513 5.110588 -1.750000 199 1 0 0.203633 -1.038462 -1.750000 200 1 0 -1.218513 -5.110588 -1.750000 201 1 0 3.007366 -4.294593 -1.750000 202 6 0 3.685882 -0.799337 -1.750000 203 6 0 2.011831 2.523968 -1.750000 204 6 0 3.138877 2.066067 -1.750000 205 6 0 4.737291 0.157272 -1.750000 206 6 0 6.890386 2.024105 -1.750000 207 6 0 4.468271 1.562615 -1.750000 208 6 0 6.065701 -0.264197 -1.750000 209 6 0 7.158620 0.623771 -1.750000 210 6 0 5.546717 2.445163 -1.750000 211 1 0 6.233345 -1.333678 -1.750000 212 1 0 5.306652 3.500686 -1.750000 213 6 0 8.538856 0.146635 -1.750000 214 6 0 11.214669 -0.777277 -1.750000 215 6 0 9.606679 1.075090 -1.750000 216 6 0 8.841861 -1.238788 -1.750000 217 6 0 10.139199 -1.710723 -1.750000 218 6 0 10.933477 0.575314 -1.750000 219 1 0 8.035932 -1.958188 -1.750000 220 1 0 11.762691 1.267639 -1.750000 221 6 0 7.995957 2.978172 -1.750000 222 6 0 10.139626 4.826740 -1.750000 223 6 0 7.764486 4.377271 -1.750000 224 6 0 9.331530 2.510843 -1.750000 225 6 0 10.379216 3.466145 -1.750000 226 6 0 8.794909 5.296022 -1.750000 227 1 0 6.749715 4.747666 -1.750000 228 1 0 11.405861 3.129979 -1.750000 229 8 0 12.460264 -1.323951 -1.750000 230 8 0 10.503603 -3.022005 -1.750000 231 6 0 9.479729 -4.014048 -1.750000 232 1 0 8.843354 -3.893374 -2.638812 233 1 0 8.843354 -3.893374 -0.861188 234 6 0 10.161193 -5.371566 -1.750000 235 1 0 10.791570 -5.485502 -0.862713 236 1 0 10.791570 -5.485502 -2.637287 237 1 0 9.410984 -6.169796 -1.750000 238 6 0 13.588542 -0.452865 -1.750000 239 1 0 13.559684 0.194296 -0.861140 240 1 0 13.559684 0.194296 -2.638860 241 6 0 14.835210 -1.320506 -1.750000 242 1 0 15.731950 -0.691334 -1.750000 243 1 0 14.858453 -1.960678 -2.637257 244 1 0 14.858453 -1.960678 -0.862743 245 8 0 8.648715 6.648501 -1.750000 246 8 0 11.094592 5.795514 -1.750000 247 6 0 7.329810 7.191711 -1.750000 248 1 0 6.783490 6.844089 -0.861216 249 1 0 6.783490 6.844089 -2.638784 250 6 0 12.465424 5.405247 -1.750000 251 1 0 12.679023 4.793716 -2.638905 252 1 0 12.679023 4.793716 -0.861095 253 6 0 13.300811 6.673831 -1.750000 254 1 0 14.367089 6.422716 -1.750000 255 1 0 13.084509 7.276801 -0.862764 256 1 0 13.084509 7.276801 -2.637236 257 6 0 7.460460 8.704917 -1.750000 258 1 0 8.003735 9.044221 -0.862638 259 1 0 6.467867 9.168157 -1.750000 260 1 0 8.003735 9.044221 -2.637362 261 8 0 -8.648715 -6.648501 -1.750000 262 8 0 -11.094592 -5.795514 -1.750000 263 8 0 -10.503603 3.022005 -1.750000 264 8 0 -12.460264 1.323951 -1.750000 265 6 0 -13.588542 0.452865 -1.750000 266 1 0 -13.559684 -0.194296 -0.861140 267 1 0 -13.559684 -0.194296 -2.638860 268 6 0 -9.479729 4.014048 -1.750000 269 1 0 -8.843354 3.893374 -0.861188 270 1 0 -8.843354 3.893374 -2.638812 271 6 0 -14.835210 1.320506 -1.750000 272 1 0 -14.858453 1.960678 -0.862743 273 1 0 -15.731950 0.691334 -1.750000 274 1 0 -14.858453 1.960678 -2.637257 275 6 0 -10.161193 5.371566 -1.750000 276 1 0 -9.410984 6.169796 -1.750000 277 1 0 -10.791570 5.485502 -0.862713 278 1 0 -10.791570 5.485502 -2.637287 279 6 0 -12.465424 -5.405247 -1.750000 280 1 0 -12.679023 -4.793716 -2.638905 281 1 0 -12.679023 -4.793716 -0.861095 282 6 0 -13.300811 -6.673831 -1.750000 283 1 0 -13.084509 -7.276801 -2.637236 284 1 0 -14.367089 -6.422716 -1.750000 285 1 0 -13.084509 -7.276801 -0.862764 286 6 0 -7.329810 -7.191711 -1.750000 287 1 0 -6.783490 -6.844089 -0.861216 288 1 0 -6.783490 -6.844089 -2.638784 289 6 0 -7.460460 -8.704917 -1.750000 290 1 0 -6.467867 -9.168157 -1.750000 291 1 0 -8.003735 -9.044221 -2.637362 292 1 0 -8.003735 -9.044221 -0.862638 293 8 0 1.051364 -6.214290 -1.750000 294 8 0 -1.051364 6.214290 -1.750000 295 6 0 -2.364590 6.773081 -1.750000 296 1 0 -2.914947 6.432389 -0.861258 297 1 0 -2.914947 6.432389 -2.638742 298 6 0 -2.216993 8.284743 -1.750000 299 1 0 -1.670392 8.618406 -0.862436 300 1 0 -3.204032 8.759685 -1.750000 301 1 0 -1.670392 8.618406 -2.637564 302 6 0 2.364590 -6.773081 -1.750000 303 1 0 2.914947 -6.432389 -2.638742 304 1 0 2.914947 -6.432389 -0.861258 305 6 0 2.216993 -8.284743 -1.750000 306 1 0 3.204032 -8.759685 -1.750000 307 1 0 1.670392 -8.618406 -2.637564 308 1 0 1.670392 -8.618406 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 75 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.124114 -0.263425 1.750000 2 6 0 2.661151 -1.563970 1.750000 3 6 0 4.053520 -1.734734 1.750000 4 6 0 4.902561 -0.620449 1.750000 5 6 0 4.371134 0.671592 1.750000 6 6 0 2.970641 0.852335 1.750000 7 6 0 2.410142 2.162729 1.750000 8 1 0 1.704783 -6.124465 1.750000 9 6 0 0.626497 -6.029295 1.750000 10 6 0 -2.111481 -5.692467 1.750000 11 6 0 -0.186305 -7.179117 1.750000 12 6 0 0.117166 -4.732175 1.750000 13 6 0 -1.302967 -4.557295 1.750000 14 6 0 -1.601429 -7.005024 1.750000 15 1 0 -3.180846 -5.524085 1.750000 16 6 0 0.382782 -8.523984 1.750000 17 6 0 1.484951 -11.131233 1.750000 18 6 0 1.785458 -8.732690 1.750000 19 6 0 -0.471578 -9.651912 1.750000 20 6 0 0.116435 -10.942062 1.750000 21 6 0 2.343974 -9.995202 1.750000 22 1 0 2.449182 -7.880386 1.750000 23 1 0 -0.518352 -11.816165 1.750000 24 6 0 -1.922536 -9.473540 1.750000 25 6 0 -4.737435 -9.126152 1.750000 26 6 0 -2.805090 -10.583165 1.750000 27 6 0 -2.478820 -8.172455 1.750000 28 6 0 -3.890414 -8.036030 1.750000 29 6 0 -4.178745 -10.436045 1.750000 30 1 0 -2.400392 -11.584729 1.750000 31 1 0 -4.328022 -7.048328 1.750000 32 6 0 1.004014 -3.621206 1.750000 33 6 0 1.785458 -2.688869 1.750000 34 6 0 -1.891083 -3.263200 1.750000 35 6 0 -2.410142 -2.162729 1.750000 36 6 0 -2.970641 -0.852335 1.750000 37 6 0 -4.053520 1.734734 1.750000 38 6 0 -4.371134 -0.671592 1.750000 39 6 0 -2.124114 0.263425 1.750000 40 6 0 -2.661151 1.563970 1.750000 41 6 0 -4.902561 0.620449 1.750000 42 1 0 -5.009888 -1.545572 1.750000 43 1 0 -1.050876 0.124616 1.750000 44 1 0 -4.490731 2.726942 1.750000 45 1 0 1.050876 -0.124616 1.750000 46 1 0 4.490731 -2.726942 1.750000 47 1 0 5.009888 1.545572 1.750000 48 6 0 1.891083 3.263200 1.750000 49 6 0 -1.785458 2.688869 1.750000 50 6 0 -1.004014 3.621206 1.750000 51 6 0 1.302967 4.557295 1.750000 52 6 0 0.186305 7.179117 1.750000 53 6 0 -0.117166 4.732175 1.750000 54 6 0 2.111481 5.692467 1.750000 55 6 0 1.601429 7.005024 1.750000 56 6 0 -0.626497 6.029295 1.750000 57 1 0 3.180846 5.524085 1.750000 58 1 0 -1.704783 6.124465 1.750000 59 6 0 2.478820 8.172455 1.750000 60 6 0 4.178745 10.436045 1.750000 61 6 0 1.922536 9.473540 1.750000 62 6 0 3.890414 8.036030 1.750000 63 6 0 4.737435 9.126152 1.750000 64 6 0 2.805090 10.583165 1.750000 65 1 0 4.328022 7.048328 1.750000 66 1 0 2.400392 11.584729 1.750000 67 6 0 -0.382782 8.523984 1.750000 68 6 0 -1.484951 11.131233 1.750000 69 6 0 -1.785458 8.732690 1.750000 70 6 0 0.471578 9.651912 1.750000 71 6 0 -0.116435 10.942062 1.750000 72 6 0 -2.343974 9.995202 1.750000 73 1 0 -2.449182 7.880386 1.750000 74 1 0 0.518352 11.816165 1.750000 75 8 0 5.081036 11.453999 1.750000 76 8 0 6.097287 9.070903 1.750000 77 6 0 6.727572 7.792151 1.750000 78 1 0 6.417571 7.223437 0.861188 79 1 0 6.417571 7.223437 2.638812 80 6 0 8.228658 8.024510 1.750000 81 1 0 8.530406 8.589580 2.637287 82 1 0 8.530406 8.589580 0.862713 83 1 0 8.758385 7.065670 1.750000 84 6 0 4.597896 12.795035 1.750000 85 1 0 3.973063 12.966016 2.638860 86 1 0 3.973063 12.966016 0.861140 87 6 0 5.806020 13.715587 1.750000 88 1 0 5.482140 14.762058 1.750000 89 1 0 6.422479 13.541405 0.862743 90 1 0 6.422479 13.541405 2.637257 91 8 0 -3.676126 10.270781 1.750000 92 8 0 -2.114218 12.337262 1.750000 93 6 0 -4.597601 9.181987 1.750000 94 1 0 -4.434252 8.555391 2.638784 95 1 0 -4.434252 8.555391 0.861216 96 6 0 -1.322395 13.522380 1.750000 97 1 0 -0.674826 13.538167 0.861095 98 1 0 -0.674826 13.538167 2.638905 99 6 0 -2.273697 14.706526 1.750000 100 1 0 -1.707712 15.644432 1.750000 101 1 0 -2.913947 14.685541 2.637236 102 1 0 -2.913947 14.685541 0.862764 103 6 0 -5.997844 9.770359 1.750000 104 1 0 -6.154209 10.391506 2.637362 105 1 0 -6.743140 8.967634 1.750000 106 1 0 -6.154209 10.391506 0.862638 107 8 0 3.676126 -10.270781 1.750000 108 8 0 2.114218 -12.337262 1.750000 109 8 0 -6.097287 -9.070903 1.750000 110 8 0 -5.081036 -11.453999 1.750000 111 6 0 -4.597896 -12.795035 1.750000 112 1 0 -3.973063 -12.966016 2.638860 113 1 0 -3.973063 -12.966016 0.861140 114 6 0 -6.727572 -7.792151 1.750000 115 1 0 -6.417571 -7.223437 2.638812 116 1 0 -6.417571 -7.223437 0.861188 117 6 0 -5.806020 -13.715587 1.750000 118 1 0 -6.422479 -13.541405 2.637257 119 1 0 -5.482140 -14.762058 1.750000 120 1 0 -6.422479 -13.541405 0.862743 121 6 0 -8.228658 -8.024510 1.750000 122 1 0 -8.758385 -7.065670 1.750000 123 1 0 -8.530406 -8.589580 2.637287 124 1 0 -8.530406 -8.589580 0.862713 125 6 0 1.322395 -13.522380 1.750000 126 1 0 0.674826 -13.538167 0.861095 127 1 0 0.674826 -13.538167 2.638905 128 6 0 2.273697 -14.706526 1.750000 129 1 0 2.913947 -14.685541 0.862764 130 1 0 1.707712 -15.644432 1.750000 131 1 0 2.913947 -14.685541 2.637236 132 6 0 4.597601 -9.181987 1.750000 133 1 0 4.434252 -8.555391 2.638784 134 1 0 4.434252 -8.555391 0.861216 135 6 0 5.997844 -9.770359 1.750000 136 1 0 6.743140 -8.967634 1.750000 137 1 0 6.154209 -10.391506 0.862638 138 1 0 6.154209 -10.391506 2.637362 139 8 0 6.237306 -0.904862 1.750000 140 8 0 -6.237306 0.904862 1.750000 141 6 0 -7.171871 -0.173747 1.750000 142 1 0 -7.016355 -0.802062 2.638742 143 1 0 -7.016355 -0.802062 0.861258 144 6 0 -8.565447 0.430281 1.750000 145 1 0 -8.715424 1.052865 2.637564 146 1 0 -9.320178 -0.363569 1.750000 147 1 0 -8.715424 1.052865 0.862436 148 6 0 7.171871 0.173747 1.750000 149 1 0 7.016355 0.802062 0.861258 150 1 0 7.016355 0.802062 2.638742 151 6 0 8.565447 -0.430281 1.750000 152 1 0 9.320178 0.363569 1.750000 153 1 0 8.715424 -1.052865 0.862436 154 1 0 8.715424 -1.052865 2.637564 155 6 0 0.295312 -2.119916 -1.750000 156 6 0 -0.821922 -2.975259 -1.750000 157 6 0 -0.626496 -4.364382 -1.750000 158 6 0 0.669569 -4.896094 -1.750000 159 6 0 1.780040 -4.048371 -1.750000 160 6 0 1.592151 -2.648818 -1.750000 161 6 0 2.712826 -1.768263 -1.750000 162 1 0 -5.474549 -3.231822 -1.750000 163 6 0 -5.661703 -2.165646 -1.750000 164 6 0 -6.044992 0.566215 -1.750000 165 6 0 -6.982713 -1.678136 -1.750000 166 6 0 -4.540606 -1.337951 -1.750000 167 6 0 -4.739242 0.079055 -1.750000 168 6 0 -7.180813 -0.266172 -1.750000 169 1 0 -6.159119 1.642723 -1.750000 170 6 0 -8.134465 -2.575909 -1.750000 171 6 0 -10.367612 -4.315328 -1.750000 172 6 0 -7.973021 -3.984806 -1.750000 173 6 0 -9.445084 -2.042589 -1.750000 174 6 0 -10.539085 -2.944481 -1.750000 175 6 0 -9.047958 -4.851054 -1.750000 176 1 0 -6.977974 -4.405322 -1.750000 177 1 0 -11.547698 -2.557559 -1.750000 178 6 0 -9.648326 -0.594905 -1.750000 179 6 0 -10.041324 2.213989 -1.750000 180 6 0 -10.948563 -0.029616 -1.750000 181 6 0 -8.535551 0.279169 -1.750000 182 6 0 -8.769123 1.677974 -1.750000 183 6 0 -11.161985 1.335310 -1.750000 184 1 0 -11.811256 -0.679748 -1.750000 185 1 0 -7.928336 2.356307 -1.750000 186 6 0 -3.237959 -1.907040 -1.750000 187 6 0 -2.135138 -2.420550 -1.750000 188 6 0 -3.641457 0.982067 -1.750000 189 6 0 -2.712826 1.768263 -1.750000 190 6 0 -1.592151 2.648818 -1.750000 191 6 0 0.626496 4.364382 -1.750000 192 6 0 -1.780040 4.048371 -1.750000 193 6 0 -0.295312 2.119916 -1.750000 194 6 0 0.821922 2.975259 -1.750000 195 6 0 -0.669569 4.896094 -1.750000 196 1 0 -2.789562 4.439157 -1.750000 197 1 0 -0.151617 1.047322 -1.750000 198 1 0 1.471737 5.043498 -1.750000 199 1 0 0.151617 -1.047322 -1.750000 200 1 0 -1.471737 -5.043498 -1.750000 201 1 0 2.789562 -4.439157 -1.750000 202 6 0 3.641457 -0.982067 -1.750000 203 6 0 2.135138 2.420550 -1.750000 204 6 0 3.237959 1.907040 -1.750000 205 6 0 4.739242 -0.079055 -1.750000 206 6 0 6.982713 1.678136 -1.750000 207 6 0 4.540606 1.337951 -1.750000 208 6 0 6.044992 -0.566215 -1.750000 209 6 0 7.180813 0.266172 -1.750000 210 6 0 5.661703 2.165646 -1.750000 211 1 0 6.159119 -1.642723 -1.750000 212 1 0 5.474549 3.231822 -1.750000 213 6 0 8.535551 -0.279169 -1.750000 214 6 0 11.161985 -1.335310 -1.750000 215 6 0 9.648326 0.594905 -1.750000 216 6 0 8.769123 -1.677974 -1.750000 217 6 0 10.041324 -2.213989 -1.750000 218 6 0 10.948563 0.029616 -1.750000 219 1 0 7.928336 -2.356307 -1.750000 220 1 0 11.811256 0.679748 -1.750000 221 6 0 8.134465 2.575909 -1.750000 222 6 0 10.367612 4.315328 -1.750000 223 6 0 7.973021 3.984806 -1.750000 224 6 0 9.445084 2.042589 -1.750000 225 6 0 10.539085 2.944481 -1.750000 226 6 0 9.047958 4.851054 -1.750000 227 1 0 6.977974 4.405322 -1.750000 228 1 0 11.547698 2.557559 -1.750000 229 8 0 12.378782 -1.943391 -1.750000 230 8 0 10.339914 -3.541804 -1.750000 231 6 0 9.267864 -4.481578 -1.750000 232 1 0 8.638294 -4.329334 -2.638812 233 1 0 8.638294 -4.329334 -0.861188 234 6 0 9.880815 -5.871377 -1.750000 235 1 0 10.504729 -6.016593 -0.862713 236 1 0 10.504729 -6.016593 -2.637287 237 1 0 9.091750 -6.631220 -1.750000 238 6 0 13.549078 -1.129628 -1.750000 239 1 0 13.552514 -0.481832 -0.861140 240 1 0 13.552514 -0.481832 -2.638860 241 6 0 14.750948 -2.058330 -1.750000 242 1 0 15.677935 -1.474639 -1.750000 243 1 0 14.742253 -2.698865 -2.637257 244 1 0 14.742253 -2.698865 -0.862743 245 8 0 8.969361 6.209139 -1.750000 246 8 0 11.369680 5.235296 -1.750000 247 6 0 7.679171 6.817415 -1.750000 248 1 0 7.116204 6.497456 -0.861216 249 1 0 7.116204 6.497456 -2.638784 250 6 0 12.719356 4.777185 -1.750000 251 1 0 12.902207 4.155767 -2.638905 252 1 0 12.902207 4.155767 -0.861095 253 6 0 13.616937 6.002551 -1.750000 254 1 0 14.669372 5.698600 -1.750000 255 1 0 13.430958 6.615555 -0.862764 256 1 0 13.430958 6.615555 -2.637236 257 6 0 7.885086 8.322227 -1.750000 258 1 0 8.444598 8.634029 -0.862638 259 1 0 6.916816 8.834368 -1.750000 260 1 0 8.444598 8.634029 -2.637362 261 8 0 -8.969361 -6.209139 -1.750000 262 8 0 -11.369680 -5.235296 -1.750000 263 8 0 -10.339914 3.541804 -1.750000 264 8 0 -12.378782 1.943391 -1.750000 265 6 0 -13.549078 1.129628 -1.750000 266 1 0 -13.552514 0.481832 -0.861140 267 1 0 -13.552514 0.481832 -2.638860 268 6 0 -9.267864 4.481578 -1.750000 269 1 0 -8.638294 4.329334 -0.861188 270 1 0 -8.638294 4.329334 -2.638812 271 6 0 -14.750948 2.058330 -1.750000 272 1 0 -14.742253 2.698865 -0.862743 273 1 0 -15.677935 1.474639 -1.750000 274 1 0 -14.742253 2.698865 -2.637257 275 6 0 -9.880815 5.871377 -1.750000 276 1 0 -9.091750 6.631220 -1.750000 277 1 0 -10.504729 6.016593 -0.862713 278 1 0 -10.504729 6.016593 -2.637287 279 6 0 -12.719356 -4.777185 -1.750000 280 1 0 -12.902207 -4.155767 -2.638905 281 1 0 -12.902207 -4.155767 -0.861095 282 6 0 -13.616937 -6.002551 -1.750000 283 1 0 -13.430958 -6.615555 -2.637236 284 1 0 -14.669372 -5.698600 -1.750000 285 1 0 -13.430958 -6.615555 -0.862764 286 6 0 -7.679171 -6.817415 -1.750000 287 1 0 -7.116204 -6.497456 -0.861216 288 1 0 -7.116204 -6.497456 -2.638784 289 6 0 -7.885086 -8.322227 -1.750000 290 1 0 -6.916816 -8.834368 -1.750000 291 1 0 -8.444598 -8.634029 -2.637362 292 1 0 -8.444598 -8.634029 -0.862638 293 8 0 0.740304 -6.258971 -1.750000 294 8 0 -0.740304 6.258971 -1.750000 295 6 0 -2.024044 6.882526 -1.750000 296 1 0 -2.590699 6.569690 -0.861258 297 1 0 -2.590699 6.569690 -2.638742 298 6 0 -1.801281 8.384952 -1.750000 299 1 0 -1.238728 8.690955 -0.862436 300 1 0 -2.763420 8.908503 -1.750000 301 1 0 -1.238728 8.690955 -2.637564 302 6 0 2.024044 -6.882526 -1.750000 303 1 0 2.590699 -6.569690 -2.638742 304 1 0 2.590699 -6.569690 -0.861258 305 6 0 1.801281 -8.384952 -1.750000 306 1 0 2.763420 -8.908503 -1.750000 307 1 0 1.238728 -8.690955 -2.637564 308 1 0 1.238728 -8.690955 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 80 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000752 -2.140386 1.750000 2 6 0 -1.225558 -2.832972 1.750000 3 6 0 -1.224153 -4.235773 1.750000 4 6 0 -0.014093 -4.941646 1.750000 5 6 0 1.202962 -4.255671 1.750000 6 6 0 1.210464 -2.843583 1.750000 7 6 0 2.442165 -2.126503 1.750000 8 1 0 -5.868950 -2.443520 1.750000 9 6 0 -5.906831 -1.361705 1.750000 10 6 0 -5.908567 1.396913 1.750000 11 6 0 -7.147712 -0.696159 1.750000 12 6 0 -4.682024 -0.697035 1.750000 13 6 0 -4.682752 0.733825 1.750000 14 6 0 -7.148606 0.729633 1.750000 15 1 0 -5.872695 2.478859 1.750000 16 6 0 -8.412573 -1.425993 1.750000 17 6 0 -10.864849 -2.839804 1.750000 18 6 0 -8.447558 -2.843679 1.750000 19 6 0 -9.636825 -0.716516 1.750000 20 6 0 -10.845059 -1.458417 1.750000 21 6 0 -9.631982 -3.552915 1.750000 22 1 0 -7.520241 -3.397787 1.750000 23 1 0 -11.790458 -0.935703 1.750000 24 6 0 -9.637870 0.745365 1.750000 25 6 0 -9.638566 3.581618 1.750000 26 6 0 -10.847418 1.485068 1.750000 27 6 0 -8.414890 1.457119 1.750000 28 6 0 -8.452734 2.874785 1.750000 29 6 0 -10.869992 2.866395 1.750000 30 1 0 -11.791744 0.960513 1.750000 31 1 0 -7.526203 3.430301 1.750000 32 6 0 -3.470615 -1.440836 1.750000 33 6 0 -2.449424 -2.101952 1.750000 34 6 0 -3.470615 1.476312 1.750000 35 6 0 -2.442165 2.126503 1.750000 36 6 0 -1.210464 2.843583 1.750000 37 6 0 1.224153 4.235773 1.750000 38 6 0 -1.202962 4.255671 1.750000 39 6 0 0.000752 2.140386 1.750000 40 6 0 1.225558 2.832972 1.750000 41 6 0 0.014093 4.941646 1.750000 42 1 0 -2.148726 4.782337 1.750000 43 1 0 -0.005295 1.058226 1.750000 44 1 0 2.155204 4.791448 1.750000 45 1 0 0.005295 -1.058226 1.750000 46 1 0 -2.155204 -4.791448 1.750000 47 1 0 2.148726 -4.782337 1.750000 48 6 0 3.470615 -1.476312 1.750000 49 6 0 2.449424 2.101952 1.750000 50 6 0 3.470615 1.440836 1.750000 51 6 0 4.682752 -0.733825 1.750000 52 6 0 7.147712 0.696159 1.750000 53 6 0 4.682024 0.697035 1.750000 54 6 0 5.908567 -1.396913 1.750000 55 6 0 7.148606 -0.729633 1.750000 56 6 0 5.906831 1.361705 1.750000 57 1 0 5.872695 -2.478859 1.750000 58 1 0 5.868950 2.443520 1.750000 59 6 0 8.414890 -1.457119 1.750000 60 6 0 10.869992 -2.866395 1.750000 61 6 0 9.637870 -0.745365 1.750000 62 6 0 8.452734 -2.874785 1.750000 63 6 0 9.638566 -3.581618 1.750000 64 6 0 10.847418 -1.485068 1.750000 65 1 0 7.526203 -3.430301 1.750000 66 1 0 11.791744 -0.960513 1.750000 67 6 0 8.412573 1.425993 1.750000 68 6 0 10.864849 2.839804 1.750000 69 6 0 8.447558 2.843679 1.750000 70 6 0 9.636825 0.716516 1.750000 71 6 0 10.845059 1.458417 1.750000 72 6 0 9.631982 3.552915 1.750000 73 1 0 7.520241 3.397787 1.750000 74 1 0 11.790458 0.935703 1.750000 75 8 0 11.990984 -3.636937 1.750000 76 8 0 9.750622 -4.937971 1.750000 77 6 0 8.558888 -5.720426 1.750000 78 1 0 7.956429 -5.482564 0.861188 79 1 0 7.956429 -5.482564 2.638812 80 6 0 8.973711 -7.181648 1.750000 81 1 0 9.571542 -7.411768 2.637287 82 1 0 9.571542 -7.411768 0.862713 83 1 0 8.087130 -7.825045 1.750000 84 6 0 13.262590 -2.992871 1.750000 85 1 0 13.355596 -2.351778 2.638860 86 1 0 13.355596 -2.351778 0.861140 87 6 0 14.324450 -4.078888 1.750000 88 1 0 15.323262 -3.629028 1.750000 89 1 0 14.227240 -4.712063 0.862743 90 1 0 14.227240 -4.712063 2.637257 91 8 0 9.741990 4.908817 1.750000 92 8 0 11.984535 3.612324 1.750000 93 6 0 8.548338 5.689704 1.750000 94 1 0 7.946525 5.450691 2.638784 95 1 0 7.946525 5.450691 0.861216 96 6 0 13.257871 2.971930 1.750000 97 1 0 13.353010 2.331194 0.861095 98 1 0 13.353010 2.331194 2.638905 99 6 0 14.316316 4.061365 1.750000 100 1 0 15.316593 3.614763 1.750000 101 1 0 14.216916 4.694200 2.637236 102 1 0 14.216916 4.694200 0.862764 103 6 0 8.960418 7.151570 1.750000 104 1 0 9.557680 7.382984 2.637362 105 1 0 8.072295 7.792718 1.750000 106 1 0 9.557680 7.382984 0.862638 107 8 0 -9.741990 -4.908817 1.750000 108 8 0 -11.984535 -3.612324 1.750000 109 8 0 -9.750622 4.937971 1.750000 110 8 0 -11.990984 3.636937 1.750000 111 6 0 -13.262590 2.992871 1.750000 112 1 0 -13.355596 2.351778 2.638860 113 1 0 -13.355596 2.351778 0.861140 114 6 0 -8.558888 5.720426 1.750000 115 1 0 -7.956429 5.482564 2.638812 116 1 0 -7.956429 5.482564 0.861188 117 6 0 -14.324450 4.078888 1.750000 118 1 0 -14.227240 4.712063 2.637257 119 1 0 -15.323262 3.629028 1.750000 120 1 0 -14.227240 4.712063 0.862743 121 6 0 -8.973711 7.181648 1.750000 122 1 0 -8.087130 7.825045 1.750000 123 1 0 -9.571542 7.411768 2.637287 124 1 0 -9.571542 7.411768 0.862713 125 6 0 -13.257871 -2.971930 1.750000 126 1 0 -13.353010 -2.331194 0.861095 127 1 0 -13.353010 -2.331194 2.638905 128 6 0 -14.316316 -4.061365 1.750000 129 1 0 -14.216916 -4.694200 0.862764 130 1 0 -15.316593 -3.614763 1.750000 131 1 0 -14.216916 -4.694200 2.637236 132 6 0 -8.548338 -5.689704 1.750000 133 1 0 -7.946525 -5.450691 2.638784 134 1 0 -7.946525 -5.450691 0.861216 135 6 0 -8.960418 -7.151570 1.750000 136 1 0 -8.072295 -7.792718 1.750000 137 1 0 -9.557680 -7.382984 0.862638 138 1 0 -9.557680 -7.382984 2.637362 139 8 0 -0.132550 -6.301206 1.750000 140 8 0 0.132550 6.301206 1.750000 141 6 0 -1.052601 7.096333 1.750000 142 1 0 -1.657080 6.864884 2.638742 143 1 0 -1.657080 6.864884 0.861258 144 6 0 -0.624165 8.553505 1.750000 145 1 0 -0.024693 8.778754 2.637564 146 1 0 -1.504638 9.205106 1.750000 147 1 0 -0.024693 8.778754 0.862436 148 6 0 1.052601 -7.096333 1.750000 149 1 0 1.657080 -6.864884 0.861258 150 1 0 1.657080 -6.864884 2.638742 151 6 0 0.624165 -8.553505 1.750000 152 1 0 1.504638 -9.205106 1.750000 153 1 0 0.024693 -8.778754 0.862436 154 1 0 0.024693 -8.778754 2.637564 155 6 0 -2.107999 -0.370933 -1.750000 156 6 0 -3.002749 0.714999 -1.750000 157 6 0 -4.383994 0.470021 -1.750000 158 6 0 -4.869018 -0.844229 -1.750000 159 6 0 -3.982125 -1.923675 -1.750000 160 6 0 -2.590187 -1.685857 -1.750000 161 6 0 -1.670119 -2.774326 -1.750000 162 1 0 -3.425530 5.355474 -1.750000 163 6 0 -2.366728 5.580636 -1.750000 164 6 0 0.349679 6.061374 -1.750000 165 6 0 -1.926770 6.918235 -1.750000 166 6 0 -1.499471 4.489855 -1.750000 167 6 0 -0.090475 4.739037 -1.750000 168 6 0 -0.522794 7.166702 -1.750000 169 1 0 1.421417 6.213925 -1.750000 170 6 0 -2.865157 8.037146 -1.750000 171 6 0 -4.683323 10.206661 -1.750000 172 6 0 -4.267380 7.825421 -1.750000 173 6 0 -2.379047 9.365998 -1.750000 174 6 0 -3.319485 10.427047 -1.750000 175 6 0 -5.171514 8.868693 -1.750000 176 1 0 -4.652043 6.815972 -1.750000 177 1 0 -2.968879 11.448851 -1.750000 178 6 0 -0.939558 9.620880 -1.750000 179 6 0 1.853486 10.114076 -1.750000 180 6 0 -0.421128 10.940501 -1.750000 181 6 0 -0.026248 8.540075 -1.750000 182 6 0 1.363309 8.823519 -1.750000 183 6 0 0.935293 11.202597 -1.750000 184 1 0 -1.101694 11.779392 -1.750000 185 1 0 2.071276 8.007529 -1.750000 186 6 0 -2.021613 3.167690 -1.750000 187 6 0 -2.495356 2.047211 -1.750000 188 6 0 0.851217 3.674248 -1.750000 189 6 0 1.670119 2.774326 -1.750000 190 6 0 2.590187 1.685857 -1.750000 191 6 0 4.383994 -0.470021 -1.750000 192 6 0 3.982125 1.923675 -1.750000 193 6 0 2.107999 0.370933 -1.750000 194 6 0 3.002749 -0.714999 -1.750000 195 6 0 4.869018 0.844229 -1.750000 196 1 0 4.336561 2.946526 -1.750000 197 1 0 1.041230 0.188974 -1.750000 198 1 0 5.092903 -1.290436 -1.750000 199 1 0 -1.041230 -0.188974 -1.750000 200 1 0 -5.092903 1.290436 -1.750000 201 1 0 -4.336561 -2.946526 -1.750000 202 6 0 -0.851217 -3.674248 -1.750000 203 6 0 2.495356 -2.047211 -1.750000 204 6 0 2.021613 -3.167690 -1.750000 205 6 0 0.090475 -4.739037 -1.750000 206 6 0 1.926770 -6.918235 -1.750000 207 6 0 1.499471 -4.489855 -1.750000 208 6 0 -0.349679 -6.061374 -1.750000 209 6 0 0.522794 -7.166702 -1.750000 210 6 0 2.366728 -5.580636 -1.750000 211 1 0 -1.421417 -6.213925 -1.750000 212 1 0 3.425530 -5.355474 -1.750000 213 6 0 0.026248 -8.540075 -1.750000 214 6 0 -0.935293 -11.202597 -1.750000 215 6 0 0.939558 -9.620880 -1.750000 216 6 0 -1.363309 -8.823519 -1.750000 217 6 0 -1.853486 -10.114076 -1.750000 218 6 0 0.421128 -10.940501 -1.750000 219 1 0 -2.071276 -8.007529 -1.750000 220 1 0 1.101694 -11.779392 -1.750000 221 6 0 2.865157 -8.037146 -1.750000 222 6 0 4.683323 -10.206661 -1.750000 223 6 0 4.267380 -7.825421 -1.750000 224 6 0 2.379047 -9.365998 -1.750000 225 6 0 3.319485 -10.427047 -1.750000 226 6 0 5.171514 -8.868693 -1.750000 227 1 0 4.652043 -6.815972 -1.750000 228 1 0 2.968879 -11.448851 -1.750000 229 8 0 -1.499471 -12.440362 -1.750000 230 8 0 -3.169774 -10.459958 -1.750000 231 6 0 -4.147284 -9.422201 -1.750000 232 1 0 -4.017652 -8.787590 -2.638812 233 1 0 -4.017652 -8.787590 -0.861188 234 6 0 -5.514274 -10.084461 -1.750000 235 1 0 -5.637086 -10.713169 -0.862713 236 1 0 -5.637086 -10.713169 -2.637287 237 1 0 -6.301850 -9.323073 -1.750000 238 6 0 -0.644378 -13.580808 -1.750000 239 1 0 0.003126 -13.561076 -0.861140 240 1 0 0.003126 -13.561076 -2.638860 241 6 0 -1.529506 -14.815121 -1.750000 242 1 0 -0.913038 -15.720641 -1.750000 243 1 0 -2.169942 -14.829337 -2.637257 244 1 0 -2.169942 -14.829337 -0.862743 245 8 0 6.525919 -8.741580 -1.750000 246 8 0 5.638538 -11.175189 -1.750000 247 6 0 7.087668 -7.430463 -1.750000 248 1 0 6.747782 -6.879297 -0.861216 249 1 0 6.747782 -6.879297 -2.638784 250 6 0 5.228985 -12.540383 -1.750000 251 1 0 4.614504 -12.745340 -2.638905 252 1 0 4.614504 -12.745340 -0.861095 253 6 0 6.485666 -13.393570 -1.750000 254 1 0 6.219545 -14.456202 -1.750000 255 1 0 7.091626 -13.185789 -0.862764 256 1 0 7.091626 -13.185789 -2.637236 257 6 0 8.598882 -7.582432 -1.750000 258 1 0 8.930493 -8.130436 -0.862638 259 1 0 9.076069 -6.596467 -1.750000 260 1 0 8.930493 -8.130436 -2.637362 261 8 0 -6.525919 8.741580 -1.750000 262 8 0 -5.638538 11.175189 -1.750000 263 8 0 3.169774 10.459958 -1.750000 264 8 0 1.499471 12.440362 -1.750000 265 6 0 0.644378 13.580808 -1.750000 266 1 0 -0.003126 13.561076 -0.861140 267 1 0 -0.003126 13.561076 -2.638860 268 6 0 4.147284 9.422201 -1.750000 269 1 0 4.017652 8.787590 -0.861188 270 1 0 4.017652 8.787590 -2.638812 271 6 0 1.529506 14.815121 -1.750000 272 1 0 2.169942 14.829337 -0.862743 273 1 0 0.913038 15.720641 -1.750000 274 1 0 2.169942 14.829337 -2.637257 275 6 0 5.514274 10.084461 -1.750000 276 1 0 6.301850 9.323073 -1.750000 277 1 0 5.637086 10.713169 -0.862713 278 1 0 5.637086 10.713169 -2.637287 279 6 0 -5.228985 12.540383 -1.750000 280 1 0 -4.614504 12.745340 -2.638905 281 1 0 -4.614504 12.745340 -0.861095 282 6 0 -6.485666 13.393570 -1.750000 283 1 0 -7.091626 13.185789 -2.637236 284 1 0 -6.219545 14.456202 -1.750000 285 1 0 -7.091626 13.185789 -0.862764 286 6 0 -7.087668 7.430463 -1.750000 287 1 0 -6.747782 6.879297 -0.861216 288 1 0 -6.747782 6.879297 -2.638784 289 6 0 -8.598882 7.582432 -1.750000 290 1 0 -9.076069 6.596467 -1.750000 291 1 0 -8.930493 8.130436 -2.637362 292 1 0 -8.930493 8.130436 -0.862638 293 8 0 -6.228494 -0.963657 -1.750000 294 8 0 6.228494 0.963657 -1.750000 295 6 0 6.805742 2.268875 -1.750000 296 1 0 6.472842 2.823980 -0.861258 297 1 0 6.472842 2.823980 -2.638742 298 6 0 8.315173 2.099983 -1.750000 299 1 0 8.641098 1.548732 -0.862436 300 1 0 8.803982 3.080229 -1.750000 301 1 0 8.641098 1.548732 -2.637564 302 6 0 -6.805742 -2.268875 -1.750000 303 1 0 -6.472842 -2.823980 -2.638742 304 1 0 -6.472842 -2.823980 -0.861258 305 6 0 -8.315173 -2.099983 -1.750000 306 1 0 -8.803982 -3.080229 -1.750000 307 1 0 -8.641098 -1.548732 -2.637564 308 1 0 -8.641098 -1.548732 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 85 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088822 0.466985 1.750000 2 6 0 3.032316 -0.576876 1.750000 3 6 0 4.400907 -0.268963 1.750000 4 6 0 4.825297 1.066100 1.750000 5 6 0 3.889949 2.103841 1.750000 6 6 0 2.510348 1.802592 1.750000 7 6 0 1.541446 2.847828 1.750000 8 1 0 3.666953 -5.193150 1.750000 9 6 0 2.619562 -5.466516 1.750000 10 6 0 -0.072008 -6.071025 1.750000 11 6 0 2.241259 -6.822843 1.750000 12 6 0 1.703310 -4.416554 1.750000 13 6 0 0.307189 -4.729936 1.750000 14 6 0 0.850120 -7.135280 1.750000 15 1 0 -1.135644 -6.272448 1.750000 16 6 0 3.229852 -7.897651 1.750000 17 6 0 5.145369 -9.981714 1.750000 18 6 0 4.620921 -7.621996 1.750000 19 6 0 2.805046 -9.247351 1.750000 20 6 0 3.793042 -10.264264 1.750000 21 6 0 5.571838 -8.622813 1.750000 22 1 0 4.959000 -6.596006 1.750000 23 1 0 3.489550 -11.301039 1.750000 24 6 0 1.378724 -9.567822 1.750000 25 6 0 -1.388831 -10.188282 1.750000 26 6 0 0.921209 -10.909779 1.750000 27 6 0 0.416925 -8.529932 1.750000 28 6 0 -0.958209 -8.876651 1.750000 29 6 0 -0.421801 -11.233656 1.750000 30 1 0 1.639442 -11.716657 1.750000 31 1 0 -1.702766 -8.093904 1.750000 32 6 0 2.164416 -3.071886 1.750000 33 6 0 2.586403 -1.930906 1.750000 34 6 0 -0.682231 -3.709343 1.750000 35 6 0 -1.541446 -2.847828 1.750000 36 6 0 -2.510348 -1.802592 1.750000 37 6 0 -4.400907 0.268963 1.750000 38 6 0 -3.889949 -2.103841 1.750000 39 6 0 -2.088822 -0.466985 1.750000 40 6 0 -3.032316 0.576876 1.750000 41 6 0 -4.825297 -1.066100 1.750000 42 1 0 -4.197218 -3.141836 1.750000 43 1 0 -1.031494 -0.236412 1.750000 44 1 0 -5.146607 1.056087 1.750000 45 1 0 1.031494 0.236412 1.750000 46 1 0 5.146607 -1.056087 1.750000 47 1 0 4.197218 3.141836 1.750000 48 6 0 0.682231 3.709343 1.750000 49 6 0 -2.586403 1.930906 1.750000 50 6 0 -2.164416 3.071886 1.750000 51 6 0 -0.307189 4.729936 1.750000 52 6 0 -2.241259 6.822843 1.750000 53 6 0 -1.703310 4.416554 1.750000 54 6 0 0.072008 6.071025 1.750000 55 6 0 -0.850120 7.135280 1.750000 56 6 0 -2.619562 5.466516 1.750000 57 1 0 1.135644 6.272448 1.750000 58 1 0 -3.666953 5.193150 1.750000 59 6 0 -0.416925 8.529932 1.750000 60 6 0 0.421801 11.233656 1.750000 61 6 0 -1.378724 9.567822 1.750000 62 6 0 0.958209 8.876651 1.750000 63 6 0 1.388831 10.188282 1.750000 64 6 0 -0.921209 10.909779 1.750000 65 1 0 1.702766 8.093904 1.750000 66 1 0 -1.639442 11.716657 1.750000 67 6 0 -3.229852 7.897651 1.750000 68 6 0 -5.145369 9.981714 1.750000 69 6 0 -4.620921 7.621996 1.750000 70 6 0 -2.805046 9.247351 1.750000 71 6 0 -3.793042 10.264264 1.750000 72 6 0 -5.571838 8.622813 1.750000 73 1 0 -4.959000 6.596006 1.750000 74 1 0 -3.489550 11.301039 1.750000 75 8 0 0.928761 12.495936 1.750000 76 8 0 2.687917 10.594022 1.750000 77 6 0 3.711881 9.602071 1.750000 78 1 0 3.611417 8.962194 0.861188 79 1 0 3.611417 8.962194 2.638812 80 6 0 5.047141 10.326177 1.750000 81 1 0 5.141061 10.959845 2.637287 82 1 0 5.141061 10.959845 0.862713 83 1 0 5.868725 9.601618 1.750000 84 6 0 0.022388 13.596068 1.750000 85 1 0 -0.623535 13.546734 2.638860 86 1 0 -0.623535 13.546734 0.861140 87 6 0 0.850120 14.869582 1.750000 88 1 0 0.192871 15.745952 1.750000 89 1 0 1.489235 14.913084 0.862743 90 1 0 1.489235 14.913084 2.637257 91 8 0 -6.919010 8.433869 1.750000 92 8 0 -6.143893 10.905528 1.750000 93 6 0 -7.420187 7.098425 1.750000 94 1 0 -7.055441 6.563387 2.638784 95 1 0 -7.055441 6.563387 0.861216 96 6 0 -5.797227 12.288029 1.750000 97 1 0 -5.192765 12.520884 0.861095 98 1 0 -5.192765 12.520884 2.638905 99 6 0 -7.091625 13.082830 1.750000 100 1 0 -6.874397 14.156524 1.750000 101 1 0 -7.687444 12.847545 2.637236 102 1 0 -7.687444 12.847545 0.862764 103 6 0 -8.936771 7.181098 1.750000 104 1 0 -9.293106 7.713357 2.637362 105 1 0 -9.368351 6.174335 1.750000 106 1 0 -9.293106 7.713357 0.862638 107 8 0 6.919010 -8.433869 1.750000 108 8 0 6.143893 -10.905528 1.750000 109 8 0 -2.687917 -10.594022 1.750000 110 8 0 -0.928761 -12.495936 1.750000 111 6 0 -0.022388 -13.596068 1.750000 112 1 0 0.623535 -13.546734 2.638860 113 1 0 0.623535 -13.546734 0.861140 114 6 0 -3.711881 -9.602071 1.750000 115 1 0 -3.611417 -8.962194 2.638812 116 1 0 -3.611417 -8.962194 0.861188 117 6 0 -0.850120 -14.869582 1.750000 118 1 0 -1.489235 -14.913084 2.637257 119 1 0 -0.192871 -15.745952 1.750000 120 1 0 -1.489235 -14.913084 0.862743 121 6 0 -5.047141 -10.326177 1.750000 122 1 0 -5.868725 -9.601618 1.750000 123 1 0 -5.141061 -10.959845 2.637287 124 1 0 -5.141061 -10.959845 0.862713 125 6 0 5.797227 -12.288029 1.750000 126 1 0 5.192765 -12.520884 0.861095 127 1 0 5.192765 -12.520884 2.638905 128 6 0 7.091625 -13.082830 1.750000 129 1 0 7.687444 -12.847545 0.862764 130 1 0 6.874397 -14.156524 1.750000 131 1 0 7.687444 -12.847545 2.637236 132 6 0 7.420187 -7.098425 1.750000 133 1 0 7.055441 -6.563387 2.638784 134 1 0 7.055441 -6.563387 0.861216 135 6 0 8.936771 -7.181098 1.750000 136 1 0 9.368351 -6.174335 1.750000 137 1 0 9.293106 -7.713357 0.862638 138 1 0 9.293106 -7.713357 2.637362 139 8 0 6.177885 1.247598 1.750000 140 8 0 -6.177885 -1.247598 1.750000 141 6 0 -6.694816 -2.577858 1.750000 142 1 0 -6.336869 -3.117153 2.638742 143 1 0 -6.336869 -3.117153 0.861258 144 6 0 -8.210393 -2.478199 1.750000 145 1 0 -8.561196 -1.942437 2.637564 146 1 0 -8.653845 -3.479781 1.750000 147 1 0 -8.561196 -1.942437 0.862436 148 6 0 6.694816 2.577858 1.750000 149 1 0 6.336869 3.117153 0.861258 150 1 0 6.336869 3.117153 2.638742 151 6 0 8.210393 2.478199 1.750000 152 1 0 8.653845 3.479781 1.750000 153 1 0 8.561196 1.942437 0.862436 154 1 0 8.561196 1.942437 2.637564 155 6 0 0.647261 -2.040173 -1.750000 156 6 0 -0.310397 -3.071055 -1.750000 157 6 0 0.115625 -4.407602 -1.750000 158 6 0 1.482596 -4.714018 -1.750000 159 6 0 2.434867 -3.691784 -1.750000 160 6 0 2.014523 -2.343689 -1.750000 161 6 0 2.971337 -1.287376 -1.750000 162 1 0 -4.853793 -4.105612 -1.750000 163 6 0 -5.217404 -3.086032 -1.750000 164 6 0 -6.054199 -0.457391 -1.750000 165 6 0 -6.601541 -2.827380 -1.750000 166 6 0 -4.251294 -2.081756 -1.750000 167 6 0 -4.685164 -0.718261 -1.750000 168 6 0 -7.034036 -1.468766 -1.750000 169 1 0 -6.347557 0.584643 -1.750000 170 6 0 -7.586098 -3.905887 -1.750000 171 6 0 -9.495282 -5.995753 -1.750000 172 6 0 -7.190253 -5.267638 -1.750000 173 6 0 -8.967686 -3.600332 -1.750000 174 6 0 -9.894620 -4.673198 -1.750000 175 6 0 -8.104383 -6.302163 -1.750000 176 1 0 -6.138701 -5.515009 -1.750000 177 1 0 -10.953900 -4.461222 -1.750000 178 6 0 -9.411250 -2.207368 -1.750000 179 6 0 -10.270557 0.495579 -1.750000 180 6 0 -10.787976 -1.868554 -1.750000 181 6 0 -8.461136 -1.158771 -1.750000 182 6 0 -8.926387 0.180912 -1.750000 183 6 0 -11.227671 -0.558882 -1.750000 184 1 0 -11.529185 -2.654378 -1.750000 185 1 0 -8.211510 0.990857 -1.750000 186 6 0 -2.871555 -2.423912 -1.750000 187 6 0 -1.698139 -2.744850 -1.750000 188 6 0 -3.754688 0.356344 -1.750000 189 6 0 -2.971337 1.287376 -1.750000 190 6 0 -2.014523 2.343689 -1.750000 191 6 0 -0.115625 4.407602 -1.750000 192 6 0 -2.434867 3.691784 -1.750000 193 6 0 -0.647261 2.040173 -1.750000 194 6 0 0.310397 3.071055 -1.750000 195 6 0 -1.482596 4.714018 -1.750000 196 1 0 -3.495692 3.907417 -1.750000 197 1 0 -0.325413 1.006964 -1.750000 198 1 0 0.603512 5.219067 -1.750000 199 1 0 0.325413 -1.006964 -1.750000 200 1 0 -0.603512 -5.219067 -1.750000 201 1 0 3.495692 -3.907417 -1.750000 202 6 0 3.754688 -0.356344 -1.750000 203 6 0 1.698139 2.744850 -1.750000 204 6 0 2.871555 2.423912 -1.750000 205 6 0 4.685164 0.718261 -1.750000 206 6 0 6.601541 2.827380 -1.750000 207 6 0 4.251294 2.081756 -1.750000 208 6 0 6.054199 0.457391 -1.750000 209 6 0 7.034036 1.468766 -1.750000 210 6 0 5.217404 3.086032 -1.750000 211 1 0 6.347557 -0.584643 -1.750000 212 1 0 4.853793 4.105612 -1.750000 213 6 0 8.461136 1.158771 -1.750000 214 6 0 11.227671 0.558882 -1.750000 215 6 0 9.411250 2.207368 -1.750000 216 6 0 8.926387 -0.180912 -1.750000 217 6 0 10.270557 -0.495579 -1.750000 218 6 0 10.787976 1.868554 -1.750000 219 1 0 8.211510 -0.990857 -1.750000 220 1 0 11.529185 2.654378 -1.750000 221 6 0 7.586098 3.905887 -1.750000 222 6 0 9.495282 5.995753 -1.750000 223 6 0 7.190253 5.267638 -1.750000 224 6 0 8.967686 3.600332 -1.750000 225 6 0 9.894620 4.673198 -1.750000 226 6 0 8.104383 6.302163 -1.750000 227 1 0 6.138701 5.515009 -1.750000 228 1 0 10.953900 4.461222 -1.750000 229 8 0 12.529332 0.163866 -1.750000 230 8 0 10.787976 -1.754359 -1.750000 231 6 0 9.889044 -2.860880 -1.750000 232 1 0 9.242846 -2.816568 -2.638812 233 1 0 9.242846 -2.816568 -0.861188 234 6 0 10.726770 -4.127950 -1.750000 235 1 0 11.366213 -4.166284 -0.862713 236 1 0 11.366213 -4.166284 -2.637287 237 1 0 10.076574 -5.009557 -1.750000 238 6 0 13.546282 1.162673 -1.750000 239 1 0 13.440840 1.801838 -0.861140 240 1 0 13.440840 1.801838 -2.638860 241 6 0 14.887092 0.449084 -1.750000 242 1 0 15.702844 1.180213 -1.750000 243 1 0 14.986131 -0.183807 -2.637257 244 1 0 14.986131 -0.183807 -0.862743 245 8 0 7.798744 7.627741 -1.750000 246 8 0 10.328553 7.070993 -1.750000 247 6 0 6.424702 8.010619 -1.750000 248 1 0 5.923489 7.600630 -0.861216 249 1 0 5.923489 7.600630 -2.638784 250 6 0 11.736008 6.846139 -1.750000 251 1 0 12.020659 6.264272 -2.638905 252 1 0 12.020659 6.264272 -0.861095 253 6 0 12.414971 8.204883 -1.750000 254 1 0 13.503511 8.082060 -1.750000 255 1 0 12.128651 8.777929 -0.862764 256 1 0 12.128651 8.777929 -2.637236 257 6 0 6.374881 9.528638 -1.750000 258 1 0 6.874058 9.930006 -0.862638 259 1 0 5.334334 9.870830 -1.750000 260 1 0 6.874058 9.930006 -2.637362 261 8 0 -7.798744 -7.627741 -1.750000 262 8 0 -10.328553 -7.070993 -1.750000 263 8 0 -10.787976 1.754359 -1.750000 264 8 0 -12.529332 -0.163866 -1.750000 265 6 0 -13.546282 -1.162673 -1.750000 266 1 0 -13.440840 -1.801838 -0.861140 267 1 0 -13.440840 -1.801838 -2.638860 268 6 0 -9.889044 2.860880 -1.750000 269 1 0 -9.242846 2.816568 -0.861188 270 1 0 -9.242846 2.816568 -2.638812 271 6 0 -14.887092 -0.449084 -1.750000 272 1 0 -14.986131 0.183807 -0.862743 273 1 0 -15.702844 -1.180213 -1.750000 274 1 0 -14.986131 0.183807 -2.637257 275 6 0 -10.726770 4.127950 -1.750000 276 1 0 -10.076574 5.009557 -1.750000 277 1 0 -11.366213 4.166284 -0.862713 278 1 0 -11.366213 4.166284 -2.637287 279 6 0 -11.736008 -6.846139 -1.750000 280 1 0 -12.020659 -6.264272 -2.638905 281 1 0 -12.020659 -6.264272 -0.861095 282 6 0 -12.414971 -8.204883 -1.750000 283 1 0 -12.128651 -8.777929 -2.637236 284 1 0 -13.503511 -8.082060 -1.750000 285 1 0 -12.128651 -8.777929 -0.862764 286 6 0 -6.424702 -8.010619 -1.750000 287 1 0 -5.923489 -7.600630 -0.861216 288 1 0 -5.923489 -7.600630 -2.638784 289 6 0 -6.374881 -9.528638 -1.750000 290 1 0 -5.334334 -9.870830 -1.750000 291 1 0 -6.874058 -9.930006 -2.637362 292 1 0 -6.874058 -9.930006 -0.862638 293 8 0 1.781289 -6.045641 -1.750000 294 8 0 -1.781289 6.045641 -1.750000 295 6 0 -3.151540 6.444665 -1.750000 296 1 0 -3.657585 6.041077 -0.861258 297 1 0 -3.657585 6.041077 -2.638742 298 6 0 -3.184352 7.963161 -1.750000 299 1 0 -2.681203 8.359324 -0.862436 300 1 0 -4.220772 8.317631 -1.750000 301 1 0 -2.681203 8.359324 -2.637564 302 6 0 3.151540 -6.444665 -1.750000 303 1 0 3.657585 -6.041077 -2.638742 304 1 0 3.657585 -6.041077 -0.861258 305 6 0 3.184352 -7.963161 -1.750000 306 1 0 4.220772 -8.317631 -1.750000 307 1 0 2.681203 -8.359324 -2.637564 308 1 0 2.681203 -8.359324 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.5 theta 90 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950073 -0.882307 1.750000 2 6 0 2.076684 -2.283662 1.750000 3 6 0 3.355536 -2.860192 1.750000 4 6 0 4.497170 -2.048297 1.750000 5 6 0 4.373392 -0.656729 1.750000 6 6 0 3.089745 -0.068256 1.750000 7 6 0 2.943656 1.349470 1.750000 8 1 0 -0.190802 -6.354444 1.750000 9 6 0 -1.192187 -5.943365 1.750000 10 6 0 -3.706637 -4.808677 1.750000 11 6 0 -2.309769 -6.799955 1.750000 12 6 0 -1.293358 -4.553508 1.750000 13 6 0 -2.597500 -3.964802 1.750000 14 6 0 -3.609362 -6.213488 1.750000 15 1 0 -4.677763 -4.330337 1.750000 16 6 0 -2.165717 -8.253151 1.750000 17 6 0 -1.887498 -11.070085 1.750000 18 6 0 -0.888289 -8.868973 1.750000 19 6 0 -3.316481 -9.076494 1.750000 20 6 0 -3.138108 -10.483061 1.750000 21 6 0 -0.729874 -10.240388 1.750000 22 1 0 -0.001409 -8.252211 1.750000 23 1 0 -4.003828 -11.129232 1.750000 24 6 0 -4.649020 -8.475300 1.750000 25 6 0 -7.233785 -7.307687 1.750000 26 6 0 -5.821271 -9.272794 1.750000 27 6 0 -4.793849 -7.067714 1.750000 28 6 0 -6.101256 -6.518265 1.750000 29 6 0 -7.089275 -8.724398 1.750000 30 1 0 -5.732247 -10.349356 1.750000 31 1 0 -6.225823 -5.445166 1.750000 32 6 0 -0.116607 -3.756006 1.750000 33 6 0 0.906448 -3.097778 1.750000 34 6 0 -2.774800 -2.554438 1.750000 35 6 0 -2.943656 -1.349470 1.750000 36 6 0 -3.089745 0.068256 1.750000 37 6 0 -3.355536 2.860192 1.750000 38 6 0 -4.373392 0.656729 1.750000 39 6 0 -1.950073 0.882307 1.750000 40 6 0 -2.076684 2.283662 1.750000 41 6 0 -4.497170 2.048297 1.750000 42 1 0 -5.242865 0.011853 1.750000 43 1 0 -0.966468 0.431056 1.750000 44 1 0 -3.478386 3.937476 1.750000 45 1 0 0.966468 -0.431056 1.750000 46 1 0 3.478386 -3.937476 1.750000 47 1 0 5.242865 -0.011853 1.750000 48 6 0 2.774800 2.554438 1.750000 49 6 0 -0.906448 3.097778 1.750000 50 6 0 0.116607 3.756006 1.750000 51 6 0 2.597500 3.964802 1.750000 52 6 0 2.309769 6.799955 1.750000 53 6 0 1.293358 4.553508 1.750000 54 6 0 3.706637 4.808677 1.750000 55 6 0 3.609362 6.213488 1.750000 56 6 0 1.192187 5.943365 1.750000 57 1 0 4.677763 4.330337 1.750000 58 1 0 0.190802 6.354444 1.750000 59 6 0 4.793849 7.067714 1.750000 60 6 0 7.089275 8.724398 1.750000 61 6 0 4.649020 8.475300 1.750000 62 6 0 6.101256 6.518265 1.750000 63 6 0 7.233785 7.307687 1.750000 64 6 0 5.821271 9.272794 1.750000 65 1 0 6.225823 5.445166 1.750000 66 1 0 5.732247 10.349356 1.750000 67 6 0 2.165717 8.253151 1.750000 68 6 0 1.887498 11.070085 1.750000 69 6 0 0.888289 8.868973 1.750000 70 6 0 3.316481 9.076494 1.750000 71 6 0 3.138108 10.483061 1.750000 72 6 0 0.729874 10.240388 1.750000 73 1 0 0.001409 8.252211 1.750000 74 1 0 4.003828 11.129232 1.750000 75 8 0 8.253151 9.428495 1.750000 76 8 0 8.515891 6.851117 1.750000 77 6 0 8.738014 5.442881 1.750000 78 1 0 8.273115 4.991877 0.861188 79 1 0 8.273115 4.991877 2.638812 80 6 0 10.240388 5.219005 1.750000 81 1 0 10.696326 5.668980 2.637287 82 1 0 10.696326 5.668980 0.862713 83 1 0 10.461489 4.146112 1.750000 84 6 0 8.190031 10.852509 1.750000 85 1 0 7.644157 11.201324 2.638860 86 1 0 7.644157 11.201324 0.861140 87 6 0 9.617020 11.372779 1.750000 88 1 0 9.618504 12.468223 1.750000 89 1 0 10.153948 11.023395 0.862743 90 1 0 10.153948 11.023395 2.637257 91 8 0 -0.460352 10.899125 1.750000 92 8 0 1.644751 12.408576 1.750000 93 6 0 -1.663583 10.133080 1.750000 94 1 0 -1.693672 9.486241 2.638784 95 1 0 -1.693672 9.486241 0.861216 96 6 0 2.752782 13.305100 1.750000 97 1 0 3.375828 13.127876 0.861095 98 1 0 3.375828 13.127876 2.638905 99 6 0 2.196029 14.718324 1.750000 100 1 0 3.014998 15.445851 1.750000 101 1 0 1.578427 14.888411 2.637236 102 1 0 1.578427 14.888411 0.862764 103 6 0 -2.825944 11.110719 1.750000 104 1 0 -2.790803 11.750281 2.637362 105 1 0 -3.775993 10.565523 1.750000 106 1 0 -2.790803 11.750281 0.862638 107 8 0 0.460352 -10.899125 1.750000 108 8 0 -1.644751 -12.408576 1.750000 109 8 0 -8.515891 -6.851117 1.750000 110 8 0 -8.253151 -9.428495 1.750000 111 6 0 -8.190031 -10.852509 1.750000 112 1 0 -7.644157 -11.201324 2.638860 113 1 0 -7.644157 -11.201324 0.861140 114 6 0 -8.738014 -5.442881 1.750000 115 1 0 -8.273115 -4.991877 2.638812 116 1 0 -8.273115 -4.991877 0.861188 117 6 0 -9.617020 -11.372779 1.750000 118 1 0 -10.153948 -11.023395 2.637257 119 1 0 -9.618504 -12.468223 1.750000 120 1 0 -10.153948 -11.023395 0.862743 121 6 0 -10.240388 -5.219005 1.750000 122 1 0 -10.461489 -4.146112 1.750000 123 1 0 -10.696326 -5.668980 2.637287 124 1 0 -10.696326 -5.668980 0.862713 125 6 0 -2.752782 -13.305100 1.750000 126 1 0 -3.375828 -13.127876 0.861095 127 1 0 -3.375828 -13.127876 2.638905 128 6 0 -2.196029 -14.718324 1.750000 129 1 0 -1.578427 -14.888411 0.862764 130 1 0 -3.014998 -15.445851 1.750000 131 1 0 -1.578427 -14.888411 2.637236 132 6 0 1.663583 -10.133080 1.750000 133 1 0 1.693672 -9.486241 2.638784 134 1 0 1.693672 -9.486241 0.861216 135 6 0 2.825944 -11.110719 1.750000 136 1 0 3.775993 -10.565523 1.750000 137 1 0 2.790803 -11.750281 0.862638 138 1 0 2.790803 -11.750281 2.637362 139 8 0 5.687250 -2.716239 1.750000 140 8 0 -5.687250 2.716239 1.750000 141 6 0 -6.899955 1.963806 1.750000 142 1 0 -6.938036 1.317653 2.638742 143 1 0 -6.938036 1.317653 0.861258 144 6 0 -8.051301 2.954416 1.750000 145 1 0 -8.009634 3.593453 2.637564 146 1 0 -9.007725 2.420496 1.750000 147 1 0 -8.009634 3.593453 0.862436 148 6 0 6.899955 -1.963806 1.750000 149 1 0 6.938036 -1.317653 0.861258 150 1 0 6.938036 -1.317653 2.638742 151 6 0 8.051301 -2.954416 1.750000 152 1 0 9.007725 -2.420496 1.750000 153 1 0 8.009634 -3.593453 0.862436 154 1 0 8.009634 -3.593453 2.637564 155 6 0 -0.882307 -1.950073 -1.750000 156 6 0 -2.283662 -2.076684 -1.750000 157 6 0 -2.860192 -3.355536 -1.750000 158 6 0 -2.048297 -4.497170 -1.750000 159 6 0 -0.656729 -4.373392 -1.750000 160 6 0 -0.068256 -3.089745 -1.750000 161 6 0 1.349470 -2.943656 -1.750000 162 1 0 -6.354444 0.190802 -1.750000 163 6 0 -5.943365 1.192187 -1.750000 164 6 0 -4.808677 3.706637 -1.750000 165 6 0 -6.799955 2.309769 -1.750000 166 6 0 -4.553508 1.293358 -1.750000 167 6 0 -3.964802 2.597500 -1.750000 168 6 0 -6.213488 3.609362 -1.750000 169 1 0 -4.330337 4.677763 -1.750000 170 6 0 -8.253151 2.165717 -1.750000 171 6 0 -11.070085 1.887498 -1.750000 172 6 0 -8.868973 0.888289 -1.750000 173 6 0 -9.076494 3.316481 -1.750000 174 6 0 -10.483061 3.138108 -1.750000 175 6 0 -10.240388 0.729874 -1.750000 176 1 0 -8.252211 0.001409 -1.750000 177 1 0 -11.129232 4.003828 -1.750000 178 6 0 -8.475300 4.649020 -1.750000 179 6 0 -7.307687 7.233785 -1.750000 180 6 0 -9.272794 5.821271 -1.750000 181 6 0 -7.067714 4.793849 -1.750000 182 6 0 -6.518265 6.101256 -1.750000 183 6 0 -8.724398 7.089275 -1.750000 184 1 0 -10.349356 5.732247 -1.750000 185 1 0 -5.445166 6.225823 -1.750000 186 6 0 -3.756006 0.116607 -1.750000 187 6 0 -3.097778 -0.906448 -1.750000 188 6 0 -2.554438 2.774800 -1.750000 189 6 0 -1.349470 2.943656 -1.750000 190 6 0 0.068256 3.089745 -1.750000 191 6 0 2.860192 3.355536 -1.750000 192 6 0 0.656729 4.373392 -1.750000 193 6 0 0.882307 1.950073 -1.750000 194 6 0 2.283662 2.076684 -1.750000 195 6 0 2.048297 4.497170 -1.750000 196 1 0 0.011853 5.242865 -1.750000 197 1 0 0.431056 0.966468 -1.750000 198 1 0 3.937476 3.478386 -1.750000 199 1 0 -0.431056 -0.966468 -1.750000 200 1 0 -3.937476 -3.478386 -1.750000 201 1 0 -0.011853 -5.242865 -1.750000 202 6 0 2.554438 -2.774800 -1.750000 203 6 0 3.097778 0.906448 -1.750000 204 6 0 3.756006 -0.116607 -1.750000 205 6 0 3.964802 -2.597500 -1.750000 206 6 0 6.799955 -2.309769 -1.750000 207 6 0 4.553508 -1.293358 -1.750000 208 6 0 4.808677 -3.706637 -1.750000 209 6 0 6.213488 -3.609362 -1.750000 210 6 0 5.943365 -1.192187 -1.750000 211 1 0 4.330337 -4.677763 -1.750000 212 1 0 6.354444 -0.190802 -1.750000 213 6 0 7.067714 -4.793849 -1.750000 214 6 0 8.724398 -7.089275 -1.750000 215 6 0 8.475300 -4.649020 -1.750000 216 6 0 6.518265 -6.101256 -1.750000 217 6 0 7.307687 -7.233785 -1.750000 218 6 0 9.272794 -5.821271 -1.750000 219 1 0 5.445166 -6.225823 -1.750000 220 1 0 10.349356 -5.732247 -1.750000 221 6 0 8.253151 -2.165717 -1.750000 222 6 0 11.070085 -1.887498 -1.750000 223 6 0 8.868973 -0.888289 -1.750000 224 6 0 9.076494 -3.316481 -1.750000 225 6 0 10.483061 -3.138108 -1.750000 226 6 0 10.240388 -0.729874 -1.750000 227 1 0 8.252211 -0.001409 -1.750000 228 1 0 11.129232 -4.003828 -1.750000 229 8 0 9.428495 -8.253151 -1.750000 230 8 0 6.851117 -8.515891 -1.750000 231 6 0 5.442881 -8.738014 -1.750000 232 1 0 4.991877 -8.273115 -2.638812 233 1 0 4.991877 -8.273115 -0.861188 234 6 0 5.219005 -10.240388 -1.750000 235 1 0 5.668980 -10.696326 -0.862713 236 1 0 5.668980 -10.696326 -2.637287 237 1 0 4.146112 -10.461489 -1.750000 238 6 0 10.852509 -8.190031 -1.750000 239 1 0 11.201324 -7.644157 -0.861140 240 1 0 11.201324 -7.644157 -2.638860 241 6 0 11.372779 -9.617020 -1.750000 242 1 0 12.468223 -9.618504 -1.750000 243 1 0 11.023395 -10.153948 -2.637257 244 1 0 11.023395 -10.153948 -0.862743 245 8 0 10.899125 0.460352 -1.750000 246 8 0 12.408576 -1.644751 -1.750000 247 6 0 10.133080 1.663583 -1.750000 248 1 0 9.486241 1.693672 -0.861216 249 1 0 9.486241 1.693672 -2.638784 250 6 0 13.305100 -2.752782 -1.750000 251 1 0 13.127876 -3.375828 -2.638905 252 1 0 13.127876 -3.375828 -0.861095 253 6 0 14.718324 -2.196029 -1.750000 254 1 0 15.445851 -3.014998 -1.750000 255 1 0 14.888411 -1.578427 -0.862764 256 1 0 14.888411 -1.578427 -2.637236 257 6 0 11.110719 2.825944 -1.750000 258 1 0 11.750281 2.790803 -0.862638 259 1 0 10.565523 3.775993 -1.750000 260 1 0 11.750281 2.790803 -2.637362 261 8 0 -10.899125 -0.460352 -1.750000 262 8 0 -12.408576 1.644751 -1.750000 263 8 0 -6.851117 8.515891 -1.750000 264 8 0 -9.428495 8.253151 -1.750000 265 6 0 -10.852509 8.190031 -1.750000 266 1 0 -11.201324 7.644157 -0.861140 267 1 0 -11.201324 7.644157 -2.638860 268 6 0 -5.442881 8.738014 -1.750000 269 1 0 -4.991877 8.273115 -0.861188 270 1 0 -4.991877 8.273115 -2.638812 271 6 0 -11.372779 9.617020 -1.750000 272 1 0 -11.023395 10.153948 -0.862743 273 1 0 -12.468223 9.618504 -1.750000 274 1 0 -11.023395 10.153948 -2.637257 275 6 0 -5.219005 10.240388 -1.750000 276 1 0 -4.146112 10.461489 -1.750000 277 1 0 -5.668980 10.696326 -0.862713 278 1 0 -5.668980 10.696326 -2.637287 279 6 0 -13.305100 2.752782 -1.750000 280 1 0 -13.127876 3.375828 -2.638905 281 1 0 -13.127876 3.375828 -0.861095 282 6 0 -14.718324 2.196029 -1.750000 283 1 0 -14.888411 1.578427 -2.637236 284 1 0 -15.445851 3.014998 -1.750000 285 1 0 -14.888411 1.578427 -0.862764 286 6 0 -10.133080 -1.663583 -1.750000 287 1 0 -9.486241 -1.693672 -0.861216 288 1 0 -9.486241 -1.693672 -2.638784 289 6 0 -11.110719 -2.825944 -1.750000 290 1 0 -10.565523 -3.775993 -1.750000 291 1 0 -11.750281 -2.790803 -2.637362 292 1 0 -11.750281 -2.790803 -0.862638 293 8 0 -2.716239 -5.687250 -1.750000 294 8 0 2.716239 5.687250 -1.750000 295 6 0 1.963806 6.899955 -1.750000 296 1 0 1.317653 6.938036 -0.861258 297 1 0 1.317653 6.938036 -2.638742 298 6 0 2.954416 8.051301 -1.750000 299 1 0 3.593453 8.009634 -0.862436 300 1 0 2.420496 9.007725 -1.750000 301 1 0 3.593453 8.009634 -2.637564 302 6 0 -1.963806 -6.899955 -1.750000 303 1 0 -1.317653 -6.938036 -2.638742 304 1 0 -1.317653 -6.938036 -0.861258 305 6 0 -2.954416 -8.051301 -1.750000 306 1 0 -2.420496 -9.007725 -1.750000 307 1 0 -3.593453 -8.009634 -2.637564 308 1 0 -3.593453 -8.009634 -0.862436 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 0.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140320 -0.016833 1.800000 2 6 0 -2.842946 1.202241 1.800000 3 6 0 -4.245688 1.189310 1.800000 4 6 0 -4.941595 -0.026509 1.800000 5 6 0 -4.245643 -1.237886 1.800000 6 6 0 -2.833541 -1.233786 1.800000 7 6 0 -2.106366 -2.459554 1.800000 8 1 0 -2.491658 5.848675 1.800000 9 6 0 -1.410191 5.895444 1.800000 10 6 0 1.348320 5.919845 1.800000 11 6 0 -0.754863 7.141751 1.800000 12 6 0 -0.735480 4.676139 1.800000 13 6 0 0.695325 4.688623 1.800000 14 6 0 0.670874 7.154359 1.800000 15 1 0 2.430524 5.892864 1.800000 16 6 0 -1.495064 8.400572 1.800000 17 6 0 -2.928976 10.841150 1.800000 18 6 0 -2.912989 8.423908 1.800000 19 6 0 -0.795670 9.630612 1.800000 20 6 0 -1.547473 10.832710 1.800000 21 6 0 -3.631933 9.602465 1.800000 22 1 0 -3.459460 7.492070 1.800000 23 1 0 -1.032544 11.782372 1.800000 24 6 0 0.666153 9.643668 1.800000 25 6 0 3.502305 9.667668 1.800000 26 6 0 1.395894 10.859254 1.800000 27 6 0 1.387932 8.426578 1.800000 28 6 0 2.805239 8.476069 1.800000 29 6 0 2.776988 10.893176 1.800000 30 1 0 0.863597 11.799238 1.800000 31 1 0 3.368349 7.554133 1.800000 32 6 0 -1.469303 3.458660 1.800000 33 6 0 -2.122006 2.432071 1.800000 34 6 0 1.447747 3.482628 1.800000 35 6 0 2.106366 2.459554 1.800000 36 6 0 2.833541 1.233786 1.800000 37 6 0 4.245688 -1.189310 1.800000 38 6 0 4.245643 1.237886 1.800000 39 6 0 2.140320 0.016833 1.800000 40 6 0 2.842946 -1.202241 1.800000 41 6 0 4.941595 0.026509 1.800000 42 1 0 4.764522 2.187946 1.800000 43 1 0 1.058147 0.013990 1.800000 44 1 0 4.808994 -2.115764 1.800000 45 1 0 -1.058147 -0.013990 1.800000 46 1 0 -4.808994 2.115764 1.800000 47 1 0 -4.764522 -2.187946 1.800000 48 6 0 -1.447747 -3.482628 1.800000 49 6 0 2.122006 -2.432071 1.800000 50 6 0 1.469303 -3.458660 1.800000 51 6 0 -0.695325 -4.688623 1.800000 52 6 0 0.754863 -7.141751 1.800000 53 6 0 0.735480 -4.676139 1.800000 54 6 0 -1.348320 -5.919845 1.800000 55 6 0 -0.670874 -7.154359 1.800000 56 6 0 1.410191 -5.895444 1.800000 57 1 0 -2.430524 -5.892864 1.800000 58 1 0 2.491658 -5.848675 1.800000 59 6 0 -1.387932 -8.426578 1.800000 60 6 0 -2.776988 -10.893176 1.800000 61 6 0 -0.666153 -9.643668 1.800000 62 6 0 -2.805239 -8.476069 1.800000 63 6 0 -3.502305 -9.667668 1.800000 64 6 0 -1.395894 -10.859254 1.800000 65 1 0 -3.368349 -7.554133 1.800000 66 1 0 -0.863597 -11.799238 1.800000 67 6 0 1.495064 -8.400572 1.800000 68 6 0 2.928976 -10.841150 1.800000 69 6 0 2.912989 -8.423908 1.800000 70 6 0 0.795670 -9.630612 1.800000 71 6 0 1.547473 -10.832710 1.800000 72 6 0 3.631933 -9.602465 1.800000 73 1 0 3.459460 -7.492070 1.800000 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-14.177867 2.687236 102 1 0 4.810851 -14.177867 0.912764 103 6 0 7.224949 -8.901357 1.800000 104 1 0 7.461262 -9.496697 2.687362 105 1 0 7.858779 -8.007996 1.800000 106 1 0 7.461262 -9.496697 0.912638 107 8 0 -4.988693 9.701329 1.800000 108 8 0 -3.710670 11.954451 1.800000 109 8 0 4.857691 9.790865 1.800000 110 8 0 3.538294 12.020461 1.800000 111 6 0 2.883802 13.286732 1.800000 112 1 0 2.241966 13.374467 2.688860 113 1 0 2.241966 13.374467 0.911140 114 6 0 5.649911 8.605599 1.800000 115 1 0 5.417007 8.001206 2.688812 116 1 0 5.417007 8.001206 0.911188 117 6 0 3.961058 14.357479 1.800000 118 1 0 4.595011 14.265475 2.687257 119 1 0 3.503007 15.352562 1.800000 120 1 0 4.595011 14.265475 0.912743 121 6 0 7.107676 9.032414 1.800000 122 1 0 7.758336 8.151149 1.800000 123 1 0 7.332876 9.632115 2.687287 124 1 0 7.332876 9.632115 0.912713 125 6 0 -3.080759 13.233005 1.800000 126 1 0 -2.440826 13.333406 0.911095 127 1 0 -2.440826 13.333406 2.688905 128 6 0 -4.178854 14.282464 1.800000 129 1 0 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9.790865 -1.800000 264 8 0 3.538294 12.020461 -1.800000 265 6 0 2.883802 13.286732 -1.800000 266 1 0 2.241966 13.374467 -0.911140 267 1 0 2.241966 13.374467 -2.688860 268 6 0 5.649911 8.605599 -1.800000 269 1 0 5.417007 8.001206 -0.911188 270 1 0 5.417007 8.001206 -2.688812 271 6 0 3.961058 14.357479 -1.800000 272 1 0 4.595011 14.265475 -0.912743 273 1 0 3.503007 15.352562 -1.800000 274 1 0 4.595011 14.265475 -2.687257 275 6 0 7.107676 9.032414 -1.800000 276 1 0 7.758336 8.151149 -1.800000 277 1 0 7.332876 9.632115 -0.912713 278 1 0 7.332876 9.632115 -2.687287 279 6 0 -3.080759 13.233005 -1.800000 280 1 0 -2.440826 13.333406 -2.688905 281 1 0 -2.440826 13.333406 -0.911095 282 6 0 -4.178854 14.282464 -1.800000 283 1 0 -4.810851 14.177867 -2.687236 284 1 0 -3.740485 15.286376 -1.800000 285 1 0 -4.810851 14.177867 -0.912764 286 6 0 -5.759747 8.501302 -1.800000 287 1 0 -5.515797 7.901473 -0.911216 288 1 0 -5.515797 7.901473 -2.688784 289 6 0 -7.224949 8.901357 -1.800000 290 1 0 -7.858779 8.007996 -1.800000 291 1 0 -7.461262 9.496697 -2.687362 292 1 0 -7.461262 9.496697 -0.912638 293 8 0 -6.302082 0.080774 -1.800000 294 8 0 6.302082 -0.080774 -1.800000 295 6 0 7.087446 1.110870 -1.800000 296 1 0 6.851037 1.713427 -0.911258 297 1 0 6.851037 1.713427 -2.688742 298 6 0 8.548088 0.694421 -1.800000 299 1 0 8.778255 0.096820 -0.912436 300 1 0 9.192433 1.580218 -1.800000 301 1 0 8.778255 0.096820 -2.687564 302 6 0 -7.087446 -1.110870 -1.800000 303 1 0 -6.851037 -1.713427 -2.688742 304 1 0 -6.851037 -1.713427 -0.911258 305 6 0 -8.548088 -0.694421 -1.800000 306 1 0 -9.192433 -1.580218 -1.800000 307 1 0 -8.778255 -0.096820 -2.687564 308 1 0 -8.778255 -0.096820 -0.912436 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 0.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 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5.653537 -1.800000 1.375914 57 1 0 5.628642 -1.800000 -2.464721 58 1 0 5.613052 -1.800000 2.457635 59 6 0 8.168370 -1.800000 -1.436867 60 6 0 10.626857 -1.800000 -2.840232 61 6 0 9.389634 -1.800000 -0.722172 62 6 0 8.209626 -1.800000 -2.854438 63 6 0 9.397155 -1.800000 -3.558416 64 6 0 10.600959 -1.800000 -1.458963 65 1 0 7.284434 -1.800000 -3.412182 66 1 0 11.544020 -1.800000 -0.932137 67 6 0 8.159116 -1.800000 1.446231 68 6 0 10.607983 -1.800000 2.865938 69 6 0 8.190690 -1.800000 2.863997 70 6 0 9.385072 -1.800000 0.739702 71 6 0 10.591517 -1.800000 1.484508 72 6 0 9.373404 -1.800000 3.576081 73 1 0 7.262042 -1.800000 3.415872 74 1 0 11.538171 -1.800000 0.964070 75 8 0 11.749699 -1.800000 -3.608075 76 8 0 9.512475 -1.800000 -4.914495 77 6 0 8.322626 -1.800000 -5.699815 78 1 0 7.719596 -0.911188 -5.463404 79 1 0 7.719596 -2.688812 -5.463404 80 6 0 8.740964 -1.800000 -7.160036 81 1 0 9.339347 -2.687287 -7.388716 82 1 0 9.339347 -0.912713 -7.388716 83 1 0 7.855934 -1.800000 -7.805564 84 6 0 13.019752 -1.800000 -2.960950 85 1 0 13.111214 -2.688860 -2.319635 86 1 0 13.111214 -0.911140 -2.319635 87 6 0 14.084221 -1.800000 -4.044410 88 1 0 15.081949 -1.800000 -3.592147 89 1 0 13.988535 -0.912743 -4.677817 90 1 0 13.988535 -2.687257 -4.677817 91 8 0 9.480149 -1.800000 4.932243 92 8 0 11.725807 -1.800000 3.641150 93 6 0 8.284622 -1.800000 5.710256 94 1 0 7.683386 -2.688784 5.469795 95 1 0 7.683386 -0.911216 5.469795 96 6 0 13.000680 -1.800000 3.003822 97 1 0 13.097361 -0.911095 2.363316 98 1 0 13.097361 -2.688905 2.363316 99 6 0 14.056501 -1.800000 4.095801 100 1 0 15.057849 -1.800000 3.651607 101 1 0 13.955578 -2.687236 4.728395 102 1 0 13.955578 -0.912764 4.728395 103 6 0 8.693183 -1.800000 7.173110 104 1 0 9.289887 -2.687362 7.405960 105 1 0 7.803520 -1.800000 7.812119 106 1 0 9.289887 -0.912638 7.405960 107 8 0 -9.980151 -1.800000 -4.932243 108 8 0 -12.225809 -1.800000 -3.641150 109 8 0 -10.012477 -1.800000 4.914495 110 8 0 -12.249702 -1.800000 3.608074 111 6 0 -13.519754 -1.800000 2.960950 112 1 0 -13.611217 -2.688860 2.319635 113 1 0 -13.611217 -0.911140 2.319635 114 6 0 -8.822629 -1.800000 5.699815 115 1 0 -8.219599 -2.688812 5.463404 116 1 0 -8.219599 -0.911188 5.463404 117 6 0 -14.584224 -1.800000 4.044410 118 1 0 -14.488538 -2.687257 4.677817 119 1 0 -15.581951 -1.800000 3.592147 120 1 0 -14.488538 -0.912743 4.677817 121 6 0 -9.240967 -1.800000 7.160036 122 1 0 -8.355936 -1.800000 7.805564 123 1 0 -9.839349 -2.687287 7.388716 124 1 0 -9.839349 -0.912713 7.388716 125 6 0 -13.500682 -1.800000 -3.003822 126 1 0 -13.597364 -0.911095 -2.363316 127 1 0 -13.597364 -2.688905 -2.363316 128 6 0 -14.556504 -1.800000 -4.095801 129 1 0 -14.455581 -0.912764 -4.728395 130 1 0 -15.557852 -1.800000 -3.651607 131 1 0 -14.455581 -2.687236 -4.728395 132 6 0 -8.784624 -1.800000 -5.710256 133 1 0 -8.183388 -2.688784 -5.469795 134 1 0 -8.183388 -0.911216 -5.469795 135 6 0 -9.193185 -1.800000 -7.173110 136 1 0 -8.303522 -1.800000 -7.812119 137 1 0 -9.789889 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302 6 0 1.319673 1.800000 -7.093780 303 1 0 1.923594 2.688742 -6.860877 304 1 0 1.923594 0.911258 -6.860877 305 6 0 0.894745 1.800000 -8.551979 306 1 0 1.776783 1.800000 -9.201459 307 1 0 0.295817 2.687564 -8.778670 308 1 0 0.295817 0.912436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 1.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495602 -1.800000 -2.140381 2 6 0 -1.718738 -1.800000 -2.835913 3 6 0 -1.713957 -1.800000 -4.238706 4 6 0 -0.502202 -1.800000 -4.941665 5 6 0 0.713198 -1.800000 -4.252764 6 6 0 0.717303 -1.800000 -2.840662 7 6 0 1.947274 -1.800000 -2.120620 8 1 0 -6.363053 -1.800000 -2.457635 9 6 0 -6.403538 -1.800000 -1.375914 10 6 0 -6.411911 -1.800000 1.382692 11 6 0 -7.646016 -1.800000 -0.713356 12 6 0 -5.180333 -1.800000 -0.708299 13 6 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231 6 0 9.072627 1.800000 -5.699815 232 1 0 8.469597 2.688812 -5.463404 233 1 0 8.469597 0.911188 -5.463404 234 6 0 9.490965 1.800000 -7.160036 235 1 0 10.089348 0.912713 -7.388716 236 1 0 10.089348 2.687287 -7.388716 237 1 0 8.605935 1.800000 -7.805564 238 6 0 13.769752 1.800000 -2.960950 239 1 0 13.861215 0.911140 -2.319635 240 1 0 13.861215 2.688860 -2.319635 241 6 0 14.834222 1.800000 -4.044410 242 1 0 15.831949 1.800000 -3.592147 243 1 0 14.738536 2.687257 -4.677817 244 1 0 14.738536 0.912743 -4.677817 245 8 0 10.230150 1.800000 4.932243 246 8 0 12.475808 1.800000 3.641150 247 6 0 9.034623 1.800000 5.710256 248 1 0 8.433387 0.911216 5.469795 249 1 0 8.433387 2.688784 5.469795 250 6 0 13.750681 1.800000 3.003822 251 1 0 13.847362 2.688905 2.363316 252 1 0 13.847362 0.911095 2.363316 253 6 0 14.806502 1.800000 4.095801 254 1 0 15.807850 1.800000 3.651607 255 1 0 14.705579 0.912764 4.728395 256 1 0 14.705579 2.687236 4.728395 257 6 0 9.443184 1.800000 7.173110 258 1 0 10.039887 0.912638 7.405960 259 1 0 8.553521 1.800000 7.812119 260 1 0 10.039887 2.687362 7.405960 261 8 0 -9.230150 1.800000 -4.932243 262 8 0 -11.475808 1.800000 -3.641150 263 8 0 -9.262476 1.800000 4.914495 264 8 0 -11.499701 1.800000 3.608075 265 6 0 -12.769753 1.800000 2.960950 266 1 0 -12.861216 0.911140 2.319635 267 1 0 -12.861216 2.688860 2.319635 268 6 0 -8.072628 1.800000 5.699815 269 1 0 -7.469598 0.911188 5.463404 270 1 0 -7.469598 2.688812 5.463404 271 6 0 -13.834223 1.800000 4.044410 272 1 0 -13.738537 0.912743 4.677817 273 1 0 -14.831950 1.800000 3.592147 274 1 0 -13.738537 2.687257 4.677817 275 6 0 -8.490966 1.800000 7.160036 276 1 0 -7.605935 1.800000 7.805564 277 1 0 -9.089348 0.912713 7.388716 278 1 0 -9.089348 2.687287 7.388716 279 6 0 -12.750682 1.800000 -3.003822 280 1 0 -12.847363 2.688905 -2.363316 281 1 0 -12.847363 0.911095 -2.363316 282 6 0 -13.806503 1.800000 -4.095801 283 1 0 -13.705580 2.687236 -4.728395 284 1 0 -14.807851 1.800000 -3.651607 285 1 0 -13.705580 0.912764 -4.728395 286 6 0 -8.034623 1.800000 -5.710256 287 1 0 -7.433387 0.911216 -5.469795 288 1 0 -7.433387 2.688784 -5.469795 289 6 0 -8.443184 1.800000 -7.173110 290 1 0 -7.553521 1.800000 -7.812119 291 1 0 -9.039888 2.687362 -7.405960 292 1 0 -9.039888 0.912638 -7.405960 293 8 0 0.382612 1.800000 -6.301507 294 8 0 0.617388 1.800000 6.301507 295 6 0 -0.569673 1.800000 7.093780 296 1 0 -1.173594 0.911258 6.860877 297 1 0 -1.173594 2.688742 6.860877 298 6 0 -0.144744 1.800000 8.551979 299 1 0 0.454184 0.912436 8.778670 300 1 0 -1.026782 1.800000 9.201459 301 1 0 0.454184 2.687564 8.778670 302 6 0 1.569672 1.800000 -7.093780 303 1 0 2.173593 2.688742 -6.860877 304 1 0 2.173593 0.911258 -6.860877 305 6 0 1.144743 1.800000 -8.551979 306 1 0 2.026782 1.800000 -9.201459 307 1 0 0.545816 2.687564 -8.778670 308 1 0 0.545816 0.912436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 1.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745603 -1.799999 -2.140381 2 6 0 -1.968739 -1.799999 -2.835913 3 6 0 -1.963959 -1.799999 -4.238706 4 6 0 -0.752204 -1.799999 -4.941665 5 6 0 0.463197 -1.799999 -4.252764 6 6 0 0.467301 -1.799999 -2.840662 7 6 0 1.697273 -1.799999 -2.120620 8 1 0 -6.613054 -1.799999 -2.457635 9 6 0 -6.653539 -1.799999 -1.375914 10 6 0 -6.661912 -1.799999 1.382692 11 6 0 -7.896018 -1.799999 -0.713356 12 6 0 -5.430335 -1.799999 -0.708299 13 6 0 -5.434505 -1.799999 0.722555 14 6 0 -7.900342 -1.799999 0.712430 15 1 0 -6.628644 -1.799999 2.464721 16 6 0 -9.159118 -1.799999 -1.446231 17 6 0 -11.607986 -1.799999 -2.865938 18 6 0 -9.190692 -1.799999 -2.863997 19 6 0 -10.385074 -1.799999 -0.739702 20 6 0 -11.591520 -1.799999 -1.484508 21 6 0 -10.373406 -1.799999 -3.576081 22 1 0 -8.262045 -1.799999 -3.415872 23 1 0 -12.538173 -1.799999 -0.964070 24 6 0 -10.389636 -1.799999 0.722172 25 6 0 -10.397157 -1.799999 3.558416 26 6 0 -11.600961 -1.799999 1.458963 27 6 0 -9.168373 -1.799999 1.436867 28 6 0 -9.209628 -1.799999 2.854438 29 6 0 -11.626859 -1.799999 2.840232 30 1 0 -12.544022 -1.799999 0.932137 31 1 0 -8.284436 -1.799999 3.412182 32 6 0 -4.217140 -1.799999 -1.449183 33 6 0 -3.194360 -1.799999 -2.107839 34 6 0 -4.224159 -1.799999 1.467957 35 6 0 -3.197275 -1.799999 2.120620 36 6 0 -1.967304 -1.799999 2.840662 37 6 0 0.463956 -1.799999 4.238706 38 6 0 -1.963199 -1.799999 4.252764 39 6 0 -0.754399 -1.799999 2.140381 40 6 0 0.468737 -1.799999 2.835913 41 6 0 -0.747799 -1.799999 4.941665 42 1 0 -2.910228 -1.799999 4.777153 43 1 0 -0.757843 -1.799999 1.058210 44 1 0 1.393668 -1.799999 4.796620 45 1 0 -0.742160 -1.799999 -1.058210 46 1 0 -2.893670 -1.799999 -4.796620 47 1 0 1.410225 -1.799999 -4.777153 48 6 0 2.724156 -1.799999 -1.467957 49 6 0 1.694358 -1.799999 2.107839 50 6 0 2.717137 -1.799999 1.449183 51 6 0 3.934503 -1.799999 -0.722555 52 6 0 6.396015 -1.799999 0.713356 53 6 0 3.930333 -1.799999 0.708299 54 6 0 5.161910 -1.799999 -1.382692 55 6 0 6.400340 -1.799999 -0.712430 56 6 0 5.153537 -1.799999 1.375914 57 1 0 5.128642 -1.799999 -2.464721 58 1 0 5.113052 -1.799999 2.457635 59 6 0 7.668370 -1.799999 -1.436867 60 6 0 10.126857 -1.799999 -2.840232 61 6 0 8.889634 -1.799999 -0.722172 62 6 0 7.709626 -1.799999 -2.854438 63 6 0 8.897155 -1.799999 -3.558416 64 6 0 10.100959 -1.799999 -1.458963 65 1 0 6.784434 -1.799999 -3.412182 66 1 0 11.044020 -1.799999 -0.932137 67 6 0 7.659116 -1.799999 1.446231 68 6 0 10.107983 -1.799999 2.865938 69 6 0 7.690690 -1.799999 2.863997 70 6 0 8.885071 -1.799999 0.739702 71 6 0 10.091517 -1.799999 1.484508 72 6 0 8.873404 -1.799999 3.576081 73 1 0 6.762042 -1.799999 3.415872 74 1 0 11.038171 -1.799999 0.964070 75 8 0 11.249699 -1.799999 -3.608075 76 8 0 9.012475 -1.799999 -4.914495 77 6 0 7.822626 -1.799999 -5.699815 78 1 0 7.219596 -0.911187 -5.463404 79 1 0 7.219596 -2.688811 -5.463404 80 6 0 8.240964 -1.799999 -7.160036 81 1 0 8.839347 -2.687286 -7.388716 82 1 0 8.839347 -0.912712 -7.388716 83 1 0 7.355934 -1.799999 -7.805564 84 6 0 12.519752 -1.799999 -2.960950 85 1 0 12.611214 -2.688859 -2.319635 86 1 0 12.611214 -0.911139 -2.319635 87 6 0 13.584221 -1.799999 -4.044410 88 1 0 14.581948 -1.799999 -3.592147 89 1 0 13.488535 -0.912742 -4.677817 90 1 0 13.488535 -2.687256 -4.677817 91 8 0 8.980149 -1.799999 4.932243 92 8 0 11.225807 -1.799999 3.641150 93 6 0 7.784622 -1.799999 5.710256 94 1 0 7.183386 -2.688783 5.469795 95 1 0 7.183386 -0.911215 5.469795 96 6 0 12.500680 -1.799999 3.003822 97 1 0 12.597361 -0.911094 2.363316 98 1 0 12.597361 -2.688904 2.363316 99 6 0 13.556501 -1.799999 4.095801 100 1 0 14.557849 -1.799999 3.651607 101 1 0 13.455578 -2.687235 4.728395 102 1 0 13.455578 -0.912763 4.728395 103 6 0 8.193183 -1.799999 7.173110 104 1 0 8.789886 -2.687361 7.405960 105 1 0 7.303520 -1.799999 7.812119 106 1 0 8.789886 -0.912637 7.405960 107 8 0 -10.480151 -1.799999 -4.932243 108 8 0 -12.725809 -1.799999 -3.641150 109 8 0 -10.512477 -1.799999 4.914495 110 8 0 -12.749702 -1.799999 3.608074 111 6 0 -14.019754 -1.799999 2.960950 112 1 0 -14.111217 -2.688859 2.319635 113 1 0 -14.111217 -0.911139 2.319635 114 6 0 -9.322629 -1.799999 5.699815 115 1 0 -8.719599 -2.688811 5.463404 116 1 0 -8.719599 -0.911187 5.463404 117 6 0 -15.084224 -1.799999 4.044410 118 1 0 -14.988538 -2.687256 4.677817 119 1 0 -16.081951 -1.799999 3.592147 120 1 0 -14.988538 -0.912742 4.677817 121 6 0 -9.740967 -1.799999 7.160036 122 1 0 -8.855936 -1.799999 7.805564 123 1 0 -10.339349 -2.687286 7.388716 124 1 0 -10.339349 -0.912712 7.388716 125 6 0 -14.000683 -1.799999 -3.003822 126 1 0 -14.097364 -0.911094 -2.363316 127 1 0 -14.097364 -2.688904 -2.363316 128 6 0 -15.056504 -1.799999 -4.095801 129 1 0 -14.955581 -0.912763 -4.728395 130 1 0 -16.057852 -1.799999 -3.651607 131 1 0 -14.955581 -2.687235 -4.728395 132 6 0 -9.284624 -1.799999 -5.710256 133 1 0 -8.683388 -2.688783 -5.469795 134 1 0 -8.683388 -0.911215 -5.469795 135 6 0 -9.693185 -1.799999 -7.173110 136 1 0 -8.803522 -1.799999 -7.812119 137 1 0 -10.289889 -0.912637 -7.405960 138 1 0 -10.289889 -2.687361 -7.405960 139 8 0 -0.867389 -1.799999 -6.301507 140 8 0 -0.632613 -1.799999 6.301507 141 6 0 -1.819674 -1.799999 7.093780 142 1 0 -2.423595 -2.688741 6.860877 143 1 0 -2.423595 -0.911257 6.860877 144 6 0 -1.394745 -1.799999 8.551979 145 1 0 -0.795817 -2.687563 8.778670 146 1 0 -2.276783 -1.799999 9.201459 147 1 0 -0.795817 -0.912435 8.778670 148 6 0 0.319671 -1.799999 -7.093780 149 1 0 0.923592 -0.911257 -6.860877 150 1 0 0.923592 -2.688741 -6.860877 151 6 0 -0.105257 -1.799999 -8.551979 152 1 0 0.776781 -1.799999 -9.201459 153 1 0 -0.704185 -0.912435 -8.778670 154 1 0 -0.704185 -2.687563 -8.778670 155 6 0 0.754399 1.799999 -2.140381 156 6 0 -0.468737 1.799999 -2.835913 157 6 0 -0.463956 1.799999 -4.238706 158 6 0 0.747799 1.799999 -4.941665 159 6 0 1.963199 1.799999 -4.252764 160 6 0 1.967304 1.799999 -2.840662 161 6 0 3.197275 1.799999 -2.120620 162 1 0 -5.113052 1.799999 -2.457635 163 6 0 -5.153537 1.799999 -1.375914 164 6 0 -5.161910 1.799999 1.382692 165 6 0 -6.396015 1.799999 -0.713356 166 6 0 -3.930333 1.799999 -0.708299 167 6 0 -3.934503 1.799999 0.722555 168 6 0 -6.400340 1.799999 0.712430 169 1 0 -5.128642 1.799999 2.464721 170 6 0 -7.659116 1.799999 -1.446231 171 6 0 -10.107983 1.799999 -2.865938 172 6 0 -7.690690 1.799999 -2.863997 173 6 0 -8.885071 1.799999 -0.739702 174 6 0 -10.091517 1.799999 -1.484508 175 6 0 -8.873404 1.799999 -3.576081 176 1 0 -6.762042 1.799999 -3.415872 177 1 0 -11.038171 1.799999 -0.964070 178 6 0 -8.889634 1.799999 0.722172 179 6 0 -8.897155 1.799999 3.558416 180 6 0 -10.100959 1.799999 1.458963 181 6 0 -7.668370 1.799999 1.436867 182 6 0 -7.709626 1.799999 2.854438 183 6 0 -10.126857 1.799999 2.840232 184 1 0 -11.044020 1.799999 0.932137 185 1 0 -6.784434 1.799999 3.412182 186 6 0 -2.717137 1.799999 -1.449183 187 6 0 -1.694358 1.799999 -2.107839 188 6 0 -2.724156 1.799999 1.467957 189 6 0 -1.697273 1.799999 2.120620 190 6 0 -0.467301 1.799999 2.840662 191 6 0 1.963959 1.799999 4.238706 192 6 0 -0.463197 1.799999 4.252764 193 6 0 0.745603 1.799999 2.140381 194 6 0 1.968739 1.799999 2.835913 195 6 0 0.752204 1.799999 4.941665 196 1 0 -1.410225 1.799999 4.777153 197 1 0 0.742160 1.799999 1.058210 198 1 0 2.893670 1.799999 4.796620 199 1 0 0.757843 1.799999 -1.058210 200 1 0 -1.393668 1.799999 -4.796620 201 1 0 2.910228 1.799999 -4.777153 202 6 0 4.224159 1.799999 -1.467957 203 6 0 3.194360 1.799999 2.107839 204 6 0 4.217140 1.799999 1.449183 205 6 0 5.434505 1.799999 -0.722555 206 6 0 7.896018 1.799999 0.713356 207 6 0 5.430335 1.799999 0.708299 208 6 0 6.661912 1.799999 -1.382692 209 6 0 7.900342 1.799999 -0.712430 210 6 0 6.653539 1.799999 1.375914 211 1 0 6.628644 1.799999 -2.464721 212 1 0 6.613054 1.799999 2.457635 213 6 0 9.168373 1.799999 -1.436867 214 6 0 11.626859 1.799999 -2.840232 215 6 0 10.389636 1.799999 -0.722172 216 6 0 9.209628 1.799999 -2.854438 217 6 0 10.397157 1.799999 -3.558416 218 6 0 11.600961 1.799999 -1.458963 219 1 0 8.284436 1.799999 -3.412182 220 1 0 12.544022 1.799999 -0.932137 221 6 0 9.159118 1.799999 1.446231 222 6 0 11.607986 1.799999 2.865938 223 6 0 9.190692 1.799999 2.863997 224 6 0 10.385074 1.799999 0.739702 225 6 0 11.591520 1.799999 1.484508 226 6 0 10.373406 1.799999 3.576081 227 1 0 8.262045 1.799999 3.415872 228 1 0 12.538173 1.799999 0.964070 229 8 0 12.749702 1.799999 -3.608074 230 8 0 10.512477 1.799999 -4.914495 231 6 0 9.322629 1.799999 -5.699815 232 1 0 8.719599 2.688811 -5.463404 233 1 0 8.719599 0.911187 -5.463404 234 6 0 9.740967 1.799999 -7.160036 235 1 0 10.339349 0.912712 -7.388716 236 1 0 10.339349 2.687286 -7.388716 237 1 0 8.855936 1.799999 -7.805564 238 6 0 14.019754 1.799999 -2.960950 239 1 0 14.111217 0.911139 -2.319635 240 1 0 14.111217 2.688859 -2.319635 241 6 0 15.084224 1.799999 -4.044410 242 1 0 16.081951 1.799999 -3.592147 243 1 0 14.988538 2.687256 -4.677817 244 1 0 14.988538 0.912742 -4.677817 245 8 0 10.480151 1.799999 4.932243 246 8 0 12.725809 1.799999 3.641150 247 6 0 9.284624 1.799999 5.710256 248 1 0 8.683388 0.911215 5.469795 249 1 0 8.683388 2.688783 5.469795 250 6 0 14.000683 1.799999 3.003822 251 1 0 14.097364 2.688904 2.363316 252 1 0 14.097364 0.911094 2.363316 253 6 0 15.056504 1.799999 4.095801 254 1 0 16.057852 1.799999 3.651607 255 1 0 14.955581 0.912763 4.728395 256 1 0 14.955581 2.687235 4.728395 257 6 0 9.693185 1.799999 7.173110 258 1 0 10.289889 0.912637 7.405960 259 1 0 8.803522 1.799999 7.812119 260 1 0 10.289889 2.687361 7.405960 261 8 0 -8.980149 1.799999 -4.932243 262 8 0 -11.225807 1.799999 -3.641150 263 8 0 -9.012475 1.799999 4.914495 264 8 0 -11.249699 1.799999 3.608075 265 6 0 -12.519752 1.799999 2.960950 266 1 0 -12.611214 0.911139 2.319635 267 1 0 -12.611214 2.688859 2.319635 268 6 0 -7.822626 1.799999 5.699815 269 1 0 -7.219596 0.911187 5.463404 270 1 0 -7.219596 2.688811 5.463404 271 6 0 -13.584221 1.799999 4.044410 272 1 0 -13.488535 0.912742 4.677817 273 1 0 -14.581948 1.799999 3.592147 274 1 0 -13.488535 2.687256 4.677817 275 6 0 -8.240964 1.799999 7.160036 276 1 0 -7.355934 1.799999 7.805564 277 1 0 -8.839347 0.912712 7.388716 278 1 0 -8.839347 2.687286 7.388716 279 6 0 -12.500680 1.799999 -3.003822 280 1 0 -12.597361 2.688904 -2.363316 281 1 0 -12.597361 0.911094 -2.363316 282 6 0 -13.556501 1.799999 -4.095801 283 1 0 -13.455578 2.687235 -4.728395 284 1 0 -14.557849 1.799999 -3.651607 285 1 0 -13.455578 0.912763 -4.728395 286 6 0 -7.784622 1.799999 -5.710256 287 1 0 -7.183386 0.911215 -5.469795 288 1 0 -7.183386 2.688783 -5.469795 289 6 0 -8.193183 1.799999 -7.173110 290 1 0 -7.303520 1.799999 -7.812119 291 1 0 -8.789886 2.687361 -7.405960 292 1 0 -8.789886 0.912637 -7.405960 293 8 0 0.632613 1.799999 -6.301507 294 8 0 0.867389 1.799999 6.301507 295 6 0 -0.319671 1.799999 7.093780 296 1 0 -0.923592 0.911257 6.860877 297 1 0 -0.923592 2.688741 6.860877 298 6 0 0.105257 1.799999 8.551979 299 1 0 0.704185 0.912435 8.778670 300 1 0 -0.776781 1.799999 9.201459 301 1 0 0.704185 2.687563 8.778670 302 6 0 1.819674 1.799999 -7.093780 303 1 0 2.423595 2.688741 -6.860877 304 1 0 2.423595 0.911257 -6.860877 305 6 0 1.394745 1.799999 -8.551979 306 1 0 2.276783 1.799999 -9.201459 307 1 0 0.795817 2.687563 -8.778670 308 1 0 0.795817 0.912435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 2.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995602 -1.800000 -2.140381 2 6 0 -2.218738 -1.800000 -2.835913 3 6 0 -2.213957 -1.800000 -4.238706 4 6 0 -1.002202 -1.800000 -4.941665 5 6 0 0.213198 -1.800000 -4.252764 6 6 0 0.217302 -1.800000 -2.840662 7 6 0 1.447274 -1.800000 -2.120620 8 1 0 -6.863053 -1.800000 -2.457635 9 6 0 -6.903538 -1.800000 -1.375914 10 6 0 -6.911911 -1.800000 1.382692 11 6 0 -8.146016 -1.800000 -0.713356 12 6 0 -5.680334 -1.800000 -0.708299 13 6 0 -5.684504 -1.800000 0.722555 14 6 0 -8.150341 -1.800000 0.712430 15 1 0 -6.878643 -1.800000 2.464721 16 6 0 -9.409117 -1.800000 -1.446231 17 6 0 -11.857985 -1.800000 -2.865938 18 6 0 -9.440691 -1.800000 -2.863997 19 6 0 -10.635073 -1.800000 -0.739702 20 6 0 -11.841519 -1.800000 -1.484508 21 6 0 -10.623405 -1.800000 -3.576081 22 1 0 -8.512044 -1.800000 -3.415872 23 1 0 -12.788172 -1.800000 -0.964070 24 6 0 -10.639635 -1.800000 0.722172 25 6 0 -10.647156 -1.800000 3.558416 26 6 0 -11.850960 -1.800000 1.458963 27 6 0 -9.418371 -1.800000 1.436867 28 6 0 -9.459627 -1.800000 2.854438 29 6 0 -11.876858 -1.800000 2.840232 30 1 0 -12.794021 -1.800000 0.932137 31 1 0 -8.534435 -1.800000 3.412182 32 6 0 -4.467138 -1.800000 -1.449183 33 6 0 -3.444359 -1.800000 -2.107839 34 6 0 -4.474157 -1.800000 1.467957 35 6 0 -3.447274 -1.800000 2.120620 36 6 0 -2.217302 -1.800000 2.840662 37 6 0 0.213957 -1.800000 4.238706 38 6 0 -2.213198 -1.800000 4.252764 39 6 0 -1.004398 -1.800000 2.140381 40 6 0 0.218738 -1.800000 2.835913 41 6 0 -0.997798 -1.800000 4.941665 42 1 0 -3.160227 -1.800000 4.777153 43 1 0 -1.007841 -1.800000 1.058210 44 1 0 1.143669 -1.800000 4.796620 45 1 0 -0.992159 -1.800000 -1.058210 46 1 0 -3.143669 -1.800000 -4.796620 47 1 0 1.160227 -1.800000 -4.777153 48 6 0 2.474157 -1.800000 -1.467957 49 6 0 1.444359 -1.800000 2.107839 50 6 0 2.467138 -1.800000 1.449183 51 6 0 3.684504 -1.800000 -0.722555 52 6 0 6.146016 -1.800000 0.713356 53 6 0 3.680334 -1.800000 0.708299 54 6 0 4.911911 -1.800000 -1.382692 55 6 0 6.150341 -1.800000 -0.712430 56 6 0 4.903538 -1.800000 1.375914 57 1 0 4.878643 -1.800000 -2.464721 58 1 0 4.863053 -1.800000 2.457635 59 6 0 7.418371 -1.800000 -1.436867 60 6 0 9.876858 -1.800000 -2.840232 61 6 0 8.639635 -1.800000 -0.722172 62 6 0 7.459627 -1.800000 -2.854438 63 6 0 8.647156 -1.800000 -3.558416 64 6 0 9.850960 -1.800000 -1.458963 65 1 0 6.534435 -1.800000 -3.412182 66 1 0 10.794021 -1.800000 -0.932137 67 6 0 7.409117 -1.800000 1.446231 68 6 0 9.857985 -1.800000 2.865938 69 6 0 7.440691 -1.800000 2.863997 70 6 0 8.635073 -1.800000 0.739702 71 6 0 9.841519 -1.800000 1.484508 72 6 0 8.623405 -1.800000 3.576081 73 1 0 6.512044 -1.800000 3.415872 74 1 0 10.788172 -1.800000 0.964070 75 8 0 10.999701 -1.800000 -3.608075 76 8 0 8.762476 -1.800000 -4.914495 77 6 0 7.572627 -1.800000 -5.699815 78 1 0 6.969598 -0.911188 -5.463404 79 1 0 6.969598 -2.688812 -5.463404 80 6 0 7.990965 -1.800000 -7.160036 81 1 0 8.589348 -2.687287 -7.388716 82 1 0 8.589348 -0.912713 -7.388716 83 1 0 7.105935 -1.800000 -7.805564 84 6 0 12.269753 -1.800000 -2.960950 85 1 0 12.361216 -2.688860 -2.319635 86 1 0 12.361216 -0.911140 -2.319635 87 6 0 13.334223 -1.800000 -4.044410 88 1 0 14.331950 -1.800000 -3.592147 89 1 0 13.238537 -0.912743 -4.677817 90 1 0 13.238537 -2.687257 -4.677817 91 8 0 8.730150 -1.800000 4.932243 92 8 0 10.975808 -1.800000 3.641150 93 6 0 7.534623 -1.800000 5.710256 94 1 0 6.933387 -2.688784 5.469795 95 1 0 6.933387 -0.911216 5.469795 96 6 0 12.250681 -1.800000 3.003822 97 1 0 12.347362 -0.911095 2.363316 98 1 0 12.347362 -2.688905 2.363316 99 6 0 13.306502 -1.800000 4.095801 100 1 0 14.307851 -1.800000 3.651607 101 1 0 13.205579 -2.687236 4.728395 102 1 0 13.205579 -0.912764 4.728395 103 6 0 7.943184 -1.800000 7.173110 104 1 0 8.539888 -2.687362 7.405960 105 1 0 7.053521 -1.800000 7.812119 106 1 0 8.539888 -0.912638 7.405960 107 8 0 -10.730150 -1.800000 -4.932243 108 8 0 -12.975808 -1.800000 -3.641150 109 8 0 -10.762476 -1.800000 4.914495 110 8 0 -12.999701 -1.800000 3.608074 111 6 0 -14.269753 -1.800000 2.960950 112 1 0 -14.361216 -2.688860 2.319635 113 1 0 -14.361216 -0.911140 2.319635 114 6 0 -9.572627 -1.800000 5.699815 115 1 0 -8.969598 -2.688812 5.463404 116 1 0 -8.969598 -0.911188 5.463404 117 6 0 -15.334223 -1.800000 4.044410 118 1 0 -15.238537 -2.687257 4.677817 119 1 0 -16.331950 -1.800000 3.592147 120 1 0 -15.238537 -0.912743 4.677817 121 6 0 -9.990965 -1.800000 7.160036 122 1 0 -9.105935 -1.800000 7.805564 123 1 0 -10.589348 -2.687287 7.388716 124 1 0 -10.589348 -0.912713 7.388716 125 6 0 -14.250681 -1.800000 -3.003822 126 1 0 -14.347362 -0.911095 -2.363316 127 1 0 -14.347362 -2.688905 -2.363316 128 6 0 -15.306502 -1.800000 -4.095801 129 1 0 -15.205579 -0.912764 -4.728395 130 1 0 -16.307851 -1.800000 -3.651607 131 1 0 -15.205579 -2.687236 -4.728395 132 6 0 -9.534623 -1.800000 -5.710256 133 1 0 -8.933387 -2.688784 -5.469795 134 1 0 -8.933387 -0.911216 -5.469795 135 6 0 -9.943184 -1.800000 -7.173110 136 1 0 -9.053521 -1.800000 -7.812119 137 1 0 -10.539888 -0.912638 -7.405960 138 1 0 -10.539888 -2.687362 -7.405960 139 8 0 -1.117388 -1.800000 -6.301507 140 8 0 -0.882612 -1.800000 6.301507 141 6 0 -2.069672 -1.800000 7.093780 142 1 0 -2.673593 -2.688742 6.860877 143 1 0 -2.673593 -0.911258 6.860877 144 6 0 -1.644744 -1.800000 8.551979 145 1 0 -1.045816 -2.687564 8.778670 146 1 0 -2.526782 -1.800000 9.201459 147 1 0 -1.045816 -0.912436 8.778670 148 6 0 0.069672 -1.800000 -7.093780 149 1 0 0.673593 -0.911258 -6.860877 150 1 0 0.673593 -2.688742 -6.860877 151 6 0 -0.355256 -1.800000 -8.551979 152 1 0 0.526782 -1.800000 -9.201459 153 1 0 -0.954184 -0.912436 -8.778670 154 1 0 -0.954184 -2.687564 -8.778670 155 6 0 1.004398 1.800000 -2.140381 156 6 0 -0.218738 1.800000 -2.835913 157 6 0 -0.213957 1.800000 -4.238706 158 6 0 0.997798 1.800000 -4.941665 159 6 0 2.213198 1.800000 -4.252764 160 6 0 2.217302 1.800000 -2.840662 161 6 0 3.447274 1.800000 -2.120620 162 1 0 -4.863053 1.800000 -2.457635 163 6 0 -4.903538 1.800000 -1.375914 164 6 0 -4.911911 1.800000 1.382692 165 6 0 -6.146016 1.800000 -0.713356 166 6 0 -3.680334 1.800000 -0.708299 167 6 0 -3.684504 1.800000 0.722555 168 6 0 -6.150341 1.800000 0.712430 169 1 0 -4.878643 1.800000 2.464721 170 6 0 -7.409117 1.800000 -1.446231 171 6 0 -9.857985 1.800000 -2.865938 172 6 0 -7.440691 1.800000 -2.863997 173 6 0 -8.635073 1.800000 -0.739702 174 6 0 -9.841519 1.800000 -1.484508 175 6 0 -8.623405 1.800000 -3.576081 176 1 0 -6.512044 1.800000 -3.415872 177 1 0 -10.788172 1.800000 -0.964070 178 6 0 -8.639635 1.800000 0.722172 179 6 0 -8.647156 1.800000 3.558416 180 6 0 -9.850960 1.800000 1.458963 181 6 0 -7.418371 1.800000 1.436867 182 6 0 -7.459627 1.800000 2.854438 183 6 0 -9.876858 1.800000 2.840232 184 1 0 -10.794021 1.800000 0.932137 185 1 0 -6.534435 1.800000 3.412182 186 6 0 -2.467138 1.800000 -1.449183 187 6 0 -1.444359 1.800000 -2.107839 188 6 0 -2.474157 1.800000 1.467957 189 6 0 -1.447274 1.800000 2.120620 190 6 0 -0.217302 1.800000 2.840662 191 6 0 2.213957 1.800000 4.238706 192 6 0 -0.213198 1.800000 4.252764 193 6 0 0.995602 1.800000 2.140381 194 6 0 2.218738 1.800000 2.835913 195 6 0 1.002202 1.800000 4.941665 196 1 0 -1.160227 1.800000 4.777153 197 1 0 0.992159 1.800000 1.058210 198 1 0 3.143669 1.800000 4.796620 199 1 0 1.007841 1.800000 -1.058210 200 1 0 -1.143669 1.800000 -4.796620 201 1 0 3.160227 1.800000 -4.777153 202 6 0 4.474157 1.800000 -1.467957 203 6 0 3.444359 1.800000 2.107839 204 6 0 4.467138 1.800000 1.449183 205 6 0 5.684504 1.800000 -0.722555 206 6 0 8.146016 1.800000 0.713356 207 6 0 5.680334 1.800000 0.708299 208 6 0 6.911911 1.800000 -1.382692 209 6 0 8.150341 1.800000 -0.712430 210 6 0 6.903538 1.800000 1.375914 211 1 0 6.878643 1.800000 -2.464721 212 1 0 6.863053 1.800000 2.457635 213 6 0 9.418371 1.800000 -1.436867 214 6 0 11.876858 1.800000 -2.840232 215 6 0 10.639635 1.800000 -0.722172 216 6 0 9.459627 1.800000 -2.854438 217 6 0 10.647156 1.800000 -3.558416 218 6 0 11.850960 1.800000 -1.458963 219 1 0 8.534435 1.800000 -3.412182 220 1 0 12.794021 1.800000 -0.932137 221 6 0 9.409117 1.800000 1.446231 222 6 0 11.857985 1.800000 2.865938 223 6 0 9.440691 1.800000 2.863997 224 6 0 10.635073 1.800000 0.739702 225 6 0 11.841519 1.800000 1.484508 226 6 0 10.623405 1.800000 3.576081 227 1 0 8.512044 1.800000 3.415872 228 1 0 12.788172 1.800000 0.964070 229 8 0 12.999701 1.800000 -3.608074 230 8 0 10.762476 1.800000 -4.914495 231 6 0 9.572627 1.800000 -5.699815 232 1 0 8.969598 2.688812 -5.463404 233 1 0 8.969598 0.911188 -5.463404 234 6 0 9.990965 1.800000 -7.160036 235 1 0 10.589348 0.912713 -7.388716 236 1 0 10.589348 2.687287 -7.388716 237 1 0 9.105935 1.800000 -7.805564 238 6 0 14.269753 1.800000 -2.960950 239 1 0 14.361216 0.911140 -2.319635 240 1 0 14.361216 2.688860 -2.319635 241 6 0 15.334223 1.800000 -4.044410 242 1 0 16.331950 1.800000 -3.592147 243 1 0 15.238537 2.687257 -4.677817 244 1 0 15.238537 0.912743 -4.677817 245 8 0 10.730150 1.800000 4.932243 246 8 0 12.975808 1.800000 3.641150 247 6 0 9.534623 1.800000 5.710256 248 1 0 8.933387 0.911216 5.469795 249 1 0 8.933387 2.688784 5.469795 250 6 0 14.250681 1.800000 3.003822 251 1 0 14.347362 2.688905 2.363316 252 1 0 14.347362 0.911095 2.363316 253 6 0 15.306502 1.800000 4.095801 254 1 0 16.307851 1.800000 3.651607 255 1 0 15.205579 0.912764 4.728395 256 1 0 15.205579 2.687236 4.728395 257 6 0 9.943184 1.800000 7.173110 258 1 0 10.539888 0.912638 7.405960 259 1 0 9.053521 1.800000 7.812119 260 1 0 10.539888 2.687362 7.405960 261 8 0 -8.730150 1.800000 -4.932243 262 8 0 -10.975808 1.800000 -3.641150 263 8 0 -8.762476 1.800000 4.914495 264 8 0 -10.999701 1.800000 3.608075 265 6 0 -12.269753 1.800000 2.960950 266 1 0 -12.361216 0.911140 2.319635 267 1 0 -12.361216 2.688860 2.319635 268 6 0 -7.572627 1.800000 5.699815 269 1 0 -6.969598 0.911188 5.463404 270 1 0 -6.969598 2.688812 5.463404 271 6 0 -13.334223 1.800000 4.044410 272 1 0 -13.238537 0.912743 4.677817 273 1 0 -14.331950 1.800000 3.592147 274 1 0 -13.238537 2.687257 4.677817 275 6 0 -7.990965 1.800000 7.160036 276 1 0 -7.105935 1.800000 7.805564 277 1 0 -8.589348 0.912713 7.388716 278 1 0 -8.589348 2.687287 7.388716 279 6 0 -12.250681 1.800000 -3.003822 280 1 0 -12.347362 2.688905 -2.363316 281 1 0 -12.347362 0.911095 -2.363316 282 6 0 -13.306502 1.800000 -4.095801 283 1 0 -13.205579 2.687236 -4.728395 284 1 0 -14.307851 1.800000 -3.651607 285 1 0 -13.205579 0.912764 -4.728395 286 6 0 -7.534623 1.800000 -5.710256 287 1 0 -6.933387 0.911216 -5.469795 288 1 0 -6.933387 2.688784 -5.469795 289 6 0 -7.943184 1.800000 -7.173110 290 1 0 -7.053521 1.800000 -7.812119 291 1 0 -8.539888 2.687362 -7.405960 292 1 0 -8.539888 0.912638 -7.405960 293 8 0 0.882612 1.800000 -6.301507 294 8 0 1.117388 1.800000 6.301507 295 6 0 -0.069672 1.800000 7.093780 296 1 0 -0.673593 0.911258 6.860877 297 1 0 -0.673593 2.688742 6.860877 298 6 0 0.355256 1.800000 8.551979 299 1 0 0.954184 0.912436 8.778670 300 1 0 -0.526782 1.800000 9.201459 301 1 0 0.954184 2.687564 8.778670 302 6 0 2.069672 1.800000 -7.093780 303 1 0 2.673593 2.688742 -6.860877 304 1 0 2.673593 0.911258 -6.860877 305 6 0 1.644744 1.800000 -8.551979 306 1 0 2.526782 1.800000 -9.201459 307 1 0 1.045816 2.687564 -8.778670 308 1 0 1.045816 0.912436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 2.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245601 -1.800000 -2.140381 2 6 0 -2.468737 -1.800000 -2.835913 3 6 0 -2.463957 -1.800000 -4.238706 4 6 0 -1.252201 -1.800000 -4.941665 5 6 0 -0.036801 -1.800000 -4.252764 6 6 0 -0.032697 -1.800000 -2.840662 7 6 0 1.197275 -1.800000 -2.120620 8 1 0 -7.113052 -1.800000 -2.457635 9 6 0 -7.153537 -1.800000 -1.375914 10 6 0 -7.161910 -1.800000 1.382692 11 6 0 -8.396015 -1.800000 -0.713356 12 6 0 -5.930333 -1.800000 -0.708299 13 6 0 -5.934503 -1.800000 0.722555 14 6 0 -8.400340 -1.800000 0.712430 15 1 0 -7.128642 -1.800000 2.464721 16 6 0 -9.659116 -1.800000 -1.446231 17 6 0 -12.107984 -1.800000 -2.865938 18 6 0 -9.690690 -1.800000 -2.863997 19 6 0 -10.885072 -1.800000 -0.739702 20 6 0 -12.091518 -1.800000 -1.484508 21 6 0 -10.873404 -1.800000 -3.576081 22 1 0 -8.762043 -1.800000 -3.415872 23 1 0 -13.038171 -1.800000 -0.964070 24 6 0 -10.889634 -1.800000 0.722172 25 6 0 -10.897155 -1.800000 3.558416 26 6 0 -12.100959 -1.800000 1.458963 27 6 0 -9.668370 -1.800000 1.436867 28 6 0 -9.709626 -1.800000 2.854438 29 6 0 -12.126857 -1.800000 2.840232 30 1 0 -13.044020 -1.800000 0.932137 31 1 0 -8.784434 -1.800000 3.412182 32 6 0 -4.717137 -1.800000 -1.449183 33 6 0 -3.694358 -1.800000 -2.107839 34 6 0 -4.724156 -1.800000 1.467957 35 6 0 -3.697273 -1.800000 2.120620 36 6 0 -2.467301 -1.800000 2.840662 37 6 0 -0.036042 -1.800000 4.238706 38 6 0 -2.463197 -1.800000 4.252764 39 6 0 -1.254397 -1.800000 2.140381 40 6 0 -0.031261 -1.800000 2.835913 41 6 0 -1.247797 -1.800000 4.941665 42 1 0 -3.410226 -1.800000 4.777153 43 1 0 -1.257840 -1.800000 1.058210 44 1 0 0.893670 -1.800000 4.796620 45 1 0 -1.242158 -1.800000 -1.058210 46 1 0 -3.393668 -1.800000 -4.796620 47 1 0 0.910228 -1.800000 -4.777153 48 6 0 2.224158 -1.800000 -1.467957 49 6 0 1.194360 -1.800000 2.107839 50 6 0 2.217139 -1.800000 1.449183 51 6 0 3.434505 -1.800000 -0.722555 52 6 0 5.896017 -1.800000 0.713356 53 6 0 3.430335 -1.800000 0.708299 54 6 0 4.661912 -1.800000 -1.382692 55 6 0 5.900342 -1.800000 -0.712430 56 6 0 4.653539 -1.800000 1.375914 57 1 0 4.628644 -1.800000 -2.464721 58 1 0 4.613054 -1.800000 2.457635 59 6 0 7.168372 -1.800000 -1.436867 60 6 0 9.626859 -1.800000 -2.840232 61 6 0 8.389636 -1.800000 -0.722172 62 6 0 7.209628 -1.800000 -2.854438 63 6 0 8.397157 -1.800000 -3.558416 64 6 0 9.600961 -1.800000 -1.458963 65 1 0 6.284436 -1.800000 -3.412182 66 1 0 10.544022 -1.800000 -0.932137 67 6 0 7.159118 -1.800000 1.446231 68 6 0 9.607986 -1.800000 2.865938 69 6 0 7.190692 -1.800000 2.863997 70 6 0 8.385074 -1.800000 0.739702 71 6 0 9.591519 -1.800000 1.484508 72 6 0 8.373406 -1.800000 3.576081 73 1 0 6.262044 -1.800000 3.415872 74 1 0 10.538173 -1.800000 0.964070 75 8 0 10.749701 -1.800000 -3.608075 76 8 0 8.512477 -1.800000 -4.914495 77 6 0 7.322628 -1.800000 -5.699815 78 1 0 6.719598 -0.911188 -5.463404 79 1 0 6.719598 -2.688812 -5.463404 80 6 0 7.740966 -1.800000 -7.160036 81 1 0 8.339349 -2.687287 -7.388716 82 1 0 8.339349 -0.912713 -7.388716 83 1 0 6.855936 -1.800000 -7.805564 84 6 0 12.019754 -1.800000 -2.960950 85 1 0 12.111216 -2.688860 -2.319635 86 1 0 12.111216 -0.911140 -2.319635 87 6 0 13.084224 -1.800000 -4.044410 88 1 0 14.081951 -1.800000 -3.592147 89 1 0 12.988537 -0.912743 -4.677817 90 1 0 12.988537 -2.687257 -4.677817 91 8 0 8.480151 -1.800000 4.932243 92 8 0 10.725809 -1.800000 3.641150 93 6 0 7.284624 -1.800000 5.710256 94 1 0 6.683388 -2.688784 5.469795 95 1 0 6.683388 -0.911216 5.469795 96 6 0 12.000682 -1.800000 3.003822 97 1 0 12.097363 -0.911095 2.363316 98 1 0 12.097363 -2.688905 2.363316 99 6 0 13.056503 -1.800000 4.095801 100 1 0 14.057851 -1.800000 3.651607 101 1 0 12.955580 -2.687236 4.728395 102 1 0 12.955580 -0.912764 4.728395 103 6 0 7.693185 -1.800000 7.173110 104 1 0 8.289889 -2.687362 7.405960 105 1 0 6.803522 -1.800000 7.812119 106 1 0 8.289889 -0.912638 7.405960 107 8 0 -10.980149 -1.800000 -4.932243 108 8 0 -13.225807 -1.800000 -3.641150 109 8 0 -11.012475 -1.800000 4.914495 110 8 0 -13.249700 -1.800000 3.608074 111 6 0 -14.519752 -1.800000 2.960950 112 1 0 -14.611215 -2.688860 2.319635 113 1 0 -14.611215 -0.911140 2.319635 114 6 0 -9.822627 -1.800000 5.699815 115 1 0 -9.219597 -2.688812 5.463404 116 1 0 -9.219597 -0.911188 5.463404 117 6 0 -15.584222 -1.800000 4.044410 118 1 0 -15.488536 -2.687257 4.677817 119 1 0 -16.581949 -1.800000 3.592147 120 1 0 -15.488536 -0.912743 4.677817 121 6 0 -10.240965 -1.800000 7.160036 122 1 0 -9.355934 -1.800000 7.805564 123 1 0 -10.839347 -2.687287 7.388716 124 1 0 -10.839347 -0.912713 7.388716 125 6 0 -14.500680 -1.800000 -3.003822 126 1 0 -14.597361 -0.911095 -2.363316 127 1 0 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-7.812119 291 1 0 -8.289889 2.687362 -7.405960 292 1 0 -8.289889 0.912638 -7.405960 293 8 0 1.132611 1.800000 -6.301507 294 8 0 1.367387 1.800000 6.301507 295 6 0 0.180327 1.800000 7.093780 296 1 0 -0.423594 0.911258 6.860877 297 1 0 -0.423594 2.688742 6.860877 298 6 0 0.605255 1.800000 8.551979 299 1 0 1.204183 0.912436 8.778670 300 1 0 -0.276783 1.800000 9.201459 301 1 0 1.204183 2.687564 8.778670 302 6 0 2.319671 1.800000 -7.093780 303 1 0 2.923592 2.688742 -6.860877 304 1 0 2.923592 0.911258 -6.860877 305 6 0 1.894743 1.800000 -8.551979 306 1 0 2.776781 1.800000 -9.201459 307 1 0 1.295815 2.687564 -8.778670 308 1 0 1.295815 0.912436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495603 -1.799999 -2.140381 2 6 0 -2.718739 -1.799999 -2.835913 3 6 0 -2.713959 -1.799999 -4.238706 4 6 0 -1.502204 -1.799999 -4.941665 5 6 0 -0.286803 -1.799999 -4.252764 6 6 0 -0.282699 -1.799999 -2.840662 7 6 0 0.947273 -1.799999 -2.120620 8 1 0 -7.363054 -1.799999 -2.457635 9 6 0 -7.403539 -1.799999 -1.375914 10 6 0 -7.411912 -1.799999 1.382692 11 6 0 -8.646018 -1.799999 -0.713356 12 6 0 -6.180335 -1.799999 -0.708299 13 6 0 -6.184505 -1.799999 0.722555 14 6 0 -8.650342 -1.799999 0.712430 15 1 0 -7.378644 -1.799999 2.464721 16 6 0 -9.909118 -1.799999 -1.446231 17 6 0 -12.357986 -1.799999 -2.865938 18 6 0 -9.940692 -1.799999 -2.863997 19 6 0 -11.135074 -1.799999 -0.739702 20 6 0 -12.341520 -1.799999 -1.484508 21 6 0 -11.123406 -1.799999 -3.576081 22 1 0 -9.012045 -1.799999 -3.415872 23 1 0 -13.288173 -1.799999 -0.964070 24 6 0 -11.139636 -1.799999 0.722172 25 6 0 -11.147157 -1.799999 3.558416 26 6 0 -12.350961 -1.799999 1.458963 27 6 0 -9.918373 -1.799999 1.436867 28 6 0 -9.959628 -1.799999 2.854438 29 6 0 -12.376859 -1.799999 2.840232 30 1 0 -13.294022 -1.799999 0.932137 31 1 0 -9.034436 -1.799999 3.412182 32 6 0 -4.967140 -1.799999 -1.449183 33 6 0 -3.944360 -1.799999 -2.107839 34 6 0 -4.974159 -1.799999 1.467957 35 6 0 -3.947275 -1.799999 2.120620 36 6 0 -2.717304 -1.799999 2.840662 37 6 0 -0.286044 -1.799999 4.238706 38 6 0 -2.713199 -1.799999 4.252764 39 6 0 -1.504399 -1.799999 2.140381 40 6 0 -0.281263 -1.799999 2.835913 41 6 0 -1.497799 -1.799999 4.941665 42 1 0 -3.660228 -1.799999 4.777153 43 1 0 -1.507843 -1.799999 1.058210 44 1 0 0.643668 -1.799999 4.796620 45 1 0 -1.492160 -1.799999 -1.058210 46 1 0 -3.643670 -1.799999 -4.796620 47 1 0 0.660225 -1.799999 -4.777153 48 6 0 1.974156 -1.799999 -1.467957 49 6 0 0.944358 -1.799999 2.107839 50 6 0 1.967137 -1.799999 1.449183 51 6 0 3.184503 -1.799999 -0.722555 52 6 0 5.646015 -1.799999 0.713356 53 6 0 3.180333 -1.799999 0.708299 54 6 0 4.411910 -1.799999 -1.382692 55 6 0 5.650340 -1.799999 -0.712430 56 6 0 4.403537 -1.799999 1.375914 57 1 0 4.378642 -1.799999 -2.464721 58 1 0 4.363052 -1.799999 2.457635 59 6 0 6.918370 -1.799999 -1.436867 60 6 0 9.376857 -1.799999 -2.840232 61 6 0 8.139634 -1.799999 -0.722172 62 6 0 6.959626 -1.799999 -2.854438 63 6 0 8.147155 -1.799999 -3.558416 64 6 0 9.350959 -1.799999 -1.458963 65 1 0 6.034434 -1.799999 -3.412182 66 1 0 10.294020 -1.799999 -0.932137 67 6 0 6.909116 -1.799999 1.446231 68 6 0 9.357983 -1.799999 2.865938 69 6 0 6.940690 -1.799999 2.863997 70 6 0 8.135071 -1.799999 0.739702 71 6 0 9.341517 -1.799999 1.484508 72 6 0 8.123404 -1.799999 3.576081 73 1 0 6.012042 -1.799999 3.415872 74 1 0 10.288171 -1.799999 0.964070 75 8 0 10.499699 -1.799999 -3.608075 76 8 0 8.262475 -1.799999 -4.914495 77 6 0 7.072626 -1.799999 -5.699815 78 1 0 6.469596 -0.911187 -5.463404 79 1 0 6.469596 -2.688811 -5.463404 80 6 0 7.490964 -1.799999 -7.160036 81 1 0 8.089347 -2.687286 -7.388716 82 1 0 8.089347 -0.912712 -7.388716 83 1 0 6.605934 -1.799999 -7.805564 84 6 0 11.769752 -1.799999 -2.960950 85 1 0 11.861214 -2.688859 -2.319635 86 1 0 11.861214 -0.911139 -2.319635 87 6 0 12.834221 -1.799999 -4.044410 88 1 0 13.831948 -1.799999 -3.592147 89 1 0 12.738535 -0.912742 -4.677817 90 1 0 12.738535 -2.687256 -4.677817 91 8 0 8.230149 -1.799999 4.932243 92 8 0 10.475807 -1.799999 3.641150 93 6 0 7.034622 -1.799999 5.710256 94 1 0 6.433386 -2.688783 5.469795 95 1 0 6.433386 -0.911215 5.469795 96 6 0 11.750680 -1.799999 3.003822 97 1 0 11.847361 -0.911094 2.363316 98 1 0 11.847361 -2.688904 2.363316 99 6 0 12.806501 -1.799999 4.095801 100 1 0 13.807849 -1.799999 3.651607 101 1 0 12.705578 -2.687235 4.728395 102 1 0 12.705578 -0.912763 4.728395 103 6 0 7.443183 -1.799999 7.173110 104 1 0 8.039886 -2.687361 7.405960 105 1 0 6.553520 -1.799999 7.812119 106 1 0 8.039886 -0.912637 7.405960 107 8 0 -11.230151 -1.799999 -4.932243 108 8 0 -13.475809 -1.799999 -3.641150 109 8 0 -11.262477 -1.799999 4.914495 110 8 0 -13.499702 -1.799999 3.608074 111 6 0 -14.769754 -1.799999 2.960950 112 1 0 -14.861217 -2.688859 2.319635 113 1 0 -14.861217 -0.911139 2.319635 114 6 0 -10.072629 -1.799999 5.699815 115 1 0 -9.469599 -2.688811 5.463404 116 1 0 -9.469599 -0.911187 5.463404 117 6 0 -15.834224 -1.799999 4.044410 118 1 0 -15.738538 -2.687256 4.677817 119 1 0 -16.831951 -1.799999 3.592147 120 1 0 -15.738538 -0.912742 4.677817 121 6 0 -10.490967 -1.799999 7.160036 122 1 0 -9.605936 -1.799999 7.805564 123 1 0 -11.089349 -2.687286 7.388716 124 1 0 -11.089349 -0.912712 7.388716 125 6 0 -14.750683 -1.799999 -3.003822 126 1 0 -14.847364 -0.911094 -2.363316 127 1 0 -14.847364 -2.688904 -2.363316 128 6 0 -15.806504 -1.799999 -4.095801 129 1 0 -15.705581 -0.912763 -4.728395 130 1 0 -16.807852 -1.799999 -3.651607 131 1 0 -15.705581 -2.687235 -4.728395 132 6 0 -10.034624 -1.799999 -5.710256 133 1 0 -9.433388 -2.688783 -5.469795 134 1 0 -9.433388 -0.911215 -5.469795 135 6 0 -10.443185 -1.799999 -7.173110 136 1 0 -9.553522 -1.799999 -7.812119 137 1 0 -11.039889 -0.912637 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0.286803 1.799999 4.252764 193 6 0 1.495603 1.799999 2.140381 194 6 0 2.718739 1.799999 2.835913 195 6 0 1.502204 1.799999 4.941665 196 1 0 -0.660225 1.799999 4.777153 197 1 0 1.492160 1.799999 1.058210 198 1 0 3.643670 1.799999 4.796620 199 1 0 1.507843 1.799999 -1.058210 200 1 0 -0.643668 1.799999 -4.796620 201 1 0 3.660228 1.799999 -4.777153 202 6 0 4.974159 1.799999 -1.467957 203 6 0 3.944360 1.799999 2.107839 204 6 0 4.967140 1.799999 1.449183 205 6 0 6.184505 1.799999 -0.722555 206 6 0 8.646018 1.799999 0.713356 207 6 0 6.180335 1.799999 0.708299 208 6 0 7.411912 1.799999 -1.382692 209 6 0 8.650342 1.799999 -0.712430 210 6 0 7.403539 1.799999 1.375914 211 1 0 7.378644 1.799999 -2.464721 212 1 0 7.363054 1.799999 2.457635 213 6 0 9.918373 1.799999 -1.436867 214 6 0 12.376859 1.799999 -2.840232 215 6 0 11.139636 1.799999 -0.722172 216 6 0 9.959628 1.799999 -2.854438 217 6 0 11.147157 1.799999 -3.558416 218 6 0 12.350961 1.799999 -1.458963 219 1 0 9.034436 1.799999 -3.412182 220 1 0 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1.799999 5.710256 248 1 0 9.433388 0.911215 5.469795 249 1 0 9.433388 2.688783 5.469795 250 6 0 14.750683 1.799999 3.003822 251 1 0 14.847364 2.688904 2.363316 252 1 0 14.847364 0.911094 2.363316 253 6 0 15.806504 1.799999 4.095801 254 1 0 16.807852 1.799999 3.651607 255 1 0 15.705581 0.912763 4.728395 256 1 0 15.705581 2.687235 4.728395 257 6 0 10.443185 1.799999 7.173110 258 1 0 11.039889 0.912637 7.405960 259 1 0 9.553522 1.799999 7.812119 260 1 0 11.039889 2.687361 7.405960 261 8 0 -8.230149 1.799999 -4.932243 262 8 0 -10.475807 1.799999 -3.641150 263 8 0 -8.262475 1.799999 4.914495 264 8 0 -10.499699 1.799999 3.608075 265 6 0 -11.769752 1.799999 2.960950 266 1 0 -11.861214 0.911139 2.319635 267 1 0 -11.861214 2.688859 2.319635 268 6 0 -7.072626 1.799999 5.699815 269 1 0 -6.469596 0.911187 5.463404 270 1 0 -6.469596 2.688811 5.463404 271 6 0 -12.834221 1.799999 4.044410 272 1 0 -12.738535 0.912742 4.677817 273 1 0 -13.831948 1.799999 3.592147 274 1 0 -12.738535 2.687256 4.677817 275 6 0 -7.490964 1.799999 7.160036 276 1 0 -6.605934 1.799999 7.805564 277 1 0 -8.089347 0.912712 7.388716 278 1 0 -8.089347 2.687286 7.388716 279 6 0 -11.750680 1.799999 -3.003822 280 1 0 -11.847361 2.688904 -2.363316 281 1 0 -11.847361 0.911094 -2.363316 282 6 0 -12.806501 1.799999 -4.095801 283 1 0 -12.705578 2.687235 -4.728395 284 1 0 -13.807849 1.799999 -3.651607 285 1 0 -12.705578 0.912763 -4.728395 286 6 0 -7.034622 1.799999 -5.710256 287 1 0 -6.433386 0.911215 -5.469795 288 1 0 -6.433386 2.688783 -5.469795 289 6 0 -7.443183 1.799999 -7.173110 290 1 0 -6.553520 1.799999 -7.812119 291 1 0 -8.039886 2.687361 -7.405960 292 1 0 -8.039886 0.912637 -7.405960 293 8 0 1.382613 1.799999 -6.301507 294 8 0 1.617389 1.799999 6.301507 295 6 0 0.430329 1.799999 7.093780 296 1 0 -0.173592 0.911257 6.860877 297 1 0 -0.173592 2.688741 6.860877 298 6 0 0.855257 1.799999 8.551979 299 1 0 1.454185 0.912435 8.778670 300 1 0 -0.026781 1.799999 9.201459 301 1 0 1.454185 2.687563 8.778670 302 6 0 2.569673 1.799999 -7.093780 303 1 0 3.173595 2.688741 -6.860877 304 1 0 3.173595 0.911257 -6.860877 305 6 0 2.144745 1.799999 -8.551979 306 1 0 3.026783 1.799999 -9.201459 307 1 0 1.545817 2.687563 -8.778670 308 1 0 1.545817 0.912435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745603 -1.799999 -2.140381 2 6 0 -2.968739 -1.799999 -2.835913 3 6 0 -2.963959 -1.799999 -4.238706 4 6 0 -1.752204 -1.799999 -4.941665 5 6 0 -0.536803 -1.799999 -4.252764 6 6 0 -0.532699 -1.799999 -2.840662 7 6 0 0.697273 -1.799999 -2.120620 8 1 0 -7.613054 -1.799999 -2.457635 9 6 0 -7.653539 -1.799999 -1.375914 10 6 0 -7.661912 -1.799999 1.382692 11 6 0 -8.896018 -1.799999 -0.713356 12 6 0 -6.430335 -1.799999 -0.708299 13 6 0 -6.434505 -1.799999 0.722555 14 6 0 -8.900342 -1.799999 0.712430 15 1 0 -7.628644 -1.799999 2.464721 16 6 0 -10.159118 -1.799999 -1.446231 17 6 0 -12.607986 -1.799999 -2.865938 18 6 0 -10.190692 -1.799999 -2.863997 19 6 0 -11.385074 -1.799999 -0.739702 20 6 0 -12.591520 -1.799999 -1.484508 21 6 0 -11.373406 -1.799999 -3.576081 22 1 0 -9.262045 -1.799999 -3.415872 23 1 0 -13.538173 -1.799999 -0.964070 24 6 0 -11.389636 -1.799999 0.722172 25 6 0 -11.397157 -1.799999 3.558416 26 6 0 -12.600961 -1.799999 1.458963 27 6 0 -10.168373 -1.799999 1.436867 28 6 0 -10.209628 -1.799999 2.854438 29 6 0 -12.626859 -1.799999 2.840232 30 1 0 -13.544022 -1.799999 0.932137 31 1 0 -9.284436 -1.799999 3.412182 32 6 0 -5.217139 -1.799999 -1.449183 33 6 0 -4.194360 -1.799999 -2.107839 34 6 0 -5.224159 -1.799999 1.467957 35 6 0 -4.197275 -1.799999 2.120620 36 6 0 -2.967303 -1.799999 2.840662 37 6 0 -0.536044 -1.799999 4.238706 38 6 0 -2.963199 -1.799999 4.252764 39 6 0 -1.754399 -1.799999 2.140381 40 6 0 -0.531263 -1.799999 2.835913 41 6 0 -1.747799 -1.799999 4.941665 42 1 0 -3.910228 -1.799999 4.777153 43 1 0 -1.757843 -1.799999 1.058210 44 1 0 0.393668 -1.799999 4.796620 45 1 0 -1.742160 -1.799999 -1.058210 46 1 0 -3.893670 -1.799999 -4.796620 47 1 0 0.410225 -1.799999 -4.777153 48 6 0 1.724156 -1.799999 -1.467957 49 6 0 0.694358 -1.799999 2.107839 50 6 0 1.717137 -1.799999 1.449183 51 6 0 2.934503 -1.799999 -0.722555 52 6 0 5.396015 -1.799999 0.713356 53 6 0 2.930333 -1.799999 0.708299 54 6 0 4.161910 -1.799999 -1.382692 55 6 0 5.400340 -1.799999 -0.712430 56 6 0 4.153537 -1.799999 1.375914 57 1 0 4.128642 -1.799999 -2.464721 58 1 0 4.113052 -1.799999 2.457635 59 6 0 6.668370 -1.799999 -1.436867 60 6 0 9.126857 -1.799999 -2.840232 61 6 0 7.889634 -1.799999 -0.722172 62 6 0 6.709626 -1.799999 -2.854438 63 6 0 7.897155 -1.799999 -3.558416 64 6 0 9.100959 -1.799999 -1.458963 65 1 0 5.784434 -1.799999 -3.412182 66 1 0 10.044020 -1.799999 -0.932137 67 6 0 6.659116 -1.799999 1.446231 68 6 0 9.107983 -1.799999 2.865938 69 6 0 6.690690 -1.799999 2.863997 70 6 0 7.885072 -1.799999 0.739702 71 6 0 9.091517 -1.799999 1.484508 72 6 0 7.873404 -1.799999 3.576081 73 1 0 5.762042 -1.799999 3.415872 74 1 0 10.038171 -1.799999 0.964070 75 8 0 10.249699 -1.799999 -3.608075 76 8 0 8.012475 -1.799999 -4.914495 77 6 0 6.822626 -1.799999 -5.699815 78 1 0 6.219596 -0.911187 -5.463404 79 1 0 6.219596 -2.688811 -5.463404 80 6 0 7.240964 -1.799999 -7.160036 81 1 0 7.839347 -2.687286 -7.388716 82 1 0 7.839347 -0.912712 -7.388716 83 1 0 6.355934 -1.799999 -7.805564 84 6 0 11.519752 -1.799999 -2.960950 85 1 0 11.611214 -2.688859 -2.319635 86 1 0 11.611214 -0.911139 -2.319635 87 6 0 12.584221 -1.799999 -4.044410 88 1 0 13.581949 -1.799999 -3.592147 89 1 0 12.488535 -0.912742 -4.677817 90 1 0 12.488535 -2.687256 -4.677817 91 8 0 7.980149 -1.799999 4.932243 92 8 0 10.225807 -1.799999 3.641150 93 6 0 6.784622 -1.799999 5.710256 94 1 0 6.183386 -2.688783 5.469795 95 1 0 6.183386 -0.911215 5.469795 96 6 0 11.500680 -1.799999 3.003822 97 1 0 11.597361 -0.911094 2.363316 98 1 0 11.597361 -2.688904 2.363316 99 6 0 12.556501 -1.799999 4.095801 100 1 0 13.557849 -1.799999 3.651607 101 1 0 12.455578 -2.687235 4.728395 102 1 0 12.455578 -0.912763 4.728395 103 6 0 7.193183 -1.799999 7.173110 104 1 0 7.789887 -2.687361 7.405960 105 1 0 6.303520 -1.799999 7.812119 106 1 0 7.789887 -0.912637 7.405960 107 8 0 -11.480151 -1.799999 -4.932243 108 8 0 -13.725809 -1.799999 -3.641150 109 8 0 -11.512477 -1.799999 4.914495 110 8 0 -13.749702 -1.799999 3.608074 111 6 0 -15.019754 -1.799999 2.960950 112 1 0 -15.111217 -2.688859 2.319635 113 1 0 -15.111217 -0.911139 2.319635 114 6 0 -10.322629 -1.799999 5.699815 115 1 0 -9.719599 -2.688811 5.463404 116 1 0 -9.719599 -0.911187 5.463404 117 6 0 -16.084224 -1.799999 4.044410 118 1 0 -15.988538 -2.687256 4.677817 119 1 0 -17.081951 -1.799999 3.592147 120 1 0 -15.988538 -0.912742 4.677817 121 6 0 -10.740967 -1.799999 7.160036 122 1 0 -9.855936 -1.799999 7.805564 123 1 0 -11.339349 -2.687286 7.388716 124 1 0 -11.339349 -0.912712 7.388716 125 6 0 -15.000682 -1.799999 -3.003822 126 1 0 -15.097364 -0.911094 -2.363316 127 1 0 -15.097364 -2.688904 -2.363316 128 6 0 -16.056504 -1.799999 -4.095801 129 1 0 -15.955581 -0.912763 -4.728395 130 1 0 -17.057852 -1.799999 -3.651607 131 1 0 -15.955581 -2.687235 -4.728395 132 6 0 -10.284624 -1.799999 -5.710256 133 1 0 -9.683388 -2.688783 -5.469795 134 1 0 -9.683388 -0.911215 -5.469795 135 6 0 -10.693185 -1.799999 -7.173110 136 1 0 -9.803522 -1.799999 -7.812119 137 1 0 -11.289889 -0.912637 -7.405960 138 1 0 -11.289889 -2.687361 -7.405960 139 8 0 -1.867389 -1.799999 -6.301507 140 8 0 -1.632613 -1.799999 6.301507 141 6 0 -2.819673 -1.799999 7.093780 142 1 0 -3.423594 -2.688741 6.860877 143 1 0 -3.423594 -0.911257 6.860877 144 6 0 -2.394745 -1.799999 8.551979 145 1 0 -1.795817 -2.687563 8.778670 146 1 0 -3.276783 -1.799999 9.201459 147 1 0 -1.795817 -0.912435 8.778670 148 6 0 -0.680329 -1.799999 -7.093780 149 1 0 -0.076408 -0.911257 -6.860877 150 1 0 -0.076408 -2.688741 -6.860877 151 6 0 -1.105257 -1.799999 -8.551979 152 1 0 -0.223219 -1.799999 -9.201459 153 1 0 -1.704185 -0.912435 -8.778670 154 1 0 -1.704185 -2.687563 -8.778670 155 6 0 1.754399 1.799999 -2.140381 156 6 0 0.531263 1.799999 -2.835913 157 6 0 0.536044 1.799999 -4.238706 158 6 0 1.747799 1.799999 -4.941665 159 6 0 2.963199 1.799999 -4.252764 160 6 0 2.967303 1.799999 -2.840662 161 6 0 4.197275 1.799999 -2.120620 162 1 0 -4.113052 1.799999 -2.457635 163 6 0 -4.153537 1.799999 -1.375914 164 6 0 -4.161910 1.799999 1.382692 165 6 0 -5.396015 1.799999 -0.713356 166 6 0 -2.930333 1.799999 -0.708299 167 6 0 -2.934503 1.799999 0.722555 168 6 0 -5.400340 1.799999 0.712430 169 1 0 -4.128642 1.799999 2.464721 170 6 0 -6.659116 1.799999 -1.446231 171 6 0 -9.107983 1.799999 -2.865938 172 6 0 -6.690690 1.799999 -2.863997 173 6 0 -7.885072 1.799999 -0.739702 174 6 0 -9.091517 1.799999 -1.484508 175 6 0 -7.873404 1.799999 -3.576081 176 1 0 -5.762042 1.799999 -3.415872 177 1 0 -10.038171 1.799999 -0.964070 178 6 0 -7.889634 1.799999 0.722172 179 6 0 -7.897155 1.799999 3.558416 180 6 0 -9.100959 1.799999 1.458963 181 6 0 -6.668370 1.799999 1.436867 182 6 0 -6.709626 1.799999 2.854438 183 6 0 -9.126857 1.799999 2.840232 184 1 0 -10.044020 1.799999 0.932137 185 1 0 -5.784434 1.799999 3.412182 186 6 0 -1.717137 1.799999 -1.449183 187 6 0 -0.694358 1.799999 -2.107839 188 6 0 -1.724156 1.799999 1.467957 189 6 0 -0.697273 1.799999 2.120620 190 6 0 0.532699 1.799999 2.840662 191 6 0 2.963959 1.799999 4.238706 192 6 0 0.536803 1.799999 4.252764 193 6 0 1.745603 1.799999 2.140381 194 6 0 2.968739 1.799999 2.835913 195 6 0 1.752204 1.799999 4.941665 196 1 0 -0.410225 1.799999 4.777153 197 1 0 1.742160 1.799999 1.058210 198 1 0 3.893670 1.799999 4.796620 199 1 0 1.757843 1.799999 -1.058210 200 1 0 -0.393668 1.799999 -4.796620 201 1 0 3.910228 1.799999 -4.777153 202 6 0 5.224159 1.799999 -1.467957 203 6 0 4.194360 1.799999 2.107839 204 6 0 5.217139 1.799999 1.449183 205 6 0 6.434505 1.799999 -0.722555 206 6 0 8.896018 1.799999 0.713356 207 6 0 6.430335 1.799999 0.708299 208 6 0 7.661912 1.799999 -1.382692 209 6 0 8.900342 1.799999 -0.712430 210 6 0 7.653539 1.799999 1.375914 211 1 0 7.628644 1.799999 -2.464721 212 1 0 7.613054 1.799999 2.457635 213 6 0 10.168373 1.799999 -1.436867 214 6 0 12.626859 1.799999 -2.840232 215 6 0 11.389636 1.799999 -0.722172 216 6 0 10.209628 1.799999 -2.854438 217 6 0 11.397157 1.799999 -3.558416 218 6 0 12.600961 1.799999 -1.458963 219 1 0 9.284436 1.799999 -3.412182 220 1 0 13.544022 1.799999 -0.932137 221 6 0 10.159118 1.799999 1.446231 222 6 0 12.607986 1.799999 2.865938 223 6 0 10.190692 1.799999 2.863997 224 6 0 11.385074 1.799999 0.739702 225 6 0 12.591520 1.799999 1.484508 226 6 0 11.373406 1.799999 3.576081 227 1 0 9.262045 1.799999 3.415872 228 1 0 13.538173 1.799999 0.964070 229 8 0 13.749702 1.799999 -3.608074 230 8 0 11.512477 1.799999 -4.914495 231 6 0 10.322629 1.799999 -5.699815 232 1 0 9.719599 2.688811 -5.463404 233 1 0 9.719599 0.911187 -5.463404 234 6 0 10.740967 1.799999 -7.160036 235 1 0 11.339349 0.912712 -7.388716 236 1 0 11.339349 2.687286 -7.388716 237 1 0 9.855936 1.799999 -7.805564 238 6 0 15.019754 1.799999 -2.960950 239 1 0 15.111217 0.911139 -2.319635 240 1 0 15.111217 2.688859 -2.319635 241 6 0 16.084224 1.799999 -4.044410 242 1 0 17.081951 1.799999 -3.592147 243 1 0 15.988538 2.687256 -4.677817 244 1 0 15.988538 0.912742 -4.677817 245 8 0 11.480151 1.799999 4.932243 246 8 0 13.725809 1.799999 3.641150 247 6 0 10.284624 1.799999 5.710256 248 1 0 9.683388 0.911215 5.469795 249 1 0 9.683388 2.688783 5.469795 250 6 0 15.000682 1.799999 3.003822 251 1 0 15.097364 2.688904 2.363316 252 1 0 15.097364 0.911094 2.363316 253 6 0 16.056504 1.799999 4.095801 254 1 0 17.057852 1.799999 3.651607 255 1 0 15.955581 0.912763 4.728395 256 1 0 15.955581 2.687235 4.728395 257 6 0 10.693185 1.799999 7.173110 258 1 0 11.289889 0.912637 7.405960 259 1 0 9.803522 1.799999 7.812119 260 1 0 11.289889 2.687361 7.405960 261 8 0 -7.980149 1.799999 -4.932243 262 8 0 -10.225807 1.799999 -3.641150 263 8 0 -8.012475 1.799999 4.914495 264 8 0 -10.249699 1.799999 3.608075 265 6 0 -11.519752 1.799999 2.960950 266 1 0 -11.611214 0.911139 2.319635 267 1 0 -11.611214 2.688859 2.319635 268 6 0 -6.822626 1.799999 5.699815 269 1 0 -6.219596 0.911187 5.463404 270 1 0 -6.219596 2.688811 5.463404 271 6 0 -12.584221 1.799999 4.044410 272 1 0 -12.488535 0.912742 4.677817 273 1 0 -13.581949 1.799999 3.592147 274 1 0 -12.488535 2.687256 4.677817 275 6 0 -7.240964 1.799999 7.160036 276 1 0 -6.355934 1.799999 7.805564 277 1 0 -7.839347 0.912712 7.388716 278 1 0 -7.839347 2.687286 7.388716 279 6 0 -11.500680 1.799999 -3.003822 280 1 0 -11.597361 2.688904 -2.363316 281 1 0 -11.597361 0.911094 -2.363316 282 6 0 -12.556501 1.799999 -4.095801 283 1 0 -12.455578 2.687235 -4.728395 284 1 0 -13.557849 1.799999 -3.651607 285 1 0 -12.455578 0.912763 -4.728395 286 6 0 -6.784622 1.799999 -5.710256 287 1 0 -6.183386 0.911215 -5.469795 288 1 0 -6.183386 2.688783 -5.469795 289 6 0 -7.193183 1.799999 -7.173110 290 1 0 -6.303520 1.799999 -7.812119 291 1 0 -7.789887 2.687361 -7.405960 292 1 0 -7.789887 0.912637 -7.405960 293 8 0 1.632613 1.799999 -6.301507 294 8 0 1.867389 1.799999 6.301507 295 6 0 0.680329 1.799999 7.093780 296 1 0 0.076408 0.911257 6.860877 297 1 0 0.076408 2.688741 6.860877 298 6 0 1.105257 1.799999 8.551979 299 1 0 1.704185 0.912435 8.778670 300 1 0 0.223219 1.799999 9.201459 301 1 0 1.704185 2.687563 8.778670 302 6 0 2.819673 1.799999 -7.093780 303 1 0 3.423594 2.688741 -6.860877 304 1 0 3.423594 0.911257 -6.860877 305 6 0 2.394745 1.799999 -8.551979 306 1 0 3.276783 1.799999 -9.201459 307 1 0 1.795817 2.687563 -8.778670 308 1 0 1.795817 0.912435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 4.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995603 -1.799999 -2.140381 2 6 0 -3.218739 -1.799999 -2.835913 3 6 0 -3.213958 -1.799999 -4.238706 4 6 0 -2.002203 -1.799999 -4.941665 5 6 0 -0.786803 -1.799999 -4.252764 6 6 0 -0.782699 -1.799999 -2.840662 7 6 0 0.447273 -1.799999 -2.120620 8 1 0 -7.863054 -1.799999 -2.457635 9 6 0 -7.903539 -1.799999 -1.375914 10 6 0 -7.911912 -1.799999 1.382692 11 6 0 -9.146017 -1.799999 -0.713356 12 6 0 -6.680335 -1.799999 -0.708299 13 6 0 -6.684505 -1.799999 0.722555 14 6 0 -9.150342 -1.799999 0.712430 15 1 0 -7.878644 -1.799999 2.464721 16 6 0 -10.409118 -1.799999 -1.446231 17 6 0 -12.857985 -1.799999 -2.865938 18 6 0 -10.440692 -1.799999 -2.863997 19 6 0 -11.635074 -1.799999 -0.739702 20 6 0 -12.841519 -1.799999 -1.484508 21 6 0 -11.623406 -1.799999 -3.576081 22 1 0 -9.512044 -1.799999 -3.415872 23 1 0 -13.788173 -1.799999 -0.964070 24 6 0 -11.639636 -1.799999 0.722172 25 6 0 -11.647157 -1.799999 3.558416 26 6 0 -12.850961 -1.799999 1.458963 27 6 0 -10.418372 -1.799999 1.436867 28 6 0 -10.459628 -1.799999 2.854438 29 6 0 -12.876859 -1.799999 2.840232 30 1 0 -13.794022 -1.799999 0.932137 31 1 0 -9.534436 -1.799999 3.412182 32 6 0 -5.467139 -1.799999 -1.449183 33 6 0 -4.444360 -1.799999 -2.107839 34 6 0 -5.474158 -1.799999 1.467957 35 6 0 -4.447275 -1.799999 2.120620 36 6 0 -3.217303 -1.799999 2.840662 37 6 0 -0.786043 -1.799999 4.238706 38 6 0 -3.213199 -1.799999 4.252764 39 6 0 -2.004399 -1.799999 2.140381 40 6 0 -0.781263 -1.799999 2.835913 41 6 0 -1.997798 -1.799999 4.941665 42 1 0 -4.160227 -1.799999 4.777153 43 1 0 -2.007842 -1.799999 1.058210 44 1 0 0.143668 -1.799999 4.796620 45 1 0 -1.992159 -1.799999 -1.058210 46 1 0 -4.143670 -1.799999 -4.796620 47 1 0 0.160226 -1.799999 -4.777153 48 6 0 1.474157 -1.799999 -1.467957 49 6 0 0.444358 -1.799999 2.107839 50 6 0 1.467137 -1.799999 1.449183 51 6 0 2.684503 -1.799999 -0.722555 52 6 0 5.146016 -1.799999 0.713356 53 6 0 2.680333 -1.799999 0.708299 54 6 0 3.911910 -1.799999 -1.382692 55 6 0 5.150340 -1.799999 -0.712430 56 6 0 3.903537 -1.799999 1.375914 57 1 0 3.878642 -1.799999 -2.464721 58 1 0 3.863052 -1.799999 2.457635 59 6 0 6.418371 -1.799999 -1.436867 60 6 0 8.876857 -1.799999 -2.840232 61 6 0 7.639634 -1.799999 -0.722172 62 6 0 6.459626 -1.799999 -2.854438 63 6 0 7.647155 -1.799999 -3.558416 64 6 0 8.850959 -1.799999 -1.458963 65 1 0 5.534434 -1.799999 -3.412182 66 1 0 9.794020 -1.799999 -0.932137 67 6 0 6.409116 -1.799999 1.446231 68 6 0 8.857984 -1.799999 2.865938 69 6 0 6.440690 -1.799999 2.863997 70 6 0 7.635072 -1.799999 0.739702 71 6 0 8.841518 -1.799999 1.484508 72 6 0 7.623404 -1.799999 3.576081 73 1 0 5.512043 -1.799999 3.415872 74 1 0 9.788171 -1.799999 0.964070 75 8 0 9.999700 -1.799999 -3.608075 76 8 0 7.762475 -1.799999 -4.914495 77 6 0 6.572627 -1.799999 -5.699815 78 1 0 5.969597 -0.911187 -5.463404 79 1 0 5.969597 -2.688811 -5.463404 80 6 0 6.990965 -1.799999 -7.160036 81 1 0 7.589347 -2.687286 -7.388716 82 1 0 7.589347 -0.912712 -7.388716 83 1 0 6.105934 -1.799999 -7.805564 84 6 0 11.269752 -1.799999 -2.960950 85 1 0 11.361215 -2.688859 -2.319635 86 1 0 11.361215 -0.911139 -2.319635 87 6 0 12.334222 -1.799999 -4.044410 88 1 0 13.331949 -1.799999 -3.592147 89 1 0 12.238536 -0.912742 -4.677817 90 1 0 12.238536 -2.687256 -4.677817 91 8 0 7.730149 -1.799999 4.932243 92 8 0 9.975807 -1.799999 3.641150 93 6 0 6.534622 -1.799999 5.710256 94 1 0 5.933386 -2.688783 5.469795 95 1 0 5.933386 -0.911215 5.469795 96 6 0 11.250680 -1.799999 3.003822 97 1 0 11.347362 -0.911094 2.363316 98 1 0 11.347362 -2.688904 2.363316 99 6 0 12.306502 -1.799999 4.095801 100 1 0 13.307850 -1.799999 3.651607 101 1 0 12.205579 -2.687235 4.728395 102 1 0 12.205579 -0.912763 4.728395 103 6 0 6.943183 -1.799999 7.173110 104 1 0 7.539887 -2.687361 7.405960 105 1 0 6.053520 -1.799999 7.812119 106 1 0 7.539887 -0.912637 7.405960 107 8 0 -11.730151 -1.799999 -4.932243 108 8 0 -13.975809 -1.799999 -3.641150 109 8 0 -11.762477 -1.799999 4.914495 110 8 0 -13.999701 -1.799999 3.608074 111 6 0 -15.269754 -1.799999 2.960950 112 1 0 -15.361216 -2.688859 2.319635 113 1 0 -15.361216 -0.911139 2.319635 114 6 0 -10.572628 -1.799999 5.699815 115 1 0 -9.969598 -2.688811 5.463404 116 1 0 -9.969598 -0.911187 5.463404 117 6 0 -16.334223 -1.799999 4.044410 118 1 0 -16.238537 -2.687256 4.677817 119 1 0 -17.331951 -1.799999 3.592147 120 1 0 -16.238537 -0.912742 4.677817 121 6 0 -10.990966 -1.799999 7.160036 122 1 0 -10.105936 -1.799999 7.805564 123 1 0 -11.589349 -2.687286 7.388716 124 1 0 -11.589349 -0.912712 7.388716 125 6 0 -15.250682 -1.799999 -3.003822 126 1 0 -15.347363 -0.911094 -2.363316 127 1 0 -15.347363 -2.688904 -2.363316 128 6 0 -16.306503 -1.799999 -4.095801 129 1 0 -16.205580 -0.912763 -4.728395 130 1 0 -17.307851 -1.799999 -3.651607 131 1 0 -16.205580 -2.687235 -4.728395 132 6 0 -10.534624 -1.799999 -5.710256 133 1 0 -9.933388 -2.688783 -5.469795 134 1 0 -9.933388 -0.911215 -5.469795 135 6 0 -10.943185 -1.799999 -7.173110 136 1 0 -10.053522 -1.799999 -7.812119 137 1 0 -11.539889 -0.912637 -7.405960 138 1 0 -11.539889 -2.687361 -7.405960 139 8 0 -2.117389 -1.799999 -6.301507 140 8 0 -1.882613 -1.799999 6.301507 141 6 0 -3.069673 -1.799999 7.093780 142 1 0 -3.673594 -2.688741 6.860877 143 1 0 -3.673594 -0.911257 6.860877 144 6 0 -2.644745 -1.799999 8.551979 145 1 0 -2.045817 -2.687563 8.778670 146 1 0 -3.526783 -1.799999 9.201459 147 1 0 -2.045817 -0.912435 8.778670 148 6 0 -0.930329 -1.799999 -7.093780 149 1 0 -0.326408 -0.911257 -6.860877 150 1 0 -0.326408 -2.688741 -6.860877 151 6 0 -1.355257 -1.799999 -8.551979 152 1 0 -0.473219 -1.799999 -9.201459 153 1 0 -1.954185 -0.912435 -8.778670 154 1 0 -1.954185 -2.687563 -8.778670 155 6 0 2.004399 1.799999 -2.140381 156 6 0 0.781263 1.799999 -2.835913 157 6 0 0.786043 1.799999 -4.238706 158 6 0 1.997798 1.799999 -4.941665 159 6 0 3.213199 1.799999 -4.252764 160 6 0 3.217303 1.799999 -2.840662 161 6 0 4.447275 1.799999 -2.120620 162 1 0 -3.863052 1.799999 -2.457635 163 6 0 -3.903537 1.799999 -1.375914 164 6 0 -3.911910 1.799999 1.382692 165 6 0 -5.146016 1.799999 -0.713356 166 6 0 -2.680333 1.799999 -0.708299 167 6 0 -2.684503 1.799999 0.722555 168 6 0 -5.150340 1.799999 0.712430 169 1 0 -3.878642 1.799999 2.464721 170 6 0 -6.409116 1.799999 -1.446231 171 6 0 -8.857984 1.799999 -2.865938 172 6 0 -6.440690 1.799999 -2.863997 173 6 0 -7.635072 1.799999 -0.739702 174 6 0 -8.841518 1.799999 -1.484508 175 6 0 -7.623404 1.799999 -3.576081 176 1 0 -5.512043 1.799999 -3.415872 177 1 0 -9.788171 1.799999 -0.964070 178 6 0 -7.639634 1.799999 0.722172 179 6 0 -7.647155 1.799999 3.558416 180 6 0 -8.850959 1.799999 1.458963 181 6 0 -6.418371 1.799999 1.436867 182 6 0 -6.459626 1.799999 2.854438 183 6 0 -8.876857 1.799999 2.840232 184 1 0 -9.794020 1.799999 0.932137 185 1 0 -5.534434 1.799999 3.412182 186 6 0 -1.467137 1.799999 -1.449183 187 6 0 -0.444358 1.799999 -2.107839 188 6 0 -1.474157 1.799999 1.467957 189 6 0 -0.447273 1.799999 2.120620 190 6 0 0.782699 1.799999 2.840662 191 6 0 3.213958 1.799999 4.238706 192 6 0 0.786803 1.799999 4.252764 193 6 0 1.995603 1.799999 2.140381 194 6 0 3.218739 1.799999 2.835913 195 6 0 2.002203 1.799999 4.941665 196 1 0 -0.160226 1.799999 4.777153 197 1 0 1.992159 1.799999 1.058210 198 1 0 4.143670 1.799999 4.796620 199 1 0 2.007842 1.799999 -1.058210 200 1 0 -0.143668 1.799999 -4.796620 201 1 0 4.160227 1.799999 -4.777153 202 6 0 5.474158 1.799999 -1.467957 203 6 0 4.444360 1.799999 2.107839 204 6 0 5.467139 1.799999 1.449183 205 6 0 6.684505 1.799999 -0.722555 206 6 0 9.146017 1.799999 0.713356 207 6 0 6.680335 1.799999 0.708299 208 6 0 7.911912 1.799999 -1.382692 209 6 0 9.150342 1.799999 -0.712430 210 6 0 7.903539 1.799999 1.375914 211 1 0 7.878644 1.799999 -2.464721 212 1 0 7.863054 1.799999 2.457635 213 6 0 10.418372 1.799999 -1.436867 214 6 0 12.876859 1.799999 -2.840232 215 6 0 11.639636 1.799999 -0.722172 216 6 0 10.459628 1.799999 -2.854438 217 6 0 11.647157 1.799999 -3.558416 218 6 0 12.850961 1.799999 -1.458963 219 1 0 9.534436 1.799999 -3.412182 220 1 0 13.794022 1.799999 -0.932137 221 6 0 10.409118 1.799999 1.446231 222 6 0 12.857985 1.799999 2.865938 223 6 0 10.440692 1.799999 2.863997 224 6 0 11.635074 1.799999 0.739702 225 6 0 12.841519 1.799999 1.484508 226 6 0 11.623406 1.799999 3.576081 227 1 0 9.512044 1.799999 3.415872 228 1 0 13.788173 1.799999 0.964070 229 8 0 13.999701 1.799999 -3.608074 230 8 0 11.762477 1.799999 -4.914495 231 6 0 10.572628 1.799999 -5.699815 232 1 0 9.969598 2.688811 -5.463404 233 1 0 9.969598 0.911187 -5.463404 234 6 0 10.990966 1.799999 -7.160036 235 1 0 11.589349 0.912712 -7.388716 236 1 0 11.589349 2.687286 -7.388716 237 1 0 10.105936 1.799999 -7.805564 238 6 0 15.269754 1.799999 -2.960950 239 1 0 15.361216 0.911139 -2.319635 240 1 0 15.361216 2.688859 -2.319635 241 6 0 16.334223 1.799999 -4.044410 242 1 0 17.331951 1.799999 -3.592147 243 1 0 16.238537 2.687256 -4.677817 244 1 0 16.238537 0.912742 -4.677817 245 8 0 11.730151 1.799999 4.932243 246 8 0 13.975809 1.799999 3.641150 247 6 0 10.534624 1.799999 5.710256 248 1 0 9.933388 0.911215 5.469795 249 1 0 9.933388 2.688783 5.469795 250 6 0 15.250682 1.799999 3.003822 251 1 0 15.347363 2.688904 2.363316 252 1 0 15.347363 0.911094 2.363316 253 6 0 16.306503 1.799999 4.095801 254 1 0 17.307851 1.799999 3.651607 255 1 0 16.205580 0.912763 4.728395 256 1 0 16.205580 2.687235 4.728395 257 6 0 10.943185 1.799999 7.173110 258 1 0 11.539889 0.912637 7.405960 259 1 0 10.053522 1.799999 7.812119 260 1 0 11.539889 2.687361 7.405960 261 8 0 -7.730149 1.799999 -4.932243 262 8 0 -9.975807 1.799999 -3.641150 263 8 0 -7.762475 1.799999 4.914495 264 8 0 -9.999700 1.799999 3.608075 265 6 0 -11.269752 1.799999 2.960950 266 1 0 -11.361215 0.911139 2.319635 267 1 0 -11.361215 2.688859 2.319635 268 6 0 -6.572627 1.799999 5.699815 269 1 0 -5.969597 0.911187 5.463404 270 1 0 -5.969597 2.688811 5.463404 271 6 0 -12.334222 1.799999 4.044410 272 1 0 -12.238536 0.912742 4.677817 273 1 0 -13.331949 1.799999 3.592147 274 1 0 -12.238536 2.687256 4.677817 275 6 0 -6.990965 1.799999 7.160036 276 1 0 -6.105934 1.799999 7.805564 277 1 0 -7.589347 0.912712 7.388716 278 1 0 -7.589347 2.687286 7.388716 279 6 0 -11.250680 1.799999 -3.003822 280 1 0 -11.347362 2.688904 -2.363316 281 1 0 -11.347362 0.911094 -2.363316 282 6 0 -12.306502 1.799999 -4.095801 283 1 0 -12.205579 2.687235 -4.728395 284 1 0 -13.307850 1.799999 -3.651607 285 1 0 -12.205579 0.912763 -4.728395 286 6 0 -6.534622 1.799999 -5.710256 287 1 0 -5.933386 0.911215 -5.469795 288 1 0 -5.933386 2.688783 -5.469795 289 6 0 -6.943183 1.799999 -7.173110 290 1 0 -6.053520 1.799999 -7.812119 291 1 0 -7.539887 2.687361 -7.405960 292 1 0 -7.539887 0.912637 -7.405960 293 8 0 1.882613 1.799999 -6.301507 294 8 0 2.117389 1.799999 6.301507 295 6 0 0.930329 1.799999 7.093780 296 1 0 0.326408 0.911257 6.860877 297 1 0 0.326408 2.688741 6.860877 298 6 0 1.355257 1.799999 8.551979 299 1 0 1.954185 0.912435 8.778670 300 1 0 0.473219 1.799999 9.201459 301 1 0 1.954185 2.687563 8.778670 302 6 0 3.069673 1.799999 -7.093780 303 1 0 3.673594 2.688741 -6.860877 304 1 0 3.673594 0.911257 -6.860877 305 6 0 2.644745 1.799999 -8.551979 306 1 0 3.526783 1.799999 -9.201459 307 1 0 2.045817 2.687563 -8.778670 308 1 0 2.045817 0.912435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 4.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245603 -1.799999 -2.140381 2 6 0 -3.468739 -1.799999 -2.835913 3 6 0 -3.463958 -1.799999 -4.238706 4 6 0 -2.252203 -1.799999 -4.941665 5 6 0 -1.036803 -1.799999 -4.252764 6 6 0 -1.032698 -1.799999 -2.840662 7 6 0 0.197273 -1.799999 -2.120620 8 1 0 -8.113054 -1.799999 -2.457635 9 6 0 -8.153538 -1.799999 -1.375914 10 6 0 -8.161912 -1.799999 1.382692 11 6 0 -9.396017 -1.799999 -0.713356 12 6 0 -6.930334 -1.799999 -0.708299 13 6 0 -6.934504 -1.799999 0.722555 14 6 0 -9.400341 -1.799999 0.712430 15 1 0 -8.128643 -1.799999 2.464721 16 6 0 -10.659118 -1.799999 -1.446231 17 6 0 -13.107985 -1.799999 -2.865938 18 6 0 -10.690691 -1.799999 -2.863997 19 6 0 -11.885073 -1.799999 -0.739702 20 6 0 -13.091519 -1.799999 -1.484508 21 6 0 -11.873405 -1.799999 -3.576081 22 1 0 -9.762044 -1.799999 -3.415872 23 1 0 -14.038173 -1.799999 -0.964070 24 6 0 -11.889636 -1.799999 0.722172 25 6 0 -11.897156 -1.799999 3.558416 26 6 0 -13.100961 -1.799999 1.458963 27 6 0 -10.668372 -1.799999 1.436867 28 6 0 -10.709628 -1.799999 2.854438 29 6 0 -13.126858 -1.799999 2.840232 30 1 0 -14.044022 -1.799999 0.932137 31 1 0 -9.784436 -1.799999 3.412182 32 6 0 -5.717139 -1.799999 -1.449183 33 6 0 -4.694360 -1.799999 -2.107839 34 6 0 -5.724158 -1.799999 1.467957 35 6 0 -4.697275 -1.799999 2.120620 36 6 0 -3.467303 -1.799999 2.840662 37 6 0 -1.036043 -1.799999 4.238706 38 6 0 -3.463199 -1.799999 4.252764 39 6 0 -2.254398 -1.799999 2.140381 40 6 0 -1.031263 -1.799999 2.835913 41 6 0 -2.247798 -1.799999 4.941665 42 1 0 -4.410227 -1.799999 4.777153 43 1 0 -2.257842 -1.799999 1.058210 44 1 0 -0.106331 -1.799999 4.796620 45 1 0 -2.242159 -1.799999 -1.058210 46 1 0 -4.393670 -1.799999 -4.796620 47 1 0 -0.089774 -1.799999 -4.777153 48 6 0 1.224157 -1.799999 -1.467957 49 6 0 0.194358 -1.799999 2.107839 50 6 0 1.217138 -1.799999 1.449183 51 6 0 2.434503 -1.799999 -0.722555 52 6 0 4.896016 -1.799999 0.713356 53 6 0 2.430333 -1.799999 0.708299 54 6 0 3.661910 -1.799999 -1.382692 55 6 0 4.900340 -1.799999 -0.712430 56 6 0 3.653537 -1.799999 1.375914 57 1 0 3.628642 -1.799999 -2.464721 58 1 0 3.613052 -1.799999 2.457635 59 6 0 6.168371 -1.799999 -1.436867 60 6 0 8.626857 -1.799999 -2.840232 61 6 0 7.389634 -1.799999 -0.722172 62 6 0 6.209626 -1.799999 -2.854438 63 6 0 7.397155 -1.799999 -3.558416 64 6 0 8.600960 -1.799999 -1.458963 65 1 0 5.284435 -1.799999 -3.412182 66 1 0 9.544021 -1.799999 -0.932137 67 6 0 6.159116 -1.799999 1.446231 68 6 0 8.607984 -1.799999 2.865938 69 6 0 6.190690 -1.799999 2.863997 70 6 0 7.385072 -1.799999 0.739702 71 6 0 8.591518 -1.799999 1.484508 72 6 0 7.373404 -1.799999 3.576081 73 1 0 5.262043 -1.799999 3.415872 74 1 0 9.538172 -1.799999 0.964070 75 8 0 9.749700 -1.799999 -3.608075 76 8 0 7.512475 -1.799999 -4.914495 77 6 0 6.322627 -1.799999 -5.699815 78 1 0 5.719597 -0.911187 -5.463404 79 1 0 5.719597 -2.688811 -5.463404 80 6 0 6.740965 -1.799999 -7.160036 81 1 0 7.339347 -2.687286 -7.388716 82 1 0 7.339347 -0.912712 -7.388716 83 1 0 5.855934 -1.799999 -7.805564 84 6 0 11.019752 -1.799999 -2.960950 85 1 0 11.111215 -2.688859 -2.319635 86 1 0 11.111215 -0.911139 -2.319635 87 6 0 12.084222 -1.799999 -4.044410 88 1 0 13.081949 -1.799999 -3.592147 89 1 0 11.988536 -0.912742 -4.677817 90 1 0 11.988536 -2.687256 -4.677817 91 8 0 7.480149 -1.799999 4.932243 92 8 0 9.725807 -1.799999 3.641150 93 6 0 6.284622 -1.799999 5.710256 94 1 0 5.683386 -2.688783 5.469795 95 1 0 5.683386 -0.911215 5.469795 96 6 0 11.000681 -1.799999 3.003822 97 1 0 11.097362 -0.911094 2.363316 98 1 0 11.097362 -2.688904 2.363316 99 6 0 12.056502 -1.799999 4.095801 100 1 0 13.057850 -1.799999 3.651607 101 1 0 11.955579 -2.687235 4.728395 102 1 0 11.955579 -0.912763 4.728395 103 6 0 6.693183 -1.799999 7.173110 104 1 0 7.289887 -2.687361 7.405960 105 1 0 5.803520 -1.799999 7.812119 106 1 0 7.289887 -0.912637 7.405960 107 8 0 -11.980151 -1.799999 -4.932243 108 8 0 -14.225809 -1.799999 -3.641150 109 8 0 -12.012476 -1.799999 4.914495 110 8 0 -14.249701 -1.799999 3.608074 111 6 0 -15.519753 -1.799999 2.960950 112 1 0 -15.611216 -2.688859 2.319635 113 1 0 -15.611216 -0.911139 2.319635 114 6 0 -10.822628 -1.799999 5.699815 115 1 0 -10.219598 -2.688811 5.463404 116 1 0 -10.219598 -0.911187 5.463404 117 6 0 -16.584223 -1.799999 4.044410 118 1 0 -16.488537 -2.687256 4.677817 119 1 0 -17.581950 -1.799999 3.592147 120 1 0 -16.488537 -0.912742 4.677817 121 6 0 -11.240966 -1.799999 7.160036 122 1 0 -10.355936 -1.799999 7.805564 123 1 0 -11.839349 -2.687286 7.388716 124 1 0 -11.839349 -0.912712 7.388716 125 6 0 -15.500682 -1.799999 -3.003822 126 1 0 -15.597363 -0.911094 -2.363316 127 1 0 -15.597363 -2.688904 -2.363316 128 6 0 -16.556503 -1.799999 -4.095801 129 1 0 -16.455580 -0.912763 -4.728395 130 1 0 -17.557851 -1.799999 -3.651607 131 1 0 -16.455580 -2.687235 -4.728395 132 6 0 -10.784624 -1.799999 -5.710256 133 1 0 -10.183388 -2.688783 -5.469795 134 1 0 -10.183388 -0.911215 -5.469795 135 6 0 -11.193185 -1.799999 -7.173110 136 1 0 -10.303522 -1.799999 -7.812119 137 1 0 -11.789888 -0.912637 -7.405960 138 1 0 -11.789888 -2.687361 -7.405960 139 8 0 -2.367389 -1.799999 -6.301507 140 8 0 -2.132613 -1.799999 6.301507 141 6 0 -3.319673 -1.799999 7.093780 142 1 0 -3.923594 -2.688741 6.860877 143 1 0 -3.923594 -0.911257 6.860877 144 6 0 -2.894744 -1.799999 8.551979 145 1 0 -2.295817 -2.687563 8.778670 146 1 0 -3.776783 -1.799999 9.201459 147 1 0 -2.295817 -0.912435 8.778670 148 6 0 -1.180328 -1.799999 -7.093780 149 1 0 -0.576407 -0.911257 -6.860877 150 1 0 -0.576407 -2.688741 -6.860877 151 6 0 -1.605257 -1.799999 -8.551979 152 1 0 -0.723219 -1.799999 -9.201459 153 1 0 -2.204185 -0.912435 -8.778670 154 1 0 -2.204185 -2.687563 -8.778670 155 6 0 2.254398 1.799999 -2.140381 156 6 0 1.031263 1.799999 -2.835913 157 6 0 1.036043 1.799999 -4.238706 158 6 0 2.247798 1.799999 -4.941665 159 6 0 3.463199 1.799999 -4.252764 160 6 0 3.467303 1.799999 -2.840662 161 6 0 4.697275 1.799999 -2.120620 162 1 0 -3.613052 1.799999 -2.457635 163 6 0 -3.653537 1.799999 -1.375914 164 6 0 -3.661910 1.799999 1.382692 165 6 0 -4.896016 1.799999 -0.713356 166 6 0 -2.430333 1.799999 -0.708299 167 6 0 -2.434503 1.799999 0.722555 168 6 0 -4.900340 1.799999 0.712430 169 1 0 -3.628642 1.799999 2.464721 170 6 0 -6.159116 1.799999 -1.446231 171 6 0 -8.607984 1.799999 -2.865938 172 6 0 -6.190690 1.799999 -2.863997 173 6 0 -7.385072 1.799999 -0.739702 174 6 0 -8.591518 1.799999 -1.484508 175 6 0 -7.373404 1.799999 -3.576081 176 1 0 -5.262043 1.799999 -3.415872 177 1 0 -9.538172 1.799999 -0.964070 178 6 0 -7.389634 1.799999 0.722172 179 6 0 -7.397155 1.799999 3.558416 180 6 0 -8.600960 1.799999 1.458963 181 6 0 -6.168371 1.799999 1.436867 182 6 0 -6.209626 1.799999 2.854438 183 6 0 -8.626857 1.799999 2.840232 184 1 0 -9.544021 1.799999 0.932137 185 1 0 -5.284435 1.799999 3.412182 186 6 0 -1.217138 1.799999 -1.449183 187 6 0 -0.194358 1.799999 -2.107839 188 6 0 -1.224157 1.799999 1.467957 189 6 0 -0.197273 1.799999 2.120620 190 6 0 1.032698 1.799999 2.840662 191 6 0 3.463958 1.799999 4.238706 192 6 0 1.036803 1.799999 4.252764 193 6 0 2.245603 1.799999 2.140381 194 6 0 3.468739 1.799999 2.835913 195 6 0 2.252203 1.799999 4.941665 196 1 0 0.089774 1.799999 4.777153 197 1 0 2.242159 1.799999 1.058210 198 1 0 4.393670 1.799999 4.796620 199 1 0 2.257842 1.799999 -1.058210 200 1 0 0.106331 1.799999 -4.796620 201 1 0 4.410227 1.799999 -4.777153 202 6 0 5.724158 1.799999 -1.467957 203 6 0 4.694360 1.799999 2.107839 204 6 0 5.717139 1.799999 1.449183 205 6 0 6.934504 1.799999 -0.722555 206 6 0 9.396017 1.799999 0.713356 207 6 0 6.930334 1.799999 0.708299 208 6 0 8.161912 1.799999 -1.382692 209 6 0 9.400341 1.799999 -0.712430 210 6 0 8.153538 1.799999 1.375914 211 1 0 8.128643 1.799999 -2.464721 212 1 0 8.113054 1.799999 2.457635 213 6 0 10.668372 1.799999 -1.436867 214 6 0 13.126858 1.799999 -2.840232 215 6 0 11.889636 1.799999 -0.722172 216 6 0 10.709628 1.799999 -2.854438 217 6 0 11.897156 1.799999 -3.558416 218 6 0 13.100961 1.799999 -1.458963 219 1 0 9.784436 1.799999 -3.412182 220 1 0 14.044022 1.799999 -0.932137 221 6 0 10.659118 1.799999 1.446231 222 6 0 13.107985 1.799999 2.865938 223 6 0 10.690691 1.799999 2.863997 224 6 0 11.885073 1.799999 0.739702 225 6 0 13.091519 1.799999 1.484508 226 6 0 11.873405 1.799999 3.576081 227 1 0 9.762044 1.799999 3.415872 228 1 0 14.038173 1.799999 0.964070 229 8 0 14.249701 1.799999 -3.608074 230 8 0 12.012476 1.799999 -4.914495 231 6 0 10.822628 1.799999 -5.699815 232 1 0 10.219598 2.688811 -5.463404 233 1 0 10.219598 0.911187 -5.463404 234 6 0 11.240966 1.799999 -7.160036 235 1 0 11.839349 0.912712 -7.388716 236 1 0 11.839349 2.687286 -7.388716 237 1 0 10.355936 1.799999 -7.805564 238 6 0 15.519753 1.799999 -2.960950 239 1 0 15.611216 0.911139 -2.319635 240 1 0 15.611216 2.688859 -2.319635 241 6 0 16.584223 1.799999 -4.044410 242 1 0 17.581950 1.799999 -3.592147 243 1 0 16.488537 2.687256 -4.677817 244 1 0 16.488537 0.912742 -4.677817 245 8 0 11.980151 1.799999 4.932243 246 8 0 14.225809 1.799999 3.641150 247 6 0 10.784624 1.799999 5.710256 248 1 0 10.183388 0.911215 5.469795 249 1 0 10.183388 2.688783 5.469795 250 6 0 15.500682 1.799999 3.003822 251 1 0 15.597363 2.688904 2.363316 252 1 0 15.597363 0.911094 2.363316 253 6 0 16.556503 1.799999 4.095801 254 1 0 17.557851 1.799999 3.651607 255 1 0 16.455580 0.912763 4.728395 256 1 0 16.455580 2.687235 4.728395 257 6 0 11.193185 1.799999 7.173110 258 1 0 11.789888 0.912637 7.405960 259 1 0 10.303522 1.799999 7.812119 260 1 0 11.789888 2.687361 7.405960 261 8 0 -7.480149 1.799999 -4.932243 262 8 0 -9.725807 1.799999 -3.641150 263 8 0 -7.512475 1.799999 4.914495 264 8 0 -9.749700 1.799999 3.608075 265 6 0 -11.019752 1.799999 2.960950 266 1 0 -11.111215 0.911139 2.319635 267 1 0 -11.111215 2.688859 2.319635 268 6 0 -6.322627 1.799999 5.699815 269 1 0 -5.719597 0.911187 5.463404 270 1 0 -5.719597 2.688811 5.463404 271 6 0 -12.084222 1.799999 4.044410 272 1 0 -11.988536 0.912742 4.677817 273 1 0 -13.081949 1.799999 3.592147 274 1 0 -11.988536 2.687256 4.677817 275 6 0 -6.740965 1.799999 7.160036 276 1 0 -5.855934 1.799999 7.805564 277 1 0 -7.339347 0.912712 7.388716 278 1 0 -7.339347 2.687286 7.388716 279 6 0 -11.000681 1.799999 -3.003822 280 1 0 -11.097362 2.688904 -2.363316 281 1 0 -11.097362 0.911094 -2.363316 282 6 0 -12.056502 1.799999 -4.095801 283 1 0 -11.955579 2.687235 -4.728395 284 1 0 -13.057850 1.799999 -3.651607 285 1 0 -11.955579 0.912763 -4.728395 286 6 0 -6.284622 1.799999 -5.710256 287 1 0 -5.683386 0.911215 -5.469795 288 1 0 -5.683386 2.688783 -5.469795 289 6 0 -6.693183 1.799999 -7.173110 290 1 0 -5.803520 1.799999 -7.812119 291 1 0 -7.289887 2.687361 -7.405960 292 1 0 -7.289887 0.912637 -7.405960 293 8 0 2.132613 1.799999 -6.301507 294 8 0 2.367389 1.799999 6.301507 295 6 0 1.180328 1.799999 7.093780 296 1 0 0.576407 0.911257 6.860877 297 1 0 0.576407 2.688741 6.860877 298 6 0 1.605257 1.799999 8.551979 299 1 0 2.204185 0.912435 8.778670 300 1 0 0.723219 1.799999 9.201459 301 1 0 2.204185 2.687563 8.778670 302 6 0 3.319673 1.799999 -7.093780 303 1 0 3.923594 2.688741 -6.860877 304 1 0 3.923594 0.911257 -6.860877 305 6 0 2.894744 1.799999 -8.551979 306 1 0 3.776783 1.799999 -9.201459 307 1 0 2.295817 2.687563 -8.778670 308 1 0 2.295817 0.912435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 5.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495602 -1.800000 -2.140381 2 6 0 -3.718738 -1.800000 -2.835913 3 6 0 -3.713958 -1.800000 -4.238706 4 6 0 -2.502203 -1.800000 -4.941665 5 6 0 -1.286802 -1.800000 -4.252764 6 6 0 -1.282698 -1.800000 -2.840662 7 6 0 -0.052726 -1.800000 -2.120620 8 1 0 -8.363053 -1.800000 -2.457635 9 6 0 -8.403538 -1.800000 -1.375914 10 6 0 -8.411911 -1.800000 1.382692 11 6 0 -9.646016 -1.800000 -0.713356 12 6 0 -7.180334 -1.800000 -0.708299 13 6 0 -7.184504 -1.800000 0.722555 14 6 0 -9.650341 -1.800000 0.712430 15 1 0 -8.378643 -1.800000 2.464721 16 6 0 -10.909117 -1.800000 -1.446231 17 6 0 -13.357985 -1.800000 -2.865938 18 6 0 -10.940691 -1.800000 -2.863997 19 6 0 -12.135073 -1.800000 -0.739702 20 6 0 -13.341519 -1.800000 -1.484508 21 6 0 -12.123405 -1.800000 -3.576081 22 1 0 -10.012044 -1.800000 -3.415872 23 1 0 -14.288172 -1.800000 -0.964070 24 6 0 -12.139635 -1.800000 0.722172 25 6 0 -12.147156 -1.800000 3.558416 26 6 0 -13.350960 -1.800000 1.458963 27 6 0 -10.918371 -1.800000 1.436867 28 6 0 -10.959627 -1.800000 2.854438 29 6 0 -13.376858 -1.800000 2.840232 30 1 0 -14.294021 -1.800000 0.932137 31 1 0 -10.034435 -1.800000 3.412182 32 6 0 -5.967138 -1.800000 -1.449183 33 6 0 -4.944359 -1.800000 -2.107839 34 6 0 -5.974157 -1.800000 1.467957 35 6 0 -4.947274 -1.800000 2.120620 36 6 0 -3.717302 -1.800000 2.840662 37 6 0 -1.286043 -1.800000 4.238706 38 6 0 -3.713198 -1.800000 4.252764 39 6 0 -2.504398 -1.800000 2.140381 40 6 0 -1.281262 -1.800000 2.835913 41 6 0 -2.497798 -1.800000 4.941665 42 1 0 -4.660227 -1.800000 4.777153 43 1 0 -2.507841 -1.800000 1.058210 44 1 0 -0.356331 -1.800000 4.796620 45 1 0 -2.492159 -1.800000 -1.058210 46 1 0 -4.643669 -1.800000 -4.796620 47 1 0 -0.339773 -1.800000 -4.777153 48 6 0 0.974157 -1.800000 -1.467957 49 6 0 -0.055641 -1.800000 2.107839 50 6 0 0.967138 -1.800000 1.449183 51 6 0 2.184504 -1.800000 -0.722555 52 6 0 4.646016 -1.800000 0.713356 53 6 0 2.180334 -1.800000 0.708299 54 6 0 3.411911 -1.800000 -1.382692 55 6 0 4.650341 -1.800000 -0.712430 56 6 0 3.403538 -1.800000 1.375914 57 1 0 3.378643 -1.800000 -2.464721 58 1 0 3.363053 -1.800000 2.457635 59 6 0 5.918371 -1.800000 -1.436867 60 6 0 8.376858 -1.800000 -2.840232 61 6 0 7.139635 -1.800000 -0.722172 62 6 0 5.959627 -1.800000 -2.854438 63 6 0 7.147156 -1.800000 -3.558416 64 6 0 8.350960 -1.800000 -1.458963 65 1 0 5.034435 -1.800000 -3.412182 66 1 0 9.294021 -1.800000 -0.932137 67 6 0 5.909117 -1.800000 1.446231 68 6 0 8.357985 -1.800000 2.865938 69 6 0 5.940691 -1.800000 2.863997 70 6 0 7.135073 -1.800000 0.739702 71 6 0 8.341518 -1.800000 1.484508 72 6 0 7.123405 -1.800000 3.576081 73 1 0 5.012043 -1.800000 3.415872 74 1 0 9.288172 -1.800000 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292 1 0 -7.039888 0.912638 -7.405960 293 8 0 2.382612 1.800000 -6.301507 294 8 0 2.617388 1.800000 6.301507 295 6 0 1.430328 1.800000 7.093780 296 1 0 0.826407 0.911258 6.860877 297 1 0 0.826407 2.688742 6.860877 298 6 0 1.855256 1.800000 8.551979 299 1 0 2.454184 0.912436 8.778670 300 1 0 0.973218 1.800000 9.201459 301 1 0 2.454184 2.687564 8.778670 302 6 0 3.569672 1.800000 -7.093780 303 1 0 4.173593 2.688742 -6.860877 304 1 0 4.173593 0.911258 -6.860877 305 6 0 3.144744 1.800000 -8.551979 306 1 0 4.026782 1.800000 -9.201459 307 1 0 2.545816 2.687564 -8.778670 308 1 0 2.545816 0.912436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 5.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745602 -1.800001 -2.140381 2 6 0 -3.968737 -1.800001 -2.835913 3 6 0 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-14.544021 -1.800001 0.932137 31 1 0 -10.284435 -1.800001 3.412182 32 6 0 -6.217138 -1.800001 -1.449183 33 6 0 -5.194358 -1.800001 -2.107839 34 6 0 -6.224157 -1.800001 1.467957 35 6 0 -5.197274 -1.800001 2.120620 36 6 0 -3.967302 -1.800001 2.840662 37 6 0 -1.536042 -1.800001 4.238706 38 6 0 -3.963197 -1.800001 4.252764 39 6 0 -2.754397 -1.800001 2.140381 40 6 0 -1.531261 -1.800001 2.835913 41 6 0 -2.747797 -1.800001 4.941665 42 1 0 -4.910226 -1.800001 4.777153 43 1 0 -2.757841 -1.800001 1.058210 44 1 0 -0.606330 -1.800001 4.796620 45 1 0 -2.742158 -1.800001 -1.058210 46 1 0 -4.893669 -1.800001 -4.796620 47 1 0 -0.589773 -1.800001 -4.777153 48 6 0 0.724158 -1.800001 -1.467957 49 6 0 -0.305640 -1.800001 2.107839 50 6 0 0.717139 -1.800001 1.449183 51 6 0 1.934504 -1.800001 -0.722555 52 6 0 4.396017 -1.800001 0.713356 53 6 0 1.930334 -1.800001 0.708299 54 6 0 3.161912 -1.800001 -1.382692 55 6 0 4.400341 -1.800001 -0.712430 56 6 0 3.153538 -1.800001 1.375914 57 1 0 3.128643 -1.800001 -2.464721 58 1 0 3.113054 -1.800001 2.457635 59 6 0 5.668372 -1.800001 -1.436867 60 6 0 8.126858 -1.800001 -2.840232 61 6 0 6.889636 -1.800001 -0.722172 62 6 0 5.709628 -1.800001 -2.854438 63 6 0 6.897156 -1.800001 -3.558416 64 6 0 8.100961 -1.800001 -1.458963 65 1 0 4.784436 -1.800001 -3.412182 66 1 0 9.044022 -1.800001 -0.932137 67 6 0 5.659118 -1.800001 1.446231 68 6 0 8.107985 -1.800001 2.865938 69 6 0 5.690691 -1.800001 2.863997 70 6 0 6.885073 -1.800001 0.739702 71 6 0 8.091519 -1.800001 1.484508 72 6 0 6.873405 -1.800001 3.576081 73 1 0 4.762044 -1.800001 3.415872 74 1 0 9.038173 -1.800001 0.964070 75 8 0 9.249701 -1.800001 -3.608075 76 8 0 7.012476 -1.800001 -4.914495 77 6 0 5.822628 -1.800001 -5.699815 78 1 0 5.219598 -0.911189 -5.463404 79 1 0 5.219598 -2.688813 -5.463404 80 6 0 6.240966 -1.800001 -7.160036 81 1 0 6.839349 -2.687288 -7.388716 82 1 0 6.839349 -0.912714 -7.388716 83 1 0 5.355936 -1.800001 -7.805564 84 6 0 10.519753 -1.800001 -2.960950 85 1 0 10.611216 -2.688861 -2.319635 86 1 0 10.611216 -0.911141 -2.319635 87 6 0 11.584223 -1.800001 -4.044410 88 1 0 12.581950 -1.800001 -3.592147 89 1 0 11.488537 -0.912744 -4.677817 90 1 0 11.488537 -2.687258 -4.677817 91 8 0 6.980151 -1.800001 4.932243 92 8 0 9.225809 -1.800001 3.641150 93 6 0 5.784624 -1.800001 5.710256 94 1 0 5.183388 -2.688785 5.469795 95 1 0 5.183388 -0.911217 5.469795 96 6 0 10.500682 -1.800001 3.003822 97 1 0 10.597363 -0.911096 2.363316 98 1 0 10.597363 -2.688906 2.363316 99 6 0 11.556503 -1.800001 4.095801 100 1 0 12.557851 -1.800001 3.651607 101 1 0 11.455580 -2.687237 4.728395 102 1 0 11.455580 -0.912765 4.728395 103 6 0 6.193185 -1.800001 7.173110 104 1 0 6.789888 -2.687363 7.405960 105 1 0 5.303522 -1.800001 7.812119 106 1 0 6.789888 -0.912639 7.405960 107 8 0 -12.480149 -1.800001 -4.932243 108 8 0 -14.725807 -1.800001 -3.641150 109 8 0 -12.512475 -1.800001 4.914495 110 8 0 -14.749700 -1.800001 3.608074 111 6 0 -16.019752 -1.800001 2.960950 112 1 0 -16.111215 -2.688861 2.319635 113 1 0 -16.111215 -0.911141 2.319635 114 6 0 -11.322627 -1.800001 5.699815 115 1 0 -10.719597 -2.688813 5.463404 116 1 0 -10.719597 -0.911189 5.463404 117 6 0 -17.084222 -1.800001 4.044410 118 1 0 -16.988536 -2.687258 4.677817 119 1 0 -18.081949 -1.800001 3.592147 120 1 0 -16.988536 -0.912744 4.677817 121 6 0 -11.740965 -1.800001 7.160036 122 1 0 -10.855934 -1.800001 7.805564 123 1 0 -12.339347 -2.687288 7.388716 124 1 0 -12.339347 -0.912714 7.388716 125 6 0 -16.000681 -1.800001 -3.003822 126 1 0 -16.097362 -0.911096 -2.363316 127 1 0 -16.097362 -2.688906 -2.363316 128 6 0 -17.056502 -1.800001 -4.095801 129 1 0 -16.955579 -0.912765 -4.728395 130 1 0 -18.057850 -1.800001 -3.651607 131 1 0 -16.955579 -2.687237 -4.728395 132 6 0 -11.284622 -1.800001 -5.710256 133 1 0 -10.683386 -2.688785 -5.469795 134 1 0 -10.683386 -0.911217 -5.469795 135 6 0 -11.693183 -1.800001 -7.173110 136 1 0 -10.803520 -1.800001 -7.812119 137 1 0 -12.289887 -0.912639 -7.405960 138 1 0 -12.289887 -2.687363 -7.405960 139 8 0 -2.867387 -1.800001 -6.301507 140 8 0 -2.632611 -1.800001 6.301507 141 6 0 -3.819672 -1.800001 7.093780 142 1 0 -4.423593 -2.688743 6.860877 143 1 0 -4.423593 -0.911259 6.860877 144 6 0 -3.394743 -1.800001 8.551979 145 1 0 -2.795815 -2.687565 8.778670 146 1 0 -4.276781 -1.800001 9.201459 147 1 0 -2.795815 -0.912437 8.778670 148 6 0 -1.680327 -1.800001 -7.093780 149 1 0 -1.076406 -0.911259 -6.860877 150 1 0 -1.076406 -2.688743 -6.860877 151 6 0 -2.105256 -1.800001 -8.551979 152 1 0 -1.223217 -1.800001 -9.201459 153 1 0 -2.704184 -0.912437 -8.778670 154 1 0 -2.704184 -2.687565 -8.778670 155 6 0 2.754397 1.800001 -2.140381 156 6 0 1.531261 1.800001 -2.835913 157 6 0 1.536042 1.800001 -4.238706 158 6 0 2.747797 1.800001 -4.941665 159 6 0 3.963197 1.800001 -4.252764 160 6 0 3.967302 1.800001 -2.840662 161 6 0 5.197274 1.800001 -2.120620 162 1 0 -3.113054 1.800001 -2.457635 163 6 0 -3.153538 1.800001 -1.375914 164 6 0 -3.161912 1.800001 1.382692 165 6 0 -4.396017 1.800001 -0.713356 166 6 0 -1.930334 1.800001 -0.708299 167 6 0 -1.934504 1.800001 0.722555 168 6 0 -4.400341 1.800001 0.712430 169 1 0 -3.128643 1.800001 2.464721 170 6 0 -5.659118 1.800001 -1.446231 171 6 0 -8.107985 1.800001 -2.865938 172 6 0 -5.690691 1.800001 -2.863997 173 6 0 -6.885073 1.800001 -0.739702 174 6 0 -8.091519 1.800001 -1.484508 175 6 0 -6.873405 1.800001 -3.576081 176 1 0 -4.762044 1.800001 -3.415872 177 1 0 -9.038173 1.800001 -0.964070 178 6 0 -6.889636 1.800001 0.722172 179 6 0 -6.897156 1.800001 3.558416 180 6 0 -8.100961 1.800001 1.458963 181 6 0 -5.668372 1.800001 1.436867 182 6 0 -5.709628 1.800001 2.854438 183 6 0 -8.126858 1.800001 2.840232 184 1 0 -9.044022 1.800001 0.932137 185 1 0 -4.784436 1.800001 3.412182 186 6 0 -0.717139 1.800001 -1.449183 187 6 0 0.305640 1.800001 -2.107839 188 6 0 -0.724158 1.800001 1.467957 189 6 0 0.302725 1.800001 2.120620 190 6 0 1.532697 1.800001 2.840662 191 6 0 3.963957 1.800001 4.238706 192 6 0 1.536801 1.800001 4.252764 193 6 0 2.745602 1.800001 2.140381 194 6 0 3.968737 1.800001 2.835913 195 6 0 2.752202 1.800001 4.941665 196 1 0 0.589773 1.800001 4.777153 197 1 0 2.742158 1.800001 1.058210 198 1 0 4.893669 1.800001 4.796620 199 1 0 2.757841 1.800001 -1.058210 200 1 0 0.606330 1.800001 -4.796620 201 1 0 4.910226 1.800001 -4.777153 202 6 0 6.224157 1.800001 -1.467957 203 6 0 5.194358 1.800001 2.107839 204 6 0 6.217138 1.800001 1.449183 205 6 0 7.434503 1.800001 -0.722555 206 6 0 9.896016 1.800001 0.713356 207 6 0 7.430333 1.800001 0.708299 208 6 0 8.661910 1.800001 -1.382692 209 6 0 9.900340 1.800001 -0.712430 210 6 0 8.653537 1.800001 1.375914 211 1 0 8.628642 1.800001 -2.464721 212 1 0 8.613052 1.800001 2.457635 213 6 0 11.168371 1.800001 -1.436867 214 6 0 13.626857 1.800001 -2.840232 215 6 0 12.389634 1.800001 -0.722172 216 6 0 11.209626 1.800001 -2.854438 217 6 0 12.397155 1.800001 -3.558416 218 6 0 13.600960 1.800001 -1.458963 219 1 0 10.284435 1.800001 -3.412182 220 1 0 14.544021 1.800001 -0.932137 221 6 0 11.159116 1.800001 1.446231 222 6 0 13.607984 1.800001 2.865938 223 6 0 11.190690 1.800001 2.863997 224 6 0 12.385072 1.800001 0.739702 225 6 0 13.591518 1.800001 1.484508 226 6 0 12.373404 1.800001 3.576081 227 1 0 10.262043 1.800001 3.415872 228 1 0 14.538172 1.800001 0.964070 229 8 0 14.749700 1.800001 -3.608074 230 8 0 12.512475 1.800001 -4.914495 231 6 0 11.322627 1.800001 -5.699815 232 1 0 10.719597 2.688813 -5.463404 233 1 0 10.719597 0.911189 -5.463404 234 6 0 11.740965 1.800001 -7.160036 235 1 0 12.339347 0.912714 -7.388716 236 1 0 12.339347 2.687288 -7.388716 237 1 0 10.855934 1.800001 -7.805564 238 6 0 16.019752 1.800001 -2.960950 239 1 0 16.111215 0.911141 -2.319635 240 1 0 16.111215 2.688861 -2.319635 241 6 0 17.084222 1.800001 -4.044410 242 1 0 18.081949 1.800001 -3.592147 243 1 0 16.988536 2.687258 -4.677817 244 1 0 16.988536 0.912744 -4.677817 245 8 0 12.480149 1.800001 4.932243 246 8 0 14.725807 1.800001 3.641150 247 6 0 11.284622 1.800001 5.710256 248 1 0 10.683386 0.911217 5.469795 249 1 0 10.683386 2.688785 5.469795 250 6 0 16.000681 1.800001 3.003822 251 1 0 16.097362 2.688906 2.363316 252 1 0 16.097362 0.911096 2.363316 253 6 0 17.056502 1.800001 4.095801 254 1 0 18.057850 1.800001 3.651607 255 1 0 16.955579 0.912765 4.728395 256 1 0 16.955579 2.687237 4.728395 257 6 0 11.693183 1.800001 7.173110 258 1 0 12.289887 0.912639 7.405960 259 1 0 10.803520 1.800001 7.812119 260 1 0 12.289887 2.687363 7.405960 261 8 0 -6.980151 1.800001 -4.932243 262 8 0 -9.225809 1.800001 -3.641150 263 8 0 -7.012476 1.800001 4.914495 264 8 0 -9.249701 1.800001 3.608075 265 6 0 -10.519753 1.800001 2.960950 266 1 0 -10.611216 0.911141 2.319635 267 1 0 -10.611216 2.688861 2.319635 268 6 0 -5.822628 1.800001 5.699815 269 1 0 -5.219598 0.911189 5.463404 270 1 0 -5.219598 2.688813 5.463404 271 6 0 -11.584223 1.800001 4.044410 272 1 0 -11.488537 0.912744 4.677817 273 1 0 -12.581950 1.800001 3.592147 274 1 0 -11.488537 2.687258 4.677817 275 6 0 -6.240966 1.800001 7.160036 276 1 0 -5.355936 1.800001 7.805564 277 1 0 -6.839349 0.912714 7.388716 278 1 0 -6.839349 2.687288 7.388716 279 6 0 -10.500682 1.800001 -3.003822 280 1 0 -10.597363 2.688906 -2.363316 281 1 0 -10.597363 0.911096 -2.363316 282 6 0 -11.556503 1.800001 -4.095801 283 1 0 -11.455580 2.687237 -4.728395 284 1 0 -12.557851 1.800001 -3.651607 285 1 0 -11.455580 0.912765 -4.728395 286 6 0 -5.784624 1.800001 -5.710256 287 1 0 -5.183388 0.911217 -5.469795 288 1 0 -5.183388 2.688785 -5.469795 289 6 0 -6.193185 1.800001 -7.173110 290 1 0 -5.303522 1.800001 -7.812119 291 1 0 -6.789888 2.687363 -7.405960 292 1 0 -6.789888 0.912639 -7.405960 293 8 0 2.632611 1.800001 -6.301507 294 8 0 2.867387 1.800001 6.301507 295 6 0 1.680327 1.800001 7.093780 296 1 0 1.076406 0.911259 6.860877 297 1 0 1.076406 2.688743 6.860877 298 6 0 2.105256 1.800001 8.551979 299 1 0 2.704184 0.912437 8.778670 300 1 0 1.223217 1.800001 9.201459 301 1 0 2.704184 2.687565 8.778670 302 6 0 3.819672 1.800001 -7.093780 303 1 0 4.423593 2.688743 -6.860877 304 1 0 4.423593 0.911259 -6.860877 305 6 0 3.394743 1.800001 -8.551979 306 1 0 4.276781 1.800001 -9.201459 307 1 0 2.795815 2.687565 -8.778670 308 1 0 2.795815 0.912437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 6.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995601 -1.800001 -2.140381 2 6 0 -4.218737 -1.800001 -2.835913 3 6 0 -4.213956 -1.800001 -4.238706 4 6 0 -3.002201 -1.800001 -4.941665 5 6 0 -1.786801 -1.800001 -4.252764 6 6 0 -1.782697 -1.800001 -2.840662 7 6 0 -0.552725 -1.800001 -2.120620 8 1 0 -8.863052 -1.800001 -2.457635 9 6 0 -8.903537 -1.800001 -1.375914 10 6 0 -8.911910 -1.800001 1.382692 11 6 0 -10.146015 -1.800001 -0.713356 12 6 0 -7.680333 -1.800001 -0.708299 13 6 0 -7.684503 -1.800001 0.722555 14 6 0 -10.150340 -1.800001 0.712430 15 1 0 -8.878642 -1.800001 2.464721 16 6 0 -11.409116 -1.800001 -1.446231 17 6 0 -13.857984 -1.800001 -2.865938 18 6 0 -11.440690 -1.800001 -2.863997 19 6 0 -12.635072 -1.800001 -0.739702 20 6 0 -13.841518 -1.800001 -1.484508 21 6 0 -12.623404 -1.800001 -3.576081 22 1 0 -10.512042 -1.800001 -3.415872 23 1 0 -14.788171 -1.800001 -0.964070 24 6 0 -12.639634 -1.800001 0.722172 25 6 0 -12.647155 -1.800001 3.558416 26 6 0 -13.850959 -1.800001 1.458963 27 6 0 -11.418370 -1.800001 1.436867 28 6 0 -11.459626 -1.800001 2.854438 29 6 0 -13.876857 -1.800001 2.840232 30 1 0 -14.794020 -1.800001 0.932137 31 1 0 -10.534434 -1.800001 3.412182 32 6 0 -6.467137 -1.800001 -1.449183 33 6 0 -5.444358 -1.800001 -2.107839 34 6 0 -6.474156 -1.800001 1.467957 35 6 0 -5.447273 -1.800001 2.120620 36 6 0 -4.217301 -1.800001 2.840662 37 6 0 -1.786042 -1.800001 4.238706 38 6 0 -4.213197 -1.800001 4.252764 39 6 0 -3.004397 -1.800001 2.140381 40 6 0 -1.781261 -1.800001 2.835913 41 6 0 -2.997797 -1.800001 4.941665 42 1 0 -5.160226 -1.800001 4.777153 43 1 0 -3.007840 -1.800001 1.058210 44 1 0 -0.856330 -1.800001 4.796620 45 1 0 -2.992158 -1.800001 -1.058210 46 1 0 -5.143668 -1.800001 -4.796620 47 1 0 -0.839772 -1.800001 -4.777153 48 6 0 0.474158 -1.800001 -1.467957 49 6 0 -0.555640 -1.800001 2.107839 50 6 0 0.467139 -1.800001 1.449183 51 6 0 1.684505 -1.800001 -0.722555 52 6 0 4.146017 -1.800001 0.713356 53 6 0 1.680335 -1.800001 0.708299 54 6 0 2.911912 -1.800001 -1.382692 55 6 0 4.150342 -1.800001 -0.712430 56 6 0 2.903539 -1.800001 1.375914 57 1 0 2.878644 -1.800001 -2.464721 58 1 0 2.863054 -1.800001 2.457635 59 6 0 5.418372 -1.800001 -1.436867 60 6 0 7.876859 -1.800001 -2.840232 61 6 0 6.639636 -1.800001 -0.722172 62 6 0 5.459628 -1.800001 -2.854438 63 6 0 6.647157 -1.800001 -3.558416 64 6 0 7.850961 -1.800001 -1.458963 65 1 0 4.534436 -1.800001 -3.412182 66 1 0 8.794022 -1.800001 -0.932137 67 6 0 5.409118 -1.800001 1.446231 68 6 0 7.857986 -1.800001 2.865938 69 6 0 5.440692 -1.800001 2.863997 70 6 0 6.635074 -1.800001 0.739702 71 6 0 7.841520 -1.800001 1.484508 72 6 0 6.623406 -1.800001 3.576081 73 1 0 4.512045 -1.800001 3.415872 74 1 0 8.788173 -1.800001 0.964070 75 8 0 8.999702 -1.800001 -3.608075 76 8 0 6.762477 -1.800001 -4.914495 77 6 0 5.572629 -1.800001 -5.699815 78 1 0 4.969599 -0.911189 -5.463404 79 1 0 4.969599 -2.688813 -5.463404 80 6 0 5.990966 -1.800001 -7.160036 81 1 0 6.589349 -2.687288 -7.388716 82 1 0 6.589349 -0.912714 -7.388716 83 1 0 5.105936 -1.800001 -7.805564 84 6 0 10.269754 -1.800001 -2.960950 85 1 0 10.361217 -2.688861 -2.319635 86 1 0 10.361217 -0.911141 -2.319635 87 6 0 11.334224 -1.800001 -4.044410 88 1 0 12.331951 -1.800001 -3.592147 89 1 0 11.238538 -0.912744 -4.677817 90 1 0 11.238538 -2.687258 -4.677817 91 8 0 6.730151 -1.800001 4.932243 92 8 0 8.975809 -1.800001 3.641150 93 6 0 5.534624 -1.800001 5.710256 94 1 0 4.933388 -2.688785 5.469795 95 1 0 4.933388 -0.911217 5.469795 96 6 0 10.250682 -1.800001 3.003822 97 1 0 10.347363 -0.911096 2.363316 98 1 0 10.347363 -2.688906 2.363316 99 6 0 11.306503 -1.800001 4.095801 100 1 0 12.307852 -1.800001 3.651607 101 1 0 11.205580 -2.687237 4.728395 102 1 0 11.205580 -0.912765 4.728395 103 6 0 5.943185 -1.800001 7.173110 104 1 0 6.539889 -2.687363 7.405960 105 1 0 5.053522 -1.800001 7.812119 106 1 0 6.539889 -0.912639 7.405960 107 8 0 -12.730149 -1.800001 -4.932243 108 8 0 -14.975807 -1.800001 -3.641150 109 8 0 -12.762475 -1.800001 4.914495 110 8 0 -14.999700 -1.800001 3.608074 111 6 0 -16.269752 -1.800001 2.960950 112 1 0 -16.361215 -2.688861 2.319635 113 1 0 -16.361215 -0.911141 2.319635 114 6 0 -11.572626 -1.800001 5.699815 115 1 0 -10.969597 -2.688813 5.463404 116 1 0 -10.969597 -0.911189 5.463404 117 6 0 -17.334222 -1.800001 4.044410 118 1 0 -17.238536 -2.687258 4.677817 119 1 0 -18.331949 -1.800001 3.592147 120 1 0 -17.238536 -0.912744 4.677817 121 6 0 -11.990964 -1.800001 7.160036 122 1 0 -11.105934 -1.800001 7.805564 123 1 0 -12.589347 -2.687288 7.388716 124 1 0 -12.589347 -0.912714 7.388716 125 6 0 -16.250680 -1.800001 -3.003822 126 1 0 -16.347361 -0.911096 -2.363316 127 1 0 -16.347361 -2.688906 -2.363316 128 6 0 -17.306501 -1.800001 -4.095801 129 1 0 -17.205578 -0.912765 -4.728395 130 1 0 -18.307850 -1.800001 -3.651607 131 1 0 -17.205578 -2.687237 -4.728395 132 6 0 -11.534622 -1.800001 -5.710256 133 1 0 -10.933386 -2.688785 -5.469795 134 1 0 -10.933386 -0.911217 -5.469795 135 6 0 -11.943183 -1.800001 -7.173110 136 1 0 -11.053520 -1.800001 -7.812119 137 1 0 -12.539887 -0.912639 -7.405960 138 1 0 -12.539887 -2.687363 -7.405960 139 8 0 -3.117387 -1.800001 -6.301507 140 8 0 -2.882611 -1.800001 6.301507 141 6 0 -4.069671 -1.800001 7.093780 142 1 0 -4.673592 -2.688743 6.860877 143 1 0 -4.673592 -0.911259 6.860877 144 6 0 -3.644743 -1.800001 8.551979 145 1 0 -3.045815 -2.687565 8.778670 146 1 0 -4.526781 -1.800001 9.201459 147 1 0 -3.045815 -0.912437 8.778670 148 6 0 -1.930327 -1.800001 -7.093780 149 1 0 -1.326406 -0.911259 -6.860877 150 1 0 -1.326406 -2.688743 -6.860877 151 6 0 -2.355255 -1.800001 -8.551979 152 1 0 -1.473217 -1.800001 -9.201459 153 1 0 -2.954183 -0.912437 -8.778670 154 1 0 -2.954183 -2.687565 -8.778670 155 6 0 3.004397 1.800001 -2.140381 156 6 0 1.781261 1.800001 -2.835913 157 6 0 1.786042 1.800001 -4.238706 158 6 0 2.997797 1.800001 -4.941665 159 6 0 4.213197 1.800001 -4.252764 160 6 0 4.217301 1.800001 -2.840662 161 6 0 5.447273 1.800001 -2.120620 162 1 0 -2.863054 1.800001 -2.457635 163 6 0 -2.903539 1.800001 -1.375914 164 6 0 -2.911912 1.800001 1.382692 165 6 0 -4.146017 1.800001 -0.713356 166 6 0 -1.680335 1.800001 -0.708299 167 6 0 -1.684505 1.800001 0.722555 168 6 0 -4.150342 1.800001 0.712430 169 1 0 -2.878644 1.800001 2.464721 170 6 0 -5.409118 1.800001 -1.446231 171 6 0 -7.857986 1.800001 -2.865938 172 6 0 -5.440692 1.800001 -2.863997 173 6 0 -6.635074 1.800001 -0.739702 174 6 0 -7.841520 1.800001 -1.484508 175 6 0 -6.623406 1.800001 -3.576081 176 1 0 -4.512045 1.800001 -3.415872 177 1 0 -8.788173 1.800001 -0.964070 178 6 0 -6.639636 1.800001 0.722172 179 6 0 -6.647157 1.800001 3.558416 180 6 0 -7.850961 1.800001 1.458963 181 6 0 -5.418372 1.800001 1.436867 182 6 0 -5.459628 1.800001 2.854438 183 6 0 -7.876859 1.800001 2.840232 184 1 0 -8.794022 1.800001 0.932137 185 1 0 -4.534436 1.800001 3.412182 186 6 0 -0.467139 1.800001 -1.449183 187 6 0 0.555640 1.800001 -2.107839 188 6 0 -0.474158 1.800001 1.467957 189 6 0 0.552725 1.800001 2.120620 190 6 0 1.782697 1.800001 2.840662 191 6 0 4.213956 1.800001 4.238706 192 6 0 1.786801 1.800001 4.252764 193 6 0 2.995601 1.800001 2.140381 194 6 0 4.218737 1.800001 2.835913 195 6 0 3.002201 1.800001 4.941665 196 1 0 0.839772 1.800001 4.777153 197 1 0 2.992158 1.800001 1.058210 198 1 0 5.143668 1.800001 4.796620 199 1 0 3.007840 1.800001 -1.058210 200 1 0 0.856330 1.800001 -4.796620 201 1 0 5.160226 1.800001 -4.777153 202 6 0 6.474156 1.800001 -1.467957 203 6 0 5.444358 1.800001 2.107839 204 6 0 6.467137 1.800001 1.449183 205 6 0 7.684503 1.800001 -0.722555 206 6 0 10.146015 1.800001 0.713356 207 6 0 7.680333 1.800001 0.708299 208 6 0 8.911910 1.800001 -1.382692 209 6 0 10.150340 1.800001 -0.712430 210 6 0 8.903537 1.800001 1.375914 211 1 0 8.878642 1.800001 -2.464721 212 1 0 8.863052 1.800001 2.457635 213 6 0 11.418370 1.800001 -1.436867 214 6 0 13.876857 1.800001 -2.840232 215 6 0 12.639634 1.800001 -0.722172 216 6 0 11.459626 1.800001 -2.854438 217 6 0 12.647155 1.800001 -3.558416 218 6 0 13.850959 1.800001 -1.458963 219 1 0 10.534434 1.800001 -3.412182 220 1 0 14.794020 1.800001 -0.932137 221 6 0 11.409116 1.800001 1.446231 222 6 0 13.857984 1.800001 2.865938 223 6 0 11.440690 1.800001 2.863997 224 6 0 12.635072 1.800001 0.739702 225 6 0 13.841518 1.800001 1.484508 226 6 0 12.623404 1.800001 3.576081 227 1 0 10.512042 1.800001 3.415872 228 1 0 14.788171 1.800001 0.964070 229 8 0 14.999700 1.800001 -3.608074 230 8 0 12.762475 1.800001 -4.914495 231 6 0 11.572626 1.800001 -5.699815 232 1 0 10.969597 2.688813 -5.463404 233 1 0 10.969597 0.911189 -5.463404 234 6 0 11.990964 1.800001 -7.160036 235 1 0 12.589347 0.912714 -7.388716 236 1 0 12.589347 2.687288 -7.388716 237 1 0 11.105934 1.800001 -7.805564 238 6 0 16.269752 1.800001 -2.960950 239 1 0 16.361215 0.911141 -2.319635 240 1 0 16.361215 2.688861 -2.319635 241 6 0 17.334222 1.800001 -4.044410 242 1 0 18.331949 1.800001 -3.592147 243 1 0 17.238536 2.687258 -4.677817 244 1 0 17.238536 0.912744 -4.677817 245 8 0 12.730149 1.800001 4.932243 246 8 0 14.975807 1.800001 3.641150 247 6 0 11.534622 1.800001 5.710256 248 1 0 10.933386 0.911217 5.469795 249 1 0 10.933386 2.688785 5.469795 250 6 0 16.250680 1.800001 3.003822 251 1 0 16.347361 2.688906 2.363316 252 1 0 16.347361 0.911096 2.363316 253 6 0 17.306501 1.800001 4.095801 254 1 0 18.307850 1.800001 3.651607 255 1 0 17.205578 0.912765 4.728395 256 1 0 17.205578 2.687237 4.728395 257 6 0 11.943183 1.800001 7.173110 258 1 0 12.539887 0.912639 7.405960 259 1 0 11.053520 1.800001 7.812119 260 1 0 12.539887 2.687363 7.405960 261 8 0 -6.730151 1.800001 -4.932243 262 8 0 -8.975809 1.800001 -3.641150 263 8 0 -6.762477 1.800001 4.914495 264 8 0 -8.999702 1.800001 3.608075 265 6 0 -10.269754 1.800001 2.960950 266 1 0 -10.361217 0.911141 2.319635 267 1 0 -10.361217 2.688861 2.319635 268 6 0 -5.572629 1.800001 5.699815 269 1 0 -4.969599 0.911189 5.463404 270 1 0 -4.969599 2.688813 5.463404 271 6 0 -11.334224 1.800001 4.044410 272 1 0 -11.238538 0.912744 4.677817 273 1 0 -12.331951 1.800001 3.592147 274 1 0 -11.238538 2.687258 4.677817 275 6 0 -5.990966 1.800001 7.160036 276 1 0 -5.105936 1.800001 7.805564 277 1 0 -6.589349 0.912714 7.388716 278 1 0 -6.589349 2.687288 7.388716 279 6 0 -10.250682 1.800001 -3.003822 280 1 0 -10.347363 2.688906 -2.363316 281 1 0 -10.347363 0.911096 -2.363316 282 6 0 -11.306503 1.800001 -4.095801 283 1 0 -11.205580 2.687237 -4.728395 284 1 0 -12.307852 1.800001 -3.651607 285 1 0 -11.205580 0.912765 -4.728395 286 6 0 -5.534624 1.800001 -5.710256 287 1 0 -4.933388 0.911217 -5.469795 288 1 0 -4.933388 2.688785 -5.469795 289 6 0 -5.943185 1.800001 -7.173110 290 1 0 -5.053522 1.800001 -7.812119 291 1 0 -6.539889 2.687363 -7.405960 292 1 0 -6.539889 0.912639 -7.405960 293 8 0 2.882611 1.800001 -6.301507 294 8 0 3.117387 1.800001 6.301507 295 6 0 1.930327 1.800001 7.093780 296 1 0 1.326406 0.911259 6.860877 297 1 0 1.326406 2.688743 6.860877 298 6 0 2.355255 1.800001 8.551979 299 1 0 2.954183 0.912437 8.778670 300 1 0 1.473217 1.800001 9.201459 301 1 0 2.954183 2.687565 8.778670 302 6 0 4.069671 1.800001 -7.093780 303 1 0 4.673592 2.688743 -6.860877 304 1 0 4.673592 0.911259 -6.860877 305 6 0 3.644743 1.800001 -8.551979 306 1 0 4.526781 1.800001 -9.201459 307 1 0 3.045815 2.687565 -8.778670 308 1 0 3.045815 0.912437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.7 long axis 0.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140320 -0.016833 1.850000 2 6 0 -2.842946 1.202241 1.850000 3 6 0 -4.245688 1.189310 1.850000 4 6 0 -4.941595 -0.026509 1.850000 5 6 0 -4.245643 -1.237886 1.850000 6 6 0 -2.833541 -1.233786 1.850000 7 6 0 -2.106366 -2.459554 1.850000 8 1 0 -2.491658 5.848675 1.850000 9 6 0 -1.410191 5.895444 1.850000 10 6 0 1.348320 5.919845 1.850000 11 6 0 -0.754863 7.141751 1.850000 12 6 0 -0.735480 4.676139 1.850000 13 6 0 0.695325 4.688623 1.850000 14 6 0 0.670874 7.154359 1.850000 15 1 0 2.430524 5.892864 1.850000 16 6 0 -1.495064 8.400572 1.850000 17 6 0 -2.928976 10.841150 1.850000 18 6 0 -2.912989 8.423908 1.850000 19 6 0 -0.795670 9.630612 1.850000 20 6 0 -1.547473 10.832710 1.850000 21 6 0 -3.631933 9.602465 1.850000 22 1 0 -3.459460 7.492070 1.850000 23 1 0 -1.032544 11.782372 1.850000 24 6 0 0.666153 9.643668 1.850000 25 6 0 3.502305 9.667668 1.850000 26 6 0 1.395894 10.859254 1.850000 27 6 0 1.387932 8.426578 1.850000 28 6 0 2.805239 8.476069 1.850000 29 6 0 2.776988 10.893176 1.850000 30 1 0 0.863597 11.799238 1.850000 31 1 0 3.368349 7.554133 1.850000 32 6 0 -1.469303 3.458660 1.850000 33 6 0 -2.122006 2.432071 1.850000 34 6 0 1.447747 3.482628 1.850000 35 6 0 2.106366 2.459554 1.850000 36 6 0 2.833541 1.233786 1.850000 37 6 0 4.245688 -1.189310 1.850000 38 6 0 4.245643 1.237886 1.850000 39 6 0 2.140320 0.016833 1.850000 40 6 0 2.842946 -1.202241 1.850000 41 6 0 4.941595 0.026509 1.850000 42 1 0 4.764522 2.187946 1.850000 43 1 0 1.058147 0.013990 1.850000 44 1 0 4.808994 -2.115764 1.850000 45 1 0 -1.058147 -0.013990 1.850000 46 1 0 -4.808994 2.115764 1.850000 47 1 0 -4.764522 -2.187946 1.850000 48 6 0 -1.447747 -3.482628 1.850000 49 6 0 2.122006 -2.432071 1.850000 50 6 0 1.469303 -3.458660 1.850000 51 6 0 -0.695325 -4.688623 1.850000 52 6 0 0.754863 -7.141751 1.850000 53 6 0 0.735480 -4.676139 1.850000 54 6 0 -1.348320 -5.919845 1.850000 55 6 0 -0.670874 -7.154359 1.850000 56 6 0 1.410191 -5.895444 1.850000 57 1 0 -2.430524 -5.892864 1.850000 58 1 0 2.491658 -5.848675 1.850000 59 6 0 -1.387932 -8.426578 1.850000 60 6 0 -2.776988 -10.893176 1.850000 61 6 0 -0.666153 -9.643668 1.850000 62 6 0 -2.805239 -8.476069 1.850000 63 6 0 -3.502305 -9.667668 1.850000 64 6 0 -1.395894 -10.859254 1.850000 65 1 0 -3.368349 -7.554133 1.850000 66 1 0 -0.863597 -11.799238 1.850000 67 6 0 1.495064 -8.400572 1.850000 68 6 0 2.928976 -10.841150 1.850000 69 6 0 2.912989 -8.423908 1.850000 70 6 0 0.795670 -9.630612 1.850000 71 6 0 1.547473 -10.832710 1.850000 72 6 0 3.631933 -9.602465 1.850000 73 1 0 3.459460 -7.492070 1.850000 74 1 0 1.032544 -11.782372 1.850000 75 8 0 -3.538294 -12.020461 1.850000 76 8 0 -4.857691 -9.790865 1.850000 77 6 0 -5.649911 -8.605599 1.850000 78 1 0 -5.417007 -8.001206 0.961188 79 1 0 -5.417007 -8.001206 2.738812 80 6 0 -7.107676 -9.032414 1.850000 81 1 0 -7.332876 -9.632115 2.737287 82 1 0 -7.332876 -9.632115 0.962713 83 1 0 -7.758336 -8.151149 1.850000 84 6 0 -2.883802 -13.286732 1.850000 85 1 0 -2.241966 -13.374467 2.738860 86 1 0 -2.241966 -13.374467 0.961140 87 6 0 -3.961058 -14.357479 1.850000 88 1 0 -3.503007 -15.352562 1.850000 89 1 0 -4.595011 -14.265475 0.962743 90 1 0 -4.595011 -14.265475 2.737257 91 8 0 4.988693 -9.701329 1.850000 92 8 0 3.710670 -11.954451 1.850000 93 6 0 5.759747 -8.501302 1.850000 94 1 0 5.515797 -7.901473 2.738784 95 1 0 5.515797 -7.901473 0.961216 96 6 0 3.080759 -13.233005 1.850000 97 1 0 2.440826 -13.333406 0.961095 98 1 0 2.440826 -13.333406 2.738905 99 6 0 4.178854 -14.282464 1.850000 100 1 0 3.740485 -15.286376 1.850000 101 1 0 4.810851 -14.177867 2.737236 102 1 0 4.810851 -14.177867 0.962764 103 6 0 7.224949 -8.901357 1.850000 104 1 0 7.461262 -9.496697 2.737362 105 1 0 7.858779 -8.007996 1.850000 106 1 0 7.461262 -9.496697 0.962638 107 8 0 -4.988693 9.701329 1.850000 108 8 0 -3.710670 11.954451 1.850000 109 8 0 4.857691 9.790865 1.850000 110 8 0 3.538294 12.020461 1.850000 111 6 0 2.883802 13.286732 1.850000 112 1 0 2.241966 13.374467 2.738860 113 1 0 2.241966 13.374467 0.961140 114 6 0 5.649911 8.605599 1.850000 115 1 0 5.417007 8.001206 2.738812 116 1 0 5.417007 8.001206 0.961188 117 6 0 3.961058 14.357479 1.850000 118 1 0 4.595011 14.265475 2.737257 119 1 0 3.503007 15.352562 1.850000 120 1 0 4.595011 14.265475 0.962743 121 6 0 7.107676 9.032414 1.850000 122 1 0 7.758336 8.151149 1.850000 123 1 0 7.332876 9.632115 2.737287 124 1 0 7.332876 9.632115 0.962713 125 6 0 -3.080759 13.233005 1.850000 126 1 0 -2.440826 13.333406 0.961095 127 1 0 -2.440826 13.333406 2.738905 128 6 0 -4.178854 14.282464 1.850000 129 1 0 -4.810851 14.177867 0.962764 130 1 0 -3.740485 15.286376 1.850000 131 1 0 -4.810851 14.177867 2.737236 132 6 0 -5.759747 8.501302 1.850000 133 1 0 -5.515797 7.901473 2.738784 134 1 0 -5.515797 7.901473 0.961216 135 6 0 -7.224949 8.901357 1.850000 136 1 0 -7.858779 8.007996 1.850000 137 1 0 -7.461262 9.496697 0.962638 138 1 0 -7.461262 9.496697 2.737362 139 8 0 -6.302082 0.080774 1.850000 140 8 0 6.302082 -0.080774 1.850000 141 6 0 7.087446 1.110870 1.850000 142 1 0 6.851037 1.713427 2.738742 143 1 0 6.851037 1.713427 0.961258 144 6 0 8.548088 0.694421 1.850000 145 1 0 8.778255 0.096820 2.737564 146 1 0 9.192433 1.580218 1.850000 147 1 0 8.778255 0.096820 0.962436 148 6 0 -7.087446 -1.110870 1.850000 149 1 0 -6.851037 -1.713427 0.961258 150 1 0 -6.851037 -1.713427 2.738742 151 6 0 -8.548088 -0.694421 1.850000 152 1 0 -9.192433 -1.580218 1.850000 153 1 0 -8.778255 -0.096820 0.962436 154 1 0 -8.778255 -0.096820 2.737564 155 6 0 -2.140320 -0.016833 -1.850000 156 6 0 -2.842946 1.202241 -1.850000 157 6 0 -4.245688 1.189310 -1.850000 158 6 0 -4.941595 -0.026509 -1.850000 159 6 0 -4.245643 -1.237886 -1.850000 160 6 0 -2.833541 -1.233786 -1.850000 161 6 0 -2.106366 -2.459554 -1.850000 162 1 0 -2.491658 5.848675 -1.850000 163 6 0 -1.410191 5.895444 -1.850000 164 6 0 1.348320 5.919845 -1.850000 165 6 0 -0.754863 7.141751 -1.850000 166 6 0 -0.735480 4.676139 -1.850000 167 6 0 0.695325 4.688623 -1.850000 168 6 0 0.670874 7.154359 -1.850000 169 1 0 2.430524 5.892864 -1.850000 170 6 0 -1.495064 8.400572 -1.850000 171 6 0 -2.928976 10.841150 -1.850000 172 6 0 -2.912989 8.423908 -1.850000 173 6 0 -0.795670 9.630612 -1.850000 174 6 0 -1.547473 10.832710 -1.850000 175 6 0 -3.631933 9.602465 -1.850000 176 1 0 -3.459460 7.492070 -1.850000 177 1 0 -1.032544 11.782372 -1.850000 178 6 0 0.666153 9.643668 -1.850000 179 6 0 3.502305 9.667668 -1.850000 180 6 0 1.395894 10.859254 -1.850000 181 6 0 1.387932 8.426578 -1.850000 182 6 0 2.805239 8.476069 -1.850000 183 6 0 2.776988 10.893176 -1.850000 184 1 0 0.863597 11.799238 -1.850000 185 1 0 3.368349 7.554133 -1.850000 186 6 0 -1.469303 3.458660 -1.850000 187 6 0 -2.122006 2.432071 -1.850000 188 6 0 1.447747 3.482628 -1.850000 189 6 0 2.106366 2.459554 -1.850000 190 6 0 2.833541 1.233786 -1.850000 191 6 0 4.245688 -1.189310 -1.850000 192 6 0 4.245643 1.237886 -1.850000 193 6 0 2.140320 0.016833 -1.850000 194 6 0 2.842946 -1.202241 -1.850000 195 6 0 4.941595 0.026509 -1.850000 196 1 0 4.764522 2.187946 -1.850000 197 1 0 1.058147 0.013990 -1.850000 198 1 0 4.808994 -2.115764 -1.850000 199 1 0 -1.058147 -0.013990 -1.850000 200 1 0 -4.808994 2.115764 -1.850000 201 1 0 -4.764522 -2.187946 -1.850000 202 6 0 -1.447747 -3.482628 -1.850000 203 6 0 2.122006 -2.432071 -1.850000 204 6 0 1.469303 -3.458660 -1.850000 205 6 0 -0.695325 -4.688623 -1.850000 206 6 0 0.754863 -7.141751 -1.850000 207 6 0 0.735480 -4.676139 -1.850000 208 6 0 -1.348320 -5.919845 -1.850000 209 6 0 -0.670874 -7.154359 -1.850000 210 6 0 1.410191 -5.895444 -1.850000 211 1 0 -2.430524 -5.892864 -1.850000 212 1 0 2.491658 -5.848675 -1.850000 213 6 0 -1.387932 -8.426578 -1.850000 214 6 0 -2.776988 -10.893176 -1.850000 215 6 0 -0.666153 -9.643668 -1.850000 216 6 0 -2.805239 -8.476069 -1.850000 217 6 0 -3.502305 -9.667668 -1.850000 218 6 0 -1.395894 -10.859254 -1.850000 219 1 0 -3.368349 -7.554133 -1.850000 220 1 0 -0.863597 -11.799238 -1.850000 221 6 0 1.495064 -8.400572 -1.850000 222 6 0 2.928976 -10.841150 -1.850000 223 6 0 2.912989 -8.423908 -1.850000 224 6 0 0.795670 -9.630612 -1.850000 225 6 0 1.547473 -10.832710 -1.850000 226 6 0 3.631933 -9.602465 -1.850000 227 1 0 3.459460 -7.492070 -1.850000 228 1 0 1.032544 -11.782372 -1.850000 229 8 0 -3.538294 -12.020461 -1.850000 230 8 0 -4.857691 -9.790865 -1.850000 231 6 0 -5.649911 -8.605599 -1.850000 232 1 0 -5.417007 -8.001206 -2.738812 233 1 0 -5.417007 -8.001206 -0.961188 234 6 0 -7.107676 -9.032414 -1.850000 235 1 0 -7.332876 -9.632115 -0.962713 236 1 0 -7.332876 -9.632115 -2.737287 237 1 0 -7.758336 -8.151149 -1.850000 238 6 0 -2.883802 -13.286732 -1.850000 239 1 0 -2.241966 -13.374467 -0.961140 240 1 0 -2.241966 -13.374467 -2.738860 241 6 0 -3.961058 -14.357479 -1.850000 242 1 0 -3.503007 -15.352562 -1.850000 243 1 0 -4.595011 -14.265475 -2.737257 244 1 0 -4.595011 -14.265475 -0.962743 245 8 0 4.988693 -9.701329 -1.850000 246 8 0 3.710670 -11.954451 -1.850000 247 6 0 5.759747 -8.501302 -1.850000 248 1 0 5.515797 -7.901473 -0.961216 249 1 0 5.515797 -7.901473 -2.738784 250 6 0 3.080759 -13.233005 -1.850000 251 1 0 2.440826 -13.333406 -2.738905 252 1 0 2.440826 -13.333406 -0.961095 253 6 0 4.178854 -14.282464 -1.850000 254 1 0 3.740485 -15.286376 -1.850000 255 1 0 4.810851 -14.177867 -0.962764 256 1 0 4.810851 -14.177867 -2.737236 257 6 0 7.224949 -8.901357 -1.850000 258 1 0 7.461262 -9.496697 -0.962638 259 1 0 7.858779 -8.007996 -1.850000 260 1 0 7.461262 -9.496697 -2.737362 261 8 0 -4.988693 9.701329 -1.850000 262 8 0 -3.710670 11.954451 -1.850000 263 8 0 4.857691 9.790865 -1.850000 264 8 0 3.538294 12.020461 -1.850000 265 6 0 2.883802 13.286732 -1.850000 266 1 0 2.241966 13.374467 -0.961140 267 1 0 2.241966 13.374467 -2.738860 268 6 0 5.649911 8.605599 -1.850000 269 1 0 5.417007 8.001206 -0.961188 270 1 0 5.417007 8.001206 -2.738812 271 6 0 3.961058 14.357479 -1.850000 272 1 0 4.595011 14.265475 -0.962743 273 1 0 3.503007 15.352562 -1.850000 274 1 0 4.595011 14.265475 -2.737257 275 6 0 7.107676 9.032414 -1.850000 276 1 0 7.758336 8.151149 -1.850000 277 1 0 7.332876 9.632115 -0.962713 278 1 0 7.332876 9.632115 -2.737287 279 6 0 -3.080759 13.233005 -1.850000 280 1 0 -2.440826 13.333406 -2.738905 281 1 0 -2.440826 13.333406 -0.961095 282 6 0 -4.178854 14.282464 -1.850000 283 1 0 -4.810851 14.177867 -2.737236 284 1 0 -3.740485 15.286376 -1.850000 285 1 0 -4.810851 14.177867 -0.962764 286 6 0 -5.759747 8.501302 -1.850000 287 1 0 -5.515797 7.901473 -0.961216 288 1 0 -5.515797 7.901473 -2.738784 289 6 0 -7.224949 8.901357 -1.850000 290 1 0 -7.858779 8.007996 -1.850000 291 1 0 -7.461262 9.496697 -2.737362 292 1 0 -7.461262 9.496697 -0.962638 293 8 0 -6.302082 0.080774 -1.850000 294 8 0 6.302082 -0.080774 -1.850000 295 6 0 7.087446 1.110870 -1.850000 296 1 0 6.851037 1.713427 -0.961258 297 1 0 6.851037 1.713427 -2.738742 298 6 0 8.548088 0.694421 -1.850000 299 1 0 8.778255 0.096820 -0.962436 300 1 0 9.192433 1.580218 -1.850000 301 1 0 8.778255 0.096820 -2.737564 302 6 0 -7.087446 -1.110870 -1.850000 303 1 0 -6.851037 -1.713427 -2.738742 304 1 0 -6.851037 -1.713427 -0.961258 305 6 0 -8.548088 -0.694421 -1.850000 306 1 0 -9.192433 -1.580218 -1.850000 307 1 0 -8.778255 -0.096820 -2.737564 308 1 0 -8.778255 -0.096820 -0.962436 --------------------------------------------------------------------- TpmP2Tp dimer 3.7 long axis 0.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245604 -1.850000 -2.140381 2 6 0 -1.468740 -1.850000 -2.835913 3 6 0 -1.463959 -1.850000 -4.238706 4 6 0 -0.252204 -1.850000 -4.941665 5 6 0 0.963196 -1.850000 -4.252764 6 6 0 0.967301 -1.850000 -2.840662 7 6 0 2.197273 -1.850000 -2.120620 8 1 0 -6.113055 -1.850000 -2.457635 9 6 0 -6.153539 -1.850000 -1.375914 10 6 0 -6.161913 -1.850000 1.382692 11 6 0 -7.396018 -1.850000 -0.713356 12 6 0 -4.930335 -1.850000 -0.708299 13 6 0 -4.934505 -1.850000 0.722555 14 6 0 -7.400342 -1.850000 0.712430 15 1 0 -6.128644 -1.850000 2.464721 16 6 0 -8.659119 -1.850000 -1.446231 17 6 0 -11.107986 -1.850000 -2.865938 18 6 0 -8.690692 -1.850000 -2.863997 19 6 0 -9.885074 -1.850000 -0.739702 20 6 0 -11.091520 -1.850000 -1.484508 21 6 0 -9.873406 -1.850000 -3.576081 22 1 0 -7.762045 -1.850000 -3.415872 23 1 0 -12.038174 -1.850000 -0.964070 24 6 0 -9.889637 -1.850000 0.722172 25 6 0 -9.897157 -1.850000 3.558416 26 6 0 -11.100962 -1.850000 1.458963 27 6 0 -8.668373 -1.850000 1.436867 28 6 0 -8.709629 -1.850000 2.854438 29 6 0 -11.126859 -1.850000 2.840232 30 1 0 -12.044023 -1.850000 0.932137 31 1 0 -7.784437 -1.850000 3.412182 32 6 0 -3.717140 -1.850000 -1.449183 33 6 0 -2.694360 -1.850000 -2.107839 34 6 0 -3.724159 -1.850000 1.467957 35 6 0 -2.697276 -1.850000 2.120620 36 6 0 -1.467304 -1.850000 2.840662 37 6 0 0.963956 -1.850000 4.238706 38 6 0 -1.463199 -1.850000 4.252764 39 6 0 -0.254399 -1.850000 2.140381 40 6 0 0.968736 -1.850000 2.835913 41 6 0 -0.247799 -1.850000 4.941665 42 1 0 -2.410228 -1.850000 4.777153 43 1 0 -0.257843 -1.850000 1.058210 44 1 0 1.893668 -1.850000 4.796620 45 1 0 -0.242160 -1.850000 -1.058210 46 1 0 -2.393671 -1.850000 -4.796620 47 1 0 1.910225 -1.850000 -4.777153 48 6 0 3.224156 -1.850000 -1.467957 49 6 0 2.194357 -1.850000 2.107839 50 6 0 3.217137 -1.850000 1.449183 51 6 0 4.434502 -1.850000 -0.722555 52 6 0 6.896015 -1.850000 0.713356 53 6 0 4.430332 -1.850000 0.708299 54 6 0 5.661909 -1.850000 -1.382692 55 6 0 6.900339 -1.850000 -0.712430 56 6 0 5.653536 -1.850000 1.375914 57 1 0 5.628641 -1.850000 -2.464721 58 1 0 5.613051 -1.850000 2.457635 59 6 0 8.168370 -1.850000 -1.436867 60 6 0 10.626856 -1.850000 -2.840232 61 6 0 9.389634 -1.850000 -0.722172 62 6 0 8.209625 -1.850000 -2.854438 63 6 0 9.397154 -1.850000 -3.558416 64 6 0 10.600959 -1.850000 -1.458963 65 1 0 7.284434 -1.850000 -3.412182 66 1 0 11.544020 -1.850000 -0.932137 67 6 0 8.159115 -1.850000 1.446231 68 6 0 10.607983 -1.850000 2.865938 69 6 0 8.190689 -1.850000 2.863997 70 6 0 9.385071 -1.850000 0.739702 71 6 0 10.591517 -1.850000 1.484508 72 6 0 9.373403 -1.850000 3.576081 73 1 0 7.262042 -1.850000 3.415872 74 1 0 11.538171 -1.850000 0.964070 75 8 0 11.749699 -1.850000 -3.608075 76 8 0 9.512474 -1.850000 -4.914495 77 6 0 8.322626 -1.850000 -5.699815 78 1 0 7.719596 -0.961188 -5.463404 79 1 0 7.719596 -2.738812 -5.463404 80 6 0 8.740964 -1.850000 -7.160036 81 1 0 9.339346 -2.737287 -7.388716 82 1 0 9.339346 -0.962713 -7.388716 83 1 0 7.855933 -1.850000 -7.805564 84 6 0 13.019751 -1.850000 -2.960950 85 1 0 13.111214 -2.738860 -2.319635 86 1 0 13.111214 -0.961140 -2.319635 87 6 0 14.084221 -1.850000 -4.044410 88 1 0 15.081948 -1.850000 -3.592147 89 1 0 13.988535 -0.962743 -4.677817 90 1 0 13.988535 -2.737257 -4.677817 91 8 0 9.480148 -1.850000 4.932243 92 8 0 11.725807 -1.850000 3.641150 93 6 0 8.284621 -1.850000 5.710256 94 1 0 7.683386 -2.738784 5.469795 95 1 0 7.683386 -0.961216 5.469795 96 6 0 13.000680 -1.850000 3.003822 97 1 0 13.097361 -0.961095 2.363316 98 1 0 13.097361 -2.738905 2.363316 99 6 0 14.056501 -1.850000 4.095801 100 1 0 15.057849 -1.850000 3.651607 101 1 0 13.955578 -2.737236 4.728395 102 1 0 13.955578 -0.962764 4.728395 103 6 0 8.693182 -1.850000 7.173110 104 1 0 9.289886 -2.737362 7.405960 105 1 0 7.803519 -1.850000 7.812119 106 1 0 9.289886 -0.962638 7.405960 107 8 0 -9.980152 -1.850000 -4.932243 108 8 0 -12.225810 -1.850000 -3.641150 109 8 0 -10.012477 -1.850000 4.914495 110 8 0 -12.249702 -1.850000 3.608074 111 6 0 -13.519754 -1.850000 2.960950 112 1 0 -13.611217 -2.738860 2.319635 113 1 0 -13.611217 -0.961140 2.319635 114 6 0 -8.822629 -1.850000 5.699815 115 1 0 -8.219599 -2.738812 5.463404 116 1 0 -8.219599 -0.961188 5.463404 117 6 0 -14.584224 -1.850000 4.044410 118 1 0 -14.488538 -2.737257 4.677817 119 1 0 -15.581951 -1.850000 3.592147 120 1 0 -14.488538 -0.962743 4.677817 121 6 0 -9.240967 -1.850000 7.160036 122 1 0 -8.355937 -1.850000 7.805564 123 1 0 -9.839350 -2.737287 7.388716 124 1 0 -9.839350 -0.962713 7.388716 125 6 0 -13.500683 -1.850000 -3.003822 126 1 0 -13.597364 -0.961095 -2.363316 127 1 0 -13.597364 -2.738905 -2.363316 128 6 0 -14.556504 -1.850000 -4.095801 129 1 0 -14.455581 -0.962764 -4.728395 130 1 0 -15.557852 -1.850000 -3.651607 131 1 0 -14.455581 -2.737236 -4.728395 132 6 0 -8.784625 -1.850000 -5.710256 133 1 0 -8.183389 -2.738784 -5.469795 134 1 0 -8.183389 -0.961216 -5.469795 135 6 0 -9.193186 -1.850000 -7.173110 136 1 0 -8.303523 -1.850000 -7.812119 137 1 0 -9.789889 -0.962638 -7.405960 138 1 0 -9.789889 -2.737362 -7.405960 139 8 0 -0.367390 -1.850000 -6.301507 140 8 0 -0.132614 -1.850000 6.301507 141 6 0 -1.319674 -1.850000 7.093780 142 1 0 -1.923595 -2.738742 6.860877 143 1 0 -1.923595 -0.961258 6.860877 144 6 0 -0.894745 -1.850000 8.551979 145 1 0 -0.295817 -2.737564 8.778670 146 1 0 -1.776784 -1.850000 9.201459 147 1 0 -0.295817 -0.962436 8.778670 148 6 0 0.819671 -1.850000 -7.093780 149 1 0 1.423592 -0.961258 -6.860877 150 1 0 1.423592 -2.738742 -6.860877 151 6 0 0.394742 -1.850000 -8.551979 152 1 0 1.276780 -1.850000 -9.201459 153 1 0 -0.204186 -0.962436 -8.778670 154 1 0 -0.204186 -2.737564 -8.778670 155 6 0 0.254399 1.850000 -2.140381 156 6 0 -0.968736 1.850000 -2.835913 157 6 0 -0.963956 1.850000 -4.238706 158 6 0 0.247799 1.850000 -4.941665 159 6 0 1.463199 1.850000 -4.252764 160 6 0 1.467304 1.850000 -2.840662 161 6 0 2.697276 1.850000 -2.120620 162 1 0 -5.613051 1.850000 -2.457635 163 6 0 -5.653536 1.850000 -1.375914 164 6 0 -5.661909 1.850000 1.382692 165 6 0 -6.896015 1.850000 -0.713356 166 6 0 -4.430332 1.850000 -0.708299 167 6 0 -4.434502 1.850000 0.722555 168 6 0 -6.900339 1.850000 0.712430 169 1 0 -5.628641 1.850000 2.464721 170 6 0 -8.159115 1.850000 -1.446231 171 6 0 -10.607983 1.850000 -2.865938 172 6 0 -8.190689 1.850000 -2.863997 173 6 0 -9.385071 1.850000 -0.739702 174 6 0 -10.591517 1.850000 -1.484508 175 6 0 -9.373403 1.850000 -3.576081 176 1 0 -7.262042 1.850000 -3.415872 177 1 0 -11.538171 1.850000 -0.964070 178 6 0 -9.389634 1.850000 0.722172 179 6 0 -9.397154 1.850000 3.558416 180 6 0 -10.600959 1.850000 1.458963 181 6 0 -8.168370 1.850000 1.436867 182 6 0 -8.209625 1.850000 2.854438 183 6 0 -10.626856 1.850000 2.840232 184 1 0 -11.544020 1.850000 0.932137 185 1 0 -7.284434 1.850000 3.412182 186 6 0 -3.217137 1.850000 -1.449183 187 6 0 -2.194357 1.850000 -2.107839 188 6 0 -3.224156 1.850000 1.467957 189 6 0 -2.197273 1.850000 2.120620 190 6 0 -0.967301 1.850000 2.840662 191 6 0 1.463959 1.850000 4.238706 192 6 0 -0.963196 1.850000 4.252764 193 6 0 0.245604 1.850000 2.140381 194 6 0 1.468740 1.850000 2.835913 195 6 0 0.252204 1.850000 4.941665 196 1 0 -1.910225 1.850000 4.777153 197 1 0 0.242160 1.850000 1.058210 198 1 0 2.393671 1.850000 4.796620 199 1 0 0.257843 1.850000 -1.058210 200 1 0 -1.893668 1.850000 -4.796620 201 1 0 2.410228 1.850000 -4.777153 202 6 0 3.724159 1.850000 -1.467957 203 6 0 2.694360 1.850000 2.107839 204 6 0 3.717140 1.850000 1.449183 205 6 0 4.934505 1.850000 -0.722555 206 6 0 7.396018 1.850000 0.713356 207 6 0 4.930335 1.850000 0.708299 208 6 0 6.161913 1.850000 -1.382692 209 6 0 7.400342 1.850000 -0.712430 210 6 0 6.153539 1.850000 1.375914 211 1 0 6.128644 1.850000 -2.464721 212 1 0 6.113055 1.850000 2.457635 213 6 0 8.668373 1.850000 -1.436867 214 6 0 11.126859 1.850000 -2.840232 215 6 0 9.889637 1.850000 -0.722172 216 6 0 8.709629 1.850000 -2.854438 217 6 0 9.897157 1.850000 -3.558416 218 6 0 11.100962 1.850000 -1.458963 219 1 0 7.784437 1.850000 -3.412182 220 1 0 12.044023 1.850000 -0.932137 221 6 0 8.659119 1.850000 1.446231 222 6 0 11.107986 1.850000 2.865938 223 6 0 8.690692 1.850000 2.863997 224 6 0 9.885074 1.850000 0.739702 225 6 0 11.091520 1.850000 1.484508 226 6 0 9.873406 1.850000 3.576081 227 1 0 7.762045 1.850000 3.415872 228 1 0 12.038174 1.850000 0.964070 229 8 0 12.249702 1.850000 -3.608074 230 8 0 10.012477 1.850000 -4.914495 231 6 0 8.822629 1.850000 -5.699815 232 1 0 8.219599 2.738812 -5.463404 233 1 0 8.219599 0.961188 -5.463404 234 6 0 9.240967 1.850000 -7.160036 235 1 0 9.839350 0.962713 -7.388716 236 1 0 9.839350 2.737287 -7.388716 237 1 0 8.355937 1.850000 -7.805564 238 6 0 13.519754 1.850000 -2.960950 239 1 0 13.611217 0.961140 -2.319635 240 1 0 13.611217 2.738860 -2.319635 241 6 0 14.584224 1.850000 -4.044410 242 1 0 15.581951 1.850000 -3.592147 243 1 0 14.488538 2.737257 -4.677817 244 1 0 14.488538 0.962743 -4.677817 245 8 0 9.980152 1.850000 4.932243 246 8 0 12.225810 1.850000 3.641150 247 6 0 8.784625 1.850000 5.710256 248 1 0 8.183389 0.961216 5.469795 249 1 0 8.183389 2.738784 5.469795 250 6 0 13.500683 1.850000 3.003822 251 1 0 13.597364 2.738905 2.363316 252 1 0 13.597364 0.961095 2.363316 253 6 0 14.556504 1.850000 4.095801 254 1 0 15.557852 1.850000 3.651607 255 1 0 14.455581 0.962764 4.728395 256 1 0 14.455581 2.737236 4.728395 257 6 0 9.193186 1.850000 7.173110 258 1 0 9.789889 0.962638 7.405960 259 1 0 8.303523 1.850000 7.812119 260 1 0 9.789889 2.737362 7.405960 261 8 0 -9.480148 1.850000 -4.932243 262 8 0 -11.725807 1.850000 -3.641150 263 8 0 -9.512474 1.850000 4.914495 264 8 0 -11.749699 1.850000 3.608075 265 6 0 -13.019751 1.850000 2.960950 266 1 0 -13.111214 0.961140 2.319635 267 1 0 -13.111214 2.738860 2.319635 268 6 0 -8.322626 1.850000 5.699815 269 1 0 -7.719596 0.961188 5.463404 270 1 0 -7.719596 2.738812 5.463404 271 6 0 -14.084221 1.850000 4.044410 272 1 0 -13.988535 0.962743 4.677817 273 1 0 -15.081948 1.850000 3.592147 274 1 0 -13.988535 2.737257 4.677817 275 6 0 -8.740964 1.850000 7.160036 276 1 0 -7.855933 1.850000 7.805564 277 1 0 -9.339346 0.962713 7.388716 278 1 0 -9.339346 2.737287 7.388716 279 6 0 -13.000680 1.850000 -3.003822 280 1 0 -13.097361 2.738905 -2.363316 281 1 0 -13.097361 0.961095 -2.363316 282 6 0 -14.056501 1.850000 -4.095801 283 1 0 -13.955578 2.737236 -4.728395 284 1 0 -15.057849 1.850000 -3.651607 285 1 0 -13.955578 0.962764 -4.728395 286 6 0 -8.284621 1.850000 -5.710256 287 1 0 -7.683386 0.961216 -5.469795 288 1 0 -7.683386 2.738784 -5.469795 289 6 0 -8.693182 1.850000 -7.173110 290 1 0 -7.803519 1.850000 -7.812119 291 1 0 -9.289886 2.737362 -7.405960 292 1 0 -9.289886 0.962638 -7.405960 293 8 0 0.132614 1.850000 -6.301507 294 8 0 0.367390 1.850000 6.301507 295 6 0 -0.819671 1.850000 7.093780 296 1 0 -1.423592 0.961258 6.860877 297 1 0 -1.423592 2.738742 6.860877 298 6 0 -0.394742 1.850000 8.551979 299 1 0 0.204186 0.962436 8.778670 300 1 0 -1.276780 1.850000 9.201459 301 1 0 0.204186 2.737564 8.778670 302 6 0 1.319674 1.850000 -7.093780 303 1 0 1.923595 2.738742 -6.860877 304 1 0 1.923595 0.961258 -6.860877 305 6 0 0.894745 1.850000 -8.551979 306 1 0 1.776784 1.850000 -9.201459 307 1 0 0.295817 2.737564 -8.778670 308 1 0 0.295817 0.962436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.7 long axis 1.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495602 -1.850000 -2.140381 2 6 0 -1.718738 -1.850000 -2.835913 3 6 0 -1.713957 -1.850000 -4.238706 4 6 0 -0.502202 -1.850000 -4.941665 5 6 0 0.713198 -1.850000 -4.252764 6 6 0 0.717302 -1.850000 -2.840662 7 6 0 1.947274 -1.850000 -2.120620 8 1 0 -6.363053 -1.850000 -2.457635 9 6 0 -6.403538 -1.850000 -1.375914 10 6 0 -6.411911 -1.850000 1.382692 11 6 0 -7.646016 -1.850000 -0.713356 12 6 0 -5.180334 -1.850000 -0.708299 13 6 0 -5.184504 -1.850000 0.722555 14 6 0 -7.650341 -1.850000 0.712430 15 1 0 -6.378643 -1.850000 2.464721 16 6 0 -8.909117 -1.850000 -1.446231 17 6 0 -11.357985 -1.850000 -2.865938 18 6 0 -8.940691 -1.850000 -2.863997 19 6 0 -10.135073 -1.850000 -0.739702 20 6 0 -11.341518 -1.850000 -1.484508 21 6 0 -10.123405 -1.850000 -3.576081 22 1 0 -8.012043 -1.850000 -3.415872 23 1 0 -12.288172 -1.850000 -0.964070 24 6 0 -10.139635 -1.850000 0.722172 25 6 0 -10.147156 -1.850000 3.558416 26 6 0 -11.350960 -1.850000 1.458963 27 6 0 -8.918371 -1.850000 1.436867 28 6 0 -8.959627 -1.850000 2.854438 29 6 0 -11.376858 -1.850000 2.840232 30 1 0 -12.294021 -1.850000 0.932137 31 1 0 -8.034435 -1.850000 3.412182 32 6 0 -3.967138 -1.850000 -1.449183 33 6 0 -2.944359 -1.850000 -2.107839 34 6 0 -3.974157 -1.850000 1.467957 35 6 0 -2.947274 -1.850000 2.120620 36 6 0 -1.717302 -1.850000 2.840662 37 6 0 0.713958 -1.850000 4.238706 38 6 0 -1.713198 -1.850000 4.252764 39 6 0 -0.504398 -1.850000 2.140381 40 6 0 0.718738 -1.850000 2.835913 41 6 0 -0.497797 -1.850000 4.941665 42 1 0 -2.660227 -1.850000 4.777153 43 1 0 -0.507841 -1.850000 1.058210 44 1 0 1.643669 -1.850000 4.796620 45 1 0 -0.492159 -1.850000 -1.058210 46 1 0 -2.643669 -1.850000 -4.796620 47 1 0 1.660227 -1.850000 -4.777153 48 6 0 2.974157 -1.850000 -1.467957 49 6 0 1.944359 -1.850000 2.107839 50 6 0 2.967138 -1.850000 1.449183 51 6 0 4.184504 -1.850000 -0.722555 52 6 0 6.646016 -1.850000 0.713356 53 6 0 4.180334 -1.850000 0.708299 54 6 0 5.411911 -1.850000 -1.382692 55 6 0 6.650341 -1.850000 -0.712430 56 6 0 5.403538 -1.850000 1.375914 57 1 0 5.378643 -1.850000 -2.464721 58 1 0 5.363053 -1.850000 2.457635 59 6 0 7.918371 -1.850000 -1.436867 60 6 0 10.376858 -1.850000 -2.840232 61 6 0 9.139635 -1.850000 -0.722172 62 6 0 7.959627 -1.850000 -2.854438 63 6 0 9.147156 -1.850000 -3.558416 64 6 0 10.350960 -1.850000 -1.458963 65 1 0 7.034435 -1.850000 -3.412182 66 1 0 11.294021 -1.850000 -0.932137 67 6 0 7.909117 -1.850000 1.446231 68 6 0 10.357985 -1.850000 2.865938 69 6 0 7.940691 -1.850000 2.863997 70 6 0 9.135073 -1.850000 0.739702 71 6 0 10.341519 -1.850000 1.484508 72 6 0 9.123405 -1.850000 3.576081 73 1 0 7.012044 -1.850000 3.415872 74 1 0 11.288172 -1.850000 0.964070 75 8 0 11.499701 -1.850000 -3.608075 76 8 0 9.262476 -1.850000 -4.914495 77 6 0 8.072628 -1.850000 -5.699815 78 1 0 7.469598 -0.961188 -5.463404 79 1 0 7.469598 -2.738812 -5.463404 80 6 0 8.490966 -1.850000 -7.160036 81 1 0 9.089348 -2.737287 -7.388716 82 1 0 9.089348 -0.962713 -7.388716 83 1 0 7.605935 -1.850000 -7.805564 84 6 0 12.769753 -1.850000 -2.960950 85 1 0 12.861216 -2.738860 -2.319635 86 1 0 12.861216 -0.961140 -2.319635 87 6 0 13.834223 -1.850000 -4.044410 88 1 0 14.831950 -1.850000 -3.592147 89 1 0 13.738537 -0.962743 -4.677817 90 1 0 13.738537 -2.737257 -4.677817 91 8 0 9.230150 -1.850000 4.932243 92 8 0 11.475808 -1.850000 3.641150 93 6 0 8.034623 -1.850000 5.710256 94 1 0 7.433387 -2.738784 5.469795 95 1 0 7.433387 -0.961216 5.469795 96 6 0 12.750681 -1.850000 3.003822 97 1 0 12.847362 -0.961095 2.363316 98 1 0 12.847362 -2.738905 2.363316 99 6 0 13.806502 -1.850000 4.095801 100 1 0 14.807851 -1.850000 3.651607 101 1 0 13.705580 -2.737236 4.728395 102 1 0 13.705580 -0.962764 4.728395 103 6 0 8.443184 -1.850000 7.173110 104 1 0 9.039888 -2.737362 7.405960 105 1 0 7.553521 -1.850000 7.812119 106 1 0 9.039888 -0.962638 7.405960 107 8 0 -10.230150 -1.850000 -4.932243 108 8 0 -12.475808 -1.850000 -3.641150 109 8 0 -10.262476 -1.850000 4.914495 110 8 0 -12.499700 -1.850000 3.608074 111 6 0 -13.769753 -1.850000 2.960950 112 1 0 -13.861215 -2.738860 2.319635 113 1 0 -13.861215 -0.961140 2.319635 114 6 0 -9.072627 -1.850000 5.699815 115 1 0 -8.469597 -2.738812 5.463404 116 1 0 -8.469597 -0.961188 5.463404 117 6 0 -14.834223 -1.850000 4.044410 118 1 0 -14.738536 -2.737257 4.677817 119 1 0 -15.831950 -1.850000 3.592147 120 1 0 -14.738536 -0.962743 4.677817 121 6 0 -9.490965 -1.850000 7.160036 122 1 0 -8.605935 -1.850000 7.805564 123 1 0 -10.089348 -2.737287 7.388716 124 1 0 -10.089348 -0.962713 7.388716 125 6 0 -13.750681 -1.850000 -3.003822 126 1 0 -13.847362 -0.961095 -2.363316 127 1 0 -13.847362 -2.738905 -2.363316 128 6 0 -14.806502 -1.850000 -4.095801 129 1 0 -14.705579 -0.962764 -4.728395 130 1 0 -15.807850 -1.850000 -3.651607 131 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-4.238706 158 6 0 0.497797 1.850000 -4.941665 159 6 0 1.713198 1.850000 -4.252764 160 6 0 1.717302 1.850000 -2.840662 161 6 0 2.947274 1.850000 -2.120620 162 1 0 -5.363053 1.850000 -2.457635 163 6 0 -5.403538 1.850000 -1.375914 164 6 0 -5.411911 1.850000 1.382692 165 6 0 -6.646016 1.850000 -0.713356 166 6 0 -4.180334 1.850000 -0.708299 167 6 0 -4.184504 1.850000 0.722555 168 6 0 -6.650341 1.850000 0.712430 169 1 0 -5.378643 1.850000 2.464721 170 6 0 -7.909117 1.850000 -1.446231 171 6 0 -10.357985 1.850000 -2.865938 172 6 0 -7.940691 1.850000 -2.863997 173 6 0 -9.135073 1.850000 -0.739702 174 6 0 -10.341519 1.850000 -1.484508 175 6 0 -9.123405 1.850000 -3.576081 176 1 0 -7.012044 1.850000 -3.415872 177 1 0 -11.288172 1.850000 -0.964070 178 6 0 -9.139635 1.850000 0.722172 179 6 0 -9.147156 1.850000 3.558416 180 6 0 -10.350960 1.850000 1.458963 181 6 0 -7.918371 1.850000 1.436867 182 6 0 -7.959627 1.850000 2.854438 183 6 0 -10.376858 1.850000 2.840232 184 1 0 -11.294021 1.850000 0.932137 185 1 0 -7.034435 1.850000 3.412182 186 6 0 -2.967138 1.850000 -1.449183 187 6 0 -1.944359 1.850000 -2.107839 188 6 0 -2.974157 1.850000 1.467957 189 6 0 -1.947274 1.850000 2.120620 190 6 0 -0.717302 1.850000 2.840662 191 6 0 1.713957 1.850000 4.238706 192 6 0 -0.713198 1.850000 4.252764 193 6 0 0.495602 1.850000 2.140381 194 6 0 1.718738 1.850000 2.835913 195 6 0 0.502202 1.850000 4.941665 196 1 0 -1.660227 1.850000 4.777153 197 1 0 0.492159 1.850000 1.058210 198 1 0 2.643669 1.850000 4.796620 199 1 0 0.507841 1.850000 -1.058210 200 1 0 -1.643669 1.850000 -4.796620 201 1 0 2.660227 1.850000 -4.777153 202 6 0 3.974157 1.850000 -1.467957 203 6 0 2.944359 1.850000 2.107839 204 6 0 3.967138 1.850000 1.449183 205 6 0 5.184504 1.850000 -0.722555 206 6 0 7.646016 1.850000 0.713356 207 6 0 5.180334 1.850000 0.708299 208 6 0 6.411911 1.850000 -1.382692 209 6 0 7.650341 1.850000 -0.712430 210 6 0 6.403538 1.850000 1.375914 211 1 0 6.378643 1.850000 -2.464721 212 1 0 6.363053 1.850000 2.457635 213 6 0 8.918371 1.850000 -1.436867 214 6 0 11.376858 1.850000 -2.840232 215 6 0 10.139635 1.850000 -0.722172 216 6 0 8.959627 1.850000 -2.854438 217 6 0 10.147156 1.850000 -3.558416 218 6 0 11.350960 1.850000 -1.458963 219 1 0 8.034435 1.850000 -3.412182 220 1 0 12.294021 1.850000 -0.932137 221 6 0 8.909117 1.850000 1.446231 222 6 0 11.357985 1.850000 2.865938 223 6 0 8.940691 1.850000 2.863997 224 6 0 10.135073 1.850000 0.739702 225 6 0 11.341518 1.850000 1.484508 226 6 0 10.123405 1.850000 3.576081 227 1 0 8.012043 1.850000 3.415872 228 1 0 12.288172 1.850000 0.964070 229 8 0 12.499700 1.850000 -3.608074 230 8 0 10.262476 1.850000 -4.914495 231 6 0 9.072627 1.850000 -5.699815 232 1 0 8.469597 2.738812 -5.463404 233 1 0 8.469597 0.961188 -5.463404 234 6 0 9.490965 1.850000 -7.160036 235 1 0 10.089348 0.962713 -7.388716 236 1 0 10.089348 2.737287 -7.388716 237 1 0 8.605935 1.850000 -7.805564 238 6 0 13.769753 1.850000 -2.960950 239 1 0 13.861215 0.961140 -2.319635 240 1 0 13.861215 2.738860 -2.319635 241 6 0 14.834223 1.850000 -4.044410 242 1 0 15.831950 1.850000 -3.592147 243 1 0 14.738536 2.737257 -4.677817 244 1 0 14.738536 0.962743 -4.677817 245 8 0 10.230150 1.850000 4.932243 246 8 0 12.475808 1.850000 3.641150 247 6 0 9.034623 1.850000 5.710256 248 1 0 8.433387 0.961216 5.469795 249 1 0 8.433387 2.738784 5.469795 250 6 0 13.750681 1.850000 3.003822 251 1 0 13.847362 2.738905 2.363316 252 1 0 13.847362 0.961095 2.363316 253 6 0 14.806502 1.850000 4.095801 254 1 0 15.807850 1.850000 3.651607 255 1 0 14.705579 0.962764 4.728395 256 1 0 14.705579 2.737236 4.728395 257 6 0 9.443184 1.850000 7.173110 258 1 0 10.039888 0.962638 7.405960 259 1 0 8.553521 1.850000 7.812119 260 1 0 10.039888 2.737362 7.405960 261 8 0 -9.230150 1.850000 -4.932243 262 8 0 -11.475808 1.850000 -3.641150 263 8 0 -9.262476 1.850000 4.914495 264 8 0 -11.499701 1.850000 3.608075 265 6 0 -12.769753 1.850000 2.960950 266 1 0 -12.861216 0.961140 2.319635 267 1 0 -12.861216 2.738860 2.319635 268 6 0 -8.072628 1.850000 5.699815 269 1 0 -7.469598 0.961188 5.463404 270 1 0 -7.469598 2.738812 5.463404 271 6 0 -13.834223 1.850000 4.044410 272 1 0 -13.738537 0.962743 4.677817 273 1 0 -14.831950 1.850000 3.592147 274 1 0 -13.738537 2.737257 4.677817 275 6 0 -8.490966 1.850000 7.160036 276 1 0 -7.605935 1.850000 7.805564 277 1 0 -9.089348 0.962713 7.388716 278 1 0 -9.089348 2.737287 7.388716 279 6 0 -12.750681 1.850000 -3.003822 280 1 0 -12.847362 2.738905 -2.363316 281 1 0 -12.847362 0.961095 -2.363316 282 6 0 -13.806502 1.850000 -4.095801 283 1 0 -13.705580 2.737236 -4.728395 284 1 0 -14.807851 1.850000 -3.651607 285 1 0 -13.705580 0.962764 -4.728395 286 6 0 -8.034623 1.850000 -5.710256 287 1 0 -7.433387 0.961216 -5.469795 288 1 0 -7.433387 2.738784 -5.469795 289 6 0 -8.443184 1.850000 -7.173110 290 1 0 -7.553521 1.850000 -7.812119 291 1 0 -9.039888 2.737362 -7.405960 292 1 0 -9.039888 0.962638 -7.405960 293 8 0 0.382612 1.850000 -6.301507 294 8 0 0.617388 1.850000 6.301507 295 6 0 -0.569672 1.850000 7.093780 296 1 0 -1.173593 0.961258 6.860877 297 1 0 -1.173593 2.738742 6.860877 298 6 0 -0.144744 1.850000 8.551979 299 1 0 0.454184 0.962436 8.778670 300 1 0 -1.026782 1.850000 9.201459 301 1 0 0.454184 2.737564 8.778670 302 6 0 1.569672 1.850000 -7.093780 303 1 0 2.173593 2.738742 -6.860877 304 1 0 2.173593 0.961258 -6.860877 305 6 0 1.144744 1.850000 -8.551979 306 1 0 2.026782 1.850000 -9.201459 307 1 0 0.545816 2.737564 -8.778670 308 1 0 0.545816 0.962436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.7 long axis 1.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745602 -1.850000 -2.140381 2 6 0 -1.968738 -1.850000 -2.835913 3 6 0 -1.963958 -1.850000 -4.238706 4 6 0 -0.752203 -1.850000 -4.941665 5 6 0 0.463198 -1.850000 -4.252764 6 6 0 0.467302 -1.850000 -2.840662 7 6 0 1.697274 -1.850000 -2.120620 8 1 0 -6.613053 -1.850000 -2.457635 9 6 0 -6.653538 -1.850000 -1.375914 10 6 0 -6.661911 -1.850000 1.382692 11 6 0 -7.896016 -1.850000 -0.713356 12 6 0 -5.430334 -1.850000 -0.708299 13 6 0 -5.434504 -1.850000 0.722555 14 6 0 -7.900341 -1.850000 0.712430 15 1 0 -6.628643 -1.850000 2.464721 16 6 0 -9.159117 -1.850000 -1.446231 17 6 0 -11.607985 -1.850000 -2.865938 18 6 0 -9.190691 -1.850000 -2.863997 19 6 0 -10.385073 -1.850000 -0.739702 20 6 0 -11.591519 -1.850000 -1.484508 21 6 0 -10.373405 -1.850000 -3.576081 22 1 0 -8.262044 -1.850000 -3.415872 23 1 0 -12.538172 -1.850000 -0.964070 24 6 0 -10.389635 -1.850000 0.722172 25 6 0 -10.397156 -1.850000 3.558416 26 6 0 -11.600960 -1.850000 1.458963 27 6 0 -9.168372 -1.850000 1.436867 28 6 0 -9.209627 -1.850000 2.854438 29 6 0 -11.626858 -1.850000 2.840232 30 1 0 -12.544021 -1.850000 0.932137 31 1 0 -8.284435 -1.850000 3.412182 32 6 0 -4.217138 -1.850000 -1.449183 33 6 0 -3.194359 -1.850000 -2.107839 34 6 0 -4.224158 -1.850000 1.467957 35 6 0 -3.197274 -1.850000 2.120620 36 6 0 -1.967302 -1.850000 2.840662 37 6 0 0.463957 -1.850000 4.238706 38 6 0 -1.963198 -1.850000 4.252764 39 6 0 -0.754398 -1.850000 2.140381 40 6 0 0.468738 -1.850000 2.835913 41 6 0 -0.747798 -1.850000 4.941665 42 1 0 -2.910227 -1.850000 4.777153 43 1 0 -0.757841 -1.850000 1.058210 44 1 0 1.393669 -1.850000 4.796620 45 1 0 -0.742159 -1.850000 -1.058210 46 1 0 -2.893669 -1.850000 -4.796620 47 1 0 1.410227 -1.850000 -4.777153 48 6 0 2.724157 -1.850000 -1.467957 49 6 0 1.694359 -1.850000 2.107839 50 6 0 2.717138 -1.850000 1.449183 51 6 0 3.934504 -1.850000 -0.722555 52 6 0 6.396016 -1.850000 0.713356 53 6 0 3.930334 -1.850000 0.708299 54 6 0 5.161911 -1.850000 -1.382692 55 6 0 6.400341 -1.850000 -0.712430 56 6 0 5.153538 -1.850000 1.375914 57 1 0 5.128643 -1.850000 -2.464721 58 1 0 5.113053 -1.850000 2.457635 59 6 0 7.668371 -1.850000 -1.436867 60 6 0 10.126858 -1.850000 -2.840232 61 6 0 8.889635 -1.850000 -0.722172 62 6 0 7.709627 -1.850000 -2.854438 63 6 0 8.897156 -1.850000 -3.558416 64 6 0 10.100960 -1.850000 -1.458963 65 1 0 6.784435 -1.850000 -3.412182 66 1 0 11.044021 -1.850000 -0.932137 67 6 0 7.659117 -1.850000 1.446231 68 6 0 10.107984 -1.850000 2.865938 69 6 0 7.690691 -1.850000 2.863997 70 6 0 8.885073 -1.850000 0.739702 71 6 0 10.091518 -1.850000 1.484508 72 6 0 8.873405 -1.850000 3.576081 73 1 0 6.762043 -1.850000 3.415872 74 1 0 11.038172 -1.850000 0.964070 75 8 0 11.249700 -1.850000 -3.608075 76 8 0 9.012476 -1.850000 -4.914495 77 6 0 7.822627 -1.850000 -5.699815 78 1 0 7.219597 -0.961188 -5.463404 79 1 0 7.219597 -2.738812 -5.463404 80 6 0 8.240965 -1.850000 -7.160036 81 1 0 8.839348 -2.737287 -7.388716 82 1 0 8.839348 -0.962713 -7.388716 83 1 0 7.355935 -1.850000 -7.805564 84 6 0 12.519753 -1.850000 -2.960950 85 1 0 12.611215 -2.738860 -2.319635 86 1 0 12.611215 -0.961140 -2.319635 87 6 0 13.584222 -1.850000 -4.044410 88 1 0 14.581950 -1.850000 -3.592147 89 1 0 13.488536 -0.962743 -4.677817 90 1 0 13.488536 -2.737257 -4.677817 91 8 0 8.980150 -1.850000 4.932243 92 8 0 11.225808 -1.850000 3.641150 93 6 0 7.784623 -1.850000 5.710256 94 1 0 7.183387 -2.738784 5.469795 95 1 0 7.183387 -0.961216 5.469795 96 6 0 12.500681 -1.850000 3.003822 97 1 0 12.597362 -0.961095 2.363316 98 1 0 12.597362 -2.738905 2.363316 99 6 0 13.556502 -1.850000 4.095801 100 1 0 14.557850 -1.850000 3.651607 101 1 0 13.455579 -2.737236 4.728395 102 1 0 13.455579 -0.962764 4.728395 103 6 0 8.193184 -1.850000 7.173110 104 1 0 8.789888 -2.737362 7.405960 105 1 0 7.303521 -1.850000 7.812119 106 1 0 8.789888 -0.962638 7.405960 107 8 0 -10.480150 -1.850000 -4.932243 108 8 0 -12.725808 -1.850000 -3.641150 109 8 0 -10.512476 -1.850000 4.914495 110 8 0 -12.749701 -1.850000 3.608074 111 6 0 -14.019753 -1.850000 2.960950 112 1 0 -14.111216 -2.738860 2.319635 113 1 0 -14.111216 -0.961140 2.319635 114 6 0 -9.322628 -1.850000 5.699815 115 1 0 -8.719598 -2.738812 5.463404 116 1 0 -8.719598 -0.961188 5.463404 117 6 0 -15.084223 -1.850000 4.044410 118 1 0 -14.988537 -2.737257 4.677817 119 1 0 -16.081950 -1.850000 3.592147 120 1 0 -14.988537 -0.962743 4.677817 121 6 0 -9.740966 -1.850000 7.160036 122 1 0 -8.855935 -1.850000 7.805564 123 1 0 -10.339348 -2.737287 7.388716 124 1 0 -10.339348 -0.962713 7.388716 125 6 0 -14.000681 -1.850000 -3.003822 126 1 0 -14.097362 -0.961095 -2.363316 127 1 0 -14.097362 -2.738905 -2.363316 128 6 0 -15.056502 -1.850000 -4.095801 129 1 0 -14.955580 -0.962764 -4.728395 130 1 0 -16.057851 -1.850000 -3.651607 131 1 0 -14.955580 -2.737236 -4.728395 132 6 0 -9.284623 -1.850000 -5.710256 133 1 0 -8.683387 -2.738784 -5.469795 134 1 0 -8.683387 -0.961216 -5.469795 135 6 0 -9.693184 -1.850000 -7.173110 136 1 0 -8.803521 -1.850000 -7.812119 137 1 0 -10.289888 -0.962638 -7.405960 138 1 0 -10.289888 -2.737362 -7.405960 139 8 0 -0.867388 -1.850000 -6.301507 140 8 0 -0.632612 -1.850000 6.301507 141 6 0 -1.819672 -1.850000 7.093780 142 1 0 -2.423593 -2.738742 6.860877 143 1 0 -2.423593 -0.961258 6.860877 144 6 0 -1.394744 -1.850000 8.551979 145 1 0 -0.795816 -2.737564 8.778670 146 1 0 -2.276782 -1.850000 9.201459 147 1 0 -0.795816 -0.962436 8.778670 148 6 0 0.319672 -1.850000 -7.093780 149 1 0 0.923593 -0.961258 -6.860877 150 1 0 0.923593 -2.738742 -6.860877 151 6 0 -0.105256 -1.850000 -8.551979 152 1 0 0.776782 -1.850000 -9.201459 153 1 0 -0.704184 -0.962436 -8.778670 154 1 0 -0.704184 -2.737564 -8.778670 155 6 0 0.754398 1.850000 -2.140381 156 6 0 -0.468738 1.850000 -2.835913 157 6 0 -0.463957 1.850000 -4.238706 158 6 0 0.747798 1.850000 -4.941665 159 6 0 1.963198 1.850000 -4.252764 160 6 0 1.967302 1.850000 -2.840662 161 6 0 3.197274 1.850000 -2.120620 162 1 0 -5.113053 1.850000 -2.457635 163 6 0 -5.153538 1.850000 -1.375914 164 6 0 -5.161911 1.850000 1.382692 165 6 0 -6.396016 1.850000 -0.713356 166 6 0 -3.930334 1.850000 -0.708299 167 6 0 -3.934504 1.850000 0.722555 168 6 0 -6.400341 1.850000 0.712430 169 1 0 -5.128643 1.850000 2.464721 170 6 0 -7.659117 1.850000 -1.446231 171 6 0 -10.107984 1.850000 -2.865938 172 6 0 -7.690691 1.850000 -2.863997 173 6 0 -8.885073 1.850000 -0.739702 174 6 0 -10.091518 1.850000 -1.484508 175 6 0 -8.873405 1.850000 -3.576081 176 1 0 -6.762043 1.850000 -3.415872 177 1 0 -11.038172 1.850000 -0.964070 178 6 0 -8.889635 1.850000 0.722172 179 6 0 -8.897156 1.850000 3.558416 180 6 0 -10.100960 1.850000 1.458963 181 6 0 -7.668371 1.850000 1.436867 182 6 0 -7.709627 1.850000 2.854438 183 6 0 -10.126858 1.850000 2.840232 184 1 0 -11.044021 1.850000 0.932137 185 1 0 -6.784435 1.850000 3.412182 186 6 0 -2.717138 1.850000 -1.449183 187 6 0 -1.694359 1.850000 -2.107839 188 6 0 -2.724157 1.850000 1.467957 189 6 0 -1.697274 1.850000 2.120620 190 6 0 -0.467302 1.850000 2.840662 191 6 0 1.963958 1.850000 4.238706 192 6 0 -0.463198 1.850000 4.252764 193 6 0 0.745602 1.850000 2.140381 194 6 0 1.968738 1.850000 2.835913 195 6 0 0.752203 1.850000 4.941665 196 1 0 -1.410227 1.850000 4.777153 197 1 0 0.742159 1.850000 1.058210 198 1 0 2.893669 1.850000 4.796620 199 1 0 0.757841 1.850000 -1.058210 200 1 0 -1.393669 1.850000 -4.796620 201 1 0 2.910227 1.850000 -4.777153 202 6 0 4.224158 1.850000 -1.467957 203 6 0 3.194359 1.850000 2.107839 204 6 0 4.217138 1.850000 1.449183 205 6 0 5.434504 1.850000 -0.722555 206 6 0 7.896016 1.850000 0.713356 207 6 0 5.430334 1.850000 0.708299 208 6 0 6.661911 1.850000 -1.382692 209 6 0 7.900341 1.850000 -0.712430 210 6 0 6.653538 1.850000 1.375914 211 1 0 6.628643 1.850000 -2.464721 212 1 0 6.613053 1.850000 2.457635 213 6 0 9.168372 1.850000 -1.436867 214 6 0 11.626858 1.850000 -2.840232 215 6 0 10.389635 1.850000 -0.722172 216 6 0 9.209627 1.850000 -2.854438 217 6 0 10.397156 1.850000 -3.558416 218 6 0 11.600960 1.850000 -1.458963 219 1 0 8.284435 1.850000 -3.412182 220 1 0 12.544021 1.850000 -0.932137 221 6 0 9.159117 1.850000 1.446231 222 6 0 11.607985 1.850000 2.865938 223 6 0 9.190691 1.850000 2.863997 224 6 0 10.385073 1.850000 0.739702 225 6 0 11.591519 1.850000 1.484508 226 6 0 10.373405 1.850000 3.576081 227 1 0 8.262044 1.850000 3.415872 228 1 0 12.538172 1.850000 0.964070 229 8 0 12.749701 1.850000 -3.608074 230 8 0 10.512476 1.850000 -4.914495 231 6 0 9.322628 1.850000 -5.699815 232 1 0 8.719598 2.738812 -5.463404 233 1 0 8.719598 0.961188 -5.463404 234 6 0 9.740966 1.850000 -7.160036 235 1 0 10.339348 0.962713 -7.388716 236 1 0 10.339348 2.737287 -7.388716 237 1 0 8.855935 1.850000 -7.805564 238 6 0 14.019753 1.850000 -2.960950 239 1 0 14.111216 0.961140 -2.319635 240 1 0 14.111216 2.738860 -2.319635 241 6 0 15.084223 1.850000 -4.044410 242 1 0 16.081950 1.850000 -3.592147 243 1 0 14.988537 2.737257 -4.677817 244 1 0 14.988537 0.962743 -4.677817 245 8 0 10.480150 1.850000 4.932243 246 8 0 12.725808 1.850000 3.641150 247 6 0 9.284623 1.850000 5.710256 248 1 0 8.683387 0.961216 5.469795 249 1 0 8.683387 2.738784 5.469795 250 6 0 14.000681 1.850000 3.003822 251 1 0 14.097362 2.738905 2.363316 252 1 0 14.097362 0.961095 2.363316 253 6 0 15.056502 1.850000 4.095801 254 1 0 16.057851 1.850000 3.651607 255 1 0 14.955580 0.962764 4.728395 256 1 0 14.955580 2.737236 4.728395 257 6 0 9.693184 1.850000 7.173110 258 1 0 10.289888 0.962638 7.405960 259 1 0 8.803521 1.850000 7.812119 260 1 0 10.289888 2.737362 7.405960 261 8 0 -8.980150 1.850000 -4.932243 262 8 0 -11.225808 1.850000 -3.641150 263 8 0 -9.012476 1.850000 4.914495 264 8 0 -11.249700 1.850000 3.608075 265 6 0 -12.519753 1.850000 2.960950 266 1 0 -12.611215 0.961140 2.319635 267 1 0 -12.611215 2.738860 2.319635 268 6 0 -7.822627 1.850000 5.699815 269 1 0 -7.219597 0.961188 5.463404 270 1 0 -7.219597 2.738812 5.463404 271 6 0 -13.584222 1.850000 4.044410 272 1 0 -13.488536 0.962743 4.677817 273 1 0 -14.581950 1.850000 3.592147 274 1 0 -13.488536 2.737257 4.677817 275 6 0 -8.240965 1.850000 7.160036 276 1 0 -7.355935 1.850000 7.805564 277 1 0 -8.839348 0.962713 7.388716 278 1 0 -8.839348 2.737287 7.388716 279 6 0 -12.500681 1.850000 -3.003822 280 1 0 -12.597362 2.738905 -2.363316 281 1 0 -12.597362 0.961095 -2.363316 282 6 0 -13.556502 1.850000 -4.095801 283 1 0 -13.455579 2.737236 -4.728395 284 1 0 -14.557850 1.850000 -3.651607 285 1 0 -13.455579 0.962764 -4.728395 286 6 0 -7.784623 1.850000 -5.710256 287 1 0 -7.183387 0.961216 -5.469795 288 1 0 -7.183387 2.738784 -5.469795 289 6 0 -8.193184 1.850000 -7.173110 290 1 0 -7.303521 1.850000 -7.812119 291 1 0 -8.789888 2.737362 -7.405960 292 1 0 -8.789888 0.962638 -7.405960 293 8 0 0.632612 1.850000 -6.301507 294 8 0 0.867388 1.850000 6.301507 295 6 0 -0.319672 1.850000 7.093780 296 1 0 -0.923593 0.961258 6.860877 297 1 0 -0.923593 2.738742 6.860877 298 6 0 0.105256 1.850000 8.551979 299 1 0 0.704184 0.962436 8.778670 300 1 0 -0.776782 1.850000 9.201459 301 1 0 0.704184 2.737564 8.778670 302 6 0 1.819672 1.850000 -7.093780 303 1 0 2.423593 2.738742 -6.860877 304 1 0 2.423593 0.961258 -6.860877 305 6 0 1.394744 1.850000 -8.551979 306 1 0 2.276782 1.850000 -9.201459 307 1 0 0.795816 2.737564 -8.778670 308 1 0 0.795816 0.962436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.7 long axis 2.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995602 -1.850000 -2.140381 2 6 0 -2.218738 -1.850000 -2.835913 3 6 0 -2.213957 -1.850000 -4.238706 4 6 0 -1.002202 -1.850000 -4.941665 5 6 0 0.213198 -1.850000 -4.252764 6 6 0 0.217303 -1.850000 -2.840662 7 6 0 1.447275 -1.850000 -2.120620 8 1 0 -6.863053 -1.850000 -2.457635 9 6 0 -6.903537 -1.850000 -1.375914 10 6 0 -6.911911 -1.850000 1.382692 11 6 0 -8.146016 -1.850000 -0.713356 12 6 0 -5.680333 -1.850000 -0.708299 13 6 0 -5.684503 -1.850000 0.722555 14 6 0 -8.150340 -1.850000 0.712430 15 1 0 -6.878642 -1.850000 2.464721 16 6 0 -9.409117 -1.850000 -1.446231 17 6 0 -11.857984 -1.850000 -2.865938 18 6 0 -9.440690 -1.850000 -2.863997 19 6 0 -10.635072 -1.850000 -0.739702 20 6 0 -11.841518 -1.850000 -1.484508 21 6 0 -10.623404 -1.850000 -3.576081 22 1 0 -8.512043 -1.850000 -3.415872 23 1 0 -12.788172 -1.850000 -0.964070 24 6 0 -10.639635 -1.850000 0.722172 25 6 0 -10.647155 -1.850000 3.558416 26 6 0 -11.850960 -1.850000 1.458963 27 6 0 -9.418371 -1.850000 1.436867 28 6 0 -9.459626 -1.850000 2.854438 29 6 0 -11.876857 -1.850000 2.840232 30 1 0 -12.794021 -1.850000 0.932137 31 1 0 -8.534435 -1.850000 3.412182 32 6 0 -4.467138 -1.850000 -1.449183 33 6 0 -3.444358 -1.850000 -2.107839 34 6 0 -4.474157 -1.850000 1.467957 35 6 0 -3.447274 -1.850000 2.120620 36 6 0 -2.217302 -1.850000 2.840662 37 6 0 0.213958 -1.850000 4.238706 38 6 0 -2.213197 -1.850000 4.252764 39 6 0 -1.004397 -1.850000 2.140381 40 6 0 0.218739 -1.850000 2.835913 41 6 0 -0.997797 -1.850000 4.941665 42 1 0 -3.160226 -1.850000 4.777153 43 1 0 -1.007841 -1.850000 1.058210 44 1 0 1.143670 -1.850000 4.796620 45 1 0 -0.992158 -1.850000 -1.058210 46 1 0 -3.143669 -1.850000 -4.796620 47 1 0 1.160227 -1.850000 -4.777153 48 6 0 2.474158 -1.850000 -1.467957 49 6 0 1.444359 -1.850000 2.107839 50 6 0 2.467139 -1.850000 1.449183 51 6 0 3.684504 -1.850000 -0.722555 52 6 0 6.146017 -1.850000 0.713356 53 6 0 3.680334 -1.850000 0.708299 54 6 0 4.911912 -1.850000 -1.382692 55 6 0 6.150341 -1.850000 -0.712430 56 6 0 4.903538 -1.850000 1.375914 57 1 0 4.878643 -1.850000 -2.464721 58 1 0 4.863054 -1.850000 2.457635 59 6 0 7.418372 -1.850000 -1.436867 60 6 0 9.876858 -1.850000 -2.840232 61 6 0 8.639636 -1.850000 -0.722172 62 6 0 7.459628 -1.850000 -2.854438 63 6 0 8.647156 -1.850000 -3.558416 64 6 0 9.850961 -1.850000 -1.458963 65 1 0 6.534436 -1.850000 -3.412182 66 1 0 10.794022 -1.850000 -0.932137 67 6 0 7.409118 -1.850000 1.446231 68 6 0 9.857985 -1.850000 2.865938 69 6 0 7.440691 -1.850000 2.863997 70 6 0 8.635073 -1.850000 0.739702 71 6 0 9.841519 -1.850000 1.484508 72 6 0 8.623405 -1.850000 3.576081 73 1 0 6.512044 -1.850000 3.415872 74 1 0 10.788173 -1.850000 0.964070 75 8 0 10.999701 -1.850000 -3.608075 76 8 0 8.762476 -1.850000 -4.914495 77 6 0 7.572628 -1.850000 -5.699815 78 1 0 6.969598 -0.961188 -5.463404 79 1 0 6.969598 -2.738812 -5.463404 80 6 0 7.990966 -1.850000 -7.160036 81 1 0 8.589349 -2.737287 -7.388716 82 1 0 8.589349 -0.962713 -7.388716 83 1 0 7.105935 -1.850000 -7.805564 84 6 0 12.269753 -1.850000 -2.960950 85 1 0 12.361216 -2.738860 -2.319635 86 1 0 12.361216 -0.961140 -2.319635 87 6 0 13.334223 -1.850000 -4.044410 88 1 0 14.331950 -1.850000 -3.592147 89 1 0 13.238537 -0.962743 -4.677817 90 1 0 13.238537 -2.737257 -4.677817 91 8 0 8.730151 -1.850000 4.932243 92 8 0 10.975809 -1.850000 3.641150 93 6 0 7.534623 -1.850000 5.710256 94 1 0 6.933388 -2.738784 5.469795 95 1 0 6.933388 -0.961216 5.469795 96 6 0 12.250682 -1.850000 3.003822 97 1 0 12.347363 -0.961095 2.363316 98 1 0 12.347363 -2.738905 2.363316 99 6 0 13.306503 -1.850000 4.095801 100 1 0 14.307851 -1.850000 3.651607 101 1 0 13.205580 -2.737236 4.728395 102 1 0 13.205580 -0.962764 4.728395 103 6 0 7.943185 -1.850000 7.173110 104 1 0 8.539888 -2.737362 7.405960 105 1 0 7.053522 -1.850000 7.812119 106 1 0 8.539888 -0.962638 7.405960 107 8 0 -10.730149 -1.850000 -4.932243 108 8 0 -12.975808 -1.850000 -3.641150 109 8 0 -10.762475 -1.850000 4.914495 110 8 0 -12.999700 -1.850000 3.608074 111 6 0 -14.269752 -1.850000 2.960950 112 1 0 -14.361215 -2.738860 2.319635 113 1 0 -14.361215 -0.961140 2.319635 114 6 0 -9.572627 -1.850000 5.699815 115 1 0 -8.969597 -2.738812 5.463404 116 1 0 -8.969597 -0.961188 5.463404 117 6 0 -15.334222 -1.850000 4.044410 118 1 0 -15.238536 -2.737257 4.677817 119 1 0 -16.331949 -1.850000 3.592147 120 1 0 -15.238536 -0.962743 4.677817 121 6 0 -9.990965 -1.850000 7.160036 122 1 0 -9.105934 -1.850000 7.805564 123 1 0 -10.589348 -2.737287 7.388716 124 1 0 -10.589348 -0.962713 7.388716 125 6 0 -14.250681 -1.850000 -3.003822 126 1 0 -14.347362 -0.961095 -2.363316 127 1 0 -14.347362 -2.738905 -2.363316 128 6 0 -15.306502 -1.850000 -4.095801 129 1 0 -15.205579 -0.962764 -4.728395 130 1 0 -16.307850 -1.850000 -3.651607 131 1 0 -15.205579 -2.737236 -4.728395 132 6 0 -9.534622 -1.850000 -5.710256 133 1 0 -8.933387 -2.738784 -5.469795 134 1 0 -8.933387 -0.961216 -5.469795 135 6 0 -9.943184 -1.850000 -7.173110 136 1 0 -9.053521 -1.850000 -7.812119 137 1 0 -10.539887 -0.962638 -7.405960 138 1 0 -10.539887 -2.737362 -7.405960 139 8 0 -1.117388 -1.850000 -6.301507 140 8 0 -0.882611 -1.850000 6.301507 141 6 0 -2.069672 -1.850000 7.093780 142 1 0 -2.673593 -2.738742 6.860877 143 1 0 -2.673593 -0.961258 6.860877 144 6 0 -1.644743 -1.850000 8.551979 145 1 0 -1.045815 -2.737564 8.778670 146 1 0 -2.526782 -1.850000 9.201459 147 1 0 -1.045815 -0.962436 8.778670 148 6 0 0.069673 -1.850000 -7.093780 149 1 0 0.673594 -0.961258 -6.860877 150 1 0 0.673594 -2.738742 -6.860877 151 6 0 -0.355256 -1.850000 -8.551979 152 1 0 0.526783 -1.850000 -9.201459 153 1 0 -0.954184 -0.962436 -8.778670 154 1 0 -0.954184 -2.737564 -8.778670 155 6 0 1.004397 1.850000 -2.140381 156 6 0 -0.218739 1.850000 -2.835913 157 6 0 -0.213958 1.850000 -4.238706 158 6 0 0.997797 1.850000 -4.941665 159 6 0 2.213197 1.850000 -4.252764 160 6 0 2.217302 1.850000 -2.840662 161 6 0 3.447274 1.850000 -2.120620 162 1 0 -4.863054 1.850000 -2.457635 163 6 0 -4.903538 1.850000 -1.375914 164 6 0 -4.911912 1.850000 1.382692 165 6 0 -6.146017 1.850000 -0.713356 166 6 0 -3.680334 1.850000 -0.708299 167 6 0 -3.684504 1.850000 0.722555 168 6 0 -6.150341 1.850000 0.712430 169 1 0 -4.878643 1.850000 2.464721 170 6 0 -7.409118 1.850000 -1.446231 171 6 0 -9.857985 1.850000 -2.865938 172 6 0 -7.440691 1.850000 -2.863997 173 6 0 -8.635073 1.850000 -0.739702 174 6 0 -9.841519 1.850000 -1.484508 175 6 0 -8.623405 1.850000 -3.576081 176 1 0 -6.512044 1.850000 -3.415872 177 1 0 -10.788173 1.850000 -0.964070 178 6 0 -8.639636 1.850000 0.722172 179 6 0 -8.647156 1.850000 3.558416 180 6 0 -9.850961 1.850000 1.458963 181 6 0 -7.418372 1.850000 1.436867 182 6 0 -7.459628 1.850000 2.854438 183 6 0 -9.876858 1.850000 2.840232 184 1 0 -10.794022 1.850000 0.932137 185 1 0 -6.534436 1.850000 3.412182 186 6 0 -2.467139 1.850000 -1.449183 187 6 0 -1.444359 1.850000 -2.107839 188 6 0 -2.474158 1.850000 1.467957 189 6 0 -1.447275 1.850000 2.120620 190 6 0 -0.217303 1.850000 2.840662 191 6 0 2.213957 1.850000 4.238706 192 6 0 -0.213198 1.850000 4.252764 193 6 0 0.995602 1.850000 2.140381 194 6 0 2.218738 1.850000 2.835913 195 6 0 1.002202 1.850000 4.941665 196 1 0 -1.160227 1.850000 4.777153 197 1 0 0.992158 1.850000 1.058210 198 1 0 3.143669 1.850000 4.796620 199 1 0 1.007841 1.850000 -1.058210 200 1 0 -1.143670 1.850000 -4.796620 201 1 0 3.160226 1.850000 -4.777153 202 6 0 4.474157 1.850000 -1.467957 203 6 0 3.444358 1.850000 2.107839 204 6 0 4.467138 1.850000 1.449183 205 6 0 5.684503 1.850000 -0.722555 206 6 0 8.146016 1.850000 0.713356 207 6 0 5.680333 1.850000 0.708299 208 6 0 6.911911 1.850000 -1.382692 209 6 0 8.150340 1.850000 -0.712430 210 6 0 6.903537 1.850000 1.375914 211 1 0 6.878642 1.850000 -2.464721 212 1 0 6.863053 1.850000 2.457635 213 6 0 9.418371 1.850000 -1.436867 214 6 0 11.876857 1.850000 -2.840232 215 6 0 10.639635 1.850000 -0.722172 216 6 0 9.459626 1.850000 -2.854438 217 6 0 10.647155 1.850000 -3.558416 218 6 0 11.850960 1.850000 -1.458963 219 1 0 8.534435 1.850000 -3.412182 220 1 0 12.794021 1.850000 -0.932137 221 6 0 9.409117 1.850000 1.446231 222 6 0 11.857984 1.850000 2.865938 223 6 0 9.440690 1.850000 2.863997 224 6 0 10.635072 1.850000 0.739702 225 6 0 11.841518 1.850000 1.484508 226 6 0 10.623404 1.850000 3.576081 227 1 0 8.512043 1.850000 3.415872 228 1 0 12.788172 1.850000 0.964070 229 8 0 12.999700 1.850000 -3.608074 230 8 0 10.762475 1.850000 -4.914495 231 6 0 9.572627 1.850000 -5.699815 232 1 0 8.969597 2.738812 -5.463404 233 1 0 8.969597 0.961188 -5.463404 234 6 0 9.990965 1.850000 -7.160036 235 1 0 10.589348 0.962713 -7.388716 236 1 0 10.589348 2.737287 -7.388716 237 1 0 9.105934 1.850000 -7.805564 238 6 0 14.269752 1.850000 -2.960950 239 1 0 14.361215 0.961140 -2.319635 240 1 0 14.361215 2.738860 -2.319635 241 6 0 15.334222 1.850000 -4.044410 242 1 0 16.331949 1.850000 -3.592147 243 1 0 15.238536 2.737257 -4.677817 244 1 0 15.238536 0.962743 -4.677817 245 8 0 10.730149 1.850000 4.932243 246 8 0 12.975808 1.850000 3.641150 247 6 0 9.534622 1.850000 5.710256 248 1 0 8.933387 0.961216 5.469795 249 1 0 8.933387 2.738784 5.469795 250 6 0 14.250681 1.850000 3.003822 251 1 0 14.347362 2.738905 2.363316 252 1 0 14.347362 0.961095 2.363316 253 6 0 15.306502 1.850000 4.095801 254 1 0 16.307850 1.850000 3.651607 255 1 0 15.205579 0.962764 4.728395 256 1 0 15.205579 2.737236 4.728395 257 6 0 9.943184 1.850000 7.173110 258 1 0 10.539887 0.962638 7.405960 259 1 0 9.053521 1.850000 7.812119 260 1 0 10.539887 2.737362 7.405960 261 8 0 -8.730151 1.850000 -4.932243 262 8 0 -10.975809 1.850000 -3.641150 263 8 0 -8.762476 1.850000 4.914495 264 8 0 -10.999701 1.850000 3.608075 265 6 0 -12.269753 1.850000 2.960950 266 1 0 -12.361216 0.961140 2.319635 267 1 0 -12.361216 2.738860 2.319635 268 6 0 -7.572628 1.850000 5.699815 269 1 0 -6.969598 0.961188 5.463404 270 1 0 -6.969598 2.738812 5.463404 271 6 0 -13.334223 1.850000 4.044410 272 1 0 -13.238537 0.962743 4.677817 273 1 0 -14.331950 1.850000 3.592147 274 1 0 -13.238537 2.737257 4.677817 275 6 0 -7.990966 1.850000 7.160036 276 1 0 -7.105935 1.850000 7.805564 277 1 0 -8.589349 0.962713 7.388716 278 1 0 -8.589349 2.737287 7.388716 279 6 0 -12.250682 1.850000 -3.003822 280 1 0 -12.347363 2.738905 -2.363316 281 1 0 -12.347363 0.961095 -2.363316 282 6 0 -13.306503 1.850000 -4.095801 283 1 0 -13.205580 2.737236 -4.728395 284 1 0 -14.307851 1.850000 -3.651607 285 1 0 -13.205580 0.962764 -4.728395 286 6 0 -7.534623 1.850000 -5.710256 287 1 0 -6.933388 0.961216 -5.469795 288 1 0 -6.933388 2.738784 -5.469795 289 6 0 -7.943185 1.850000 -7.173110 290 1 0 -7.053522 1.850000 -7.812119 291 1 0 -8.539888 2.737362 -7.405960 292 1 0 -8.539888 0.962638 -7.405960 293 8 0 0.882611 1.850000 -6.301507 294 8 0 1.117388 1.850000 6.301507 295 6 0 -0.069673 1.850000 7.093780 296 1 0 -0.673594 0.961258 6.860877 297 1 0 -0.673594 2.738742 6.860877 298 6 0 0.355256 1.850000 8.551979 299 1 0 0.954184 0.962436 8.778670 300 1 0 -0.526783 1.850000 9.201459 301 1 0 0.954184 2.737564 8.778670 302 6 0 2.069672 1.850000 -7.093780 303 1 0 2.673593 2.738742 -6.860877 304 1 0 2.673593 0.961258 -6.860877 305 6 0 1.644743 1.850000 -8.551979 306 1 0 2.526782 1.850000 -9.201459 307 1 0 1.045815 2.737564 -8.778670 308 1 0 1.045815 0.962436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.7 long axis 2.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245601 -1.850001 -2.140381 2 6 0 -2.468737 -1.850001 -2.835913 3 6 0 -2.463957 -1.850001 -4.238706 4 6 0 -1.252201 -1.850001 -4.941665 5 6 0 -0.036801 -1.850001 -4.252764 6 6 0 -0.032697 -1.850001 -2.840662 7 6 0 1.197275 -1.850001 -2.120620 8 1 0 -7.113052 -1.850001 -2.457635 9 6 0 -7.153537 -1.850001 -1.375914 10 6 0 -7.161910 -1.850001 1.382692 11 6 0 -8.396015 -1.850001 -0.713356 12 6 0 -5.930333 -1.850001 -0.708299 13 6 0 -5.934503 -1.850001 0.722555 14 6 0 -8.400340 -1.850001 0.712430 15 1 0 -7.128642 -1.850001 2.464721 16 6 0 -9.659116 -1.850001 -1.446231 17 6 0 -12.107984 -1.850001 -2.865938 18 6 0 -9.690690 -1.850001 -2.863997 19 6 0 -10.885072 -1.850001 -0.739702 20 6 0 -12.091518 -1.850001 -1.484508 21 6 0 -10.873404 -1.850001 -3.576081 22 1 0 -8.762043 -1.850001 -3.415872 23 1 0 -13.038171 -1.850001 -0.964070 24 6 0 -10.889634 -1.850001 0.722172 25 6 0 -10.897155 -1.850001 3.558416 26 6 0 -12.100959 -1.850001 1.458963 27 6 0 -9.668370 -1.850001 1.436867 28 6 0 -9.709626 -1.850001 2.854438 29 6 0 -12.126857 -1.850001 2.840232 30 1 0 -13.044020 -1.850001 0.932137 31 1 0 -8.784434 -1.850001 3.412182 32 6 0 -4.717137 -1.850001 -1.449183 33 6 0 -3.694358 -1.850001 -2.107839 34 6 0 -4.724156 -1.850001 1.467957 35 6 0 -3.697273 -1.850001 2.120620 36 6 0 -2.467301 -1.850001 2.840662 37 6 0 -0.036042 -1.850001 4.238706 38 6 0 -2.463197 -1.850001 4.252764 39 6 0 -1.254397 -1.850001 2.140381 40 6 0 -0.031261 -1.850001 2.835913 41 6 0 -1.247797 -1.850001 4.941665 42 1 0 -3.410226 -1.850001 4.777153 43 1 0 -1.257840 -1.850001 1.058210 44 1 0 0.893670 -1.850001 4.796620 45 1 0 -1.242158 -1.850001 -1.058210 46 1 0 -3.393668 -1.850001 -4.796620 47 1 0 0.910228 -1.850001 -4.777153 48 6 0 2.224158 -1.850001 -1.467957 49 6 0 1.194360 -1.850001 2.107839 50 6 0 2.217139 -1.850001 1.449183 51 6 0 3.434505 -1.850001 -0.722555 52 6 0 5.896017 -1.850001 0.713356 53 6 0 3.430335 -1.850001 0.708299 54 6 0 4.661912 -1.850001 -1.382692 55 6 0 5.900342 -1.850001 -0.712430 56 6 0 4.653539 -1.850001 1.375914 57 1 0 4.628644 -1.850001 -2.464721 58 1 0 4.613054 -1.850001 2.457635 59 6 0 7.168372 -1.850001 -1.436867 60 6 0 9.626859 -1.850001 -2.840232 61 6 0 8.389636 -1.850001 -0.722172 62 6 0 7.209628 -1.850001 -2.854438 63 6 0 8.397157 -1.850001 -3.558416 64 6 0 9.600961 -1.850001 -1.458963 65 1 0 6.284436 -1.850001 -3.412182 66 1 0 10.544022 -1.850001 -0.932137 67 6 0 7.159118 -1.850001 1.446231 68 6 0 9.607986 -1.850001 2.865938 69 6 0 7.190692 -1.850001 2.863997 70 6 0 8.385074 -1.850001 0.739702 71 6 0 9.591520 -1.850001 1.484508 72 6 0 8.373406 -1.850001 3.576081 73 1 0 6.262044 -1.850001 3.415872 74 1 0 10.538173 -1.850001 0.964070 75 8 0 10.749702 -1.850001 -3.608075 76 8 0 8.512477 -1.850001 -4.914495 77 6 0 7.322628 -1.850001 -5.699815 78 1 0 6.719599 -0.961189 -5.463404 79 1 0 6.719599 -2.738813 -5.463404 80 6 0 7.740966 -1.850001 -7.160036 81 1 0 8.339349 -2.737288 -7.388716 82 1 0 8.339349 -0.962714 -7.388716 83 1 0 6.855936 -1.850001 -7.805564 84 6 0 12.019754 -1.850001 -2.960950 85 1 0 12.111217 -2.738861 -2.319635 86 1 0 12.111217 -0.961141 -2.319635 87 6 0 13.084224 -1.850001 -4.044410 88 1 0 14.081951 -1.850001 -3.592147 89 1 0 12.988537 -0.962744 -4.677817 90 1 0 12.988537 -2.737258 -4.677817 91 8 0 8.480151 -1.850001 4.932243 92 8 0 10.725809 -1.850001 3.641150 93 6 0 7.284624 -1.850001 5.710256 94 1 0 6.683388 -2.738785 5.469795 95 1 0 6.683388 -0.961217 5.469795 96 6 0 12.000682 -1.850001 3.003822 97 1 0 12.097363 -0.961096 2.363316 98 1 0 12.097363 -2.738906 2.363316 99 6 0 13.056503 -1.850001 4.095801 100 1 0 14.057851 -1.850001 3.651607 101 1 0 12.955580 -2.737237 4.728395 102 1 0 12.955580 -0.962765 4.728395 103 6 0 7.693185 -1.850001 7.173110 104 1 0 8.289889 -2.737363 7.405960 105 1 0 6.803522 -1.850001 7.812119 106 1 0 8.289889 -0.962639 7.405960 107 8 0 -10.980149 -1.850001 -4.932243 108 8 0 -13.225807 -1.850001 -3.641150 109 8 0 -11.012475 -1.850001 4.914495 110 8 0 -13.249700 -1.850001 3.608074 111 6 0 -14.519752 -1.850001 2.960950 112 1 0 -14.611215 -2.738861 2.319635 113 1 0 -14.611215 -0.961141 2.319635 114 6 0 -9.822627 -1.850001 5.699815 115 1 0 -9.219597 -2.738813 5.463404 116 1 0 -9.219597 -0.961189 5.463404 117 6 0 -15.584222 -1.850001 4.044410 118 1 0 -15.488536 -2.737258 4.677817 119 1 0 -16.581949 -1.850001 3.592147 120 1 0 -15.488536 -0.962744 4.677817 121 6 0 -10.240964 -1.850001 7.160036 122 1 0 -9.355934 -1.850001 7.805564 123 1 0 -10.839347 -2.737288 7.388716 124 1 0 -10.839347 -0.962714 7.388716 125 6 0 -14.500680 -1.850001 -3.003822 126 1 0 -14.597361 -0.961096 -2.363316 127 1 0 -14.597361 -2.738906 -2.363316 128 6 0 -15.556501 -1.850001 -4.095801 129 1 0 -15.455578 -0.962765 -4.728395 130 1 0 -16.557850 -1.850001 -3.651607 131 1 0 -15.455578 -2.737237 -4.728395 132 6 0 -9.784622 -1.850001 -5.710256 133 1 0 -9.183386 -2.738785 -5.469795 134 1 0 -9.183386 -0.961217 -5.469795 135 6 0 -10.193183 -1.850001 -7.173110 136 1 0 -9.303520 -1.850001 -7.812119 137 1 0 -10.789887 -0.962639 -7.405960 138 1 0 -10.789887 -2.737363 -7.405960 139 8 0 -1.367387 -1.850001 -6.301507 140 8 0 -1.132611 -1.850001 6.301507 141 6 0 -2.319671 -1.850001 7.093780 142 1 0 -2.923592 -2.738743 6.860877 143 1 0 -2.923592 -0.961259 6.860877 144 6 0 -1.894743 -1.850001 8.551979 145 1 0 -1.295815 -2.737565 8.778670 146 1 0 -2.776781 -1.850001 9.201459 147 1 0 -1.295815 -0.962437 8.778670 148 6 0 -0.180327 -1.850001 -7.093780 149 1 0 0.423594 -0.961259 -6.860877 150 1 0 0.423594 -2.738743 -6.860877 151 6 0 -0.605255 -1.850001 -8.551979 152 1 0 0.276783 -1.850001 -9.201459 153 1 0 -1.204183 -0.962437 -8.778670 154 1 0 -1.204183 -2.737565 -8.778670 155 6 0 1.254397 1.850001 -2.140381 156 6 0 0.031261 1.850001 -2.835913 157 6 0 0.036042 1.850001 -4.238706 158 6 0 1.247797 1.850001 -4.941665 159 6 0 2.463197 1.850001 -4.252764 160 6 0 2.467301 1.850001 -2.840662 161 6 0 3.697273 1.850001 -2.120620 162 1 0 -4.613054 1.850001 -2.457635 163 6 0 -4.653539 1.850001 -1.375914 164 6 0 -4.661912 1.850001 1.382692 165 6 0 -5.896017 1.850001 -0.713356 166 6 0 -3.430335 1.850001 -0.708299 167 6 0 -3.434505 1.850001 0.722555 168 6 0 -5.900342 1.850001 0.712430 169 1 0 -4.628644 1.850001 2.464721 170 6 0 -7.159118 1.850001 -1.446231 171 6 0 -9.607986 1.850001 -2.865938 172 6 0 -7.190692 1.850001 -2.863997 173 6 0 -8.385074 1.850001 -0.739702 174 6 0 -9.591520 1.850001 -1.484508 175 6 0 -8.373406 1.850001 -3.576081 176 1 0 -6.262044 1.850001 -3.415872 177 1 0 -10.538173 1.850001 -0.964070 178 6 0 -8.389636 1.850001 0.722172 179 6 0 -8.397157 1.850001 3.558416 180 6 0 -9.600961 1.850001 1.458963 181 6 0 -7.168372 1.850001 1.436867 182 6 0 -7.209628 1.850001 2.854438 183 6 0 -9.626859 1.850001 2.840232 184 1 0 -10.544022 1.850001 0.932137 185 1 0 -6.284436 1.850001 3.412182 186 6 0 -2.217139 1.850001 -1.449183 187 6 0 -1.194360 1.850001 -2.107839 188 6 0 -2.224158 1.850001 1.467957 189 6 0 -1.197275 1.850001 2.120620 190 6 0 0.032697 1.850001 2.840662 191 6 0 2.463957 1.850001 4.238706 192 6 0 0.036801 1.850001 4.252764 193 6 0 1.245601 1.850001 2.140381 194 6 0 2.468737 1.850001 2.835913 195 6 0 1.252201 1.850001 4.941665 196 1 0 -0.910228 1.850001 4.777153 197 1 0 1.242158 1.850001 1.058210 198 1 0 3.393668 1.850001 4.796620 199 1 0 1.257840 1.850001 -1.058210 200 1 0 -0.893670 1.850001 -4.796620 201 1 0 3.410226 1.850001 -4.777153 202 6 0 4.724156 1.850001 -1.467957 203 6 0 3.694358 1.850001 2.107839 204 6 0 4.717137 1.850001 1.449183 205 6 0 5.934503 1.850001 -0.722555 206 6 0 8.396015 1.850001 0.713356 207 6 0 5.930333 1.850001 0.708299 208 6 0 7.161910 1.850001 -1.382692 209 6 0 8.400340 1.850001 -0.712430 210 6 0 7.153537 1.850001 1.375914 211 1 0 7.128642 1.850001 -2.464721 212 1 0 7.113052 1.850001 2.457635 213 6 0 9.668370 1.850001 -1.436867 214 6 0 12.126857 1.850001 -2.840232 215 6 0 10.889634 1.850001 -0.722172 216 6 0 9.709626 1.850001 -2.854438 217 6 0 10.897155 1.850001 -3.558416 218 6 0 12.100959 1.850001 -1.458963 219 1 0 8.784434 1.850001 -3.412182 220 1 0 13.044020 1.850001 -0.932137 221 6 0 9.659116 1.850001 1.446231 222 6 0 12.107984 1.850001 2.865938 223 6 0 9.690690 1.850001 2.863997 224 6 0 10.885072 1.850001 0.739702 225 6 0 12.091518 1.850001 1.484508 226 6 0 10.873404 1.850001 3.576081 227 1 0 8.762043 1.850001 3.415872 228 1 0 13.038171 1.850001 0.964070 229 8 0 13.249700 1.850001 -3.608074 230 8 0 11.012475 1.850001 -4.914495 231 6 0 9.822627 1.850001 -5.699815 232 1 0 9.219597 2.738813 -5.463404 233 1 0 9.219597 0.961189 -5.463404 234 6 0 10.240964 1.850001 -7.160036 235 1 0 10.839347 0.962714 -7.388716 236 1 0 10.839347 2.737288 -7.388716 237 1 0 9.355934 1.850001 -7.805564 238 6 0 14.519752 1.850001 -2.960950 239 1 0 14.611215 0.961141 -2.319635 240 1 0 14.611215 2.738861 -2.319635 241 6 0 15.584222 1.850001 -4.044410 242 1 0 16.581949 1.850001 -3.592147 243 1 0 15.488536 2.737258 -4.677817 244 1 0 15.488536 0.962744 -4.677817 245 8 0 10.980149 1.850001 4.932243 246 8 0 13.225807 1.850001 3.641150 247 6 0 9.784622 1.850001 5.710256 248 1 0 9.183386 0.961217 5.469795 249 1 0 9.183386 2.738785 5.469795 250 6 0 14.500680 1.850001 3.003822 251 1 0 14.597361 2.738906 2.363316 252 1 0 14.597361 0.961096 2.363316 253 6 0 15.556501 1.850001 4.095801 254 1 0 16.557850 1.850001 3.651607 255 1 0 15.455578 0.962765 4.728395 256 1 0 15.455578 2.737237 4.728395 257 6 0 10.193183 1.850001 7.173110 258 1 0 10.789887 0.962639 7.405960 259 1 0 9.303520 1.850001 7.812119 260 1 0 10.789887 2.737363 7.405960 261 8 0 -8.480151 1.850001 -4.932243 262 8 0 -10.725809 1.850001 -3.641150 263 8 0 -8.512477 1.850001 4.914495 264 8 0 -10.749702 1.850001 3.608075 265 6 0 -12.019754 1.850001 2.960950 266 1 0 -12.111217 0.961141 2.319635 267 1 0 -12.111217 2.738861 2.319635 268 6 0 -7.322628 1.850001 5.699815 269 1 0 -6.719599 0.961189 5.463404 270 1 0 -6.719599 2.738813 5.463404 271 6 0 -13.084224 1.850001 4.044410 272 1 0 -12.988537 0.962744 4.677817 273 1 0 -14.081951 1.850001 3.592147 274 1 0 -12.988537 2.737258 4.677817 275 6 0 -7.740966 1.850001 7.160036 276 1 0 -6.855936 1.850001 7.805564 277 1 0 -8.339349 0.962714 7.388716 278 1 0 -8.339349 2.737288 7.388716 279 6 0 -12.000682 1.850001 -3.003822 280 1 0 -12.097363 2.738906 -2.363316 281 1 0 -12.097363 0.961096 -2.363316 282 6 0 -13.056503 1.850001 -4.095801 283 1 0 -12.955580 2.737237 -4.728395 284 1 0 -14.057851 1.850001 -3.651607 285 1 0 -12.955580 0.962765 -4.728395 286 6 0 -7.284624 1.850001 -5.710256 287 1 0 -6.683388 0.961217 -5.469795 288 1 0 -6.683388 2.738785 -5.469795 289 6 0 -7.693185 1.850001 -7.173110 290 1 0 -6.803522 1.850001 -7.812119 291 1 0 -8.289889 2.737363 -7.405960 292 1 0 -8.289889 0.962639 -7.405960 293 8 0 1.132611 1.850001 -6.301507 294 8 0 1.367387 1.850001 6.301507 295 6 0 0.180327 1.850001 7.093780 296 1 0 -0.423594 0.961259 6.860877 297 1 0 -0.423594 2.738743 6.860877 298 6 0 0.605255 1.850001 8.551979 299 1 0 1.204183 0.962437 8.778670 300 1 0 -0.276783 1.850001 9.201459 301 1 0 1.204183 2.737565 8.778670 302 6 0 2.319671 1.850001 -7.093780 303 1 0 2.923592 2.738743 -6.860877 304 1 0 2.923592 0.961259 -6.860877 305 6 0 1.894743 1.850001 -8.551979 306 1 0 2.776781 1.850001 -9.201459 307 1 0 1.295815 2.737565 -8.778670 308 1 0 1.295815 0.962437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.7 long axis 3.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495602 -1.850000 -2.140381 2 6 0 -2.718738 -1.850000 -2.835913 3 6 0 -2.713957 -1.850000 -4.238706 4 6 0 -1.502202 -1.850000 -4.941665 5 6 0 -0.286802 -1.850000 -4.252764 6 6 0 -0.282697 -1.850000 -2.840662 7 6 0 0.947274 -1.850000 -2.120620 8 1 0 -7.363053 -1.850000 -2.457635 9 6 0 -7.403538 -1.850000 -1.375914 10 6 0 -7.411911 -1.850000 1.382692 11 6 0 -8.646016 -1.850000 -0.713356 12 6 0 -6.180333 -1.850000 -0.708299 13 6 0 -6.184504 -1.850000 0.722555 14 6 0 -8.650341 -1.850000 0.712430 15 1 0 -7.378643 -1.850000 2.464721 16 6 0 -9.909117 -1.850000 -1.446231 17 6 0 -12.357984 -1.850000 -2.865938 18 6 0 -9.940691 -1.850000 -2.863997 19 6 0 -11.135072 -1.850000 -0.739702 20 6 0 -12.341518 -1.850000 -1.484508 21 6 0 -11.123405 -1.850000 -3.576081 22 1 0 -9.012043 -1.850000 -3.415872 23 1 0 -13.288172 -1.850000 -0.964070 24 6 0 -11.139635 -1.850000 0.722172 25 6 0 -11.147155 -1.850000 3.558416 26 6 0 -12.350960 -1.850000 1.458963 27 6 0 -9.918371 -1.850000 1.436867 28 6 0 -9.959627 -1.850000 2.854438 29 6 0 -12.376858 -1.850000 2.840232 30 1 0 -13.294021 -1.850000 0.932137 31 1 0 -9.034435 -1.850000 3.412182 32 6 0 -4.967138 -1.850000 -1.449183 33 6 0 -3.944359 -1.850000 -2.107839 34 6 0 -4.974157 -1.850000 1.467957 35 6 0 -3.947274 -1.850000 2.120620 36 6 0 -2.717302 -1.850000 2.840662 37 6 0 -0.286042 -1.850000 4.238706 38 6 0 -2.713198 -1.850000 4.252764 39 6 0 -1.504398 -1.850000 2.140381 40 6 0 -0.281262 -1.850000 2.835913 41 6 0 -1.497797 -1.850000 4.941665 42 1 0 -3.660226 -1.850000 4.777153 43 1 0 -1.507841 -1.850000 1.058210 44 1 0 0.643670 -1.850000 4.796620 45 1 0 -1.492158 -1.850000 -1.058210 46 1 0 -3.643669 -1.850000 -4.796620 47 1 0 0.660227 -1.850000 -4.777153 48 6 0 1.974158 -1.850000 -1.467957 49 6 0 0.944359 -1.850000 2.107839 50 6 0 1.967139 -1.850000 1.449183 51 6 0 3.184504 -1.850000 -0.722555 52 6 0 5.646017 -1.850000 0.713356 53 6 0 3.180334 -1.850000 0.708299 54 6 0 4.411911 -1.850000 -1.382692 55 6 0 5.650341 -1.850000 -0.712430 56 6 0 4.403538 -1.850000 1.375914 57 1 0 4.378643 -1.850000 -2.464721 58 1 0 4.363053 -1.850000 2.457635 59 6 0 6.918372 -1.850000 -1.436867 60 6 0 9.376858 -1.850000 -2.840232 61 6 0 8.139635 -1.850000 -0.722172 62 6 0 6.959627 -1.850000 -2.854438 63 6 0 8.147156 -1.850000 -3.558416 64 6 0 9.350960 -1.850000 -1.458963 65 1 0 6.034435 -1.850000 -3.412182 66 1 0 10.294021 -1.850000 -0.932137 67 6 0 6.909117 -1.850000 1.446231 68 6 0 9.357985 -1.850000 2.865938 69 6 0 6.940691 -1.850000 2.863997 70 6 0 8.135073 -1.850000 0.739702 71 6 0 9.341519 -1.850000 1.484508 72 6 0 8.123405 -1.850000 3.576081 73 1 0 6.012044 -1.850000 3.415872 74 1 0 10.288173 -1.850000 0.964070 75 8 0 10.499701 -1.850000 -3.608075 76 8 0 8.262476 -1.850000 -4.914495 77 6 0 7.072628 -1.850000 -5.699815 78 1 0 6.469598 -0.961188 -5.463404 79 1 0 6.469598 -2.738812 -5.463404 80 6 0 7.490966 -1.850000 -7.160036 81 1 0 8.089348 -2.737287 -7.388716 82 1 0 8.089348 -0.962713 -7.388716 83 1 0 6.605935 -1.850000 -7.805564 84 6 0 11.769753 -1.850000 -2.960950 85 1 0 11.861216 -2.738860 -2.319635 86 1 0 11.861216 -0.961140 -2.319635 87 6 0 12.834223 -1.850000 -4.044410 88 1 0 13.831950 -1.850000 -3.592147 89 1 0 12.738537 -0.962743 -4.677817 90 1 0 12.738537 -2.737257 -4.677817 91 8 0 8.230150 -1.850000 4.932243 92 8 0 10.475808 -1.850000 3.641150 93 6 0 7.034623 -1.850000 5.710256 94 1 0 6.433387 -2.738784 5.469795 95 1 0 6.433387 -0.961216 5.469795 96 6 0 11.750682 -1.850000 3.003822 97 1 0 11.847363 -0.961095 2.363316 98 1 0 11.847363 -2.738905 2.363316 99 6 0 12.806503 -1.850000 4.095801 100 1 0 13.807851 -1.850000 3.651607 101 1 0 12.705580 -2.737236 4.728395 102 1 0 12.705580 -0.962764 4.728395 103 6 0 7.443184 -1.850000 7.173110 104 1 0 8.039888 -2.737362 7.405960 105 1 0 6.553521 -1.850000 7.812119 106 1 0 8.039888 -0.962638 7.405960 107 8 0 -11.230150 -1.850000 -4.932243 108 8 0 -13.475808 -1.850000 -3.641150 109 8 0 -11.262475 -1.850000 4.914495 110 8 0 -13.499700 -1.850000 3.608074 111 6 0 -14.769753 -1.850000 2.960950 112 1 0 -14.861215 -2.738860 2.319635 113 1 0 -14.861215 -0.961140 2.319635 114 6 0 -10.072627 -1.850000 5.699815 115 1 0 -9.469597 -2.738812 5.463404 116 1 0 -9.469597 -0.961188 5.463404 117 6 0 -15.834222 -1.850000 4.044410 118 1 0 -15.738536 -2.737257 4.677817 119 1 0 -16.831949 -1.850000 3.592147 120 1 0 -15.738536 -0.962743 4.677817 121 6 0 -10.490965 -1.850000 7.160036 122 1 0 -9.605935 -1.850000 7.805564 123 1 0 -11.089348 -2.737287 7.388716 124 1 0 -11.089348 -0.962713 7.388716 125 6 0 -14.750681 -1.850000 -3.003822 126 1 0 -14.847362 -0.961095 -2.363316 127 1 0 -14.847362 -2.738905 -2.363316 128 6 0 -15.806502 -1.850000 -4.095801 129 1 0 -15.705579 -0.962764 -4.728395 130 1 0 -16.807850 -1.850000 -3.651607 131 1 0 -15.705579 -2.737236 -4.728395 132 6 0 -10.034623 -1.850000 -5.710256 133 1 0 -9.433387 -2.738784 -5.469795 134 1 0 -9.433387 -0.961216 -5.469795 135 6 0 -10.443184 -1.850000 -7.173110 136 1 0 -9.553521 -1.850000 -7.812119 137 1 0 -11.039887 -0.962638 -7.405960 138 1 0 -11.039887 -2.737362 -7.405960 139 8 0 -1.617388 -1.850000 -6.301507 140 8 0 -1.382612 -1.850000 6.301507 141 6 0 -2.569672 -1.850000 7.093780 142 1 0 -3.173593 -2.738742 6.860877 143 1 0 -3.173593 -0.961258 6.860877 144 6 0 -2.144744 -1.850000 8.551979 145 1 0 -1.545816 -2.737564 8.778670 146 1 0 -3.026782 -1.850000 9.201459 147 1 0 -1.545816 -0.962436 8.778670 148 6 0 -0.430327 -1.850000 -7.093780 149 1 0 0.173594 -0.961258 -6.860877 150 1 0 0.173594 -2.738742 -6.860877 151 6 0 -0.855256 -1.850000 -8.551979 152 1 0 0.026782 -1.850000 -9.201459 153 1 0 -1.454184 -0.962436 -8.778670 154 1 0 -1.454184 -2.737564 -8.778670 155 6 0 1.504398 1.850000 -2.140381 156 6 0 0.281262 1.850000 -2.835913 157 6 0 0.286042 1.850000 -4.238706 158 6 0 1.497797 1.850000 -4.941665 159 6 0 2.713198 1.850000 -4.252764 160 6 0 2.717302 1.850000 -2.840662 161 6 0 3.947274 1.850000 -2.120620 162 1 0 -4.363053 1.850000 -2.457635 163 6 0 -4.403538 1.850000 -1.375914 164 6 0 -4.411911 1.850000 1.382692 165 6 0 -5.646017 1.850000 -0.713356 166 6 0 -3.180334 1.850000 -0.708299 167 6 0 -3.184504 1.850000 0.722555 168 6 0 -5.650341 1.850000 0.712430 169 1 0 -4.378643 1.850000 2.464721 170 6 0 -6.909117 1.850000 -1.446231 171 6 0 -9.357985 1.850000 -2.865938 172 6 0 -6.940691 1.850000 -2.863997 173 6 0 -8.135073 1.850000 -0.739702 174 6 0 -9.341519 1.850000 -1.484508 175 6 0 -8.123405 1.850000 -3.576081 176 1 0 -6.012044 1.850000 -3.415872 177 1 0 -10.288173 1.850000 -0.964070 178 6 0 -8.139635 1.850000 0.722172 179 6 0 -8.147156 1.850000 3.558416 180 6 0 -9.350960 1.850000 1.458963 181 6 0 -6.918372 1.850000 1.436867 182 6 0 -6.959627 1.850000 2.854438 183 6 0 -9.376858 1.850000 2.840232 184 1 0 -10.294021 1.850000 0.932137 185 1 0 -6.034435 1.850000 3.412182 186 6 0 -1.967139 1.850000 -1.449183 187 6 0 -0.944359 1.850000 -2.107839 188 6 0 -1.974158 1.850000 1.467957 189 6 0 -0.947274 1.850000 2.120620 190 6 0 0.282697 1.850000 2.840662 191 6 0 2.713957 1.850000 4.238706 192 6 0 0.286802 1.850000 4.252764 193 6 0 1.495602 1.850000 2.140381 194 6 0 2.718738 1.850000 2.835913 195 6 0 1.502202 1.850000 4.941665 196 1 0 -0.660227 1.850000 4.777153 197 1 0 1.492158 1.850000 1.058210 198 1 0 3.643669 1.850000 4.796620 199 1 0 1.507841 1.850000 -1.058210 200 1 0 -0.643670 1.850000 -4.796620 201 1 0 3.660226 1.850000 -4.777153 202 6 0 4.974157 1.850000 -1.467957 203 6 0 3.944359 1.850000 2.107839 204 6 0 4.967138 1.850000 1.449183 205 6 0 6.184504 1.850000 -0.722555 206 6 0 8.646016 1.850000 0.713356 207 6 0 6.180333 1.850000 0.708299 208 6 0 7.411911 1.850000 -1.382692 209 6 0 8.650341 1.850000 -0.712430 210 6 0 7.403538 1.850000 1.375914 211 1 0 7.378643 1.850000 -2.464721 212 1 0 7.363053 1.850000 2.457635 213 6 0 9.918371 1.850000 -1.436867 214 6 0 12.376858 1.850000 -2.840232 215 6 0 11.139635 1.850000 -0.722172 216 6 0 9.959627 1.850000 -2.854438 217 6 0 11.147155 1.850000 -3.558416 218 6 0 12.350960 1.850000 -1.458963 219 1 0 9.034435 1.850000 -3.412182 220 1 0 13.294021 1.850000 -0.932137 221 6 0 9.909117 1.850000 1.446231 222 6 0 12.357984 1.850000 2.865938 223 6 0 9.940691 1.850000 2.863997 224 6 0 11.135072 1.850000 0.739702 225 6 0 12.341518 1.850000 1.484508 226 6 0 11.123405 1.850000 3.576081 227 1 0 9.012043 1.850000 3.415872 228 1 0 13.288172 1.850000 0.964070 229 8 0 13.499700 1.850000 -3.608074 230 8 0 11.262475 1.850000 -4.914495 231 6 0 10.072627 1.850000 -5.699815 232 1 0 9.469597 2.738812 -5.463404 233 1 0 9.469597 0.961188 -5.463404 234 6 0 10.490965 1.850000 -7.160036 235 1 0 11.089348 0.962713 -7.388716 236 1 0 11.089348 2.737287 -7.388716 237 1 0 9.605935 1.850000 -7.805564 238 6 0 14.769753 1.850000 -2.960950 239 1 0 14.861215 0.961140 -2.319635 240 1 0 14.861215 2.738860 -2.319635 241 6 0 15.834222 1.850000 -4.044410 242 1 0 16.831949 1.850000 -3.592147 243 1 0 15.738536 2.737257 -4.677817 244 1 0 15.738536 0.962743 -4.677817 245 8 0 11.230150 1.850000 4.932243 246 8 0 13.475808 1.850000 3.641150 247 6 0 10.034623 1.850000 5.710256 248 1 0 9.433387 0.961216 5.469795 249 1 0 9.433387 2.738784 5.469795 250 6 0 14.750681 1.850000 3.003822 251 1 0 14.847362 2.738905 2.363316 252 1 0 14.847362 0.961095 2.363316 253 6 0 15.806502 1.850000 4.095801 254 1 0 16.807850 1.850000 3.651607 255 1 0 15.705579 0.962764 4.728395 256 1 0 15.705579 2.737236 4.728395 257 6 0 10.443184 1.850000 7.173110 258 1 0 11.039887 0.962638 7.405960 259 1 0 9.553521 1.850000 7.812119 260 1 0 11.039887 2.737362 7.405960 261 8 0 -8.230150 1.850000 -4.932243 262 8 0 -10.475808 1.850000 -3.641150 263 8 0 -8.262476 1.850000 4.914495 264 8 0 -10.499701 1.850000 3.608075 265 6 0 -11.769753 1.850000 2.960950 266 1 0 -11.861216 0.961140 2.319635 267 1 0 -11.861216 2.738860 2.319635 268 6 0 -7.072628 1.850000 5.699815 269 1 0 -6.469598 0.961188 5.463404 270 1 0 -6.469598 2.738812 5.463404 271 6 0 -12.834223 1.850000 4.044410 272 1 0 -12.738537 0.962743 4.677817 273 1 0 -13.831950 1.850000 3.592147 274 1 0 -12.738537 2.737257 4.677817 275 6 0 -7.490966 1.850000 7.160036 276 1 0 -6.605935 1.850000 7.805564 277 1 0 -8.089348 0.962713 7.388716 278 1 0 -8.089348 2.737287 7.388716 279 6 0 -11.750682 1.850000 -3.003822 280 1 0 -11.847363 2.738905 -2.363316 281 1 0 -11.847363 0.961095 -2.363316 282 6 0 -12.806503 1.850000 -4.095801 283 1 0 -12.705580 2.737236 -4.728395 284 1 0 -13.807851 1.850000 -3.651607 285 1 0 -12.705580 0.962764 -4.728395 286 6 0 -7.034623 1.850000 -5.710256 287 1 0 -6.433387 0.961216 -5.469795 288 1 0 -6.433387 2.738784 -5.469795 289 6 0 -7.443184 1.850000 -7.173110 290 1 0 -6.553521 1.850000 -7.812119 291 1 0 -8.039888 2.737362 -7.405960 292 1 0 -8.039888 0.962638 -7.405960 293 8 0 1.382612 1.850000 -6.301507 294 8 0 1.617388 1.850000 6.301507 295 6 0 0.430327 1.850000 7.093780 296 1 0 -0.173594 0.961258 6.860877 297 1 0 -0.173594 2.738742 6.860877 298 6 0 0.855256 1.850000 8.551979 299 1 0 1.454184 0.962436 8.778670 300 1 0 -0.026782 1.850000 9.201459 301 1 0 1.454184 2.737564 8.778670 302 6 0 2.569672 1.850000 -7.093780 303 1 0 3.173593 2.738742 -6.860877 304 1 0 3.173593 0.961258 -6.860877 305 6 0 2.144744 1.850000 -8.551979 306 1 0 3.026782 1.850000 -9.201459 307 1 0 1.545816 2.737564 -8.778670 308 1 0 1.545816 0.962436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.7 long axis 3.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745604 -1.849999 -2.140381 2 6 0 -2.968740 -1.849999 -2.835913 3 6 0 -2.963959 -1.849999 -4.238706 4 6 0 -1.752204 -1.849999 -4.941665 5 6 0 -0.536804 -1.849999 -4.252764 6 6 0 -0.532699 -1.849999 -2.840662 7 6 0 0.697272 -1.849999 -2.120620 8 1 0 -7.613055 -1.849999 -2.457635 9 6 0 -7.653540 -1.849999 -1.375914 10 6 0 -7.661913 -1.849999 1.382692 11 6 0 -8.896018 -1.849999 -0.713356 12 6 0 -6.430335 -1.849999 -0.708299 13 6 0 -6.434505 -1.849999 0.722555 14 6 0 -8.900342 -1.849999 0.712430 15 1 0 -7.628645 -1.849999 2.464721 16 6 0 -10.159119 -1.849999 -1.446231 17 6 0 -12.607986 -1.849999 -2.865938 18 6 0 -10.190693 -1.849999 -2.863997 19 6 0 -11.385074 -1.849999 -0.739702 20 6 0 -12.591520 -1.849999 -1.484508 21 6 0 -11.373406 -1.849999 -3.576081 22 1 0 -9.262045 -1.849999 -3.415872 23 1 0 -13.538174 -1.849999 -0.964070 24 6 0 -11.389637 -1.849999 0.722172 25 6 0 -11.397157 -1.849999 3.558416 26 6 0 -12.600962 -1.849999 1.458963 27 6 0 -10.168373 -1.849999 1.436867 28 6 0 -10.209629 -1.849999 2.854438 29 6 0 -12.626860 -1.849999 2.840232 30 1 0 -13.544023 -1.849999 0.932137 31 1 0 -9.284437 -1.849999 3.412182 32 6 0 -5.217140 -1.849999 -1.449183 33 6 0 -4.194361 -1.849999 -2.107839 34 6 0 -5.224159 -1.849999 1.467957 35 6 0 -4.197276 -1.849999 2.120620 36 6 0 -2.967304 -1.849999 2.840662 37 6 0 -0.536044 -1.849999 4.238706 38 6 0 -2.963200 -1.849999 4.252764 39 6 0 -1.754399 -1.849999 2.140381 40 6 0 -0.531264 -1.849999 2.835913 41 6 0 -1.747799 -1.849999 4.941665 42 1 0 -3.910228 -1.849999 4.777153 43 1 0 -1.757843 -1.849999 1.058210 44 1 0 0.393668 -1.849999 4.796620 45 1 0 -1.742160 -1.849999 -1.058210 46 1 0 -3.893671 -1.849999 -4.796620 47 1 0 0.410225 -1.849999 -4.777153 48 6 0 1.724156 -1.849999 -1.467957 49 6 0 0.694357 -1.849999 2.107839 50 6 0 1.717137 -1.849999 1.449183 51 6 0 2.934502 -1.849999 -0.722555 52 6 0 5.396015 -1.849999 0.713356 53 6 0 2.930332 -1.849999 0.708299 54 6 0 4.161909 -1.849999 -1.382692 55 6 0 5.400339 -1.849999 -0.712430 56 6 0 4.153536 -1.849999 1.375914 57 1 0 4.128641 -1.849999 -2.464721 58 1 0 4.113051 -1.849999 2.457635 59 6 0 6.668370 -1.849999 -1.436867 60 6 0 9.126856 -1.849999 -2.840232 61 6 0 7.889633 -1.849999 -0.722172 62 6 0 6.709625 -1.849999 -2.854438 63 6 0 7.897154 -1.849999 -3.558416 64 6 0 9.100958 -1.849999 -1.458963 65 1 0 5.784434 -1.849999 -3.412182 66 1 0 10.044020 -1.849999 -0.932137 67 6 0 6.659115 -1.849999 1.446231 68 6 0 9.107983 -1.849999 2.865938 69 6 0 6.690689 -1.849999 2.863997 70 6 0 7.885071 -1.849999 0.739702 71 6 0 9.091517 -1.849999 1.484508 72 6 0 7.873403 -1.849999 3.576081 73 1 0 5.762042 -1.849999 3.415872 74 1 0 10.038171 -1.849999 0.964070 75 8 0 10.249699 -1.849999 -3.608075 76 8 0 8.012474 -1.849999 -4.914495 77 6 0 6.822626 -1.849999 -5.699815 78 1 0 6.219596 -0.961187 -5.463404 79 1 0 6.219596 -2.738811 -5.463404 80 6 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-6.219596 2.738811 5.463404 271 6 0 -12.584221 1.849999 4.044410 272 1 0 -12.488535 0.962742 4.677817 273 1 0 -13.581948 1.849999 3.592147 274 1 0 -12.488535 2.737256 4.677817 275 6 0 -7.240964 1.849999 7.160036 276 1 0 -6.355933 1.849999 7.805564 277 1 0 -7.839346 0.962712 7.388716 278 1 0 -7.839346 2.737286 7.388716 279 6 0 -11.500680 1.849999 -3.003822 280 1 0 -11.597361 2.738904 -2.363316 281 1 0 -11.597361 0.961094 -2.363316 282 6 0 -12.556501 1.849999 -4.095801 283 1 0 -12.455578 2.737235 -4.728395 284 1 0 -13.557849 1.849999 -3.651607 285 1 0 -12.455578 0.962763 -4.728395 286 6 0 -6.784621 1.849999 -5.710256 287 1 0 -6.183385 0.961215 -5.469795 288 1 0 -6.183385 2.738783 -5.469795 289 6 0 -7.193182 1.849999 -7.173110 290 1 0 -6.303519 1.849999 -7.812119 291 1 0 -7.789886 2.737361 -7.405960 292 1 0 -7.789886 0.962637 -7.405960 293 8 0 1.632614 1.849999 -6.301507 294 8 0 1.867390 1.849999 6.301507 295 6 0 0.680329 1.849999 7.093780 296 1 0 0.076408 0.961257 6.860877 297 1 0 0.076408 2.738741 6.860877 298 6 0 1.105258 1.849999 8.551979 299 1 0 1.704186 0.962435 8.778670 300 1 0 0.223220 1.849999 9.201459 301 1 0 1.704186 2.737563 8.778670 302 6 0 2.819674 1.849999 -7.093780 303 1 0 3.423595 2.738741 -6.860877 304 1 0 3.423595 0.961257 -6.860877 305 6 0 2.394745 1.849999 -8.551979 306 1 0 3.276784 1.849999 -9.201459 307 1 0 1.795818 2.737563 -8.778670 308 1 0 1.795818 0.962435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.7 long axis 4.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995603 -1.849999 -2.140381 2 6 0 -3.218739 -1.849999 -2.835913 3 6 0 -3.213959 -1.849999 -4.238706 4 6 0 -2.002203 -1.849999 -4.941665 5 6 0 -0.786803 -1.849999 -4.252764 6 6 0 -0.782699 -1.849999 -2.840662 7 6 0 0.447273 -1.849999 -2.120620 8 1 0 -7.863054 -1.849999 -2.457635 9 6 0 -7.903539 -1.849999 -1.375914 10 6 0 -7.911912 -1.849999 1.382692 11 6 0 -9.146017 -1.849999 -0.713356 12 6 0 -6.680335 -1.849999 -0.708299 13 6 0 -6.684505 -1.849999 0.722555 14 6 0 -9.150342 -1.849999 0.712430 15 1 0 -7.878644 -1.849999 2.464721 16 6 0 -10.409118 -1.849999 -1.446231 17 6 0 -12.857986 -1.849999 -2.865938 18 6 0 -10.440692 -1.849999 -2.863997 19 6 0 -11.635074 -1.849999 -0.739702 20 6 0 -12.841520 -1.849999 -1.484508 21 6 0 -11.623406 -1.849999 -3.576081 22 1 0 -9.512045 -1.849999 -3.415872 23 1 0 -13.788173 -1.849999 -0.964070 24 6 0 -11.639636 -1.849999 0.722172 25 6 0 -11.647157 -1.849999 3.558416 26 6 0 -12.850961 -1.849999 1.458963 27 6 0 -10.418372 -1.849999 1.436867 28 6 0 -10.459628 -1.849999 2.854438 29 6 0 -12.876859 -1.849999 2.840232 30 1 0 -13.794022 -1.849999 0.932137 31 1 0 -9.534436 -1.849999 3.412182 32 6 0 -5.467139 -1.849999 -1.449183 33 6 0 -4.444360 -1.849999 -2.107839 34 6 0 -5.474158 -1.849999 1.467957 35 6 0 -4.447275 -1.849999 2.120620 36 6 0 -3.217303 -1.849999 2.840662 37 6 0 -0.786044 -1.849999 4.238706 38 6 0 -3.213199 -1.849999 4.252764 39 6 0 -2.004399 -1.849999 2.140381 40 6 0 -0.781263 -1.849999 2.835913 41 6 0 -1.997799 -1.849999 4.941665 42 1 0 -4.160228 -1.849999 4.777153 43 1 0 -2.007842 -1.849999 1.058210 44 1 0 0.143668 -1.849999 4.796620 45 1 0 -1.992160 -1.849999 -1.058210 46 1 0 -4.143670 -1.849999 -4.796620 47 1 0 0.160226 -1.849999 -4.777153 48 6 0 1.474156 -1.849999 -1.467957 49 6 0 0.444358 -1.849999 2.107839 50 6 0 1.467137 -1.849999 1.449183 51 6 0 2.684503 -1.849999 -0.722555 52 6 0 5.146015 -1.849999 0.713356 53 6 0 2.680333 -1.849999 0.708299 54 6 0 3.911910 -1.849999 -1.382692 55 6 0 5.150340 -1.849999 -0.712430 56 6 0 3.903537 -1.849999 1.375914 57 1 0 3.878642 -1.849999 -2.464721 58 1 0 3.863052 -1.849999 2.457635 59 6 0 6.418370 -1.849999 -1.436867 60 6 0 8.876857 -1.849999 -2.840232 61 6 0 7.639634 -1.849999 -0.722172 62 6 0 6.459626 -1.849999 -2.854438 63 6 0 7.647155 -1.849999 -3.558416 64 6 0 8.850959 -1.849999 -1.458963 65 1 0 5.534434 -1.849999 -3.412182 66 1 0 9.794020 -1.849999 -0.932137 67 6 0 6.409116 -1.849999 1.446231 68 6 0 8.857984 -1.849999 2.865938 69 6 0 6.440690 -1.849999 2.863997 70 6 0 7.635072 -1.849999 0.739702 71 6 0 8.841517 -1.849999 1.484508 72 6 0 7.623404 -1.849999 3.576081 73 1 0 5.512042 -1.849999 3.415872 74 1 0 9.788171 -1.849999 0.964070 75 8 0 9.999699 -1.849999 -3.608075 76 8 0 7.762475 -1.849999 -4.914495 77 6 0 6.572626 -1.849999 -5.699815 78 1 0 5.969596 -0.961187 -5.463404 79 1 0 5.969596 -2.738811 -5.463404 80 6 0 6.990964 -1.849999 -7.160036 81 1 0 7.589347 -2.737286 -7.388716 82 1 0 7.589347 -0.962712 -7.388716 83 1 0 6.105934 -1.849999 -7.805564 84 6 0 11.269752 -1.849999 -2.960950 85 1 0 11.361214 -2.738859 -2.319635 86 1 0 11.361214 -0.961139 -2.319635 87 6 0 12.334222 -1.849999 -4.044410 88 1 0 13.331949 -1.849999 -3.592147 89 1 0 12.238535 -0.962742 -4.677817 90 1 0 12.238535 -2.737256 -4.677817 91 8 0 7.730149 -1.849999 4.932243 92 8 0 9.975807 -1.849999 3.641150 93 6 0 6.534622 -1.849999 5.710256 94 1 0 5.933386 -2.738783 5.469795 95 1 0 5.933386 -0.961215 5.469795 96 6 0 11.250680 -1.849999 3.003822 97 1 0 11.347361 -0.961094 2.363316 98 1 0 11.347361 -2.738904 2.363316 99 6 0 12.306501 -1.849999 4.095801 100 1 0 13.307849 -1.849999 3.651607 101 1 0 12.205578 -2.737235 4.728395 102 1 0 12.205578 -0.962763 4.728395 103 6 0 6.943183 -1.849999 7.173110 104 1 0 7.539887 -2.737361 7.405960 105 1 0 6.053520 -1.849999 7.812119 106 1 0 7.539887 -0.962637 7.405960 107 8 0 -11.730151 -1.849999 -4.932243 108 8 0 -13.975809 -1.849999 -3.641150 109 8 0 -11.762477 -1.849999 4.914495 110 8 0 -13.999702 -1.849999 3.608074 111 6 0 -15.269754 -1.849999 2.960950 112 1 0 -15.361217 -2.738859 2.319635 113 1 0 -15.361217 -0.961139 2.319635 114 6 0 -10.572629 -1.849999 5.699815 115 1 0 -9.969599 -2.738811 5.463404 116 1 0 -9.969599 -0.961187 5.463404 117 6 0 -16.334224 -1.849999 4.044410 118 1 0 -16.238538 -2.737256 4.677817 119 1 0 -17.331951 -1.849999 3.592147 120 1 0 -16.238538 -0.962742 4.677817 121 6 0 -10.990967 -1.849999 7.160036 122 1 0 -10.105936 -1.849999 7.805564 123 1 0 -11.589349 -2.737286 7.388716 124 1 0 -11.589349 -0.962712 7.388716 125 6 0 -15.250682 -1.849999 -3.003822 126 1 0 -15.347363 -0.961094 -2.363316 127 1 0 -15.347363 -2.738904 -2.363316 128 6 0 -16.306503 -1.849999 -4.095801 129 1 0 -16.205581 -0.962763 -4.728395 130 1 0 -17.307852 -1.849999 -3.651607 131 1 0 -16.205581 -2.737235 -4.728395 132 6 0 -10.534624 -1.849999 -5.710256 133 1 0 -9.933388 -2.738783 -5.469795 134 1 0 -9.933388 -0.961215 -5.469795 135 6 0 -10.943185 -1.849999 -7.173110 136 1 0 -10.053522 -1.849999 -7.812119 137 1 0 -11.539889 -0.962637 -7.405960 138 1 0 -11.539889 -2.737361 -7.405960 139 8 0 -2.117389 -1.849999 -6.301507 140 8 0 -1.882613 -1.849999 6.301507 141 6 0 -3.069673 -1.849999 7.093780 142 1 0 -3.673594 -2.738741 6.860877 143 1 0 -3.673594 -0.961257 6.860877 144 6 0 -2.644745 -1.849999 8.551979 145 1 0 -2.045817 -2.737563 8.778670 146 1 0 -3.526783 -1.849999 9.201459 147 1 0 -2.045817 -0.962435 8.778670 148 6 0 -0.930329 -1.849999 -7.093780 149 1 0 -0.326408 -0.961257 -6.860877 150 1 0 -0.326408 -2.738741 -6.860877 151 6 0 -1.355257 -1.849999 -8.551979 152 1 0 -0.473219 -1.849999 -9.201459 153 1 0 -1.954185 -0.962435 -8.778670 154 1 0 -1.954185 -2.737563 -8.778670 155 6 0 2.004399 1.849999 -2.140381 156 6 0 0.781263 1.849999 -2.835913 157 6 0 0.786044 1.849999 -4.238706 158 6 0 1.997799 1.849999 -4.941665 159 6 0 3.213199 1.849999 -4.252764 160 6 0 3.217303 1.849999 -2.840662 161 6 0 4.447275 1.849999 -2.120620 162 1 0 -3.863052 1.849999 -2.457635 163 6 0 -3.903537 1.849999 -1.375914 164 6 0 -3.911910 1.849999 1.382692 165 6 0 -5.146015 1.849999 -0.713356 166 6 0 -2.680333 1.849999 -0.708299 167 6 0 -2.684503 1.849999 0.722555 168 6 0 -5.150340 1.849999 0.712430 169 1 0 -3.878642 1.849999 2.464721 170 6 0 -6.409116 1.849999 -1.446231 171 6 0 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199 1 0 2.007842 1.849999 -1.058210 200 1 0 -0.143668 1.849999 -4.796620 201 1 0 4.160228 1.849999 -4.777153 202 6 0 5.474158 1.849999 -1.467957 203 6 0 4.444360 1.849999 2.107839 204 6 0 5.467139 1.849999 1.449183 205 6 0 6.684505 1.849999 -0.722555 206 6 0 9.146017 1.849999 0.713356 207 6 0 6.680335 1.849999 0.708299 208 6 0 7.911912 1.849999 -1.382692 209 6 0 9.150342 1.849999 -0.712430 210 6 0 7.903539 1.849999 1.375914 211 1 0 7.878644 1.849999 -2.464721 212 1 0 7.863054 1.849999 2.457635 213 6 0 10.418372 1.849999 -1.436867 214 6 0 12.876859 1.849999 -2.840232 215 6 0 11.639636 1.849999 -0.722172 216 6 0 10.459628 1.849999 -2.854438 217 6 0 11.647157 1.849999 -3.558416 218 6 0 12.850961 1.849999 -1.458963 219 1 0 9.534436 1.849999 -3.412182 220 1 0 13.794022 1.849999 -0.932137 221 6 0 10.409118 1.849999 1.446231 222 6 0 12.857986 1.849999 2.865938 223 6 0 10.440692 1.849999 2.863997 224 6 0 11.635074 1.849999 0.739702 225 6 0 12.841520 1.849999 1.484508 226 6 0 11.623406 1.849999 3.576081 227 1 0 9.512045 1.849999 3.415872 228 1 0 13.788173 1.849999 0.964070 229 8 0 13.999702 1.849999 -3.608074 230 8 0 11.762477 1.849999 -4.914495 231 6 0 10.572629 1.849999 -5.699815 232 1 0 9.969599 2.738811 -5.463404 233 1 0 9.969599 0.961187 -5.463404 234 6 0 10.990967 1.849999 -7.160036 235 1 0 11.589349 0.962712 -7.388716 236 1 0 11.589349 2.737286 -7.388716 237 1 0 10.105936 1.849999 -7.805564 238 6 0 15.269754 1.849999 -2.960950 239 1 0 15.361217 0.961139 -2.319635 240 1 0 15.361217 2.738859 -2.319635 241 6 0 16.334224 1.849999 -4.044410 242 1 0 17.331951 1.849999 -3.592147 243 1 0 16.238538 2.737256 -4.677817 244 1 0 16.238538 0.962742 -4.677817 245 8 0 11.730151 1.849999 4.932243 246 8 0 13.975809 1.849999 3.641150 247 6 0 10.534624 1.849999 5.710256 248 1 0 9.933388 0.961215 5.469795 249 1 0 9.933388 2.738783 5.469795 250 6 0 15.250682 1.849999 3.003822 251 1 0 15.347363 2.738904 2.363316 252 1 0 15.347363 0.961094 2.363316 253 6 0 16.306503 1.849999 4.095801 254 1 0 17.307852 1.849999 3.651607 255 1 0 16.205581 0.962763 4.728395 256 1 0 16.205581 2.737235 4.728395 257 6 0 10.943185 1.849999 7.173110 258 1 0 11.539889 0.962637 7.405960 259 1 0 10.053522 1.849999 7.812119 260 1 0 11.539889 2.737361 7.405960 261 8 0 -7.730149 1.849999 -4.932243 262 8 0 -9.975807 1.849999 -3.641150 263 8 0 -7.762475 1.849999 4.914495 264 8 0 -9.999699 1.849999 3.608075 265 6 0 -11.269752 1.849999 2.960950 266 1 0 -11.361214 0.961139 2.319635 267 1 0 -11.361214 2.738859 2.319635 268 6 0 -6.572626 1.849999 5.699815 269 1 0 -5.969596 0.961187 5.463404 270 1 0 -5.969596 2.738811 5.463404 271 6 0 -12.334222 1.849999 4.044410 272 1 0 -12.238535 0.962742 4.677817 273 1 0 -13.331949 1.849999 3.592147 274 1 0 -12.238535 2.737256 4.677817 275 6 0 -6.990964 1.849999 7.160036 276 1 0 -6.105934 1.849999 7.805564 277 1 0 -7.589347 0.962712 7.388716 278 1 0 -7.589347 2.737286 7.388716 279 6 0 -11.250680 1.849999 -3.003822 280 1 0 -11.347361 2.738904 -2.363316 281 1 0 -11.347361 0.961094 -2.363316 282 6 0 -12.306501 1.849999 -4.095801 283 1 0 -12.205578 2.737235 -4.728395 284 1 0 -13.307849 1.849999 -3.651607 285 1 0 -12.205578 0.962763 -4.728395 286 6 0 -6.534622 1.849999 -5.710256 287 1 0 -5.933386 0.961215 -5.469795 288 1 0 -5.933386 2.738783 -5.469795 289 6 0 -6.943183 1.849999 -7.173110 290 1 0 -6.053520 1.849999 -7.812119 291 1 0 -7.539887 2.737361 -7.405960 292 1 0 -7.539887 0.962637 -7.405960 293 8 0 1.882613 1.849999 -6.301507 294 8 0 2.117389 1.849999 6.301507 295 6 0 0.930329 1.849999 7.093780 296 1 0 0.326408 0.961257 6.860877 297 1 0 0.326408 2.738741 6.860877 298 6 0 1.355257 1.849999 8.551979 299 1 0 1.954185 0.962435 8.778670 300 1 0 0.473219 1.849999 9.201459 301 1 0 1.954185 2.737563 8.778670 302 6 0 3.069673 1.849999 -7.093780 303 1 0 3.673594 2.738741 -6.860877 304 1 0 3.673594 0.961257 -6.860877 305 6 0 2.644745 1.849999 -8.551979 306 1 0 3.526783 1.849999 -9.201459 307 1 0 2.045817 2.737563 -8.778670 308 1 0 2.045817 0.962435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.7 long axis 4.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245603 -1.850000 -2.140381 2 6 0 -3.468739 -1.850000 -2.835913 3 6 0 -3.463958 -1.850000 -4.238706 4 6 0 -2.252203 -1.850000 -4.941665 5 6 0 -1.036803 -1.850000 -4.252764 6 6 0 -1.032698 -1.850000 -2.840662 7 6 0 0.197274 -1.850000 -2.120620 8 1 0 -8.113054 -1.850000 -2.457635 9 6 0 -8.153538 -1.850000 -1.375914 10 6 0 -8.161912 -1.850000 1.382692 11 6 0 -9.396017 -1.850000 -0.713356 12 6 0 -6.930334 -1.850000 -0.708299 13 6 0 -6.934504 -1.850000 0.722555 14 6 0 -9.400341 -1.850000 0.712430 15 1 0 -8.128643 -1.850000 2.464721 16 6 0 -10.659118 -1.850000 -1.446231 17 6 0 -13.107985 -1.850000 -2.865938 18 6 0 -10.690691 -1.850000 -2.863997 19 6 0 -11.885073 -1.850000 -0.739702 20 6 0 -13.091519 -1.850000 -1.484508 21 6 0 -11.873405 -1.850000 -3.576081 22 1 0 -9.762044 -1.850000 -3.415872 23 1 0 -14.038173 -1.850000 -0.964070 24 6 0 -11.889636 -1.850000 0.722172 25 6 0 -11.897156 -1.850000 3.558416 26 6 0 -13.100961 -1.850000 1.458963 27 6 0 -10.668372 -1.850000 1.436867 28 6 0 -10.709628 -1.850000 2.854438 29 6 0 -13.126858 -1.850000 2.840232 30 1 0 -14.044022 -1.850000 0.932137 31 1 0 -9.784436 -1.850000 3.412182 32 6 0 -5.717139 -1.850000 -1.449183 33 6 0 -4.694359 -1.850000 -2.107839 34 6 0 -5.724158 -1.850000 1.467957 35 6 0 -4.697275 -1.850000 2.120620 36 6 0 -3.467303 -1.850000 2.840662 37 6 0 -1.036043 -1.850000 4.238706 38 6 0 -3.463198 -1.850000 4.252764 39 6 0 -2.254398 -1.850000 2.140381 40 6 0 -1.031262 -1.850000 2.835913 41 6 0 -2.247798 -1.850000 4.941665 42 1 0 -4.410227 -1.850000 4.777153 43 1 0 -2.257842 -1.850000 1.058210 44 1 0 -0.106331 -1.850000 4.796620 45 1 0 -2.242159 -1.850000 -1.058210 46 1 0 -4.393670 -1.850000 -4.796620 47 1 0 -0.089774 -1.850000 -4.777153 48 6 0 1.224157 -1.850000 -1.467957 49 6 0 0.194358 -1.850000 2.107839 50 6 0 1.217138 -1.850000 1.449183 51 6 0 2.434503 -1.850000 -0.722555 52 6 0 4.896016 -1.850000 0.713356 53 6 0 2.430333 -1.850000 0.708299 54 6 0 3.661911 -1.850000 -1.382692 55 6 0 4.900340 -1.850000 -0.712430 56 6 0 3.653537 -1.850000 1.375914 57 1 0 3.628642 -1.850000 -2.464721 58 1 0 3.613053 -1.850000 2.457635 59 6 0 6.168371 -1.850000 -1.436867 60 6 0 8.626857 -1.850000 -2.840232 61 6 0 7.389635 -1.850000 -0.722172 62 6 0 6.209626 -1.850000 -2.854438 63 6 0 7.397155 -1.850000 -3.558416 64 6 0 8.600960 -1.850000 -1.458963 65 1 0 5.284435 -1.850000 -3.412182 66 1 0 9.544021 -1.850000 -0.932137 67 6 0 6.159117 -1.850000 1.446231 68 6 0 8.607984 -1.850000 2.865938 69 6 0 6.190690 -1.850000 2.863997 70 6 0 7.385072 -1.850000 0.739702 71 6 0 8.591518 -1.850000 1.484508 72 6 0 7.373404 -1.850000 3.576081 73 1 0 5.262043 -1.850000 3.415872 74 1 0 9.538172 -1.850000 0.964070 75 8 0 9.749700 -1.850000 -3.608075 76 8 0 7.512475 -1.850000 -4.914495 77 6 0 6.322627 -1.850000 -5.699815 78 1 0 5.719597 -0.961188 -5.463404 79 1 0 5.719597 -2.738812 -5.463404 80 6 0 6.740965 -1.850000 -7.160036 81 1 0 7.339347 -2.737287 -7.388716 82 1 0 7.339347 -0.962713 -7.388716 83 1 0 5.855934 -1.850000 -7.805564 84 6 0 11.019752 -1.850000 -2.960950 85 1 0 11.111215 -2.738860 -2.319635 86 1 0 11.111215 -0.961140 -2.319635 87 6 0 12.084222 -1.850000 -4.044410 88 1 0 13.081949 -1.850000 -3.592147 89 1 0 11.988536 -0.962743 -4.677817 90 1 0 11.988536 -2.737257 -4.677817 91 8 0 7.480149 -1.850000 4.932243 92 8 0 9.725808 -1.850000 3.641150 93 6 0 6.284622 -1.850000 5.710256 94 1 0 5.683387 -2.738784 5.469795 95 1 0 5.683387 -0.961216 5.469795 96 6 0 11.000681 -1.850000 3.003822 97 1 0 11.097362 -0.961095 2.363316 98 1 0 11.097362 -2.738905 2.363316 99 6 0 12.056502 -1.850000 4.095801 100 1 0 13.057850 -1.850000 3.651607 101 1 0 11.955579 -2.737236 4.728395 102 1 0 11.955579 -0.962764 4.728395 103 6 0 6.693184 -1.850000 7.173110 104 1 0 7.289887 -2.737362 7.405960 105 1 0 5.803521 -1.850000 7.812119 106 1 0 7.289887 -0.962638 7.405960 107 8 0 -11.980151 -1.850000 -4.932243 108 8 0 -14.225809 -1.850000 -3.641150 109 8 0 -12.012476 -1.850000 4.914495 110 8 0 -14.249701 -1.850000 3.608074 111 6 0 -15.519753 -1.850000 2.960950 112 1 0 -15.611216 -2.738860 2.319635 113 1 0 -15.611216 -0.961140 2.319635 114 6 0 -10.822628 -1.850000 5.699815 115 1 0 -10.219598 -2.738812 5.463404 116 1 0 -10.219598 -0.961188 5.463404 117 6 0 -16.584223 -1.850000 4.044410 118 1 0 -16.488537 -2.737257 4.677817 119 1 0 -17.581950 -1.850000 3.592147 120 1 0 -16.488537 -0.962743 4.677817 121 6 0 -11.240966 -1.850000 7.160036 122 1 0 -10.355935 -1.850000 7.805564 123 1 0 -11.839349 -2.737287 7.388716 124 1 0 -11.839349 -0.962713 7.388716 125 6 0 -15.500682 -1.850000 -3.003822 126 1 0 -15.597363 -0.961095 -2.363316 127 1 0 -15.597363 -2.738905 -2.363316 128 6 0 -16.556503 -1.850000 -4.095801 129 1 0 -16.455580 -0.962764 -4.728395 130 1 0 -17.557851 -1.850000 -3.651607 131 1 0 -16.455580 -2.737236 -4.728395 132 6 0 -10.784623 -1.850000 -5.710256 133 1 0 -10.183388 -2.738784 -5.469795 134 1 0 -10.183388 -0.961216 -5.469795 135 6 0 -11.193185 -1.850000 -7.173110 136 1 0 -10.303522 -1.850000 -7.812119 137 1 0 -11.789888 -0.962638 -7.405960 138 1 0 -11.789888 -2.737362 -7.405960 139 8 0 -2.367389 -1.850000 -6.301507 140 8 0 -2.132612 -1.850000 6.301507 141 6 0 -3.319673 -1.850000 7.093780 142 1 0 -3.923594 -2.738742 6.860877 143 1 0 -3.923594 -0.961258 6.860877 144 6 0 -2.894744 -1.850000 8.551979 145 1 0 -2.295816 -2.737564 8.778670 146 1 0 -3.776783 -1.850000 9.201459 147 1 0 -2.295816 -0.962436 8.778670 148 6 0 -1.180328 -1.850000 -7.093780 149 1 0 -0.576407 -0.961258 -6.860877 150 1 0 -0.576407 -2.738742 -6.860877 151 6 0 -1.605257 -1.850000 -8.551979 152 1 0 -0.723219 -1.850000 -9.201459 153 1 0 -2.204185 -0.962436 -8.778670 154 1 0 -2.204185 -2.737564 -8.778670 155 6 0 2.254398 1.850000 -2.140381 156 6 0 1.031262 1.850000 -2.835913 157 6 0 1.036043 1.850000 -4.238706 158 6 0 2.247798 1.850000 -4.941665 159 6 0 3.463198 1.850000 -4.252764 160 6 0 3.467303 1.850000 -2.840662 161 6 0 4.697275 1.850000 -2.120620 162 1 0 -3.613053 1.850000 -2.457635 163 6 0 -3.653537 1.850000 -1.375914 164 6 0 -3.661911 1.850000 1.382692 165 6 0 -4.896016 1.850000 -0.713356 166 6 0 -2.430333 1.850000 -0.708299 167 6 0 -2.434503 1.850000 0.722555 168 6 0 -4.900340 1.850000 0.712430 169 1 0 -3.628642 1.850000 2.464721 170 6 0 -6.159117 1.850000 -1.446231 171 6 0 -8.607984 1.850000 -2.865938 172 6 0 -6.190690 1.850000 -2.863997 173 6 0 -7.385072 1.850000 -0.739702 174 6 0 -8.591518 1.850000 -1.484508 175 6 0 -7.373404 1.850000 -3.576081 176 1 0 -5.262043 1.850000 -3.415872 177 1 0 -9.538172 1.850000 -0.964070 178 6 0 -7.389635 1.850000 0.722172 179 6 0 -7.397155 1.850000 3.558416 180 6 0 -8.600960 1.850000 1.458963 181 6 0 -6.168371 1.850000 1.436867 182 6 0 -6.209626 1.850000 2.854438 183 6 0 -8.626857 1.850000 2.840232 184 1 0 -9.544021 1.850000 0.932137 185 1 0 -5.284435 1.850000 3.412182 186 6 0 -1.217138 1.850000 -1.449183 187 6 0 -0.194358 1.850000 -2.107839 188 6 0 -1.224157 1.850000 1.467957 189 6 0 -0.197274 1.850000 2.120620 190 6 0 1.032698 1.850000 2.840662 191 6 0 3.463958 1.850000 4.238706 192 6 0 1.036803 1.850000 4.252764 193 6 0 2.245603 1.850000 2.140381 194 6 0 3.468739 1.850000 2.835913 195 6 0 2.252203 1.850000 4.941665 196 1 0 0.089774 1.850000 4.777153 197 1 0 2.242159 1.850000 1.058210 198 1 0 4.393670 1.850000 4.796620 199 1 0 2.257842 1.850000 -1.058210 200 1 0 0.106331 1.850000 -4.796620 201 1 0 4.410227 1.850000 -4.777153 202 6 0 5.724158 1.850000 -1.467957 203 6 0 4.694359 1.850000 2.107839 204 6 0 5.717139 1.850000 1.449183 205 6 0 6.934504 1.850000 -0.722555 206 6 0 9.396017 1.850000 0.713356 207 6 0 6.930334 1.850000 0.708299 208 6 0 8.161912 1.850000 -1.382692 209 6 0 9.400341 1.850000 -0.712430 210 6 0 8.153538 1.850000 1.375914 211 1 0 8.128643 1.850000 -2.464721 212 1 0 8.113054 1.850000 2.457635 213 6 0 10.668372 1.850000 -1.436867 214 6 0 13.126858 1.850000 -2.840232 215 6 0 11.889636 1.850000 -0.722172 216 6 0 10.709628 1.850000 -2.854438 217 6 0 11.897156 1.850000 -3.558416 218 6 0 13.100961 1.850000 -1.458963 219 1 0 9.784436 1.850000 -3.412182 220 1 0 14.044022 1.850000 -0.932137 221 6 0 10.659118 1.850000 1.446231 222 6 0 13.107985 1.850000 2.865938 223 6 0 10.690691 1.850000 2.863997 224 6 0 11.885073 1.850000 0.739702 225 6 0 13.091519 1.850000 1.484508 226 6 0 11.873405 1.850000 3.576081 227 1 0 9.762044 1.850000 3.415872 228 1 0 14.038173 1.850000 0.964070 229 8 0 14.249701 1.850000 -3.608074 230 8 0 12.012476 1.850000 -4.914495 231 6 0 10.822628 1.850000 -5.699815 232 1 0 10.219598 2.738812 -5.463404 233 1 0 10.219598 0.961188 -5.463404 234 6 0 11.240966 1.850000 -7.160036 235 1 0 11.839349 0.962713 -7.388716 236 1 0 11.839349 2.737287 -7.388716 237 1 0 10.355935 1.850000 -7.805564 238 6 0 15.519753 1.850000 -2.960950 239 1 0 15.611216 0.961140 -2.319635 240 1 0 15.611216 2.738860 -2.319635 241 6 0 16.584223 1.850000 -4.044410 242 1 0 17.581950 1.850000 -3.592147 243 1 0 16.488537 2.737257 -4.677817 244 1 0 16.488537 0.962743 -4.677817 245 8 0 11.980151 1.850000 4.932243 246 8 0 14.225809 1.850000 3.641150 247 6 0 10.784623 1.850000 5.710256 248 1 0 10.183388 0.961216 5.469795 249 1 0 10.183388 2.738784 5.469795 250 6 0 15.500682 1.850000 3.003822 251 1 0 15.597363 2.738905 2.363316 252 1 0 15.597363 0.961095 2.363316 253 6 0 16.556503 1.850000 4.095801 254 1 0 17.557851 1.850000 3.651607 255 1 0 16.455580 0.962764 4.728395 256 1 0 16.455580 2.737236 4.728395 257 6 0 11.193185 1.850000 7.173110 258 1 0 11.789888 0.962638 7.405960 259 1 0 10.303522 1.850000 7.812119 260 1 0 11.789888 2.737362 7.405960 261 8 0 -7.480149 1.850000 -4.932243 262 8 0 -9.725808 1.850000 -3.641150 263 8 0 -7.512475 1.850000 4.914495 264 8 0 -9.749700 1.850000 3.608075 265 6 0 -11.019752 1.850000 2.960950 266 1 0 -11.111215 0.961140 2.319635 267 1 0 -11.111215 2.738860 2.319635 268 6 0 -6.322627 1.850000 5.699815 269 1 0 -5.719597 0.961188 5.463404 270 1 0 -5.719597 2.738812 5.463404 271 6 0 -12.084222 1.850000 4.044410 272 1 0 -11.988536 0.962743 4.677817 273 1 0 -13.081949 1.850000 3.592147 274 1 0 -11.988536 2.737257 4.677817 275 6 0 -6.740965 1.850000 7.160036 276 1 0 -5.855934 1.850000 7.805564 277 1 0 -7.339347 0.962713 7.388716 278 1 0 -7.339347 2.737287 7.388716 279 6 0 -11.000681 1.850000 -3.003822 280 1 0 -11.097362 2.738905 -2.363316 281 1 0 -11.097362 0.961095 -2.363316 282 6 0 -12.056502 1.850000 -4.095801 283 1 0 -11.955579 2.737236 -4.728395 284 1 0 -13.057850 1.850000 -3.651607 285 1 0 -11.955579 0.962764 -4.728395 286 6 0 -6.284622 1.850000 -5.710256 287 1 0 -5.683387 0.961216 -5.469795 288 1 0 -5.683387 2.738784 -5.469795 289 6 0 -6.693184 1.850000 -7.173110 290 1 0 -5.803521 1.850000 -7.812119 291 1 0 -7.289887 2.737362 -7.405960 292 1 0 -7.289887 0.962638 -7.405960 293 8 0 2.132612 1.850000 -6.301507 294 8 0 2.367389 1.850000 6.301507 295 6 0 1.180328 1.850000 7.093780 296 1 0 0.576407 0.961258 6.860877 297 1 0 0.576407 2.738742 6.860877 298 6 0 1.605257 1.850000 8.551979 299 1 0 2.204185 0.962436 8.778670 300 1 0 0.723219 1.850000 9.201459 301 1 0 2.204185 2.737564 8.778670 302 6 0 3.319673 1.850000 -7.093780 303 1 0 3.923594 2.738742 -6.860877 304 1 0 3.923594 0.961258 -6.860877 305 6 0 2.894744 1.850000 -8.551979 306 1 0 3.776783 1.850000 -9.201459 307 1 0 2.295816 2.737564 -8.778670 308 1 0 2.295816 0.962436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.7 long axis 5.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495604 -1.849998 -2.140381 2 6 0 -3.718740 -1.849998 -2.835913 3 6 0 -3.713959 -1.849998 -4.238706 4 6 0 -2.502204 -1.849998 -4.941665 5 6 0 -1.286804 -1.849998 -4.252764 6 6 0 -1.282700 -1.849998 -2.840662 7 6 0 -0.052728 -1.849998 -2.120620 8 1 0 -8.363055 -1.849998 -2.457635 9 6 0 -8.403540 -1.849998 -1.375914 10 6 0 -8.411913 -1.849998 1.382692 11 6 0 -9.646018 -1.849998 -0.713356 12 6 0 -7.180336 -1.849998 -0.708299 13 6 0 -7.184506 -1.849998 0.722555 14 6 0 -9.650343 -1.849998 0.712430 15 1 0 -8.378645 -1.849998 2.464721 16 6 0 -10.909119 -1.849998 -1.446231 17 6 0 -13.357986 -1.849998 -2.865938 18 6 0 -10.940693 -1.849998 -2.863997 19 6 0 -12.135075 -1.849998 -0.739702 20 6 0 -13.341520 -1.849998 -1.484508 21 6 0 -12.123407 -1.849998 -3.576081 22 1 0 -10.012045 -1.849998 -3.415872 23 1 0 -14.288174 -1.849998 -0.964070 24 6 0 -12.139637 -1.849998 0.722172 25 6 0 -12.147158 -1.849998 3.558416 26 6 0 -13.350962 -1.849998 1.458963 27 6 0 -10.918373 -1.849998 1.436867 28 6 0 -10.959629 -1.849998 2.854438 29 6 0 -13.376860 -1.849998 2.840232 30 1 0 -14.294023 -1.849998 0.932137 31 1 0 -10.034437 -1.849998 3.412182 32 6 0 -5.967140 -1.849998 -1.449183 33 6 0 -4.944361 -1.849998 -2.107839 34 6 0 -5.974159 -1.849998 1.467957 35 6 0 -4.947276 -1.849998 2.120620 36 6 0 -3.717304 -1.849998 2.840662 37 6 0 -1.286044 -1.849998 4.238706 38 6 0 -3.713200 -1.849998 4.252764 39 6 0 -2.504400 -1.849998 2.140381 40 6 0 -1.281264 -1.849998 2.835913 41 6 0 -2.497799 -1.849998 4.941665 42 1 0 -4.660229 -1.849998 4.777153 43 1 0 -2.507843 -1.849998 1.058210 44 1 0 -0.356333 -1.849998 4.796620 45 1 0 -2.492161 -1.849998 -1.058210 46 1 0 -4.643671 -1.849998 -4.796620 47 1 0 -0.339775 -1.849998 -4.777153 48 6 0 0.974156 -1.849998 -1.467957 49 6 0 -0.055643 -1.849998 2.107839 50 6 0 0.967136 -1.849998 1.449183 51 6 0 2.184502 -1.849998 -0.722555 52 6 0 4.646014 -1.849998 0.713356 53 6 0 2.180332 -1.849998 0.708299 54 6 0 3.411909 -1.849998 -1.382692 55 6 0 4.650339 -1.849998 -0.712430 56 6 0 3.403536 -1.849998 1.375914 57 1 0 3.378641 -1.849998 -2.464721 58 1 0 3.363051 -1.849998 2.457635 59 6 0 5.918370 -1.849998 -1.436867 60 6 0 8.376856 -1.849998 -2.840232 61 6 0 7.139633 -1.849998 -0.722172 62 6 0 5.959625 -1.849998 -2.854438 63 6 0 7.147154 -1.849998 -3.558416 64 6 0 8.350958 -1.849998 -1.458963 65 1 0 5.034433 -1.849998 -3.412182 66 1 0 9.294019 -1.849998 -0.932137 67 6 0 5.909115 -1.849998 1.446231 68 6 0 8.357983 -1.849998 2.865938 69 6 0 5.940689 -1.849998 2.863997 70 6 0 7.135071 -1.849998 0.739702 71 6 0 8.341517 -1.849998 1.484508 72 6 0 7.123403 -1.849998 3.576081 73 1 0 5.012042 -1.849998 3.415872 74 1 0 9.288170 -1.849998 0.964070 75 8 0 9.499699 -1.849998 -3.608075 76 8 0 7.262474 -1.849998 -4.914495 77 6 0 6.072626 -1.849998 -5.699815 78 1 0 5.469596 -0.961186 -5.463404 79 1 0 5.469596 -2.738810 -5.463404 80 6 0 6.490964 -1.849998 -7.160036 81 1 0 7.089346 -2.737285 -7.388716 82 1 0 7.089346 -0.962711 -7.388716 83 1 0 5.605933 -1.849998 -7.805564 84 6 0 10.769751 -1.849998 -2.960950 85 1 0 10.861214 -2.738858 -2.319635 86 1 0 10.861214 -0.961138 -2.319635 87 6 0 11.834221 -1.849998 -4.044410 88 1 0 12.831948 -1.849998 -3.592147 89 1 0 11.738535 -0.962741 -4.677817 90 1 0 11.738535 -2.737255 -4.677817 91 8 0 7.230148 -1.849998 4.932243 92 8 0 9.475806 -1.849998 3.641150 93 6 0 6.034621 -1.849998 5.710256 94 1 0 5.433385 -2.738782 5.469795 95 1 0 5.433385 -0.961214 5.469795 96 6 0 10.750679 -1.849998 3.003822 97 1 0 10.847360 -0.961093 2.363316 98 1 0 10.847360 -2.738903 2.363316 99 6 0 11.806501 -1.849998 4.095801 100 1 0 12.807849 -1.849998 3.651607 101 1 0 11.705578 -2.737234 4.728395 102 1 0 11.705578 -0.962762 4.728395 103 6 0 6.443182 -1.849998 7.173110 104 1 0 7.039886 -2.737360 7.405960 105 1 0 5.553519 -1.849998 7.812119 106 1 0 7.039886 -0.962636 7.405960 107 8 0 -12.230152 -1.849998 -4.932243 108 8 0 -14.475810 -1.849998 -3.641150 109 8 0 -12.262478 -1.849998 4.914495 110 8 0 -14.499702 -1.849998 3.608074 111 6 0 -15.769755 -1.849998 2.960950 112 1 0 -15.861217 -2.738858 2.319635 113 1 0 -15.861217 -0.961138 2.319635 114 6 0 -11.072629 -1.849998 5.699815 115 1 0 -10.469599 -2.738810 5.463404 116 1 0 -10.469599 -0.961186 5.463404 117 6 0 -16.834224 -1.849998 4.044410 118 1 0 -16.738538 -2.737255 4.677817 119 1 0 -17.831952 -1.849998 3.592147 120 1 0 -16.738538 -0.962741 4.677817 121 6 0 -11.490967 -1.849998 7.160036 122 1 0 -10.605937 -1.849998 7.805564 123 1 0 -12.089350 -2.737285 7.388716 124 1 0 -12.089350 -0.962711 7.388716 125 6 0 -15.750683 -1.849998 -3.003822 126 1 0 -15.847364 -0.961093 -2.363316 127 1 0 -15.847364 -2.738903 -2.363316 128 6 0 -16.806504 -1.849998 -4.095801 129 1 0 -16.705581 -0.962762 -4.728395 130 1 0 -17.807852 -1.849998 -3.651607 131 1 0 -16.705581 -2.737234 -4.728395 132 6 0 -11.034625 -1.849998 -5.710256 133 1 0 -10.433389 -2.738782 -5.469795 134 1 0 -10.433389 -0.961214 -5.469795 135 6 0 -11.443186 -1.849998 -7.173110 136 1 0 -10.553523 -1.849998 -7.812119 137 1 0 -12.039890 -0.962636 -7.405960 138 1 0 -12.039890 -2.737360 -7.405960 139 8 0 -2.617390 -1.849998 -6.301507 140 8 0 -2.382614 -1.849998 6.301507 141 6 0 -3.569674 -1.849998 7.093780 142 1 0 -4.173595 -2.738740 6.860877 143 1 0 -4.173595 -0.961256 6.860877 144 6 0 -3.144746 -1.849998 8.551979 145 1 0 -2.545818 -2.737562 8.778670 146 1 0 -4.026784 -1.849998 9.201459 147 1 0 -2.545818 -0.962434 8.778670 148 6 0 -1.430330 -1.849998 -7.093780 149 1 0 -0.826409 -0.961256 -6.860877 150 1 0 -0.826409 -2.738740 -6.860877 151 6 0 -1.855258 -1.849998 -8.551979 152 1 0 -0.973220 -1.849998 -9.201459 153 1 0 -2.454186 -0.962434 -8.778670 154 1 0 -2.454186 -2.737562 -8.778670 155 6 0 2.504400 1.849998 -2.140381 156 6 0 1.281264 1.849998 -2.835913 157 6 0 1.286044 1.849998 -4.238706 158 6 0 2.497799 1.849998 -4.941665 159 6 0 3.713200 1.849998 -4.252764 160 6 0 3.717304 1.849998 -2.840662 161 6 0 4.947276 1.849998 -2.120620 162 1 0 -3.363051 1.849998 -2.457635 163 6 0 -3.403536 1.849998 -1.375914 164 6 0 -3.411909 1.849998 1.382692 165 6 0 -4.646014 1.849998 -0.713356 166 6 0 -2.180332 1.849998 -0.708299 167 6 0 -2.184502 1.849998 0.722555 168 6 0 -4.650339 1.849998 0.712430 169 1 0 -3.378641 1.849998 2.464721 170 6 0 -5.909115 1.849998 -1.446231 171 6 0 -8.357983 1.849998 -2.865938 172 6 0 -5.940689 1.849998 -2.863997 173 6 0 -7.135071 1.849998 -0.739702 174 6 0 -8.341517 1.849998 -1.484508 175 6 0 -7.123403 1.849998 -3.576081 176 1 0 -5.012042 1.849998 -3.415872 177 1 0 -9.288170 1.849998 -0.964070 178 6 0 -7.139633 1.849998 0.722172 179 6 0 -7.147154 1.849998 3.558416 180 6 0 -8.350958 1.849998 1.458963 181 6 0 -5.918370 1.849998 1.436867 182 6 0 -5.959625 1.849998 2.854438 183 6 0 -8.376856 1.849998 2.840232 184 1 0 -9.294019 1.849998 0.932137 185 1 0 -5.034433 1.849998 3.412182 186 6 0 -0.967136 1.849998 -1.449183 187 6 0 0.055643 1.849998 -2.107839 188 6 0 -0.974156 1.849998 1.467957 189 6 0 0.052728 1.849998 2.120620 190 6 0 1.282700 1.849998 2.840662 191 6 0 3.713959 1.849998 4.238706 192 6 0 1.286804 1.849998 4.252764 193 6 0 2.495604 1.849998 2.140381 194 6 0 3.718740 1.849998 2.835913 195 6 0 2.502204 1.849998 4.941665 196 1 0 0.339775 1.849998 4.777153 197 1 0 2.492161 1.849998 1.058210 198 1 0 4.643671 1.849998 4.796620 199 1 0 2.507843 1.849998 -1.058210 200 1 0 0.356333 1.849998 -4.796620 201 1 0 4.660229 1.849998 -4.777153 202 6 0 5.974159 1.849998 -1.467957 203 6 0 4.944361 1.849998 2.107839 204 6 0 5.967140 1.849998 1.449183 205 6 0 7.184506 1.849998 -0.722555 206 6 0 9.646018 1.849998 0.713356 207 6 0 7.180336 1.849998 0.708299 208 6 0 8.411913 1.849998 -1.382692 209 6 0 9.650343 1.849998 -0.712430 210 6 0 8.403540 1.849998 1.375914 211 1 0 8.378645 1.849998 -2.464721 212 1 0 8.363055 1.849998 2.457635 213 6 0 10.918373 1.849998 -1.436867 214 6 0 13.376860 1.849998 -2.840232 215 6 0 12.139637 1.849998 -0.722172 216 6 0 10.959629 1.849998 -2.854438 217 6 0 12.147158 1.849998 -3.558416 218 6 0 13.350962 1.849998 -1.458963 219 1 0 10.034437 1.849998 -3.412182 220 1 0 14.294023 1.849998 -0.932137 221 6 0 10.909119 1.849998 1.446231 222 6 0 13.357986 1.849998 2.865938 223 6 0 10.940693 1.849998 2.863997 224 6 0 12.135075 1.849998 0.739702 225 6 0 13.341520 1.849998 1.484508 226 6 0 12.123407 1.849998 3.576081 227 1 0 10.012045 1.849998 3.415872 228 1 0 14.288174 1.849998 0.964070 229 8 0 14.499702 1.849998 -3.608074 230 8 0 12.262478 1.849998 -4.914495 231 6 0 11.072629 1.849998 -5.699815 232 1 0 10.469599 2.738810 -5.463404 233 1 0 10.469599 0.961186 -5.463404 234 6 0 11.490967 1.849998 -7.160036 235 1 0 12.089350 0.962711 -7.388716 236 1 0 12.089350 2.737285 -7.388716 237 1 0 10.605937 1.849998 -7.805564 238 6 0 15.769755 1.849998 -2.960950 239 1 0 15.861217 0.961138 -2.319635 240 1 0 15.861217 2.738858 -2.319635 241 6 0 16.834224 1.849998 -4.044410 242 1 0 17.831952 1.849998 -3.592147 243 1 0 16.738538 2.737255 -4.677817 244 1 0 16.738538 0.962741 -4.677817 245 8 0 12.230152 1.849998 4.932243 246 8 0 14.475810 1.849998 3.641150 247 6 0 11.034625 1.849998 5.710256 248 1 0 10.433389 0.961214 5.469795 249 1 0 10.433389 2.738782 5.469795 250 6 0 15.750683 1.849998 3.003822 251 1 0 15.847364 2.738903 2.363316 252 1 0 15.847364 0.961093 2.363316 253 6 0 16.806504 1.849998 4.095801 254 1 0 17.807852 1.849998 3.651607 255 1 0 16.705581 0.962762 4.728395 256 1 0 16.705581 2.737234 4.728395 257 6 0 11.443186 1.849998 7.173110 258 1 0 12.039890 0.962636 7.405960 259 1 0 10.553523 1.849998 7.812119 260 1 0 12.039890 2.737360 7.405960 261 8 0 -7.230148 1.849998 -4.932243 262 8 0 -9.475806 1.849998 -3.641150 263 8 0 -7.262474 1.849998 4.914495 264 8 0 -9.499699 1.849998 3.608075 265 6 0 -10.769751 1.849998 2.960950 266 1 0 -10.861214 0.961138 2.319635 267 1 0 -10.861214 2.738858 2.319635 268 6 0 -6.072626 1.849998 5.699815 269 1 0 -5.469596 0.961186 5.463404 270 1 0 -5.469596 2.738810 5.463404 271 6 0 -11.834221 1.849998 4.044410 272 1 0 -11.738535 0.962741 4.677817 273 1 0 -12.831948 1.849998 3.592147 274 1 0 -11.738535 2.737255 4.677817 275 6 0 -6.490964 1.849998 7.160036 276 1 0 -5.605933 1.849998 7.805564 277 1 0 -7.089346 0.962711 7.388716 278 1 0 -7.089346 2.737285 7.388716 279 6 0 -10.750679 1.849998 -3.003822 280 1 0 -10.847360 2.738903 -2.363316 281 1 0 -10.847360 0.961093 -2.363316 282 6 0 -11.806501 1.849998 -4.095801 283 1 0 -11.705578 2.737234 -4.728395 284 1 0 -12.807849 1.849998 -3.651607 285 1 0 -11.705578 0.962762 -4.728395 286 6 0 -6.034621 1.849998 -5.710256 287 1 0 -5.433385 0.961214 -5.469795 288 1 0 -5.433385 2.738782 -5.469795 289 6 0 -6.443182 1.849998 -7.173110 290 1 0 -5.553519 1.849998 -7.812119 291 1 0 -7.039886 2.737360 -7.405960 292 1 0 -7.039886 0.962636 -7.405960 293 8 0 2.382614 1.849998 -6.301507 294 8 0 2.617390 1.849998 6.301507 295 6 0 1.430330 1.849998 7.093780 296 1 0 0.826409 0.961256 6.860877 297 1 0 0.826409 2.738740 6.860877 298 6 0 1.855258 1.849998 8.551979 299 1 0 2.454186 0.962434 8.778670 300 1 0 0.973220 1.849998 9.201459 301 1 0 2.454186 2.737562 8.778670 302 6 0 3.569674 1.849998 -7.093780 303 1 0 4.173595 2.738740 -6.860877 304 1 0 4.173595 0.961256 -6.860877 305 6 0 3.144746 1.849998 -8.551979 306 1 0 4.026784 1.849998 -9.201459 307 1 0 2.545818 2.737562 -8.778670 308 1 0 2.545818 0.962434 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.7 long axis 5.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745602 -1.849999 -2.140381 2 6 0 -3.968738 -1.849999 -2.835913 3 6 0 -3.963958 -1.849999 -4.238706 4 6 0 -2.752203 -1.849999 -4.941665 5 6 0 -1.536802 -1.849999 -4.252764 6 6 0 -1.532698 -1.849999 -2.840662 7 6 0 -0.302726 -1.849999 -2.120620 8 1 0 -8.613053 -1.849999 -2.457635 9 6 0 -8.653538 -1.849999 -1.375914 10 6 0 -8.661911 -1.849999 1.382692 11 6 0 -9.896017 -1.849999 -0.713356 12 6 0 -7.430334 -1.849999 -0.708299 13 6 0 -7.434504 -1.849999 0.722555 14 6 0 -9.900341 -1.849999 0.712430 15 1 0 -8.628643 -1.849999 2.464721 16 6 0 -11.159117 -1.849999 -1.446231 17 6 0 -13.607985 -1.849999 -2.865938 18 6 0 -11.190691 -1.849999 -2.863997 19 6 0 -12.385073 -1.849999 -0.739702 20 6 0 -13.591519 -1.849999 -1.484508 21 6 0 -12.373405 -1.849999 -3.576081 22 1 0 -10.262044 -1.849999 -3.415872 23 1 0 -14.538172 -1.849999 -0.964070 24 6 0 -12.389635 -1.849999 0.722172 25 6 0 -12.397156 -1.849999 3.558416 26 6 0 -13.600960 -1.849999 1.458963 27 6 0 -11.168372 -1.849999 1.436867 28 6 0 -11.209627 -1.849999 2.854438 29 6 0 -13.626858 -1.849999 2.840232 30 1 0 -14.544021 -1.849999 0.932137 31 1 0 -10.284435 -1.849999 3.412182 32 6 0 -6.217138 -1.849999 -1.449183 33 6 0 -5.194359 -1.849999 -2.107839 34 6 0 -6.224158 -1.849999 1.467957 35 6 0 -5.197274 -1.849999 2.120620 36 6 0 -3.967302 -1.849999 2.840662 37 6 0 -1.536043 -1.849999 4.238706 38 6 0 -3.963198 -1.849999 4.252764 39 6 0 -2.754398 -1.849999 2.140381 40 6 0 -1.531262 -1.849999 2.835913 41 6 0 -2.747798 -1.849999 4.941665 42 1 0 -4.910227 -1.849999 4.777153 43 1 0 -2.757842 -1.849999 1.058210 44 1 0 -0.606331 -1.849999 4.796620 45 1 0 -2.742159 -1.849999 -1.058210 46 1 0 -4.893669 -1.849999 -4.796620 47 1 0 -0.589774 -1.849999 -4.777153 48 6 0 0.724157 -1.849999 -1.467957 49 6 0 -0.305641 -1.849999 2.107839 50 6 0 0.717138 -1.849999 1.449183 51 6 0 1.934504 -1.849999 -0.722555 52 6 0 4.396016 -1.849999 0.713356 53 6 0 1.930334 -1.849999 0.708299 54 6 0 3.161911 -1.849999 -1.382692 55 6 0 4.400341 -1.849999 -0.712430 56 6 0 3.153538 -1.849999 1.375914 57 1 0 3.128643 -1.849999 -2.464721 58 1 0 3.113053 -1.849999 2.457635 59 6 0 5.668371 -1.849999 -1.436867 60 6 0 8.126858 -1.849999 -2.840232 61 6 0 6.889635 -1.849999 -0.722172 62 6 0 5.709627 -1.849999 -2.854438 63 6 0 6.897156 -1.849999 -3.558416 64 6 0 8.100960 -1.849999 -1.458963 65 1 0 4.784435 -1.849999 -3.412182 66 1 0 9.044021 -1.849999 -0.932137 67 6 0 5.659117 -1.849999 1.446231 68 6 0 8.107984 -1.849999 2.865938 69 6 0 5.690691 -1.849999 2.863997 70 6 0 6.885073 -1.849999 0.739702 71 6 0 8.091518 -1.849999 1.484508 72 6 0 6.873405 -1.849999 3.576081 73 1 0 4.762043 -1.849999 3.415872 74 1 0 9.038172 -1.849999 0.964070 75 8 0 9.249700 -1.849999 -3.608075 76 8 0 7.012476 -1.849999 -4.914495 77 6 0 5.822627 -1.849999 -5.699815 78 1 0 5.219597 -0.961187 -5.463404 79 1 0 5.219597 -2.738811 -5.463404 80 6 0 6.240965 -1.849999 -7.160036 81 1 0 6.839348 -2.737286 -7.388716 82 1 0 6.839348 -0.962712 -7.388716 83 1 0 5.355935 -1.849999 -7.805564 84 6 0 10.519753 -1.849999 -2.960950 85 1 0 10.611215 -2.738859 -2.319635 86 1 0 10.611215 -0.961139 -2.319635 87 6 0 11.584222 -1.849999 -4.044410 88 1 0 12.581950 -1.849999 -3.592147 89 1 0 11.488536 -0.962742 -4.677817 90 1 0 11.488536 -2.737256 -4.677817 91 8 0 6.980150 -1.849999 4.932243 92 8 0 9.225808 -1.849999 3.641150 93 6 0 5.784623 -1.849999 5.710256 94 1 0 5.183387 -2.738783 5.469795 95 1 0 5.183387 -0.961215 5.469795 96 6 0 10.500681 -1.849999 3.003822 97 1 0 10.597362 -0.961094 2.363316 98 1 0 10.597362 -2.738904 2.363316 99 6 0 11.556502 -1.849999 4.095801 100 1 0 12.557850 -1.849999 3.651607 101 1 0 11.455579 -2.737235 4.728395 102 1 0 11.455579 -0.962763 4.728395 103 6 0 6.193184 -1.849999 7.173110 104 1 0 6.789888 -2.737361 7.405960 105 1 0 5.303521 -1.849999 7.812119 106 1 0 6.789888 -0.962637 7.405960 107 8 0 -12.480150 -1.849999 -4.932243 108 8 0 -14.725808 -1.849999 -3.641150 109 8 0 -12.512476 -1.849999 4.914495 110 8 0 -14.749701 -1.849999 3.608074 111 6 0 -16.019753 -1.849999 2.960950 112 1 0 -16.111216 -2.738859 2.319635 113 1 0 -16.111216 -0.961139 2.319635 114 6 0 -11.322628 -1.849999 5.699815 115 1 0 -10.719598 -2.738811 5.463404 116 1 0 -10.719598 -0.961187 5.463404 117 6 0 -17.084223 -1.849999 4.044410 118 1 0 -16.988537 -2.737256 4.677817 119 1 0 -18.081950 -1.849999 3.592147 120 1 0 -16.988537 -0.962742 4.677817 121 6 0 -11.740966 -1.849999 7.160036 122 1 0 -10.855935 -1.849999 7.805564 123 1 0 -12.339348 -2.737286 7.388716 124 1 0 -12.339348 -0.962712 7.388716 125 6 0 -16.000681 -1.849999 -3.003822 126 1 0 -16.097363 -0.961094 -2.363316 127 1 0 -16.097363 -2.738904 -2.363316 128 6 0 -17.056503 -1.849999 -4.095801 129 1 0 -16.955580 -0.962763 -4.728395 130 1 0 -18.057851 -1.849999 -3.651607 131 1 0 -16.955580 -2.737235 -4.728395 132 6 0 -11.284623 -1.849999 -5.710256 133 1 0 -10.683387 -2.738783 -5.469795 134 1 0 -10.683387 -0.961215 -5.469795 135 6 0 -11.693184 -1.849999 -7.173110 136 1 0 -10.803521 -1.849999 -7.812119 137 1 0 -12.289888 -0.962637 -7.405960 138 1 0 -12.289888 -2.737361 -7.405960 139 8 0 -2.867388 -1.849999 -6.301507 140 8 0 -2.632612 -1.849999 6.301507 141 6 0 -3.819672 -1.849999 7.093780 142 1 0 -4.423593 -2.738741 6.860877 143 1 0 -4.423593 -0.961257 6.860877 144 6 0 -3.394744 -1.849999 8.551979 145 1 0 -2.795816 -2.737563 8.778670 146 1 0 -4.276782 -1.849999 9.201459 147 1 0 -2.795816 -0.962435 8.778670 148 6 0 -1.680328 -1.849999 -7.093780 149 1 0 -1.076407 -0.961257 -6.860877 150 1 0 -1.076407 -2.738741 -6.860877 151 6 0 -2.105256 -1.849999 -8.551979 152 1 0 -1.223218 -1.849999 -9.201459 153 1 0 -2.704184 -0.962435 -8.778670 154 1 0 -2.704184 -2.737563 -8.778670 155 6 0 2.754398 1.849999 -2.140381 156 6 0 1.531262 1.849999 -2.835913 157 6 0 1.536043 1.849999 -4.238706 158 6 0 2.747798 1.849999 -4.941665 159 6 0 3.963198 1.849999 -4.252764 160 6 0 3.967302 1.849999 -2.840662 161 6 0 5.197274 1.849999 -2.120620 162 1 0 -3.113053 1.849999 -2.457635 163 6 0 -3.153538 1.849999 -1.375914 164 6 0 -3.161911 1.849999 1.382692 165 6 0 -4.396016 1.849999 -0.713356 166 6 0 -1.930334 1.849999 -0.708299 167 6 0 -1.934504 1.849999 0.722555 168 6 0 -4.400341 1.849999 0.712430 169 1 0 -3.128643 1.849999 2.464721 170 6 0 -5.659117 1.849999 -1.446231 171 6 0 -8.107984 1.849999 -2.865938 172 6 0 -5.690691 1.849999 -2.863997 173 6 0 -6.885073 1.849999 -0.739702 174 6 0 -8.091518 1.849999 -1.484508 175 6 0 -6.873405 1.849999 -3.576081 176 1 0 -4.762043 1.849999 -3.415872 177 1 0 -9.038172 1.849999 -0.964070 178 6 0 -6.889635 1.849999 0.722172 179 6 0 -6.897156 1.849999 3.558416 180 6 0 -8.100960 1.849999 1.458963 181 6 0 -5.668371 1.849999 1.436867 182 6 0 -5.709627 1.849999 2.854438 183 6 0 -8.126858 1.849999 2.840232 184 1 0 -9.044021 1.849999 0.932137 185 1 0 -4.784435 1.849999 3.412182 186 6 0 -0.717138 1.849999 -1.449183 187 6 0 0.305641 1.849999 -2.107839 188 6 0 -0.724157 1.849999 1.467957 189 6 0 0.302726 1.849999 2.120620 190 6 0 1.532698 1.849999 2.840662 191 6 0 3.963958 1.849999 4.238706 192 6 0 1.536802 1.849999 4.252764 193 6 0 2.745602 1.849999 2.140381 194 6 0 3.968738 1.849999 2.835913 195 6 0 2.752203 1.849999 4.941665 196 1 0 0.589774 1.849999 4.777153 197 1 0 2.742159 1.849999 1.058210 198 1 0 4.893669 1.849999 4.796620 199 1 0 2.757842 1.849999 -1.058210 200 1 0 0.606331 1.849999 -4.796620 201 1 0 4.910227 1.849999 -4.777153 202 6 0 6.224158 1.849999 -1.467957 203 6 0 5.194359 1.849999 2.107839 204 6 0 6.217138 1.849999 1.449183 205 6 0 7.434504 1.849999 -0.722555 206 6 0 9.896017 1.849999 0.713356 207 6 0 7.430334 1.849999 0.708299 208 6 0 8.661911 1.849999 -1.382692 209 6 0 9.900341 1.849999 -0.712430 210 6 0 8.653538 1.849999 1.375914 211 1 0 8.628643 1.849999 -2.464721 212 1 0 8.613053 1.849999 2.457635 213 6 0 11.168372 1.849999 -1.436867 214 6 0 13.626858 1.849999 -2.840232 215 6 0 12.389635 1.849999 -0.722172 216 6 0 11.209627 1.849999 -2.854438 217 6 0 12.397156 1.849999 -3.558416 218 6 0 13.600960 1.849999 -1.458963 219 1 0 10.284435 1.849999 -3.412182 220 1 0 14.544021 1.849999 -0.932137 221 6 0 11.159117 1.849999 1.446231 222 6 0 13.607985 1.849999 2.865938 223 6 0 11.190691 1.849999 2.863997 224 6 0 12.385073 1.849999 0.739702 225 6 0 13.591519 1.849999 1.484508 226 6 0 12.373405 1.849999 3.576081 227 1 0 10.262044 1.849999 3.415872 228 1 0 14.538172 1.849999 0.964070 229 8 0 14.749701 1.849999 -3.608074 230 8 0 12.512476 1.849999 -4.914495 231 6 0 11.322628 1.849999 -5.699815 232 1 0 10.719598 2.738811 -5.463404 233 1 0 10.719598 0.961187 -5.463404 234 6 0 11.740966 1.849999 -7.160036 235 1 0 12.339348 0.962712 -7.388716 236 1 0 12.339348 2.737286 -7.388716 237 1 0 10.855935 1.849999 -7.805564 238 6 0 16.019753 1.849999 -2.960950 239 1 0 16.111216 0.961139 -2.319635 240 1 0 16.111216 2.738859 -2.319635 241 6 0 17.084223 1.849999 -4.044410 242 1 0 18.081950 1.849999 -3.592147 243 1 0 16.988537 2.737256 -4.677817 244 1 0 16.988537 0.962742 -4.677817 245 8 0 12.480150 1.849999 4.932243 246 8 0 14.725808 1.849999 3.641150 247 6 0 11.284623 1.849999 5.710256 248 1 0 10.683387 0.961215 5.469795 249 1 0 10.683387 2.738783 5.469795 250 6 0 16.000681 1.849999 3.003822 251 1 0 16.097363 2.738904 2.363316 252 1 0 16.097363 0.961094 2.363316 253 6 0 17.056503 1.849999 4.095801 254 1 0 18.057851 1.849999 3.651607 255 1 0 16.955580 0.962763 4.728395 256 1 0 16.955580 2.737235 4.728395 257 6 0 11.693184 1.849999 7.173110 258 1 0 12.289888 0.962637 7.405960 259 1 0 10.803521 1.849999 7.812119 260 1 0 12.289888 2.737361 7.405960 261 8 0 -6.980150 1.849999 -4.932243 262 8 0 -9.225808 1.849999 -3.641150 263 8 0 -7.012476 1.849999 4.914495 264 8 0 -9.249700 1.849999 3.608075 265 6 0 -10.519753 1.849999 2.960950 266 1 0 -10.611215 0.961139 2.319635 267 1 0 -10.611215 2.738859 2.319635 268 6 0 -5.822627 1.849999 5.699815 269 1 0 -5.219597 0.961187 5.463404 270 1 0 -5.219597 2.738811 5.463404 271 6 0 -11.584222 1.849999 4.044410 272 1 0 -11.488536 0.962742 4.677817 273 1 0 -12.581950 1.849999 3.592147 274 1 0 -11.488536 2.737256 4.677817 275 6 0 -6.240965 1.849999 7.160036 276 1 0 -5.355935 1.849999 7.805564 277 1 0 -6.839348 0.962712 7.388716 278 1 0 -6.839348 2.737286 7.388716 279 6 0 -10.500681 1.849999 -3.003822 280 1 0 -10.597362 2.738904 -2.363316 281 1 0 -10.597362 0.961094 -2.363316 282 6 0 -11.556502 1.849999 -4.095801 283 1 0 -11.455579 2.737235 -4.728395 284 1 0 -12.557850 1.849999 -3.651607 285 1 0 -11.455579 0.962763 -4.728395 286 6 0 -5.784623 1.849999 -5.710256 287 1 0 -5.183387 0.961215 -5.469795 288 1 0 -5.183387 2.738783 -5.469795 289 6 0 -6.193184 1.849999 -7.173110 290 1 0 -5.303521 1.849999 -7.812119 291 1 0 -6.789888 2.737361 -7.405960 292 1 0 -6.789888 0.962637 -7.405960 293 8 0 2.632612 1.849999 -6.301507 294 8 0 2.867388 1.849999 6.301507 295 6 0 1.680328 1.849999 7.093780 296 1 0 1.076407 0.961257 6.860877 297 1 0 1.076407 2.738741 6.860877 298 6 0 2.105256 1.849999 8.551979 299 1 0 2.704184 0.962435 8.778670 300 1 0 1.223218 1.849999 9.201459 301 1 0 2.704184 2.737563 8.778670 302 6 0 3.819672 1.849999 -7.093780 303 1 0 4.423593 2.738741 -6.860877 304 1 0 4.423593 0.961257 -6.860877 305 6 0 3.394744 1.849999 -8.551979 306 1 0 4.276782 1.849999 -9.201459 307 1 0 2.795816 2.737563 -8.778670 308 1 0 2.795816 0.962435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.7 long axis 6.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995601 -1.850002 -2.140381 2 6 0 -4.218737 -1.850002 -2.835913 3 6 0 -4.213956 -1.850002 -4.238706 4 6 0 -3.002201 -1.850002 -4.941665 5 6 0 -1.786801 -1.850002 -4.252764 6 6 0 -1.782696 -1.850002 -2.840662 7 6 0 -0.552725 -1.850002 -2.120620 8 1 0 -8.863052 -1.850002 -2.457635 9 6 0 -8.903537 -1.850002 -1.375914 10 6 0 -8.911910 -1.850002 1.382692 11 6 0 -10.146015 -1.850002 -0.713356 12 6 0 -7.680332 -1.850002 -0.708299 13 6 0 -7.684502 -1.850002 0.722555 14 6 0 -10.150339 -1.850002 0.712430 15 1 0 -8.878642 -1.850002 2.464721 16 6 0 -11.409116 -1.850002 -1.446231 17 6 0 -13.857983 -1.850002 -2.865938 18 6 0 -11.440690 -1.850002 -2.863997 19 6 0 -12.635071 -1.850002 -0.739702 20 6 0 -13.841517 -1.850002 -1.484508 21 6 0 -12.623403 -1.850002 -3.576081 22 1 0 -10.512042 -1.850002 -3.415872 23 1 0 -14.788171 -1.850002 -0.964070 24 6 0 -12.639634 -1.850002 0.722172 25 6 0 -12.647154 -1.850002 3.558416 26 6 0 -13.850959 -1.850002 1.458963 27 6 0 -11.418370 -1.850002 1.436867 28 6 0 -11.459626 -1.850002 2.854438 29 6 0 -13.876857 -1.850002 2.840232 30 1 0 -14.794020 -1.850002 0.932137 31 1 0 -10.534434 -1.850002 3.412182 32 6 0 -6.467137 -1.850002 -1.449183 33 6 0 -5.444358 -1.850002 -2.107839 34 6 0 -6.474156 -1.850002 1.467957 35 6 0 -5.447273 -1.850002 2.120620 36 6 0 -4.217301 -1.850002 2.840662 37 6 0 -1.786041 -1.850002 4.238706 38 6 0 -4.213197 -1.850002 4.252764 39 6 0 -3.004396 -1.850002 2.140381 40 6 0 -1.781261 -1.850002 2.835913 41 6 0 -2.997796 -1.850002 4.941665 42 1 0 -5.160225 -1.850002 4.777153 43 1 0 -3.007840 -1.850002 1.058210 44 1 0 -0.856329 -1.850002 4.796620 45 1 0 -2.992157 -1.850002 -1.058210 46 1 0 -5.143668 -1.850002 -4.796620 47 1 0 -0.839772 -1.850002 -4.777153 48 6 0 0.474159 -1.850002 -1.467957 49 6 0 -0.555640 -1.850002 2.107839 50 6 0 0.467140 -1.850002 1.449183 51 6 0 1.684505 -1.850002 -0.722555 52 6 0 4.146018 -1.850002 0.713356 53 6 0 1.680335 -1.850002 0.708299 54 6 0 2.911912 -1.850002 -1.382692 55 6 0 4.150342 -1.850002 -0.712430 56 6 0 2.903539 -1.850002 1.375914 57 1 0 2.878644 -1.850002 -2.464721 58 1 0 2.863054 -1.850002 2.457635 59 6 0 5.418373 -1.850002 -1.436867 60 6 0 7.876859 -1.850002 -2.840232 61 6 0 6.639636 -1.850002 -0.722172 62 6 0 5.459628 -1.850002 -2.854438 63 6 0 6.647157 -1.850002 -3.558416 64 6 0 7.850961 -1.850002 -1.458963 65 1 0 4.534437 -1.850002 -3.412182 66 1 0 8.794022 -1.850002 -0.932137 67 6 0 5.409118 -1.850002 1.446231 68 6 0 7.857986 -1.850002 2.865938 69 6 0 5.440692 -1.850002 2.863997 70 6 0 6.635074 -1.850002 0.739702 71 6 0 7.841520 -1.850002 1.484508 72 6 0 6.623406 -1.850002 3.576081 73 1 0 4.512045 -1.850002 3.415872 74 1 0 8.788174 -1.850002 0.964070 75 8 0 8.999702 -1.850002 -3.608075 76 8 0 6.762477 -1.850002 -4.914495 77 6 0 5.572629 -1.850002 -5.699815 78 1 0 4.969599 -0.961190 -5.463404 79 1 0 4.969599 -2.738814 -5.463404 80 6 0 5.990967 -1.850002 -7.160036 81 1 0 6.589349 -2.737289 -7.388716 82 1 0 6.589349 -0.962715 -7.388716 83 1 0 5.105936 -1.850002 -7.805564 84 6 0 10.269754 -1.850002 -2.960950 85 1 0 10.361217 -2.738862 -2.319635 86 1 0 10.361217 -0.961142 -2.319635 87 6 0 11.334224 -1.850002 -4.044410 88 1 0 12.331951 -1.850002 -3.592147 89 1 0 11.238538 -0.962745 -4.677817 90 1 0 11.238538 -2.737259 -4.677817 91 8 0 6.730151 -1.850002 4.932243 92 8 0 8.975809 -1.850002 3.641150 93 6 0 5.534624 -1.850002 5.710256 94 1 0 4.933388 -2.738786 5.469795 95 1 0 4.933388 -0.961218 5.469795 96 6 0 10.250683 -1.850002 3.003822 97 1 0 10.347364 -0.961097 2.363316 98 1 0 10.347364 -2.738907 2.363316 99 6 0 11.306504 -1.850002 4.095801 100 1 0 12.307852 -1.850002 3.651607 101 1 0 11.205581 -2.737238 4.728395 102 1 0 11.205581 -0.962766 4.728395 103 6 0 5.943185 -1.850002 7.173110 104 1 0 6.539889 -2.737364 7.405960 105 1 0 5.053522 -1.850002 7.812119 106 1 0 6.539889 -0.962640 7.405960 107 8 0 -12.730149 -1.850002 -4.932243 108 8 0 -14.975807 -1.850002 -3.641150 109 8 0 -12.762474 -1.850002 4.914495 110 8 0 -14.999699 -1.850002 3.608074 111 6 0 -16.269751 -1.850002 2.960950 112 1 0 -16.361214 -2.738862 2.319635 113 1 0 -16.361214 -0.961142 2.319635 114 6 0 -11.572626 -1.850002 5.699815 115 1 0 -10.969596 -2.738814 5.463404 116 1 0 -10.969596 -0.961190 5.463404 117 6 0 -17.334221 -1.850002 4.044410 118 1 0 -17.238535 -2.737259 4.677817 119 1 0 -18.331948 -1.850002 3.592147 120 1 0 -17.238535 -0.962745 4.677817 121 6 0 -11.990964 -1.850002 7.160036 122 1 0 -11.105934 -1.850002 7.805564 123 1 0 -12.589347 -2.737289 7.388716 124 1 0 -12.589347 -0.962715 7.388716 125 6 0 -16.250680 -1.850002 -3.003822 126 1 0 -16.347361 -0.961097 -2.363316 127 1 0 -16.347361 -2.738907 -2.363316 128 6 0 -17.306501 -1.850002 -4.095801 129 1 0 -17.205578 -0.962766 -4.728395 130 1 0 -18.307849 -1.850002 -3.651607 131 1 0 -17.205578 -2.737238 -4.728395 132 6 0 -11.534622 -1.850002 -5.710256 133 1 0 -10.933386 -2.738786 -5.469795 134 1 0 -10.933386 -0.961218 -5.469795 135 6 0 -11.943183 -1.850002 -7.173110 136 1 0 -11.053520 -1.850002 -7.812119 137 1 0 -12.539886 -0.962640 -7.405960 138 1 0 -12.539886 -2.737364 -7.405960 139 8 0 -3.117387 -1.850002 -6.301507 140 8 0 -2.882611 -1.850002 6.301507 141 6 0 -4.069671 -1.850002 7.093780 142 1 0 -4.673592 -2.738744 6.860877 143 1 0 -4.673592 -0.961260 6.860877 144 6 0 -3.644742 -1.850002 8.551979 145 1 0 -3.045815 -2.737566 8.778670 146 1 0 -4.526781 -1.850002 9.201459 147 1 0 -3.045815 -0.962438 8.778670 148 6 0 -1.930326 -1.850002 -7.093780 149 1 0 -1.326405 -0.961260 -6.860877 150 1 0 -1.326405 -2.738744 -6.860877 151 6 0 -2.355255 -1.850002 -8.551979 152 1 0 -1.473217 -1.850002 -9.201459 153 1 0 -2.954183 -0.962438 -8.778670 154 1 0 -2.954183 -2.737566 -8.778670 155 6 0 3.004396 1.850002 -2.140381 156 6 0 1.781261 1.850002 -2.835913 157 6 0 1.786041 1.850002 -4.238706 158 6 0 2.997796 1.850002 -4.941665 159 6 0 4.213197 1.850002 -4.252764 160 6 0 4.217301 1.850002 -2.840662 161 6 0 5.447273 1.850002 -2.120620 162 1 0 -2.863054 1.850002 -2.457635 163 6 0 -2.903539 1.850002 -1.375914 164 6 0 -2.911912 1.850002 1.382692 165 6 0 -4.146018 1.850002 -0.713356 166 6 0 -1.680335 1.850002 -0.708299 167 6 0 -1.684505 1.850002 0.722555 168 6 0 -4.150342 1.850002 0.712430 169 1 0 -2.878644 1.850002 2.464721 170 6 0 -5.409118 1.850002 -1.446231 171 6 0 -7.857986 1.850002 -2.865938 172 6 0 -5.440692 1.850002 -2.863997 173 6 0 -6.635074 1.850002 -0.739702 174 6 0 -7.841520 1.850002 -1.484508 175 6 0 -6.623406 1.850002 -3.576081 176 1 0 -4.512045 1.850002 -3.415872 177 1 0 -8.788174 1.850002 -0.964070 178 6 0 -6.639636 1.850002 0.722172 179 6 0 -6.647157 1.850002 3.558416 180 6 0 -7.850961 1.850002 1.458963 181 6 0 -5.418373 1.850002 1.436867 182 6 0 -5.459628 1.850002 2.854438 183 6 0 -7.876859 1.850002 2.840232 184 1 0 -8.794022 1.850002 0.932137 185 1 0 -4.534437 1.850002 3.412182 186 6 0 -0.467140 1.850002 -1.449183 187 6 0 0.555640 1.850002 -2.107839 188 6 0 -0.474159 1.850002 1.467957 189 6 0 0.552725 1.850002 2.120620 190 6 0 1.782696 1.850002 2.840662 191 6 0 4.213956 1.850002 4.238706 192 6 0 1.786801 1.850002 4.252764 193 6 0 2.995601 1.850002 2.140381 194 6 0 4.218737 1.850002 2.835913 195 6 0 3.002201 1.850002 4.941665 196 1 0 0.839772 1.850002 4.777153 197 1 0 2.992157 1.850002 1.058210 198 1 0 5.143668 1.850002 4.796620 199 1 0 3.007840 1.850002 -1.058210 200 1 0 0.856329 1.850002 -4.796620 201 1 0 5.160225 1.850002 -4.777153 202 6 0 6.474156 1.850002 -1.467957 203 6 0 5.444358 1.850002 2.107839 204 6 0 6.467137 1.850002 1.449183 205 6 0 7.684502 1.850002 -0.722555 206 6 0 10.146015 1.850002 0.713356 207 6 0 7.680332 1.850002 0.708299 208 6 0 8.911910 1.850002 -1.382692 209 6 0 10.150339 1.850002 -0.712430 210 6 0 8.903537 1.850002 1.375914 211 1 0 8.878642 1.850002 -2.464721 212 1 0 8.863052 1.850002 2.457635 213 6 0 11.418370 1.850002 -1.436867 214 6 0 13.876857 1.850002 -2.840232 215 6 0 12.639634 1.850002 -0.722172 216 6 0 11.459626 1.850002 -2.854438 217 6 0 12.647154 1.850002 -3.558416 218 6 0 13.850959 1.850002 -1.458963 219 1 0 10.534434 1.850002 -3.412182 220 1 0 14.794020 1.850002 -0.932137 221 6 0 11.409116 1.850002 1.446231 222 6 0 13.857983 1.850002 2.865938 223 6 0 11.440690 1.850002 2.863997 224 6 0 12.635071 1.850002 0.739702 225 6 0 13.841517 1.850002 1.484508 226 6 0 12.623403 1.850002 3.576081 227 1 0 10.512042 1.850002 3.415872 228 1 0 14.788171 1.850002 0.964070 229 8 0 14.999699 1.850002 -3.608074 230 8 0 12.762474 1.850002 -4.914495 231 6 0 11.572626 1.850002 -5.699815 232 1 0 10.969596 2.738814 -5.463404 233 1 0 10.969596 0.961190 -5.463404 234 6 0 11.990964 1.850002 -7.160036 235 1 0 12.589347 0.962715 -7.388716 236 1 0 12.589347 2.737289 -7.388716 237 1 0 11.105934 1.850002 -7.805564 238 6 0 16.269751 1.850002 -2.960950 239 1 0 16.361214 0.961142 -2.319635 240 1 0 16.361214 2.738862 -2.319635 241 6 0 17.334221 1.850002 -4.044410 242 1 0 18.331948 1.850002 -3.592147 243 1 0 17.238535 2.737259 -4.677817 244 1 0 17.238535 0.962745 -4.677817 245 8 0 12.730149 1.850002 4.932243 246 8 0 14.975807 1.850002 3.641150 247 6 0 11.534622 1.850002 5.710256 248 1 0 10.933386 0.961218 5.469795 249 1 0 10.933386 2.738786 5.469795 250 6 0 16.250680 1.850002 3.003822 251 1 0 16.347361 2.738907 2.363316 252 1 0 16.347361 0.961097 2.363316 253 6 0 17.306501 1.850002 4.095801 254 1 0 18.307849 1.850002 3.651607 255 1 0 17.205578 0.962766 4.728395 256 1 0 17.205578 2.737238 4.728395 257 6 0 11.943183 1.850002 7.173110 258 1 0 12.539886 0.962640 7.405960 259 1 0 11.053520 1.850002 7.812119 260 1 0 12.539886 2.737364 7.405960 261 8 0 -6.730151 1.850002 -4.932243 262 8 0 -8.975809 1.850002 -3.641150 263 8 0 -6.762477 1.850002 4.914495 264 8 0 -8.999702 1.850002 3.608075 265 6 0 -10.269754 1.850002 2.960950 266 1 0 -10.361217 0.961142 2.319635 267 1 0 -10.361217 2.738862 2.319635 268 6 0 -5.572629 1.850002 5.699815 269 1 0 -4.969599 0.961190 5.463404 270 1 0 -4.969599 2.738814 5.463404 271 6 0 -11.334224 1.850002 4.044410 272 1 0 -11.238538 0.962745 4.677817 273 1 0 -12.331951 1.850002 3.592147 274 1 0 -11.238538 2.737259 4.677817 275 6 0 -5.990967 1.850002 7.160036 276 1 0 -5.105936 1.850002 7.805564 277 1 0 -6.589349 0.962715 7.388716 278 1 0 -6.589349 2.737289 7.388716 279 6 0 -10.250683 1.850002 -3.003822 280 1 0 -10.347364 2.738907 -2.363316 281 1 0 -10.347364 0.961097 -2.363316 282 6 0 -11.306504 1.850002 -4.095801 283 1 0 -11.205581 2.737238 -4.728395 284 1 0 -12.307852 1.850002 -3.651607 285 1 0 -11.205581 0.962766 -4.728395 286 6 0 -5.534624 1.850002 -5.710256 287 1 0 -4.933388 0.961218 -5.469795 288 1 0 -4.933388 2.738786 -5.469795 289 6 0 -5.943185 1.850002 -7.173110 290 1 0 -5.053522 1.850002 -7.812119 291 1 0 -6.539889 2.737364 -7.405960 292 1 0 -6.539889 0.962640 -7.405960 293 8 0 2.882611 1.850002 -6.301507 294 8 0 3.117387 1.850002 6.301507 295 6 0 1.930326 1.850002 7.093780 296 1 0 1.326405 0.961260 6.860877 297 1 0 1.326405 2.738744 6.860877 298 6 0 2.355255 1.850002 8.551979 299 1 0 2.954183 0.962438 8.778670 300 1 0 1.473217 1.850002 9.201459 301 1 0 2.954183 2.737566 8.778670 302 6 0 4.069671 1.850002 -7.093780 303 1 0 4.673592 2.738744 -6.860877 304 1 0 4.673592 0.961260 -6.860877 305 6 0 3.644742 1.850002 -8.551979 306 1 0 4.526781 1.850002 -9.201459 307 1 0 3.045815 2.737566 -8.778670 308 1 0 3.045815 0.962438 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.8 long axis 0.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140320 -0.016833 1.900000 2 6 0 -2.842946 1.202241 1.900000 3 6 0 -4.245688 1.189310 1.900000 4 6 0 -4.941595 -0.026509 1.900000 5 6 0 -4.245643 -1.237886 1.900000 6 6 0 -2.833541 -1.233786 1.900000 7 6 0 -2.106366 -2.459554 1.900000 8 1 0 -2.491658 5.848675 1.900000 9 6 0 -1.410191 5.895444 1.900000 10 6 0 1.348320 5.919845 1.900000 11 6 0 -0.754863 7.141751 1.900000 12 6 0 -0.735480 4.676139 1.900000 13 6 0 0.695325 4.688623 1.900000 14 6 0 0.670874 7.154359 1.900000 15 1 0 2.430524 5.892864 1.900000 16 6 0 -1.495064 8.400572 1.900000 17 6 0 -2.928976 10.841150 1.900000 18 6 0 -2.912989 8.423908 1.900000 19 6 0 -0.795670 9.630612 1.900000 20 6 0 -1.547473 10.832710 1.900000 21 6 0 -3.631933 9.602465 1.900000 22 1 0 -3.459460 7.492070 1.900000 23 1 0 -1.032544 11.782372 1.900000 24 6 0 0.666153 9.643668 1.900000 25 6 0 3.502305 9.667668 1.900000 26 6 0 1.395894 10.859254 1.900000 27 6 0 1.387932 8.426578 1.900000 28 6 0 2.805239 8.476069 1.900000 29 6 0 2.776988 10.893176 1.900000 30 1 0 0.863597 11.799238 1.900000 31 1 0 3.368349 7.554133 1.900000 32 6 0 -1.469303 3.458660 1.900000 33 6 0 -2.122006 2.432071 1.900000 34 6 0 1.447747 3.482628 1.900000 35 6 0 2.106366 2.459554 1.900000 36 6 0 2.833541 1.233786 1.900000 37 6 0 4.245688 -1.189310 1.900000 38 6 0 4.245643 1.237886 1.900000 39 6 0 2.140320 0.016833 1.900000 40 6 0 2.842946 -1.202241 1.900000 41 6 0 4.941595 0.026509 1.900000 42 1 0 4.764522 2.187946 1.900000 43 1 0 1.058147 0.013990 1.900000 44 1 0 4.808994 -2.115764 1.900000 45 1 0 -1.058147 -0.013990 1.900000 46 1 0 -4.808994 2.115764 1.900000 47 1 0 -4.764522 -2.187946 1.900000 48 6 0 -1.447747 -3.482628 1.900000 49 6 0 2.122006 -2.432071 1.900000 50 6 0 1.469303 -3.458660 1.900000 51 6 0 -0.695325 -4.688623 1.900000 52 6 0 0.754863 -7.141751 1.900000 53 6 0 0.735480 -4.676139 1.900000 54 6 0 -1.348320 -5.919845 1.900000 55 6 0 -0.670874 -7.154359 1.900000 56 6 0 1.410191 -5.895444 1.900000 57 1 0 -2.430524 -5.892864 1.900000 58 1 0 2.491658 -5.848675 1.900000 59 6 0 -1.387932 -8.426578 1.900000 60 6 0 -2.776988 -10.893176 1.900000 61 6 0 -0.666153 -9.643668 1.900000 62 6 0 -2.805239 -8.476069 1.900000 63 6 0 -3.502305 -9.667668 1.900000 64 6 0 -1.395894 -10.859254 1.900000 65 1 0 -3.368349 -7.554133 1.900000 66 1 0 -0.863597 -11.799238 1.900000 67 6 0 1.495064 -8.400572 1.900000 68 6 0 2.928976 -10.841150 1.900000 69 6 0 2.912989 -8.423908 1.900000 70 6 0 0.795670 -9.630612 1.900000 71 6 0 1.547473 -10.832710 1.900000 72 6 0 3.631933 -9.602465 1.900000 73 1 0 3.459460 -7.492070 1.900000 74 1 0 1.032544 -11.782372 1.900000 75 8 0 -3.538294 -12.020461 1.900000 76 8 0 -4.857691 -9.790865 1.900000 77 6 0 -5.649911 -8.605599 1.900000 78 1 0 -5.417007 -8.001206 1.011188 79 1 0 -5.417007 -8.001206 2.788812 80 6 0 -7.107676 -9.032414 1.900000 81 1 0 -7.332876 -9.632115 2.787287 82 1 0 -7.332876 -9.632115 1.012713 83 1 0 -7.758336 -8.151149 1.900000 84 6 0 -2.883802 -13.286732 1.900000 85 1 0 -2.241966 -13.374467 2.788860 86 1 0 -2.241966 -13.374467 1.011140 87 6 0 -3.961058 -14.357479 1.900000 88 1 0 -3.503007 -15.352562 1.900000 89 1 0 -4.595011 -14.265475 1.012743 90 1 0 -4.595011 -14.265475 2.787257 91 8 0 4.988693 -9.701329 1.900000 92 8 0 3.710670 -11.954451 1.900000 93 6 0 5.759747 -8.501302 1.900000 94 1 0 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--------------------------------------------------------------------- TpmP2Tp dimer 3.8 long axis 0.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245604 -1.900000 -2.140381 2 6 0 -1.468740 -1.900000 -2.835913 3 6 0 -1.463959 -1.900000 -4.238706 4 6 0 -0.252204 -1.900000 -4.941665 5 6 0 0.963196 -1.900000 -4.252764 6 6 0 0.967301 -1.900000 -2.840662 7 6 0 2.197273 -1.900000 -2.120620 8 1 0 -6.113055 -1.900000 -2.457635 9 6 0 -6.153539 -1.900000 -1.375914 10 6 0 -6.161913 -1.900000 1.382692 11 6 0 -7.396018 -1.900000 -0.713356 12 6 0 -4.930335 -1.900000 -0.708299 13 6 0 -4.934505 -1.900000 0.722555 14 6 0 -7.400342 -1.900000 0.712430 15 1 0 -6.128644 -1.900000 2.464721 16 6 0 -8.659119 -1.900000 -1.446231 17 6 0 -11.107986 -1.900000 -2.865938 18 6 0 -8.690692 -1.900000 -2.863997 19 6 0 -9.885074 -1.900000 -0.739702 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11.357986 1.900000 2.865938 223 6 0 8.940692 1.900000 2.863997 224 6 0 10.135074 1.900000 0.739702 225 6 0 11.341520 1.900000 1.484508 226 6 0 10.123406 1.900000 3.576081 227 1 0 8.012045 1.900000 3.415872 228 1 0 12.288174 1.900000 0.964070 229 8 0 12.499702 1.900000 -3.608074 230 8 0 10.262477 1.900000 -4.914495 231 6 0 9.072629 1.900000 -5.699815 232 1 0 8.469599 2.788812 -5.463404 233 1 0 8.469599 1.011188 -5.463404 234 6 0 9.490967 1.900000 -7.160036 235 1 0 10.089349 1.012713 -7.388716 236 1 0 10.089349 2.787287 -7.388716 237 1 0 8.605936 1.900000 -7.805564 238 6 0 13.769754 1.900000 -2.960950 239 1 0 13.861217 1.011140 -2.319635 240 1 0 13.861217 2.788860 -2.319635 241 6 0 14.834224 1.900000 -4.044410 242 1 0 15.831951 1.900000 -3.592147 243 1 0 14.738538 2.787257 -4.677817 244 1 0 14.738538 1.012743 -4.677817 245 8 0 10.230151 1.900000 4.932243 246 8 0 12.475809 1.900000 3.641150 247 6 0 9.034624 1.900000 5.710256 248 1 0 8.433389 1.011216 5.469795 249 1 0 8.433389 2.788784 5.469795 250 6 0 13.750683 1.900000 3.003822 251 1 0 13.847364 2.788905 2.363316 252 1 0 13.847364 1.011095 2.363316 253 6 0 14.806504 1.900000 4.095801 254 1 0 15.807852 1.900000 3.651607 255 1 0 14.705581 1.012764 4.728395 256 1 0 14.705581 2.787236 4.728395 257 6 0 9.443185 1.900000 7.173110 258 1 0 10.039889 1.012638 7.405960 259 1 0 8.553522 1.900000 7.812119 260 1 0 10.039889 2.787362 7.405960 261 8 0 -9.230149 1.900000 -4.932243 262 8 0 -11.475807 1.900000 -3.641150 263 8 0 -9.262474 1.900000 4.914495 264 8 0 -11.499699 1.900000 3.608075 265 6 0 -12.769751 1.900000 2.960950 266 1 0 -12.861214 1.011140 2.319635 267 1 0 -12.861214 2.788860 2.319635 268 6 0 -8.072626 1.900000 5.699815 269 1 0 -7.469596 1.011188 5.463404 270 1 0 -7.469596 2.788812 5.463404 271 6 0 -13.834221 1.900000 4.044410 272 1 0 -13.738535 1.012743 4.677817 273 1 0 -14.831948 1.900000 3.592147 274 1 0 -13.738535 2.787257 4.677817 275 6 0 -8.490964 1.900000 7.160036 276 1 0 -7.605934 1.900000 7.805564 277 1 0 -9.089347 1.012713 7.388716 278 1 0 -9.089347 2.787287 7.388716 279 6 0 -12.750680 1.900000 -3.003822 280 1 0 -12.847361 2.788905 -2.363316 281 1 0 -12.847361 1.011095 -2.363316 282 6 0 -13.806501 1.900000 -4.095801 283 1 0 -13.705578 2.787236 -4.728395 284 1 0 -14.807849 1.900000 -3.651607 285 1 0 -13.705578 1.012764 -4.728395 286 6 0 -8.034622 1.900000 -5.710256 287 1 0 -7.433386 1.011216 -5.469795 288 1 0 -7.433386 2.788784 -5.469795 289 6 0 -8.443183 1.900000 -7.173110 290 1 0 -7.553520 1.900000 -7.812119 291 1 0 -9.039886 2.787362 -7.405960 292 1 0 -9.039886 1.012638 -7.405960 293 8 0 0.382613 1.900000 -6.301507 294 8 0 0.617389 1.900000 6.301507 295 6 0 -0.569671 1.900000 7.093780 296 1 0 -1.173592 1.011258 6.860877 297 1 0 -1.173592 2.788742 6.860877 298 6 0 -0.144742 1.900000 8.551979 299 1 0 0.454186 1.012436 8.778670 300 1 0 -1.026781 1.900000 9.201459 301 1 0 0.454186 2.787564 8.778670 302 6 0 1.569674 1.900000 -7.093780 303 1 0 2.173595 2.788742 -6.860877 304 1 0 2.173595 1.011258 -6.860877 305 6 0 1.144745 1.900000 -8.551979 306 1 0 2.026783 1.900000 -9.201459 307 1 0 0.545817 2.787564 -8.778670 308 1 0 0.545817 1.012436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.8 long axis 1.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745603 -1.900000 -2.140381 2 6 0 -1.968739 -1.900000 -2.835913 3 6 0 -1.963958 -1.900000 -4.238706 4 6 0 -0.752203 -1.900000 -4.941665 5 6 0 0.463197 -1.900000 -4.252764 6 6 0 0.467301 -1.900000 -2.840662 7 6 0 1.697273 -1.900000 -2.120620 8 1 0 -6.613054 -1.900000 -2.457635 9 6 0 -6.653539 -1.900000 -1.375914 10 6 0 -6.661912 -1.900000 1.382692 11 6 0 -7.896017 -1.900000 -0.713356 12 6 0 -5.430335 -1.900000 -0.708299 13 6 0 -5.434505 -1.900000 0.722555 14 6 0 -7.900342 -1.900000 0.712430 15 1 0 -6.628644 -1.900000 2.464721 16 6 0 -9.159118 -1.900000 -1.446231 17 6 0 -11.607986 -1.900000 -2.865938 18 6 0 -9.190692 -1.900000 -2.863997 19 6 0 -10.385074 -1.900000 -0.739702 20 6 0 -11.591520 -1.900000 -1.484508 21 6 0 -10.373406 -1.900000 -3.576081 22 1 0 -8.262044 -1.900000 -3.415872 23 1 0 -12.538173 -1.900000 -0.964070 24 6 0 -10.389636 -1.900000 0.722172 25 6 0 -10.397157 -1.900000 3.558416 26 6 0 -11.600961 -1.900000 1.458963 27 6 0 -9.168372 -1.900000 1.436867 28 6 0 -9.209628 -1.900000 2.854438 29 6 0 -11.626859 -1.900000 2.840232 30 1 0 -12.544022 -1.900000 0.932137 31 1 0 -8.284436 -1.900000 3.412182 32 6 0 -4.217139 -1.900000 -1.449183 33 6 0 -3.194360 -1.900000 -2.107839 34 6 0 -4.224158 -1.900000 1.467957 35 6 0 -3.197275 -1.900000 2.120620 36 6 0 -1.967303 -1.900000 2.840662 37 6 0 0.463956 -1.900000 4.238706 38 6 0 -1.963199 -1.900000 4.252764 39 6 0 -0.754399 -1.900000 2.140381 40 6 0 0.468737 -1.900000 2.835913 41 6 0 -0.747799 -1.900000 4.941665 42 1 0 -2.910228 -1.900000 4.777153 43 1 0 -0.757842 -1.900000 1.058210 44 1 0 1.393668 -1.900000 4.796620 45 1 0 -0.742160 -1.900000 -1.058210 46 1 0 -2.893670 -1.900000 -4.796620 47 1 0 1.410226 -1.900000 -4.777153 48 6 0 2.724156 -1.900000 -1.467957 49 6 0 1.694358 -1.900000 2.107839 50 6 0 2.717137 -1.900000 1.449183 51 6 0 3.934503 -1.900000 -0.722555 52 6 0 6.396015 -1.900000 0.713356 53 6 0 3.930333 -1.900000 0.708299 54 6 0 5.161910 -1.900000 -1.382692 55 6 0 6.400340 -1.900000 -0.712430 56 6 0 5.153537 -1.900000 1.375914 57 1 0 5.128642 -1.900000 -2.464721 58 1 0 5.113052 -1.900000 2.457635 59 6 0 7.668370 -1.900000 -1.436867 60 6 0 10.126857 -1.900000 -2.840232 61 6 0 8.889634 -1.900000 -0.722172 62 6 0 7.709626 -1.900000 -2.854438 63 6 0 8.897155 -1.900000 -3.558416 64 6 0 10.100959 -1.900000 -1.458963 65 1 0 6.784434 -1.900000 -3.412182 66 1 0 11.044020 -1.900000 -0.932137 67 6 0 7.659116 -1.900000 1.446231 68 6 0 10.107984 -1.900000 2.865938 69 6 0 7.690690 -1.900000 2.863997 70 6 0 8.885072 -1.900000 0.739702 71 6 0 10.091518 -1.900000 1.484508 72 6 0 8.873404 -1.900000 3.576081 73 1 0 6.762043 -1.900000 3.415872 74 1 0 11.038171 -1.900000 0.964070 75 8 0 11.249700 -1.900000 -3.608075 76 8 0 9.012475 -1.900000 -4.914495 77 6 0 7.822627 -1.900000 -5.699815 78 1 0 7.219597 -1.011188 -5.463404 79 1 0 7.219597 -2.788812 -5.463404 80 6 0 8.240964 -1.900000 -7.160036 81 1 0 8.839347 -2.787287 -7.388716 82 1 0 8.839347 -1.012713 -7.388716 83 1 0 7.355934 -1.900000 -7.805564 84 6 0 12.519752 -1.900000 -2.960950 85 1 0 12.611215 -2.788860 -2.319635 86 1 0 12.611215 -1.011140 -2.319635 87 6 0 13.584222 -1.900000 -4.044410 88 1 0 14.581949 -1.900000 -3.592147 89 1 0 13.488536 -1.012743 -4.677817 90 1 0 13.488536 -2.787257 -4.677817 91 8 0 8.980149 -1.900000 4.932243 92 8 0 11.225807 -1.900000 3.641150 93 6 0 7.784622 -1.900000 5.710256 94 1 0 7.183386 -2.788784 5.469795 95 1 0 7.183386 -1.011216 5.469795 96 6 0 12.500680 -1.900000 3.003822 97 1 0 12.597361 -1.011095 2.363316 98 1 0 12.597361 -2.788905 2.363316 99 6 0 13.556501 -1.900000 4.095801 100 1 0 14.557850 -1.900000 3.651607 101 1 0 13.455578 -2.787236 4.728395 102 1 0 13.455578 -1.012764 4.728395 103 6 0 8.193183 -1.900000 7.173110 104 1 0 8.789887 -2.787362 7.405960 105 1 0 7.303520 -1.900000 7.812119 106 1 0 8.789887 -1.012638 7.405960 107 8 0 -10.480151 -1.900000 -4.932243 108 8 0 -12.725809 -1.900000 -3.641150 109 8 0 -10.512477 -1.900000 4.914495 110 8 0 -12.749702 -1.900000 3.608074 111 6 0 -14.019754 -1.900000 2.960950 112 1 0 -14.111217 -2.788860 2.319635 113 1 0 -14.111217 -1.011140 2.319635 114 6 0 -9.322628 -1.900000 5.699815 115 1 0 -8.719599 -2.788812 5.463404 116 1 0 -8.719599 -1.011188 5.463404 117 6 0 -15.084224 -1.900000 4.044410 118 1 0 -14.988538 -2.787257 4.677817 119 1 0 -16.081951 -1.900000 3.592147 120 1 0 -14.988538 -1.012743 4.677817 121 6 0 -9.740966 -1.900000 7.160036 122 1 0 -8.855936 -1.900000 7.805564 123 1 0 -10.339349 -2.787287 7.388716 124 1 0 -10.339349 -1.012713 7.388716 125 6 0 -14.000682 -1.900000 -3.003822 126 1 0 -14.097363 -1.011095 -2.363316 127 1 0 -14.097363 -2.788905 -2.363316 128 6 0 -15.056503 -1.900000 -4.095801 129 1 0 -14.955580 -1.012764 -4.728395 130 1 0 -16.057852 -1.900000 -3.651607 131 1 0 -14.955580 -2.787236 -4.728395 132 6 0 -9.284624 -1.900000 -5.710256 133 1 0 -8.683388 -2.788784 -5.469795 134 1 0 -8.683388 -1.011216 -5.469795 135 6 0 -9.693185 -1.900000 -7.173110 136 1 0 -8.803522 -1.900000 -7.812119 137 1 0 -10.289889 -1.012638 -7.405960 138 1 0 -10.289889 -2.787362 -7.405960 139 8 0 -0.867389 -1.900000 -6.301507 140 8 0 -0.632613 -1.900000 6.301507 141 6 0 -1.819673 -1.900000 7.093780 142 1 0 -2.423594 -2.788742 6.860877 143 1 0 -2.423594 -1.011258 6.860877 144 6 0 -1.394745 -1.900000 8.551979 145 1 0 -0.795817 -2.787564 8.778670 146 1 0 -2.276783 -1.900000 9.201459 147 1 0 -0.795817 -1.012436 8.778670 148 6 0 0.319671 -1.900000 -7.093780 149 1 0 0.923592 -1.011258 -6.860877 150 1 0 0.923592 -2.788742 -6.860877 151 6 0 -0.105257 -1.900000 -8.551979 152 1 0 0.776781 -1.900000 -9.201459 153 1 0 -0.704185 -1.012436 -8.778670 154 1 0 -0.704185 -2.787564 -8.778670 155 6 0 0.754399 1.900000 -2.140381 156 6 0 -0.468737 1.900000 -2.835913 157 6 0 -0.463956 1.900000 -4.238706 158 6 0 0.747799 1.900000 -4.941665 159 6 0 1.963199 1.900000 -4.252764 160 6 0 1.967303 1.900000 -2.840662 161 6 0 3.197275 1.900000 -2.120620 162 1 0 -5.113052 1.900000 -2.457635 163 6 0 -5.153537 1.900000 -1.375914 164 6 0 -5.161910 1.900000 1.382692 165 6 0 -6.396015 1.900000 -0.713356 166 6 0 -3.930333 1.900000 -0.708299 167 6 0 -3.934503 1.900000 0.722555 168 6 0 -6.400340 1.900000 0.712430 169 1 0 -5.128642 1.900000 2.464721 170 6 0 -7.659116 1.900000 -1.446231 171 6 0 -10.107984 1.900000 -2.865938 172 6 0 -7.690690 1.900000 -2.863997 173 6 0 -8.885072 1.900000 -0.739702 174 6 0 -10.091518 1.900000 -1.484508 175 6 0 -8.873404 1.900000 -3.576081 176 1 0 -6.762043 1.900000 -3.415872 177 1 0 -11.038171 1.900000 -0.964070 178 6 0 -8.889634 1.900000 0.722172 179 6 0 -8.897155 1.900000 3.558416 180 6 0 -10.100959 1.900000 1.458963 181 6 0 -7.668370 1.900000 1.436867 182 6 0 -7.709626 1.900000 2.854438 183 6 0 -10.126857 1.900000 2.840232 184 1 0 -11.044020 1.900000 0.932137 185 1 0 -6.784434 1.900000 3.412182 186 6 0 -2.717137 1.900000 -1.449183 187 6 0 -1.694358 1.900000 -2.107839 188 6 0 -2.724156 1.900000 1.467957 189 6 0 -1.697273 1.900000 2.120620 190 6 0 -0.467301 1.900000 2.840662 191 6 0 1.963958 1.900000 4.238706 192 6 0 -0.463197 1.900000 4.252764 193 6 0 0.745603 1.900000 2.140381 194 6 0 1.968739 1.900000 2.835913 195 6 0 0.752203 1.900000 4.941665 196 1 0 -1.410226 1.900000 4.777153 197 1 0 0.742160 1.900000 1.058210 198 1 0 2.893670 1.900000 4.796620 199 1 0 0.757842 1.900000 -1.058210 200 1 0 -1.393668 1.900000 -4.796620 201 1 0 2.910228 1.900000 -4.777153 202 6 0 4.224158 1.900000 -1.467957 203 6 0 3.194360 1.900000 2.107839 204 6 0 4.217139 1.900000 1.449183 205 6 0 5.434505 1.900000 -0.722555 206 6 0 7.896017 1.900000 0.713356 207 6 0 5.430335 1.900000 0.708299 208 6 0 6.661912 1.900000 -1.382692 209 6 0 7.900342 1.900000 -0.712430 210 6 0 6.653539 1.900000 1.375914 211 1 0 6.628644 1.900000 -2.464721 212 1 0 6.613054 1.900000 2.457635 213 6 0 9.168372 1.900000 -1.436867 214 6 0 11.626859 1.900000 -2.840232 215 6 0 10.389636 1.900000 -0.722172 216 6 0 9.209628 1.900000 -2.854438 217 6 0 10.397157 1.900000 -3.558416 218 6 0 11.600961 1.900000 -1.458963 219 1 0 8.284436 1.900000 -3.412182 220 1 0 12.544022 1.900000 -0.932137 221 6 0 9.159118 1.900000 1.446231 222 6 0 11.607986 1.900000 2.865938 223 6 0 9.190692 1.900000 2.863997 224 6 0 10.385074 1.900000 0.739702 225 6 0 11.591520 1.900000 1.484508 226 6 0 10.373406 1.900000 3.576081 227 1 0 8.262044 1.900000 3.415872 228 1 0 12.538173 1.900000 0.964070 229 8 0 12.749702 1.900000 -3.608074 230 8 0 10.512477 1.900000 -4.914495 231 6 0 9.322628 1.900000 -5.699815 232 1 0 8.719599 2.788812 -5.463404 233 1 0 8.719599 1.011188 -5.463404 234 6 0 9.740966 1.900000 -7.160036 235 1 0 10.339349 1.012713 -7.388716 236 1 0 10.339349 2.787287 -7.388716 237 1 0 8.855936 1.900000 -7.805564 238 6 0 14.019754 1.900000 -2.960950 239 1 0 14.111217 1.011140 -2.319635 240 1 0 14.111217 2.788860 -2.319635 241 6 0 15.084224 1.900000 -4.044410 242 1 0 16.081951 1.900000 -3.592147 243 1 0 14.988538 2.787257 -4.677817 244 1 0 14.988538 1.012743 -4.677817 245 8 0 10.480151 1.900000 4.932243 246 8 0 12.725809 1.900000 3.641150 247 6 0 9.284624 1.900000 5.710256 248 1 0 8.683388 1.011216 5.469795 249 1 0 8.683388 2.788784 5.469795 250 6 0 14.000682 1.900000 3.003822 251 1 0 14.097363 2.788905 2.363316 252 1 0 14.097363 1.011095 2.363316 253 6 0 15.056503 1.900000 4.095801 254 1 0 16.057852 1.900000 3.651607 255 1 0 14.955580 1.012764 4.728395 256 1 0 14.955580 2.787236 4.728395 257 6 0 9.693185 1.900000 7.173110 258 1 0 10.289889 1.012638 7.405960 259 1 0 8.803522 1.900000 7.812119 260 1 0 10.289889 2.787362 7.405960 261 8 0 -8.980149 1.900000 -4.932243 262 8 0 -11.225807 1.900000 -3.641150 263 8 0 -9.012475 1.900000 4.914495 264 8 0 -11.249700 1.900000 3.608075 265 6 0 -12.519752 1.900000 2.960950 266 1 0 -12.611215 1.011140 2.319635 267 1 0 -12.611215 2.788860 2.319635 268 6 0 -7.822627 1.900000 5.699815 269 1 0 -7.219597 1.011188 5.463404 270 1 0 -7.219597 2.788812 5.463404 271 6 0 -13.584222 1.900000 4.044410 272 1 0 -13.488536 1.012743 4.677817 273 1 0 -14.581949 1.900000 3.592147 274 1 0 -13.488536 2.787257 4.677817 275 6 0 -8.240964 1.900000 7.160036 276 1 0 -7.355934 1.900000 7.805564 277 1 0 -8.839347 1.012713 7.388716 278 1 0 -8.839347 2.787287 7.388716 279 6 0 -12.500680 1.900000 -3.003822 280 1 0 -12.597361 2.788905 -2.363316 281 1 0 -12.597361 1.011095 -2.363316 282 6 0 -13.556501 1.900000 -4.095801 283 1 0 -13.455578 2.787236 -4.728395 284 1 0 -14.557850 1.900000 -3.651607 285 1 0 -13.455578 1.012764 -4.728395 286 6 0 -7.784622 1.900000 -5.710256 287 1 0 -7.183386 1.011216 -5.469795 288 1 0 -7.183386 2.788784 -5.469795 289 6 0 -8.193183 1.900000 -7.173110 290 1 0 -7.303520 1.900000 -7.812119 291 1 0 -8.789887 2.787362 -7.405960 292 1 0 -8.789887 1.012638 -7.405960 293 8 0 0.632613 1.900000 -6.301507 294 8 0 0.867389 1.900000 6.301507 295 6 0 -0.319671 1.900000 7.093780 296 1 0 -0.923592 1.011258 6.860877 297 1 0 -0.923592 2.788742 6.860877 298 6 0 0.105257 1.900000 8.551979 299 1 0 0.704185 1.012436 8.778670 300 1 0 -0.776781 1.900000 9.201459 301 1 0 0.704185 2.787564 8.778670 302 6 0 1.819673 1.900000 -7.093780 303 1 0 2.423594 2.788742 -6.860877 304 1 0 2.423594 1.011258 -6.860877 305 6 0 1.394745 1.900000 -8.551979 306 1 0 2.276783 1.900000 -9.201459 307 1 0 0.795817 2.787564 -8.778670 308 1 0 0.795817 1.012436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.8 long axis 2.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995601 -1.900001 -2.140381 2 6 0 -2.218737 -1.900001 -2.835913 3 6 0 -2.213956 -1.900001 -4.238706 4 6 0 -1.002201 -1.900001 -4.941665 5 6 0 0.213199 -1.900001 -4.252764 6 6 0 0.217304 -1.900001 -2.840662 7 6 0 1.447275 -1.900001 -2.120620 8 1 0 -6.863052 -1.900001 -2.457635 9 6 0 -6.903537 -1.900001 -1.375914 10 6 0 -6.911910 -1.900001 1.382692 11 6 0 -8.146015 -1.900001 -0.713356 12 6 0 -5.680332 -1.900001 -0.708299 13 6 0 -5.684503 -1.900001 0.722555 14 6 0 -8.150340 -1.900001 0.712430 15 1 0 -6.878642 -1.900001 2.464721 16 6 0 -9.409116 -1.900001 -1.446231 17 6 0 -11.857983 -1.900001 -2.865938 18 6 0 -9.440690 -1.900001 -2.863997 19 6 0 -10.635071 -1.900001 -0.739702 20 6 0 -11.841517 -1.900001 -1.484508 21 6 0 -10.623404 -1.900001 -3.576081 22 1 0 -8.512042 -1.900001 -3.415872 23 1 0 -12.788171 -1.900001 -0.964070 24 6 0 -10.639634 -1.900001 0.722172 25 6 0 -10.647155 -1.900001 3.558416 26 6 0 -11.850959 -1.900001 1.458963 27 6 0 -9.418370 -1.900001 1.436867 28 6 0 -9.459626 -1.900001 2.854438 29 6 0 -11.876857 -1.900001 2.840232 30 1 0 -12.794020 -1.900001 0.932137 31 1 0 -8.534434 -1.900001 3.412182 32 6 0 -4.467137 -1.900001 -1.449183 33 6 0 -3.444358 -1.900001 -2.107839 34 6 0 -4.474156 -1.900001 1.467957 35 6 0 -3.447273 -1.900001 2.120620 36 6 0 -2.217301 -1.900001 2.840662 37 6 0 0.213959 -1.900001 4.238706 38 6 0 -2.213197 -1.900001 4.252764 39 6 0 -1.004397 -1.900001 2.140381 40 6 0 0.218739 -1.900001 2.835913 41 6 0 -0.997796 -1.900001 4.941665 42 1 0 -3.160225 -1.900001 4.777153 43 1 0 -1.007840 -1.900001 1.058210 44 1 0 1.143670 -1.900001 4.796620 45 1 0 -0.992157 -1.900001 -1.058210 46 1 0 -3.143668 -1.900001 -4.796620 47 1 0 1.160228 -1.900001 -4.777153 48 6 0 2.474159 -1.900001 -1.467957 49 6 0 1.444360 -1.900001 2.107839 50 6 0 2.467140 -1.900001 1.449183 51 6 0 3.684505 -1.900001 -0.722555 52 6 0 6.146018 -1.900001 0.713356 53 6 0 3.680335 -1.900001 0.708299 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1.900001 2.120620 190 6 0 -0.217304 1.900001 2.840662 191 6 0 2.213956 1.900001 4.238706 192 6 0 -0.213199 1.900001 4.252764 193 6 0 0.995601 1.900001 2.140381 194 6 0 2.218737 1.900001 2.835913 195 6 0 1.002201 1.900001 4.941665 196 1 0 -1.160228 1.900001 4.777153 197 1 0 0.992157 1.900001 1.058210 198 1 0 3.143668 1.900001 4.796620 199 1 0 1.007840 1.900001 -1.058210 200 1 0 -1.143670 1.900001 -4.796620 201 1 0 3.160225 1.900001 -4.777153 202 6 0 4.474156 1.900001 -1.467957 203 6 0 3.444358 1.900001 2.107839 204 6 0 4.467137 1.900001 1.449183 205 6 0 5.684503 1.900001 -0.722555 206 6 0 8.146015 1.900001 0.713356 207 6 0 5.680332 1.900001 0.708299 208 6 0 6.911910 1.900001 -1.382692 209 6 0 8.150340 1.900001 -0.712430 210 6 0 6.903537 1.900001 1.375914 211 1 0 6.878642 1.900001 -2.464721 212 1 0 6.863052 1.900001 2.457635 213 6 0 9.418370 1.900001 -1.436867 214 6 0 11.876857 1.900001 -2.840232 215 6 0 10.639634 1.900001 -0.722172 216 6 0 9.459626 1.900001 -2.854438 217 6 0 10.647155 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245 8 0 10.730149 1.900001 4.932243 246 8 0 12.975807 1.900001 3.641150 247 6 0 9.534622 1.900001 5.710256 248 1 0 8.933386 1.011217 5.469795 249 1 0 8.933386 2.788785 5.469795 250 6 0 14.250680 1.900001 3.003822 251 1 0 14.347361 2.788906 2.363316 252 1 0 14.347361 1.011096 2.363316 253 6 0 15.306501 1.900001 4.095801 254 1 0 16.307849 1.900001 3.651607 255 1 0 15.205578 1.012765 4.728395 256 1 0 15.205578 2.787237 4.728395 257 6 0 9.943183 1.900001 7.173110 258 1 0 10.539886 1.012639 7.405960 259 1 0 9.053520 1.900001 7.812119 260 1 0 10.539886 2.787363 7.405960 261 8 0 -8.730151 1.900001 -4.932243 262 8 0 -10.975809 1.900001 -3.641150 263 8 0 -8.762477 1.900001 4.914495 264 8 0 -10.999702 1.900001 3.608075 265 6 0 -12.269754 1.900001 2.960950 266 1 0 -12.361217 1.011141 2.319635 267 1 0 -12.361217 2.788861 2.319635 268 6 0 -7.572629 1.900001 5.699815 269 1 0 -6.969599 1.011189 5.463404 270 1 0 -6.969599 2.788813 5.463404 271 6 0 -13.334224 1.900001 4.044410 272 1 0 -13.238538 1.012744 4.677817 273 1 0 -14.331951 1.900001 3.592147 274 1 0 -13.238538 2.787258 4.677817 275 6 0 -7.990967 1.900001 7.160036 276 1 0 -7.105936 1.900001 7.805564 277 1 0 -8.589349 1.012714 7.388716 278 1 0 -8.589349 2.787288 7.388716 279 6 0 -12.250683 1.900001 -3.003822 280 1 0 -12.347364 2.788906 -2.363316 281 1 0 -12.347364 1.011096 -2.363316 282 6 0 -13.306504 1.900001 -4.095801 283 1 0 -13.205581 2.787237 -4.728395 284 1 0 -14.307852 1.900001 -3.651607 285 1 0 -13.205581 1.012765 -4.728395 286 6 0 -7.534624 1.900001 -5.710256 287 1 0 -6.933388 1.011217 -5.469795 288 1 0 -6.933388 2.788785 -5.469795 289 6 0 -7.943185 1.900001 -7.173110 290 1 0 -7.053522 1.900001 -7.812119 291 1 0 -8.539889 2.787363 -7.405960 292 1 0 -8.539889 1.012639 -7.405960 293 8 0 0.882611 1.900001 -6.301507 294 8 0 1.117387 1.900001 6.301507 295 6 0 -0.069674 1.900001 7.093780 296 1 0 -0.673595 1.011259 6.860877 297 1 0 -0.673595 2.788743 6.860877 298 6 0 0.355255 1.900001 8.551979 299 1 0 0.954183 1.012437 8.778670 300 1 0 -0.526783 1.900001 9.201459 301 1 0 0.954183 2.787565 8.778670 302 6 0 2.069671 1.900001 -7.093780 303 1 0 2.673592 2.788743 -6.860877 304 1 0 2.673592 1.011259 -6.860877 305 6 0 1.644743 1.900001 -8.551979 306 1 0 2.526781 1.900001 -9.201459 307 1 0 1.045815 2.787565 -8.778670 308 1 0 1.045815 1.012437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.8 long axis 2.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245602 -1.900000 -2.140381 2 6 0 -2.468738 -1.900000 -2.835913 3 6 0 -2.463957 -1.900000 -4.238706 4 6 0 -1.252202 -1.900000 -4.941665 5 6 0 -0.036802 -1.900000 -4.252764 6 6 0 -0.032698 -1.900000 -2.840662 7 6 0 1.197274 -1.900000 -2.120620 8 1 0 -7.113053 -1.900000 -2.457635 9 6 0 -7.153538 -1.900000 -1.375914 10 6 0 -7.161911 -1.900000 1.382692 11 6 0 -8.396016 -1.900000 -0.713356 12 6 0 -5.930334 -1.900000 -0.708299 13 6 0 -5.934504 -1.900000 0.722555 14 6 0 -8.400341 -1.900000 0.712430 15 1 0 -7.128643 -1.900000 2.464721 16 6 0 -9.659117 -1.900000 -1.446231 17 6 0 -12.107985 -1.900000 -2.865938 18 6 0 -9.690691 -1.900000 -2.863997 19 6 0 -10.885073 -1.900000 -0.739702 20 6 0 -12.091518 -1.900000 -1.484508 21 6 0 -10.873405 -1.900000 -3.576081 22 1 0 -8.762043 -1.900000 -3.415872 23 1 0 -13.038172 -1.900000 -0.964070 24 6 0 -10.889635 -1.900000 0.722172 25 6 0 -10.897156 -1.900000 3.558416 26 6 0 -12.100960 -1.900000 1.458963 27 6 0 -9.668371 -1.900000 1.436867 28 6 0 -9.709627 -1.900000 2.854438 29 6 0 -12.126858 -1.900000 2.840232 30 1 0 -13.044021 -1.900000 0.932137 31 1 0 -8.784435 -1.900000 3.412182 32 6 0 -4.717138 -1.900000 -1.449183 33 6 0 -3.694359 -1.900000 -2.107839 34 6 0 -4.724157 -1.900000 1.467957 35 6 0 -3.697274 -1.900000 2.120620 36 6 0 -2.467302 -1.900000 2.840662 37 6 0 -0.036042 -1.900000 4.238706 38 6 0 -2.463198 -1.900000 4.252764 39 6 0 -1.254398 -1.900000 2.140381 40 6 0 -0.031262 -1.900000 2.835913 41 6 0 -1.247797 -1.900000 4.941665 42 1 0 -3.410227 -1.900000 4.777153 43 1 0 -1.257841 -1.900000 1.058210 44 1 0 0.893669 -1.900000 4.796620 45 1 0 -1.242159 -1.900000 -1.058210 46 1 0 -3.393669 -1.900000 -4.796620 47 1 0 0.910227 -1.900000 -4.777153 48 6 0 2.224157 -1.900000 -1.467957 49 6 0 1.194359 -1.900000 2.107839 50 6 0 2.217138 -1.900000 1.449183 51 6 0 3.434504 -1.900000 -0.722555 52 6 0 5.896016 -1.900000 0.713356 53 6 0 3.430334 -1.900000 0.708299 54 6 0 4.661911 -1.900000 -1.382692 55 6 0 5.900341 -1.900000 -0.712430 56 6 0 4.653538 -1.900000 1.375914 57 1 0 4.628643 -1.900000 -2.464721 58 1 0 4.613053 -1.900000 2.457635 59 6 0 7.168371 -1.900000 -1.436867 60 6 0 9.626858 -1.900000 -2.840232 61 6 0 8.389635 -1.900000 -0.722172 62 6 0 7.209627 -1.900000 -2.854438 63 6 0 8.397156 -1.900000 -3.558416 64 6 0 9.600960 -1.900000 -1.458963 65 1 0 6.284435 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-7.072626 1.899999 5.699815 269 1 0 -6.469596 1.011187 5.463404 270 1 0 -6.469596 2.788811 5.463404 271 6 0 -12.834221 1.899999 4.044410 272 1 0 -12.738535 1.012742 4.677817 273 1 0 -13.831948 1.899999 3.592147 274 1 0 -12.738535 2.787256 4.677817 275 6 0 -7.490964 1.899999 7.160036 276 1 0 -6.605934 1.899999 7.805564 277 1 0 -8.089347 1.012712 7.388716 278 1 0 -8.089347 2.787286 7.388716 279 6 0 -11.750680 1.899999 -3.003822 280 1 0 -11.847361 2.788904 -2.363316 281 1 0 -11.847361 1.011094 -2.363316 282 6 0 -12.806501 1.899999 -4.095801 283 1 0 -12.705578 2.787235 -4.728395 284 1 0 -13.807849 1.899999 -3.651607 285 1 0 -12.705578 1.012763 -4.728395 286 6 0 -7.034622 1.899999 -5.710256 287 1 0 -6.433386 1.011215 -5.469795 288 1 0 -6.433386 2.788783 -5.469795 289 6 0 -7.443183 1.899999 -7.173110 290 1 0 -6.553520 1.899999 -7.812119 291 1 0 -8.039886 2.787361 -7.405960 292 1 0 -8.039886 1.012637 -7.405960 293 8 0 1.382613 1.899999 -6.301507 294 8 0 1.617389 1.899999 6.301507 295 6 0 0.430329 1.899999 7.093780 296 1 0 -0.173592 1.011257 6.860877 297 1 0 -0.173592 2.788741 6.860877 298 6 0 0.855258 1.899999 8.551979 299 1 0 1.454186 1.012435 8.778670 300 1 0 -0.026781 1.899999 9.201459 301 1 0 1.454186 2.787563 8.778670 302 6 0 2.569674 1.899999 -7.093780 303 1 0 3.173595 2.788741 -6.860877 304 1 0 3.173595 1.011257 -6.860877 305 6 0 2.144745 1.899999 -8.551979 306 1 0 3.026783 1.899999 -9.201459 307 1 0 1.545817 2.787563 -8.778670 308 1 0 1.545817 1.012435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.8 long axis 3.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745603 -1.900000 -2.140381 2 6 0 -2.968738 -1.900000 -2.835913 3 6 0 -2.963958 -1.900000 -4.238706 4 6 0 -1.752203 -1.900000 -4.941665 5 6 0 -0.536802 -1.900000 -4.252764 6 6 0 -0.532698 -1.900000 -2.840662 7 6 0 0.697274 -1.900000 -2.120620 8 1 0 -7.613053 -1.900000 -2.457635 9 6 0 -7.653538 -1.900000 -1.375914 10 6 0 -7.661911 -1.900000 1.382692 11 6 0 -8.896017 -1.900000 -0.713356 12 6 0 -6.430334 -1.900000 -0.708299 13 6 0 -6.434504 -1.900000 0.722555 14 6 0 -8.900341 -1.900000 0.712430 15 1 0 -7.628643 -1.900000 2.464721 16 6 0 -10.159117 -1.900000 -1.446231 17 6 0 -12.607985 -1.900000 -2.865938 18 6 0 -10.190691 -1.900000 -2.863997 19 6 0 -11.385073 -1.900000 -0.739702 20 6 0 -12.591519 -1.900000 -1.484508 21 6 0 -11.373405 -1.900000 -3.576081 22 1 0 -9.262044 -1.900000 -3.415872 23 1 0 -13.538173 -1.900000 -0.964070 24 6 0 -11.389635 -1.900000 0.722172 25 6 0 -11.397156 -1.900000 3.558416 26 6 0 -12.600961 -1.900000 1.458963 27 6 0 -10.168372 -1.900000 1.436867 28 6 0 -10.209627 -1.900000 2.854438 29 6 0 -12.626858 -1.900000 2.840232 30 1 0 -13.544022 -1.900000 0.932137 31 1 0 -9.284436 -1.900000 3.412182 32 6 0 -5.217139 -1.900000 -1.449183 33 6 0 -4.194359 -1.900000 -2.107839 34 6 0 -5.224158 -1.900000 1.467957 35 6 0 -4.197274 -1.900000 2.120620 36 6 0 -2.967303 -1.900000 2.840662 37 6 0 -0.536043 -1.900000 4.238706 38 6 0 -2.963198 -1.900000 4.252764 39 6 0 -1.754398 -1.900000 2.140381 40 6 0 -0.531262 -1.900000 2.835913 41 6 0 -1.747798 -1.900000 4.941665 42 1 0 -3.910227 -1.900000 4.777153 43 1 0 -1.757842 -1.900000 1.058210 44 1 0 0.393669 -1.900000 4.796620 45 1 0 -1.742159 -1.900000 -1.058210 46 1 0 -3.893670 -1.900000 -4.796620 47 1 0 0.410226 -1.900000 -4.777153 48 6 0 1.724157 -1.900000 -1.467957 49 6 0 0.694359 -1.900000 2.107839 50 6 0 1.717138 -1.900000 1.449183 51 6 0 2.934503 -1.900000 -0.722555 52 6 0 5.396016 -1.900000 0.713356 53 6 0 2.930333 -1.900000 0.708299 54 6 0 4.161911 -1.900000 -1.382692 55 6 0 5.400340 -1.900000 -0.712430 56 6 0 4.153538 -1.900000 1.375914 57 1 0 4.128642 -1.900000 -2.464721 58 1 0 4.113053 -1.900000 2.457635 59 6 0 6.668371 -1.900000 -1.436867 60 6 0 9.126857 -1.900000 -2.840232 61 6 0 7.889635 -1.900000 -0.722172 62 6 0 6.709627 -1.900000 -2.854438 63 6 0 7.897155 -1.900000 -3.558416 64 6 0 9.100960 -1.900000 -1.458963 65 1 0 5.784435 -1.900000 -3.412182 66 1 0 10.044021 -1.900000 -0.932137 67 6 0 6.659117 -1.900000 1.446231 68 6 0 9.107984 -1.900000 2.865938 69 6 0 6.690691 -1.900000 2.863997 70 6 0 7.885072 -1.900000 0.739702 71 6 0 9.091518 -1.900000 1.484508 72 6 0 7.873404 -1.900000 3.576081 73 1 0 5.762043 -1.900000 3.415872 74 1 0 10.038172 -1.900000 0.964070 75 8 0 10.249700 -1.900000 -3.608075 76 8 0 8.012475 -1.900000 -4.914495 77 6 0 6.822627 -1.900000 -5.699815 78 1 0 6.219597 -1.011188 -5.463404 79 1 0 6.219597 -2.788812 -5.463404 80 6 0 7.240965 -1.900000 -7.160036 81 1 0 7.839348 -2.787287 -7.388716 82 1 0 7.839348 -1.012713 -7.388716 83 1 0 6.355935 -1.900000 -7.805564 84 6 0 11.519752 -1.900000 -2.960950 85 1 0 11.611215 -2.788860 -2.319635 86 1 0 11.611215 -1.011140 -2.319635 87 6 0 12.584222 -1.900000 -4.044410 88 1 0 13.581949 -1.900000 -3.592147 89 1 0 12.488536 -1.012743 -4.677817 90 1 0 12.488536 -2.787257 -4.677817 91 8 0 7.980150 -1.900000 4.932243 92 8 0 10.225808 -1.900000 3.641150 93 6 0 6.784623 -1.900000 5.710256 94 1 0 6.183387 -2.788784 5.469795 95 1 0 6.183387 -1.011216 5.469795 96 6 0 11.500681 -1.900000 3.003822 97 1 0 11.597362 -1.011095 2.363316 98 1 0 11.597362 -2.788905 2.363316 99 6 0 12.556502 -1.900000 4.095801 100 1 0 13.557850 -1.900000 3.651607 101 1 0 12.455579 -2.787236 4.728395 102 1 0 12.455579 -1.012764 4.728395 103 6 0 7.193184 -1.900000 7.173110 104 1 0 7.789887 -2.787362 7.405960 105 1 0 6.303521 -1.900000 7.812119 106 1 0 7.789887 -1.012638 7.405960 107 8 0 -11.480150 -1.900000 -4.932243 108 8 0 -13.725808 -1.900000 -3.641150 109 8 0 -11.512476 -1.900000 4.914495 110 8 0 -13.749701 -1.900000 3.608074 111 6 0 -15.019753 -1.900000 2.960950 112 1 0 -15.111216 -2.788860 2.319635 113 1 0 -15.111216 -1.011140 2.319635 114 6 0 -10.322628 -1.900000 5.699815 115 1 0 -9.719598 -2.788812 5.463404 116 1 0 -9.719598 -1.011188 5.463404 117 6 0 -16.084223 -1.900000 4.044410 118 1 0 -15.988537 -2.787257 4.677817 119 1 0 -17.081950 -1.900000 3.592147 120 1 0 -15.988537 -1.012743 4.677817 121 6 0 -10.740966 -1.900000 7.160036 122 1 0 -9.855935 -1.900000 7.805564 123 1 0 -11.339348 -2.787287 7.388716 124 1 0 -11.339348 -1.012713 7.388716 125 6 0 -15.000682 -1.900000 -3.003822 126 1 0 -15.097363 -1.011095 -2.363316 127 1 0 -15.097363 -2.788905 -2.363316 128 6 0 -16.056503 -1.900000 -4.095801 129 1 0 -15.955580 -1.012764 -4.728395 130 1 0 -17.057851 -1.900000 -3.651607 131 1 0 -15.955580 -2.787236 -4.728395 132 6 0 -10.284623 -1.900000 -5.710256 133 1 0 -9.683387 -2.788784 -5.469795 134 1 0 -9.683387 -1.011216 -5.469795 135 6 0 -10.693184 -1.900000 -7.173110 136 1 0 -9.803521 -1.900000 -7.812119 137 1 0 -11.289888 -1.012638 -7.405960 138 1 0 -11.289888 -2.787362 -7.405960 139 8 0 -1.867388 -1.900000 -6.301507 140 8 0 -1.632612 -1.900000 6.301507 141 6 0 -2.819673 -1.900000 7.093780 142 1 0 -3.423594 -2.788742 6.860877 143 1 0 -3.423594 -1.011258 6.860877 144 6 0 -2.394744 -1.900000 8.551979 145 1 0 -1.795816 -2.787564 8.778670 146 1 0 -3.276782 -1.900000 9.201459 147 1 0 -1.795816 -1.012436 8.778670 148 6 0 -0.680328 -1.900000 -7.093780 149 1 0 -0.076407 -1.011258 -6.860877 150 1 0 -0.076407 -2.788742 -6.860877 151 6 0 -1.105257 -1.900000 -8.551979 152 1 0 -0.223218 -1.900000 -9.201459 153 1 0 -1.704184 -1.012436 -8.778670 154 1 0 -1.704184 -2.787564 -8.778670 155 6 0 1.754398 1.900000 -2.140381 156 6 0 0.531262 1.900000 -2.835913 157 6 0 0.536043 1.900000 -4.238706 158 6 0 1.747798 1.900000 -4.941665 159 6 0 2.963198 1.900000 -4.252764 160 6 0 2.967303 1.900000 -2.840662 161 6 0 4.197274 1.900000 -2.120620 162 1 0 -4.113053 1.900000 -2.457635 163 6 0 -4.153538 1.900000 -1.375914 164 6 0 -4.161911 1.900000 1.382692 165 6 0 -5.396016 1.900000 -0.713356 166 6 0 -2.930333 1.900000 -0.708299 167 6 0 -2.934503 1.900000 0.722555 168 6 0 -5.400340 1.900000 0.712430 169 1 0 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4.777153 197 1 0 1.742159 1.900000 1.058210 198 1 0 3.893670 1.900000 4.796620 199 1 0 1.757842 1.900000 -1.058210 200 1 0 -0.393669 1.900000 -4.796620 201 1 0 3.910227 1.900000 -4.777153 202 6 0 5.224158 1.900000 -1.467957 203 6 0 4.194359 1.900000 2.107839 204 6 0 5.217139 1.900000 1.449183 205 6 0 6.434504 1.900000 -0.722555 206 6 0 8.896017 1.900000 0.713356 207 6 0 6.430334 1.900000 0.708299 208 6 0 7.661911 1.900000 -1.382692 209 6 0 8.900341 1.900000 -0.712430 210 6 0 7.653538 1.900000 1.375914 211 1 0 7.628643 1.900000 -2.464721 212 1 0 7.613053 1.900000 2.457635 213 6 0 10.168372 1.900000 -1.436867 214 6 0 12.626858 1.900000 -2.840232 215 6 0 11.389635 1.900000 -0.722172 216 6 0 10.209627 1.900000 -2.854438 217 6 0 11.397156 1.900000 -3.558416 218 6 0 12.600961 1.900000 -1.458963 219 1 0 9.284436 1.900000 -3.412182 220 1 0 13.544022 1.900000 -0.932137 221 6 0 10.159117 1.900000 1.446231 222 6 0 12.607985 1.900000 2.865938 223 6 0 10.190691 1.900000 2.863997 224 6 0 11.385073 1.900000 0.739702 225 6 0 12.591519 1.900000 1.484508 226 6 0 11.373405 1.900000 3.576081 227 1 0 9.262044 1.900000 3.415872 228 1 0 13.538173 1.900000 0.964070 229 8 0 13.749701 1.900000 -3.608074 230 8 0 11.512476 1.900000 -4.914495 231 6 0 10.322628 1.900000 -5.699815 232 1 0 9.719598 2.788812 -5.463404 233 1 0 9.719598 1.011188 -5.463404 234 6 0 10.740966 1.900000 -7.160036 235 1 0 11.339348 1.012713 -7.388716 236 1 0 11.339348 2.787287 -7.388716 237 1 0 9.855935 1.900000 -7.805564 238 6 0 15.019753 1.900000 -2.960950 239 1 0 15.111216 1.011140 -2.319635 240 1 0 15.111216 2.788860 -2.319635 241 6 0 16.084223 1.900000 -4.044410 242 1 0 17.081950 1.900000 -3.592147 243 1 0 15.988537 2.787257 -4.677817 244 1 0 15.988537 1.012743 -4.677817 245 8 0 11.480150 1.900000 4.932243 246 8 0 13.725808 1.900000 3.641150 247 6 0 10.284623 1.900000 5.710256 248 1 0 9.683387 1.011216 5.469795 249 1 0 9.683387 2.788784 5.469795 250 6 0 15.000682 1.900000 3.003822 251 1 0 15.097363 2.788905 2.363316 252 1 0 15.097363 1.011095 2.363316 253 6 0 16.056503 1.900000 4.095801 254 1 0 17.057851 1.900000 3.651607 255 1 0 15.955580 1.012764 4.728395 256 1 0 15.955580 2.787236 4.728395 257 6 0 10.693184 1.900000 7.173110 258 1 0 11.289888 1.012638 7.405960 259 1 0 9.803521 1.900000 7.812119 260 1 0 11.289888 2.787362 7.405960 261 8 0 -7.980150 1.900000 -4.932243 262 8 0 -10.225808 1.900000 -3.641150 263 8 0 -8.012475 1.900000 4.914495 264 8 0 -10.249700 1.900000 3.608075 265 6 0 -11.519752 1.900000 2.960950 266 1 0 -11.611215 1.011140 2.319635 267 1 0 -11.611215 2.788860 2.319635 268 6 0 -6.822627 1.900000 5.699815 269 1 0 -6.219597 1.011188 5.463404 270 1 0 -6.219597 2.788812 5.463404 271 6 0 -12.584222 1.900000 4.044410 272 1 0 -12.488536 1.012743 4.677817 273 1 0 -13.581949 1.900000 3.592147 274 1 0 -12.488536 2.787257 4.677817 275 6 0 -7.240965 1.900000 7.160036 276 1 0 -6.355935 1.900000 7.805564 277 1 0 -7.839348 1.012713 7.388716 278 1 0 -7.839348 2.787287 7.388716 279 6 0 -11.500681 1.900000 -3.003822 280 1 0 -11.597362 2.788905 -2.363316 281 1 0 -11.597362 1.011095 -2.363316 282 6 0 -12.556502 1.900000 -4.095801 283 1 0 -12.455579 2.787236 -4.728395 284 1 0 -13.557850 1.900000 -3.651607 285 1 0 -12.455579 1.012764 -4.728395 286 6 0 -6.784623 1.900000 -5.710256 287 1 0 -6.183387 1.011216 -5.469795 288 1 0 -6.183387 2.788784 -5.469795 289 6 0 -7.193184 1.900000 -7.173110 290 1 0 -6.303521 1.900000 -7.812119 291 1 0 -7.789887 2.787362 -7.405960 292 1 0 -7.789887 1.012638 -7.405960 293 8 0 1.632612 1.900000 -6.301507 294 8 0 1.867388 1.900000 6.301507 295 6 0 0.680328 1.900000 7.093780 296 1 0 0.076407 1.011258 6.860877 297 1 0 0.076407 2.788742 6.860877 298 6 0 1.105257 1.900000 8.551979 299 1 0 1.704184 1.012436 8.778670 300 1 0 0.223218 1.900000 9.201459 301 1 0 1.704184 2.787564 8.778670 302 6 0 2.819673 1.900000 -7.093780 303 1 0 3.423594 2.788742 -6.860877 304 1 0 3.423594 1.011258 -6.860877 305 6 0 2.394744 1.900000 -8.551979 306 1 0 3.276782 1.900000 -9.201459 307 1 0 1.795816 2.787564 -8.778670 308 1 0 1.795816 1.012436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.8 long axis 4.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995603 -1.900000 -2.140381 2 6 0 -3.218738 -1.900000 -2.835913 3 6 0 -3.213958 -1.900000 -4.238706 4 6 0 -2.002203 -1.900000 -4.941665 5 6 0 -0.786803 -1.900000 -4.252764 6 6 0 -0.782698 -1.900000 -2.840662 7 6 0 0.447274 -1.900000 -2.120620 8 1 0 -7.863053 -1.900000 -2.457635 9 6 0 -7.903538 -1.900000 -1.375914 10 6 0 -7.911911 -1.900000 1.382692 11 6 0 -9.146017 -1.900000 -0.713356 12 6 0 -6.680334 -1.900000 -0.708299 13 6 0 -6.684504 -1.900000 0.722555 14 6 0 -9.150341 -1.900000 0.712430 15 1 0 -7.878643 -1.900000 2.464721 16 6 0 -10.409117 -1.900000 -1.446231 17 6 0 -12.857985 -1.900000 -2.865938 18 6 0 -10.440691 -1.900000 -2.863997 19 6 0 -11.635073 -1.900000 -0.739702 20 6 0 -12.841519 -1.900000 -1.484508 21 6 0 -11.623405 -1.900000 -3.576081 22 1 0 -9.512044 -1.900000 -3.415872 23 1 0 -13.788173 -1.900000 -0.964070 24 6 0 -11.639636 -1.900000 0.722172 25 6 0 -11.647156 -1.900000 3.558416 26 6 0 -12.850961 -1.900000 1.458963 27 6 0 -10.418372 -1.900000 1.436867 28 6 0 -10.459627 -1.900000 2.854438 29 6 0 -12.876858 -1.900000 2.840232 30 1 0 -13.794022 -1.900000 0.932137 31 1 0 -9.534436 -1.900000 3.412182 32 6 0 -5.467139 -1.900000 -1.449183 33 6 0 -4.444359 -1.900000 -2.107839 34 6 0 -5.474158 -1.900000 1.467957 35 6 0 -4.447275 -1.900000 2.120620 36 6 0 -3.217303 -1.900000 2.840662 37 6 0 -0.786043 -1.900000 4.238706 38 6 0 -3.213198 -1.900000 4.252764 39 6 0 -2.004398 -1.900000 2.140381 40 6 0 -0.781262 -1.900000 2.835913 41 6 0 -1.997798 -1.900000 4.941665 42 1 0 -4.160227 -1.900000 4.777153 43 1 0 -2.007842 -1.900000 1.058210 44 1 0 0.143669 -1.900000 4.796620 45 1 0 -1.992159 -1.900000 -1.058210 46 1 0 -4.143670 -1.900000 -4.796620 47 1 0 0.160226 -1.900000 -4.777153 48 6 0 1.474157 -1.900000 -1.467957 49 6 0 0.444358 -1.900000 2.107839 50 6 0 1.467138 -1.900000 1.449183 51 6 0 2.684503 -1.900000 -0.722555 52 6 0 5.146016 -1.900000 0.713356 53 6 0 2.680333 -1.900000 0.708299 54 6 0 3.911911 -1.900000 -1.382692 55 6 0 5.150340 -1.900000 -0.712430 56 6 0 3.903537 -1.900000 1.375914 57 1 0 3.878642 -1.900000 -2.464721 58 1 0 3.863053 -1.900000 2.457635 59 6 0 6.418371 -1.900000 -1.436867 60 6 0 8.876857 -1.900000 -2.840232 61 6 0 7.639635 -1.900000 -0.722172 62 6 0 6.459627 -1.900000 -2.854438 63 6 0 7.647155 -1.900000 -3.558416 64 6 0 8.850960 -1.900000 -1.458963 65 1 0 5.534435 -1.900000 -3.412182 66 1 0 9.794021 -1.900000 -0.932137 67 6 0 6.409117 -1.900000 1.446231 68 6 0 8.857984 -1.900000 2.865938 69 6 0 6.440690 -1.900000 2.863997 70 6 0 7.635072 -1.900000 0.739702 71 6 0 8.841518 -1.900000 1.484508 72 6 0 7.623404 -1.900000 3.576081 73 1 0 5.512043 -1.900000 3.415872 74 1 0 9.788172 -1.900000 0.964070 75 8 0 9.999700 -1.900000 -3.608075 76 8 0 7.762475 -1.900000 -4.914495 77 6 0 6.572627 -1.900000 -5.699815 78 1 0 5.969597 -1.011188 -5.463404 79 1 0 5.969597 -2.788812 -5.463404 80 6 0 6.990965 -1.900000 -7.160036 81 1 0 7.589348 -2.787287 -7.388716 82 1 0 7.589348 -1.012713 -7.388716 83 1 0 6.105935 -1.900000 -7.805564 84 6 0 11.269752 -1.900000 -2.960950 85 1 0 11.361215 -2.788860 -2.319635 86 1 0 11.361215 -1.011140 -2.319635 87 6 0 12.334222 -1.900000 -4.044410 88 1 0 13.331949 -1.900000 -3.592147 89 1 0 12.238536 -1.012743 -4.677817 90 1 0 12.238536 -2.787257 -4.677817 91 8 0 7.730150 -1.900000 4.932243 92 8 0 9.975808 -1.900000 3.641150 93 6 0 6.534623 -1.900000 5.710256 94 1 0 5.933387 -2.788784 5.469795 95 1 0 5.933387 -1.011216 5.469795 96 6 0 11.250681 -1.900000 3.003822 97 1 0 11.347362 -1.011095 2.363316 98 1 0 11.347362 -2.788905 2.363316 99 6 0 12.306502 -1.900000 4.095801 100 1 0 13.307850 -1.900000 3.651607 101 1 0 12.205579 -2.787236 4.728395 102 1 0 12.205579 -1.012764 4.728395 103 6 0 6.943184 -1.900000 7.173110 104 1 0 7.539887 -2.787362 7.405960 105 1 0 6.053521 -1.900000 7.812119 106 1 0 7.539887 -1.012638 7.405960 107 8 0 -11.730150 -1.900000 -4.932243 108 8 0 -13.975808 -1.900000 -3.641150 109 8 0 -11.762476 -1.900000 4.914495 110 8 0 -13.999701 -1.900000 3.608074 111 6 0 -15.269753 -1.900000 2.960950 112 1 0 -15.361216 -2.788860 2.319635 113 1 0 -15.361216 -1.011140 2.319635 114 6 0 -10.572628 -1.900000 5.699815 115 1 0 -9.969598 -2.788812 5.463404 116 1 0 -9.969598 -1.011188 5.463404 117 6 0 -16.334223 -1.900000 4.044410 118 1 0 -16.238537 -2.787257 4.677817 119 1 0 -17.331950 -1.900000 3.592147 120 1 0 -16.238537 -1.012743 4.677817 121 6 0 -10.990966 -1.900000 7.160036 122 1 0 -10.105935 -1.900000 7.805564 123 1 0 -11.589348 -2.787287 7.388716 124 1 0 -11.589348 -1.012713 7.388716 125 6 0 -15.250682 -1.900000 -3.003822 126 1 0 -15.347363 -1.011095 -2.363316 127 1 0 -15.347363 -2.788905 -2.363316 128 6 0 -16.306503 -1.900000 -4.095801 129 1 0 -16.205580 -1.012764 -4.728395 130 1 0 -17.307851 -1.900000 -3.651607 131 1 0 -16.205580 -2.787236 -4.728395 132 6 0 -10.534623 -1.900000 -5.710256 133 1 0 -9.933388 -2.788784 -5.469795 134 1 0 -9.933388 -1.011216 -5.469795 135 6 0 -10.943184 -1.900000 -7.173110 136 1 0 -10.053521 -1.900000 -7.812119 137 1 0 -11.539888 -1.012638 -7.405960 138 1 0 -11.539888 -2.787362 -7.405960 139 8 0 -2.117388 -1.900000 -6.301507 140 8 0 -1.882612 -1.900000 6.301507 141 6 0 -3.069673 -1.900000 7.093780 142 1 0 -3.673594 -2.788742 6.860877 143 1 0 -3.673594 -1.011258 6.860877 144 6 0 -2.644744 -1.900000 8.551979 145 1 0 -2.045816 -2.787564 8.778670 146 1 0 -3.526782 -1.900000 9.201459 147 1 0 -2.045816 -1.012436 8.778670 148 6 0 -0.930328 -1.900000 -7.093780 149 1 0 -0.326407 -1.011258 -6.860877 150 1 0 -0.326407 -2.788742 -6.860877 151 6 0 -1.355257 -1.900000 -8.551979 152 1 0 -0.473218 -1.900000 -9.201459 153 1 0 -1.954185 -1.012436 -8.778670 154 1 0 -1.954185 -2.787564 -8.778670 155 6 0 2.004398 1.900000 -2.140381 156 6 0 0.781262 1.900000 -2.835913 157 6 0 0.786043 1.900000 -4.238706 158 6 0 1.997798 1.900000 -4.941665 159 6 0 3.213198 1.900000 -4.252764 160 6 0 3.217303 1.900000 -2.840662 161 6 0 4.447275 1.900000 -2.120620 162 1 0 -3.863053 1.900000 -2.457635 163 6 0 -3.903537 1.900000 -1.375914 164 6 0 -3.911911 1.900000 1.382692 165 6 0 -5.146016 1.900000 -0.713356 166 6 0 -2.680333 1.900000 -0.708299 167 6 0 -2.684503 1.900000 0.722555 168 6 0 -5.150340 1.900000 0.712430 169 1 0 -3.878642 1.900000 2.464721 170 6 0 -6.409117 1.900000 -1.446231 171 6 0 -8.857984 1.900000 -2.865938 172 6 0 -6.440690 1.900000 -2.863997 173 6 0 -7.635072 1.900000 -0.739702 174 6 0 -8.841518 1.900000 -1.484508 175 6 0 -7.623404 1.900000 -3.576081 176 1 0 -5.512043 1.900000 -3.415872 177 1 0 -9.788172 1.900000 -0.964070 178 6 0 -7.639635 1.900000 0.722172 179 6 0 -7.647155 1.900000 3.558416 180 6 0 -8.850960 1.900000 1.458963 181 6 0 -6.418371 1.900000 1.436867 182 6 0 -6.459627 1.900000 2.854438 183 6 0 -8.876857 1.900000 2.840232 184 1 0 -9.794021 1.900000 0.932137 185 1 0 -5.534435 1.900000 3.412182 186 6 0 -1.467138 1.900000 -1.449183 187 6 0 -0.444358 1.900000 -2.107839 188 6 0 -1.474157 1.900000 1.467957 189 6 0 -0.447274 1.900000 2.120620 190 6 0 0.782698 1.900000 2.840662 191 6 0 3.213958 1.900000 4.238706 192 6 0 0.786803 1.900000 4.252764 193 6 0 1.995603 1.900000 2.140381 194 6 0 3.218738 1.900000 2.835913 195 6 0 2.002203 1.900000 4.941665 196 1 0 -0.160226 1.900000 4.777153 197 1 0 1.992159 1.900000 1.058210 198 1 0 4.143670 1.900000 4.796620 199 1 0 2.007842 1.900000 -1.058210 200 1 0 -0.143669 1.900000 -4.796620 201 1 0 4.160227 1.900000 -4.777153 202 6 0 5.474158 1.900000 -1.467957 203 6 0 4.444359 1.900000 2.107839 204 6 0 5.467139 1.900000 1.449183 205 6 0 6.684504 1.900000 -0.722555 206 6 0 9.146017 1.900000 0.713356 207 6 0 6.680334 1.900000 0.708299 208 6 0 7.911911 1.900000 -1.382692 209 6 0 9.150341 1.900000 -0.712430 210 6 0 7.903538 1.900000 1.375914 211 1 0 7.878643 1.900000 -2.464721 212 1 0 7.863053 1.900000 2.457635 213 6 0 10.418372 1.900000 -1.436867 214 6 0 12.876858 1.900000 -2.840232 215 6 0 11.639636 1.900000 -0.722172 216 6 0 10.459627 1.900000 -2.854438 217 6 0 11.647156 1.900000 -3.558416 218 6 0 12.850961 1.900000 -1.458963 219 1 0 9.534436 1.900000 -3.412182 220 1 0 13.794022 1.900000 -0.932137 221 6 0 10.409117 1.900000 1.446231 222 6 0 12.857985 1.900000 2.865938 223 6 0 10.440691 1.900000 2.863997 224 6 0 11.635073 1.900000 0.739702 225 6 0 12.841519 1.900000 1.484508 226 6 0 11.623405 1.900000 3.576081 227 1 0 9.512044 1.900000 3.415872 228 1 0 13.788173 1.900000 0.964070 229 8 0 13.999701 1.900000 -3.608074 230 8 0 11.762476 1.900000 -4.914495 231 6 0 10.572628 1.900000 -5.699815 232 1 0 9.969598 2.788812 -5.463404 233 1 0 9.969598 1.011188 -5.463404 234 6 0 10.990966 1.900000 -7.160036 235 1 0 11.589348 1.012713 -7.388716 236 1 0 11.589348 2.787287 -7.388716 237 1 0 10.105935 1.900000 -7.805564 238 6 0 15.269753 1.900000 -2.960950 239 1 0 15.361216 1.011140 -2.319635 240 1 0 15.361216 2.788860 -2.319635 241 6 0 16.334223 1.900000 -4.044410 242 1 0 17.331950 1.900000 -3.592147 243 1 0 16.238537 2.787257 -4.677817 244 1 0 16.238537 1.012743 -4.677817 245 8 0 11.730150 1.900000 4.932243 246 8 0 13.975808 1.900000 3.641150 247 6 0 10.534623 1.900000 5.710256 248 1 0 9.933388 1.011216 5.469795 249 1 0 9.933388 2.788784 5.469795 250 6 0 15.250682 1.900000 3.003822 251 1 0 15.347363 2.788905 2.363316 252 1 0 15.347363 1.011095 2.363316 253 6 0 16.306503 1.900000 4.095801 254 1 0 17.307851 1.900000 3.651607 255 1 0 16.205580 1.012764 4.728395 256 1 0 16.205580 2.787236 4.728395 257 6 0 10.943184 1.900000 7.173110 258 1 0 11.539888 1.012638 7.405960 259 1 0 10.053521 1.900000 7.812119 260 1 0 11.539888 2.787362 7.405960 261 8 0 -7.730150 1.900000 -4.932243 262 8 0 -9.975808 1.900000 -3.641150 263 8 0 -7.762475 1.900000 4.914495 264 8 0 -9.999700 1.900000 3.608075 265 6 0 -11.269752 1.900000 2.960950 266 1 0 -11.361215 1.011140 2.319635 267 1 0 -11.361215 2.788860 2.319635 268 6 0 -6.572627 1.900000 5.699815 269 1 0 -5.969597 1.011188 5.463404 270 1 0 -5.969597 2.788812 5.463404 271 6 0 -12.334222 1.900000 4.044410 272 1 0 -12.238536 1.012743 4.677817 273 1 0 -13.331949 1.900000 3.592147 274 1 0 -12.238536 2.787257 4.677817 275 6 0 -6.990965 1.900000 7.160036 276 1 0 -6.105935 1.900000 7.805564 277 1 0 -7.589348 1.012713 7.388716 278 1 0 -7.589348 2.787287 7.388716 279 6 0 -11.250681 1.900000 -3.003822 280 1 0 -11.347362 2.788905 -2.363316 281 1 0 -11.347362 1.011095 -2.363316 282 6 0 -12.306502 1.900000 -4.095801 283 1 0 -12.205579 2.787236 -4.728395 284 1 0 -13.307850 1.900000 -3.651607 285 1 0 -12.205579 1.012764 -4.728395 286 6 0 -6.534623 1.900000 -5.710256 287 1 0 -5.933387 1.011216 -5.469795 288 1 0 -5.933387 2.788784 -5.469795 289 6 0 -6.943184 1.900000 -7.173110 290 1 0 -6.053521 1.900000 -7.812119 291 1 0 -7.539887 2.787362 -7.405960 292 1 0 -7.539887 1.012638 -7.405960 293 8 0 1.882612 1.900000 -6.301507 294 8 0 2.117388 1.900000 6.301507 295 6 0 0.930328 1.900000 7.093780 296 1 0 0.326407 1.011258 6.860877 297 1 0 0.326407 2.788742 6.860877 298 6 0 1.355257 1.900000 8.551979 299 1 0 1.954185 1.012436 8.778670 300 1 0 0.473218 1.900000 9.201459 301 1 0 1.954185 2.787564 8.778670 302 6 0 3.069673 1.900000 -7.093780 303 1 0 3.673594 2.788742 -6.860877 304 1 0 3.673594 1.011258 -6.860877 305 6 0 2.644744 1.900000 -8.551979 306 1 0 3.526782 1.900000 -9.201459 307 1 0 2.045816 2.787564 -8.778670 308 1 0 2.045816 1.012436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.8 long axis 4.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245604 -1.899998 -2.140381 2 6 0 -3.468740 -1.899998 -2.835913 3 6 0 -3.463959 -1.899998 -4.238706 4 6 0 -2.252204 -1.899998 -4.941665 5 6 0 -1.036804 -1.899998 -4.252764 6 6 0 -1.032699 -1.899998 -2.840662 7 6 0 0.197273 -1.899998 -2.120620 8 1 0 -8.113055 -1.899998 -2.457635 9 6 0 -8.153539 -1.899998 -1.375914 10 6 0 -8.161913 -1.899998 1.382692 11 6 0 -9.396018 -1.899998 -0.713356 12 6 0 -6.930335 -1.899998 -0.708299 13 6 0 -6.934505 -1.899998 0.722555 14 6 0 -9.400342 -1.899998 0.712430 15 1 0 -8.128644 -1.899998 2.464721 16 6 0 -10.659119 -1.899998 -1.446231 17 6 0 -13.107986 -1.899998 -2.865938 18 6 0 -10.690692 -1.899998 -2.863997 19 6 0 -11.885074 -1.899998 -0.739702 20 6 0 -13.091520 -1.899998 -1.484508 21 6 0 -11.873406 -1.899998 -3.576081 22 1 0 -9.762045 -1.899998 -3.415872 23 1 0 -14.038174 -1.899998 -0.964070 24 6 0 -11.889637 -1.899998 0.722172 25 6 0 -11.897157 -1.899998 3.558416 26 6 0 -13.100962 -1.899998 1.458963 27 6 0 -10.668373 -1.899998 1.436867 28 6 0 -10.709629 -1.899998 2.854438 29 6 0 -13.126859 -1.899998 2.840232 30 1 0 -14.044023 -1.899998 0.932137 31 1 0 -9.784437 -1.899998 3.412182 32 6 0 -5.717140 -1.899998 -1.449183 33 6 0 -4.694360 -1.899998 -2.107839 34 6 0 -5.724159 -1.899998 1.467957 35 6 0 -4.697276 -1.899998 2.120620 36 6 0 -3.467304 -1.899998 2.840662 37 6 0 -1.036044 -1.899998 4.238706 38 6 0 -3.463199 -1.899998 4.252764 39 6 0 -2.254399 -1.899998 2.140381 40 6 0 -1.031264 -1.899998 2.835913 41 6 0 -2.247799 -1.899998 4.941665 42 1 0 -4.410228 -1.899998 4.777153 43 1 0 -2.257843 -1.899998 1.058210 44 1 0 -0.106332 -1.899998 4.796620 45 1 0 -2.242160 -1.899998 -1.058210 46 1 0 -4.393671 -1.899998 -4.796620 47 1 0 -0.089775 -1.899998 -4.777153 48 6 0 1.224156 -1.899998 -1.467957 49 6 0 0.194357 -1.899998 2.107839 50 6 0 1.217137 -1.899998 1.449183 51 6 0 2.434502 -1.899998 -0.722555 52 6 0 4.896015 -1.899998 0.713356 53 6 0 2.430332 -1.899998 0.708299 54 6 0 3.661910 -1.899998 -1.382692 55 6 0 4.900339 -1.899998 -0.712430 56 6 0 3.653536 -1.899998 1.375914 57 1 0 3.628641 -1.899998 -2.464721 58 1 0 3.613052 -1.899998 2.457635 59 6 0 6.168370 -1.899998 -1.436867 60 6 0 8.626856 -1.899998 -2.840232 61 6 0 7.389634 -1.899998 -0.722172 62 6 0 6.209625 -1.899998 -2.854438 63 6 0 7.397154 -1.899998 -3.558416 64 6 0 8.600959 -1.899998 -1.458963 65 1 0 5.284434 -1.899998 -3.412182 66 1 0 9.544020 -1.899998 -0.932137 67 6 0 6.159116 -1.899998 1.446231 68 6 0 8.607983 -1.899998 2.865938 69 6 0 6.190689 -1.899998 2.863997 70 6 0 7.385071 -1.899998 0.739702 71 6 0 8.591517 -1.899998 1.484508 72 6 0 7.373403 -1.899998 3.576081 73 1 0 5.262042 -1.899998 3.415872 74 1 0 9.538171 -1.899998 0.964070 75 8 0 9.749699 -1.899998 -3.608075 76 8 0 7.512474 -1.899998 -4.914495 77 6 0 6.322626 -1.899998 -5.699815 78 1 0 5.719596 -1.011186 -5.463404 79 1 0 5.719596 -2.788810 -5.463404 80 6 0 6.740964 -1.899998 -7.160036 81 1 0 7.339346 -2.787285 -7.388716 82 1 0 7.339346 -1.012711 -7.388716 83 1 0 5.855933 -1.899998 -7.805564 84 6 0 11.019751 -1.899998 -2.960950 85 1 0 11.111214 -2.788858 -2.319635 86 1 0 11.111214 -1.011138 -2.319635 87 6 0 12.084221 -1.899998 -4.044410 88 1 0 13.081948 -1.899998 -3.592147 89 1 0 11.988535 -1.012741 -4.677817 90 1 0 11.988535 -2.787255 -4.677817 91 8 0 7.480148 -1.899998 4.932243 92 8 0 9.725807 -1.899998 3.641150 93 6 0 6.284621 -1.899998 5.710256 94 1 0 5.683386 -2.788782 5.469795 95 1 0 5.683386 -1.011214 5.469795 96 6 0 11.000680 -1.899998 3.003822 97 1 0 11.097361 -1.011093 2.363316 98 1 0 11.097361 -2.788903 2.363316 99 6 0 12.056501 -1.899998 4.095801 100 1 0 13.057849 -1.899998 3.651607 101 1 0 11.955578 -2.787234 4.728395 102 1 0 11.955578 -1.012762 4.728395 103 6 0 6.693183 -1.899998 7.173110 104 1 0 7.289886 -2.787360 7.405960 105 1 0 5.803520 -1.899998 7.812119 106 1 0 7.289886 -1.012636 7.405960 107 8 0 -11.980152 -1.899998 -4.932243 108 8 0 -14.225810 -1.899998 -3.641150 109 8 0 -12.012477 -1.899998 4.914495 110 8 0 -14.249702 -1.899998 3.608074 111 6 0 -15.519754 -1.899998 2.960950 112 1 0 -15.611217 -2.788858 2.319635 113 1 0 -15.611217 -1.011138 2.319635 114 6 0 -10.822629 -1.899998 5.699815 115 1 0 -10.219599 -2.788810 5.463404 116 1 0 -10.219599 -1.011186 5.463404 117 6 0 -16.584224 -1.899998 4.044410 118 1 0 -16.488538 -2.787255 4.677817 119 1 0 -17.581951 -1.899998 3.592147 120 1 0 -16.488538 -1.012741 4.677817 121 6 0 -11.240967 -1.899998 7.160036 122 1 0 -10.355936 -1.899998 7.805564 123 1 0 -11.839350 -2.787285 7.388716 124 1 0 -11.839350 -1.012711 7.388716 125 6 0 -15.500683 -1.899998 -3.003822 126 1 0 -15.597364 -1.011093 -2.363316 127 1 0 -15.597364 -2.788903 -2.363316 128 6 0 -16.556504 -1.899998 -4.095801 129 1 0 -16.455581 -1.012762 -4.728395 130 1 0 -17.557852 -1.899998 -3.651607 131 1 0 -16.455581 -2.787234 -4.728395 132 6 0 -10.784624 -1.899998 -5.710256 133 1 0 -10.183389 -2.788782 -5.469795 134 1 0 -10.183389 -1.011214 -5.469795 135 6 0 -11.193186 -1.899998 -7.173110 136 1 0 -10.303523 -1.899998 -7.812119 137 1 0 -11.789889 -1.012636 -7.405960 138 1 0 -11.789889 -2.787360 -7.405960 139 8 0 -2.367390 -1.899998 -6.301507 140 8 0 -2.132614 -1.899998 6.301507 141 6 0 -3.319674 -1.899998 7.093780 142 1 0 -3.923595 -2.788740 6.860877 143 1 0 -3.923595 -1.011256 6.860877 144 6 0 -2.894745 -1.899998 8.551979 145 1 0 -2.295817 -2.787562 8.778670 146 1 0 -3.776784 -1.899998 9.201459 147 1 0 -2.295817 -1.012434 8.778670 148 6 0 -1.180329 -1.899998 -7.093780 149 1 0 -0.576408 -1.011256 -6.860877 150 1 0 -0.576408 -2.788740 -6.860877 151 6 0 -1.605258 -1.899998 -8.551979 152 1 0 -0.723220 -1.899998 -9.201459 153 1 0 -2.204186 -1.012434 -8.778670 154 1 0 -2.204186 -2.787562 -8.778670 155 6 0 2.254399 1.899998 -2.140381 156 6 0 1.031264 1.899998 -2.835913 157 6 0 1.036044 1.899998 -4.238706 158 6 0 2.247799 1.899998 -4.941665 159 6 0 3.463199 1.899998 -4.252764 160 6 0 3.467304 1.899998 -2.840662 161 6 0 4.697276 1.899998 -2.120620 162 1 0 -3.613052 1.899998 -2.457635 163 6 0 -3.653536 1.899998 -1.375914 164 6 0 -3.661910 1.899998 1.382692 165 6 0 -4.896015 1.899998 -0.713356 166 6 0 -2.430332 1.899998 -0.708299 167 6 0 -2.434502 1.899998 0.722555 168 6 0 -4.900339 1.899998 0.712430 169 1 0 -3.628641 1.899998 2.464721 170 6 0 -6.159116 1.899998 -1.446231 171 6 0 -8.607983 1.899998 -2.865938 172 6 0 -6.190689 1.899998 -2.863997 173 6 0 -7.385071 1.899998 -0.739702 174 6 0 -8.591517 1.899998 -1.484508 175 6 0 -7.373403 1.899998 -3.576081 176 1 0 -5.262042 1.899998 -3.415872 177 1 0 -9.538171 1.899998 -0.964070 178 6 0 -7.389634 1.899998 0.722172 179 6 0 -7.397154 1.899998 3.558416 180 6 0 -8.600959 1.899998 1.458963 181 6 0 -6.168370 1.899998 1.436867 182 6 0 -6.209625 1.899998 2.854438 183 6 0 -8.626856 1.899998 2.840232 184 1 0 -9.544020 1.899998 0.932137 185 1 0 -5.284434 1.899998 3.412182 186 6 0 -1.217137 1.899998 -1.449183 187 6 0 -0.194357 1.899998 -2.107839 188 6 0 -1.224156 1.899998 1.467957 189 6 0 -0.197273 1.899998 2.120620 190 6 0 1.032699 1.899998 2.840662 191 6 0 3.463959 1.899998 4.238706 192 6 0 1.036804 1.899998 4.252764 193 6 0 2.245604 1.899998 2.140381 194 6 0 3.468740 1.899998 2.835913 195 6 0 2.252204 1.899998 4.941665 196 1 0 0.089775 1.899998 4.777153 197 1 0 2.242160 1.899998 1.058210 198 1 0 4.393671 1.899998 4.796620 199 1 0 2.257843 1.899998 -1.058210 200 1 0 0.106332 1.899998 -4.796620 201 1 0 4.410228 1.899998 -4.777153 202 6 0 5.724159 1.899998 -1.467957 203 6 0 4.694360 1.899998 2.107839 204 6 0 5.717140 1.899998 1.449183 205 6 0 6.934505 1.899998 -0.722555 206 6 0 9.396018 1.899998 0.713356 207 6 0 6.930335 1.899998 0.708299 208 6 0 8.161913 1.899998 -1.382692 209 6 0 9.400342 1.899998 -0.712430 210 6 0 8.153539 1.899998 1.375914 211 1 0 8.128644 1.899998 -2.464721 212 1 0 8.113055 1.899998 2.457635 213 6 0 10.668373 1.899998 -1.436867 214 6 0 13.126859 1.899998 -2.840232 215 6 0 11.889637 1.899998 -0.722172 216 6 0 10.709629 1.899998 -2.854438 217 6 0 11.897157 1.899998 -3.558416 218 6 0 13.100962 1.899998 -1.458963 219 1 0 9.784437 1.899998 -3.412182 220 1 0 14.044023 1.899998 -0.932137 221 6 0 10.659119 1.899998 1.446231 222 6 0 13.107986 1.899998 2.865938 223 6 0 10.690692 1.899998 2.863997 224 6 0 11.885074 1.899998 0.739702 225 6 0 13.091520 1.899998 1.484508 226 6 0 11.873406 1.899998 3.576081 227 1 0 9.762045 1.899998 3.415872 228 1 0 14.038174 1.899998 0.964070 229 8 0 14.249702 1.899998 -3.608074 230 8 0 12.012477 1.899998 -4.914495 231 6 0 10.822629 1.899998 -5.699815 232 1 0 10.219599 2.788810 -5.463404 233 1 0 10.219599 1.011186 -5.463404 234 6 0 11.240967 1.899998 -7.160036 235 1 0 11.839350 1.012711 -7.388716 236 1 0 11.839350 2.787285 -7.388716 237 1 0 10.355936 1.899998 -7.805564 238 6 0 15.519754 1.899998 -2.960950 239 1 0 15.611217 1.011138 -2.319635 240 1 0 15.611217 2.788858 -2.319635 241 6 0 16.584224 1.899998 -4.044410 242 1 0 17.581951 1.899998 -3.592147 243 1 0 16.488538 2.787255 -4.677817 244 1 0 16.488538 1.012741 -4.677817 245 8 0 11.980152 1.899998 4.932243 246 8 0 14.225810 1.899998 3.641150 247 6 0 10.784624 1.899998 5.710256 248 1 0 10.183389 1.011214 5.469795 249 1 0 10.183389 2.788782 5.469795 250 6 0 15.500683 1.899998 3.003822 251 1 0 15.597364 2.788903 2.363316 252 1 0 15.597364 1.011093 2.363316 253 6 0 16.556504 1.899998 4.095801 254 1 0 17.557852 1.899998 3.651607 255 1 0 16.455581 1.012762 4.728395 256 1 0 16.455581 2.787234 4.728395 257 6 0 11.193186 1.899998 7.173110 258 1 0 11.789889 1.012636 7.405960 259 1 0 10.303523 1.899998 7.812119 260 1 0 11.789889 2.787360 7.405960 261 8 0 -7.480148 1.899998 -4.932243 262 8 0 -9.725807 1.899998 -3.641150 263 8 0 -7.512474 1.899998 4.914495 264 8 0 -9.749699 1.899998 3.608075 265 6 0 -11.019751 1.899998 2.960950 266 1 0 -11.111214 1.011138 2.319635 267 1 0 -11.111214 2.788858 2.319635 268 6 0 -6.322626 1.899998 5.699815 269 1 0 -5.719596 1.011186 5.463404 270 1 0 -5.719596 2.788810 5.463404 271 6 0 -12.084221 1.899998 4.044410 272 1 0 -11.988535 1.012741 4.677817 273 1 0 -13.081948 1.899998 3.592147 274 1 0 -11.988535 2.787255 4.677817 275 6 0 -6.740964 1.899998 7.160036 276 1 0 -5.855933 1.899998 7.805564 277 1 0 -7.339346 1.012711 7.388716 278 1 0 -7.339346 2.787285 7.388716 279 6 0 -11.000680 1.899998 -3.003822 280 1 0 -11.097361 2.788903 -2.363316 281 1 0 -11.097361 1.011093 -2.363316 282 6 0 -12.056501 1.899998 -4.095801 283 1 0 -11.955578 2.787234 -4.728395 284 1 0 -13.057849 1.899998 -3.651607 285 1 0 -11.955578 1.012762 -4.728395 286 6 0 -6.284621 1.899998 -5.710256 287 1 0 -5.683386 1.011214 -5.469795 288 1 0 -5.683386 2.788782 -5.469795 289 6 0 -6.693183 1.899998 -7.173110 290 1 0 -5.803520 1.899998 -7.812119 291 1 0 -7.289886 2.787360 -7.405960 292 1 0 -7.289886 1.012636 -7.405960 293 8 0 2.132614 1.899998 -6.301507 294 8 0 2.367390 1.899998 6.301507 295 6 0 1.180329 1.899998 7.093780 296 1 0 0.576408 1.011256 6.860877 297 1 0 0.576408 2.788740 6.860877 298 6 0 1.605258 1.899998 8.551979 299 1 0 2.204186 1.012434 8.778670 300 1 0 0.723220 1.899998 9.201459 301 1 0 2.204186 2.787562 8.778670 302 6 0 3.319674 1.899998 -7.093780 303 1 0 3.923595 2.788740 -6.860877 304 1 0 3.923595 1.011256 -6.860877 305 6 0 2.894745 1.899998 -8.551979 306 1 0 3.776784 1.899998 -9.201459 307 1 0 2.295817 2.787562 -8.778670 308 1 0 2.295817 1.012434 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.8 long axis 5.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495604 -1.899998 -2.140381 2 6 0 -3.718739 -1.899998 -2.835913 3 6 0 -3.713959 -1.899998 -4.238706 4 6 0 -2.502204 -1.899998 -4.941665 5 6 0 -1.286804 -1.899998 -4.252764 6 6 0 -1.282699 -1.899998 -2.840662 7 6 0 -0.052727 -1.899998 -2.120620 8 1 0 -8.363054 -1.899998 -2.457635 9 6 0 -8.403539 -1.899998 -1.375914 10 6 0 -8.411912 -1.899998 1.382692 11 6 0 -9.646018 -1.899998 -0.713356 12 6 0 -7.180335 -1.899998 -0.708299 13 6 0 -7.184505 -1.899998 0.722555 14 6 0 -9.650342 -1.899998 0.712430 15 1 0 -8.378644 -1.899998 2.464721 16 6 0 -10.909118 -1.899998 -1.446231 17 6 0 -13.357986 -1.899998 -2.865938 18 6 0 -10.940692 -1.899998 -2.863997 19 6 0 -12.135074 -1.899998 -0.739702 20 6 0 -13.341520 -1.899998 -1.484508 21 6 0 -12.123406 -1.899998 -3.576081 22 1 0 -10.012045 -1.899998 -3.415872 23 1 0 -14.288174 -1.899998 -0.964070 24 6 0 -12.139636 -1.899998 0.722172 25 6 0 -12.147157 -1.899998 3.558416 26 6 0 -13.350962 -1.899998 1.458963 27 6 0 -10.918373 -1.899998 1.436867 28 6 0 -10.959628 -1.899998 2.854438 29 6 0 -13.376859 -1.899998 2.840232 30 1 0 -14.294023 -1.899998 0.932137 31 1 0 -10.034437 -1.899998 3.412182 32 6 0 -5.967140 -1.899998 -1.449183 33 6 0 -4.944360 -1.899998 -2.107839 34 6 0 -5.974159 -1.899998 1.467957 35 6 0 -4.947276 -1.899998 2.120620 36 6 0 -3.717304 -1.899998 2.840662 37 6 0 -1.286044 -1.899998 4.238706 38 6 0 -3.713199 -1.899998 4.252764 39 6 0 -2.504399 -1.899998 2.140381 40 6 0 -1.281263 -1.899998 2.835913 41 6 0 -2.497799 -1.899998 4.941665 42 1 0 -4.660228 -1.899998 4.777153 43 1 0 -2.507843 -1.899998 1.058210 44 1 0 -0.356332 -1.899998 4.796620 45 1 0 -2.492160 -1.899998 -1.058210 46 1 0 -4.643671 -1.899998 -4.796620 47 1 0 -0.339775 -1.899998 -4.777153 48 6 0 0.974156 -1.899998 -1.467957 49 6 0 -0.055642 -1.899998 2.107839 50 6 0 0.967137 -1.899998 1.449183 51 6 0 2.184502 -1.899998 -0.722555 52 6 0 4.646015 -1.899998 0.713356 53 6 0 2.180332 -1.899998 0.708299 54 6 0 3.411910 -1.899998 -1.382692 55 6 0 4.650339 -1.899998 -0.712430 56 6 0 3.403536 -1.899998 1.375914 57 1 0 3.378641 -1.899998 -2.464721 58 1 0 3.363052 -1.899998 2.457635 59 6 0 5.918370 -1.899998 -1.436867 60 6 0 8.376856 -1.899998 -2.840232 61 6 0 7.139634 -1.899998 -0.722172 62 6 0 5.959626 -1.899998 -2.854438 63 6 0 7.147154 -1.899998 -3.558416 64 6 0 8.350959 -1.899998 -1.458963 65 1 0 5.034434 -1.899998 -3.412182 66 1 0 9.294020 -1.899998 -0.932137 67 6 0 5.909116 -1.899998 1.446231 68 6 0 8.357983 -1.899998 2.865938 69 6 0 5.940689 -1.899998 2.863997 70 6 0 7.135071 -1.899998 0.739702 71 6 0 8.341517 -1.899998 1.484508 72 6 0 7.123403 -1.899998 3.576081 73 1 0 5.012042 -1.899998 3.415872 74 1 0 9.288171 -1.899998 0.964070 75 8 0 9.499699 -1.899998 -3.608075 76 8 0 7.262474 -1.899998 -4.914495 77 6 0 6.072626 -1.899998 -5.699815 78 1 0 5.469596 -1.011186 -5.463404 79 1 0 5.469596 -2.788810 -5.463404 80 6 0 6.490964 -1.899998 -7.160036 81 1 0 7.089347 -2.787285 -7.388716 82 1 0 7.089347 -1.012711 -7.388716 83 1 0 5.605934 -1.899998 -7.805564 84 6 0 10.769751 -1.899998 -2.960950 85 1 0 10.861214 -2.788858 -2.319635 86 1 0 10.861214 -1.011138 -2.319635 87 6 0 11.834221 -1.899998 -4.044410 88 1 0 12.831948 -1.899998 -3.592147 89 1 0 11.738535 -1.012741 -4.677817 90 1 0 11.738535 -2.787255 -4.677817 91 8 0 7.230149 -1.899998 4.932243 92 8 0 9.475807 -1.899998 3.641150 93 6 0 6.034622 -1.899998 5.710256 94 1 0 5.433386 -2.788782 5.469795 95 1 0 5.433386 -1.011214 5.469795 96 6 0 10.750680 -1.899998 3.003822 97 1 0 10.847361 -1.011093 2.363316 98 1 0 10.847361 -2.788903 2.363316 99 6 0 11.806501 -1.899998 4.095801 100 1 0 12.807849 -1.899998 3.651607 101 1 0 11.705578 -2.787234 4.728395 102 1 0 11.705578 -1.012762 4.728395 103 6 0 6.443183 -1.899998 7.173110 104 1 0 7.039886 -2.787360 7.405960 105 1 0 5.553520 -1.899998 7.812119 106 1 0 7.039886 -1.012636 7.405960 107 8 0 -12.230151 -1.899998 -4.932243 108 8 0 -14.475809 -1.899998 -3.641150 109 8 0 -12.262477 -1.899998 4.914495 110 8 0 -14.499702 -1.899998 3.608074 111 6 0 -15.769754 -1.899998 2.960950 112 1 0 -15.861217 -2.788858 2.319635 113 1 0 -15.861217 -1.011138 2.319635 114 6 0 -11.072629 -1.899998 5.699815 115 1 0 -10.469599 -2.788810 5.463404 116 1 0 -10.469599 -1.011186 5.463404 117 6 0 -16.834224 -1.899998 4.044410 118 1 0 -16.738538 -2.787255 4.677817 119 1 0 -17.831951 -1.899998 3.592147 120 1 0 -16.738538 -1.012741 4.677817 121 6 0 -11.490967 -1.899998 7.160036 122 1 0 -10.605936 -1.899998 7.805564 123 1 0 -12.089349 -2.787285 7.388716 124 1 0 -12.089349 -1.012711 7.388716 125 6 0 -15.750683 -1.899998 -3.003822 126 1 0 -15.847364 -1.011093 -2.363316 127 1 0 -15.847364 -2.788903 -2.363316 128 6 0 -16.806504 -1.899998 -4.095801 129 1 0 -16.705581 -1.012762 -4.728395 130 1 0 -17.807852 -1.899998 -3.651607 131 1 0 -16.705581 -2.787234 -4.728395 132 6 0 -11.034624 -1.899998 -5.710256 133 1 0 -10.433389 -2.788782 -5.469795 134 1 0 -10.433389 -1.011214 -5.469795 135 6 0 -11.443185 -1.899998 -7.173110 136 1 0 -10.553522 -1.899998 -7.812119 137 1 0 -12.039889 -1.012636 -7.405960 138 1 0 -12.039889 -2.787360 -7.405960 139 8 0 -2.617389 -1.899998 -6.301507 140 8 0 -2.382613 -1.899998 6.301507 141 6 0 -3.569674 -1.899998 7.093780 142 1 0 -4.173595 -2.788740 6.860877 143 1 0 -4.173595 -1.011256 6.860877 144 6 0 -3.144745 -1.899998 8.551979 145 1 0 -2.545817 -2.787562 8.778670 146 1 0 -4.026783 -1.899998 9.201459 147 1 0 -2.545817 -1.012434 8.778670 148 6 0 -1.430329 -1.899998 -7.093780 149 1 0 -0.826408 -1.011256 -6.860877 150 1 0 -0.826408 -2.788740 -6.860877 151 6 0 -1.855258 -1.899998 -8.551979 152 1 0 -0.973219 -1.899998 -9.201459 153 1 0 -2.454186 -1.012434 -8.778670 154 1 0 -2.454186 -2.787562 -8.778670 155 6 0 2.504399 1.899998 -2.140381 156 6 0 1.281263 1.899998 -2.835913 157 6 0 1.286044 1.899998 -4.238706 158 6 0 2.497799 1.899998 -4.941665 159 6 0 3.713199 1.899998 -4.252764 160 6 0 3.717304 1.899998 -2.840662 161 6 0 4.947276 1.899998 -2.120620 162 1 0 -3.363052 1.899998 -2.457635 163 6 0 -3.403536 1.899998 -1.375914 164 6 0 -3.411910 1.899998 1.382692 165 6 0 -4.646015 1.899998 -0.713356 166 6 0 -2.180332 1.899998 -0.708299 167 6 0 -2.184502 1.899998 0.722555 168 6 0 -4.650339 1.899998 0.712430 169 1 0 -3.378641 1.899998 2.464721 170 6 0 -5.909116 1.899998 -1.446231 171 6 0 -8.357983 1.899998 -2.865938 172 6 0 -5.940689 1.899998 -2.863997 173 6 0 -7.135071 1.899998 -0.739702 174 6 0 -8.341517 1.899998 -1.484508 175 6 0 -7.123403 1.899998 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2.107839 204 6 0 5.967140 1.899998 1.449183 205 6 0 7.184505 1.899998 -0.722555 206 6 0 9.646018 1.899998 0.713356 207 6 0 7.180335 1.899998 0.708299 208 6 0 8.411912 1.899998 -1.382692 209 6 0 9.650342 1.899998 -0.712430 210 6 0 8.403539 1.899998 1.375914 211 1 0 8.378644 1.899998 -2.464721 212 1 0 8.363054 1.899998 2.457635 213 6 0 10.918373 1.899998 -1.436867 214 6 0 13.376859 1.899998 -2.840232 215 6 0 12.139636 1.899998 -0.722172 216 6 0 10.959628 1.899998 -2.854438 217 6 0 12.147157 1.899998 -3.558416 218 6 0 13.350962 1.899998 -1.458963 219 1 0 10.034437 1.899998 -3.412182 220 1 0 14.294023 1.899998 -0.932137 221 6 0 10.909118 1.899998 1.446231 222 6 0 13.357986 1.899998 2.865938 223 6 0 10.940692 1.899998 2.863997 224 6 0 12.135074 1.899998 0.739702 225 6 0 13.341520 1.899998 1.484508 226 6 0 12.123406 1.899998 3.576081 227 1 0 10.012045 1.899998 3.415872 228 1 0 14.288174 1.899998 0.964070 229 8 0 14.499702 1.899998 -3.608074 230 8 0 12.262477 1.899998 -4.914495 231 6 0 11.072629 1.899998 -5.699815 232 1 0 10.469599 2.788810 -5.463404 233 1 0 10.469599 1.011186 -5.463404 234 6 0 11.490967 1.899998 -7.160036 235 1 0 12.089349 1.012711 -7.388716 236 1 0 12.089349 2.787285 -7.388716 237 1 0 10.605936 1.899998 -7.805564 238 6 0 15.769754 1.899998 -2.960950 239 1 0 15.861217 1.011138 -2.319635 240 1 0 15.861217 2.788858 -2.319635 241 6 0 16.834224 1.899998 -4.044410 242 1 0 17.831951 1.899998 -3.592147 243 1 0 16.738538 2.787255 -4.677817 244 1 0 16.738538 1.012741 -4.677817 245 8 0 12.230151 1.899998 4.932243 246 8 0 14.475809 1.899998 3.641150 247 6 0 11.034624 1.899998 5.710256 248 1 0 10.433389 1.011214 5.469795 249 1 0 10.433389 2.788782 5.469795 250 6 0 15.750683 1.899998 3.003822 251 1 0 15.847364 2.788903 2.363316 252 1 0 15.847364 1.011093 2.363316 253 6 0 16.806504 1.899998 4.095801 254 1 0 17.807852 1.899998 3.651607 255 1 0 16.705581 1.012762 4.728395 256 1 0 16.705581 2.787234 4.728395 257 6 0 11.443185 1.899998 7.173110 258 1 0 12.039889 1.012636 7.405960 259 1 0 10.553522 1.899998 7.812119 260 1 0 12.039889 2.787360 7.405960 261 8 0 -7.230149 1.899998 -4.932243 262 8 0 -9.475807 1.899998 -3.641150 263 8 0 -7.262474 1.899998 4.914495 264 8 0 -9.499699 1.899998 3.608075 265 6 0 -10.769751 1.899998 2.960950 266 1 0 -10.861214 1.011138 2.319635 267 1 0 -10.861214 2.788858 2.319635 268 6 0 -6.072626 1.899998 5.699815 269 1 0 -5.469596 1.011186 5.463404 270 1 0 -5.469596 2.788810 5.463404 271 6 0 -11.834221 1.899998 4.044410 272 1 0 -11.738535 1.012741 4.677817 273 1 0 -12.831948 1.899998 3.592147 274 1 0 -11.738535 2.787255 4.677817 275 6 0 -6.490964 1.899998 7.160036 276 1 0 -5.605934 1.899998 7.805564 277 1 0 -7.089347 1.012711 7.388716 278 1 0 -7.089347 2.787285 7.388716 279 6 0 -10.750680 1.899998 -3.003822 280 1 0 -10.847361 2.788903 -2.363316 281 1 0 -10.847361 1.011093 -2.363316 282 6 0 -11.806501 1.899998 -4.095801 283 1 0 -11.705578 2.787234 -4.728395 284 1 0 -12.807849 1.899998 -3.651607 285 1 0 -11.705578 1.012762 -4.728395 286 6 0 -6.034622 1.899998 -5.710256 287 1 0 -5.433386 1.011214 -5.469795 288 1 0 -5.433386 2.788782 -5.469795 289 6 0 -6.443183 1.899998 -7.173110 290 1 0 -5.553520 1.899998 -7.812119 291 1 0 -7.039886 2.787360 -7.405960 292 1 0 -7.039886 1.012636 -7.405960 293 8 0 2.382613 1.899998 -6.301507 294 8 0 2.617389 1.899998 6.301507 295 6 0 1.430329 1.899998 7.093780 296 1 0 0.826408 1.011256 6.860877 297 1 0 0.826408 2.788740 6.860877 298 6 0 1.855258 1.899998 8.551979 299 1 0 2.454186 1.012434 8.778670 300 1 0 0.973219 1.899998 9.201459 301 1 0 2.454186 2.787562 8.778670 302 6 0 3.569674 1.899998 -7.093780 303 1 0 4.173595 2.788740 -6.860877 304 1 0 4.173595 1.011256 -6.860877 305 6 0 3.144745 1.899998 -8.551979 306 1 0 4.026783 1.899998 -9.201459 307 1 0 2.545817 2.787562 -8.778670 308 1 0 2.545817 1.012434 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.8 long axis 5.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745604 -1.899997 -2.140381 2 6 0 -3.968740 -1.899997 -2.835913 3 6 0 -3.963959 -1.899997 -4.238706 4 6 0 -2.752204 -1.899997 -4.941665 5 6 0 -1.536804 -1.899997 -4.252764 6 6 0 -1.532700 -1.899997 -2.840662 7 6 0 -0.302728 -1.899997 -2.120620 8 1 0 -8.613055 -1.899997 -2.457635 9 6 0 -8.653540 -1.899997 -1.375914 10 6 0 -8.661913 -1.899997 1.382692 11 6 0 -9.896018 -1.899997 -0.713356 12 6 0 -7.430336 -1.899997 -0.708299 13 6 0 -7.434506 -1.899997 0.722555 14 6 0 -9.900343 -1.899997 0.712430 15 1 0 -8.628645 -1.899997 2.464721 16 6 0 -11.159119 -1.899997 -1.446231 17 6 0 -13.607987 -1.899997 -2.865938 18 6 0 -11.190693 -1.899997 -2.863997 19 6 0 -12.385075 -1.899997 -0.739702 20 6 0 -13.591521 -1.899997 -1.484508 21 6 0 -12.373407 -1.899997 -3.576081 22 1 0 -10.262046 -1.899997 -3.415872 23 1 0 -14.538174 -1.899997 -0.964070 24 6 0 -12.389637 -1.899997 0.722172 25 6 0 -12.397158 -1.899997 3.558416 26 6 0 -13.600962 -1.899997 1.458963 27 6 0 -11.168373 -1.899997 1.436867 28 6 0 -11.209629 -1.899997 2.854438 29 6 0 -13.626860 -1.899997 2.840232 30 1 0 -14.544023 -1.899997 0.932137 31 1 0 -10.284437 -1.899997 3.412182 32 6 0 -6.217140 -1.899997 -1.449183 33 6 0 -5.194361 -1.899997 -2.107839 34 6 0 -6.224159 -1.899997 1.467957 35 6 0 -5.197276 -1.899997 2.120620 36 6 0 -3.967304 -1.899997 2.840662 37 6 0 -1.536045 -1.899997 4.238706 38 6 0 -3.963200 -1.899997 4.252764 39 6 0 -2.754400 -1.899997 2.140381 40 6 0 -1.531264 -1.899997 2.835913 41 6 0 -2.747800 -1.899997 4.941665 42 1 0 -4.910229 -1.899997 4.777153 43 1 0 -2.757843 -1.899997 1.058210 44 1 0 -0.606333 -1.899997 4.796620 45 1 0 -2.742161 -1.899997 -1.058210 46 1 0 -4.893671 -1.899997 -4.796620 47 1 0 -0.589775 -1.899997 -4.777153 48 6 0 0.724155 -1.899997 -1.467957 49 6 0 -0.305643 -1.899997 2.107839 50 6 0 0.717136 -1.899997 1.449183 51 6 0 1.934502 -1.899997 -0.722555 52 6 0 4.396014 -1.899997 0.713356 53 6 0 1.930332 -1.899997 0.708299 54 6 0 3.161909 -1.899997 -1.382692 55 6 0 4.400339 -1.899997 -0.712430 56 6 0 3.153536 -1.899997 1.375914 57 1 0 3.128641 -1.899997 -2.464721 58 1 0 3.113051 -1.899997 2.457635 59 6 0 5.668369 -1.899997 -1.436867 60 6 0 8.126856 -1.899997 -2.840232 61 6 0 6.889633 -1.899997 -0.722172 62 6 0 5.709625 -1.899997 -2.854438 63 6 0 6.897154 -1.899997 -3.558416 64 6 0 8.100958 -1.899997 -1.458963 65 1 0 4.784433 -1.899997 -3.412182 66 1 0 9.044019 -1.899997 -0.932137 67 6 0 5.659115 -1.899997 1.446231 68 6 0 8.107983 -1.899997 2.865938 69 6 0 5.690689 -1.899997 2.863997 70 6 0 6.885071 -1.899997 0.739702 71 6 0 8.091517 -1.899997 1.484508 72 6 0 6.873403 -1.899997 3.576081 73 1 0 4.762042 -1.899997 3.415872 74 1 0 9.038170 -1.899997 0.964070 75 8 0 9.249699 -1.899997 -3.608075 76 8 0 7.012474 -1.899997 -4.914495 77 6 0 5.822625 -1.899997 -5.699815 78 1 0 5.219596 -1.011185 -5.463404 79 1 0 5.219596 -2.788809 -5.463404 80 6 0 6.240963 -1.899997 -7.160036 81 1 0 6.839346 -2.787284 -7.388716 82 1 0 6.839346 -1.012710 -7.388716 83 1 0 5.355933 -1.899997 -7.805564 84 6 0 10.519751 -1.899997 -2.960950 85 1 0 10.611214 -2.788857 -2.319635 86 1 0 10.611214 -1.011137 -2.319635 87 6 0 11.584221 -1.899997 -4.044410 88 1 0 12.581948 -1.899997 -3.592147 89 1 0 11.488535 -1.012740 -4.677817 90 1 0 11.488535 -2.787254 -4.677817 91 8 0 6.980148 -1.899997 4.932243 92 8 0 9.225806 -1.899997 3.641150 93 6 0 5.784621 -1.899997 5.710256 94 1 0 5.183385 -2.788781 5.469795 95 1 0 5.183385 -1.011213 5.469795 96 6 0 10.500679 -1.899997 3.003822 97 1 0 10.597360 -1.011092 2.363316 98 1 0 10.597360 -2.788902 2.363316 99 6 0 11.556500 -1.899997 4.095801 100 1 0 12.557849 -1.899997 3.651607 101 1 0 11.455577 -2.787233 4.728395 102 1 0 11.455577 -1.012761 4.728395 103 6 0 6.193182 -1.899997 7.173110 104 1 0 6.789886 -2.787359 7.405960 105 1 0 5.303519 -1.899997 7.812119 106 1 0 6.789886 -1.012635 7.405960 107 8 0 -12.480152 -1.899997 -4.932243 108 8 0 -14.725810 -1.899997 -3.641150 109 8 0 -12.512478 -1.899997 4.914495 110 8 0 -14.749703 -1.899997 3.608074 111 6 0 -16.019755 -1.899997 2.960950 112 1 0 -16.111218 -2.788857 2.319635 113 1 0 -16.111218 -1.011137 2.319635 114 6 0 -11.322629 -1.899997 5.699815 115 1 0 -10.719600 -2.788809 5.463404 116 1 0 -10.719600 -1.011185 5.463404 117 6 0 -17.084225 -1.899997 4.044410 118 1 0 -16.988539 -2.787254 4.677817 119 1 0 -18.081952 -1.899997 3.592147 120 1 0 -16.988539 -1.012740 4.677817 121 6 0 -11.740967 -1.899997 7.160036 122 1 0 -10.855937 -1.899997 7.805564 123 1 0 -12.339350 -2.787284 7.388716 124 1 0 -12.339350 -1.012710 7.388716 125 6 0 -16.000683 -1.899997 -3.003822 126 1 0 -16.097364 -1.011092 -2.363316 127 1 0 -16.097364 -2.788902 -2.363316 128 6 0 -17.056504 -1.899997 -4.095801 129 1 0 -16.955581 -1.012761 -4.728395 130 1 0 -18.057853 -1.899997 -3.651607 131 1 0 -16.955581 -2.787233 -4.728395 132 6 0 -11.284625 -1.899997 -5.710256 133 1 0 -10.683389 -2.788781 -5.469795 134 1 0 -10.683389 -1.011213 -5.469795 135 6 0 -11.693186 -1.899997 -7.173110 136 1 0 -10.803523 -1.899997 -7.812119 137 1 0 -12.289890 -1.012635 -7.405960 138 1 0 -12.289890 -2.787359 -7.405960 139 8 0 -2.867390 -1.899997 -6.301507 140 8 0 -2.632614 -1.899997 6.301507 141 6 0 -3.819674 -1.899997 7.093780 142 1 0 -4.423595 -2.788739 6.860877 143 1 0 -4.423595 -1.011255 6.860877 144 6 0 -3.394746 -1.899997 8.551979 145 1 0 -2.795818 -2.787561 8.778670 146 1 0 -4.276784 -1.899997 9.201459 147 1 0 -2.795818 -1.012433 8.778670 148 6 0 -1.680330 -1.899997 -7.093780 149 1 0 -1.076409 -1.011255 -6.860877 150 1 0 -1.076409 -2.788739 -6.860877 151 6 0 -2.105258 -1.899997 -8.551979 152 1 0 -1.223220 -1.899997 -9.201459 153 1 0 -2.704186 -1.012433 -8.778670 154 1 0 -2.704186 -2.787561 -8.778670 155 6 0 2.754400 1.899997 -2.140381 156 6 0 1.531264 1.899997 -2.835913 157 6 0 1.536045 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2.457635 213 6 0 11.168373 1.899997 -1.436867 214 6 0 13.626860 1.899997 -2.840232 215 6 0 12.389637 1.899997 -0.722172 216 6 0 11.209629 1.899997 -2.854438 217 6 0 12.397158 1.899997 -3.558416 218 6 0 13.600962 1.899997 -1.458963 219 1 0 10.284437 1.899997 -3.412182 220 1 0 14.544023 1.899997 -0.932137 221 6 0 11.159119 1.899997 1.446231 222 6 0 13.607987 1.899997 2.865938 223 6 0 11.190693 1.899997 2.863997 224 6 0 12.385075 1.899997 0.739702 225 6 0 13.591521 1.899997 1.484508 226 6 0 12.373407 1.899997 3.576081 227 1 0 10.262046 1.899997 3.415872 228 1 0 14.538174 1.899997 0.964070 229 8 0 14.749703 1.899997 -3.608074 230 8 0 12.512478 1.899997 -4.914495 231 6 0 11.322629 1.899997 -5.699815 232 1 0 10.719600 2.788809 -5.463404 233 1 0 10.719600 1.011185 -5.463404 234 6 0 11.740967 1.899997 -7.160036 235 1 0 12.339350 1.012710 -7.388716 236 1 0 12.339350 2.787284 -7.388716 237 1 0 10.855937 1.899997 -7.805564 238 6 0 16.019755 1.899997 -2.960950 239 1 0 16.111218 1.011137 -2.319635 240 1 0 16.111218 2.788857 -2.319635 241 6 0 17.084225 1.899997 -4.044410 242 1 0 18.081952 1.899997 -3.592147 243 1 0 16.988539 2.787254 -4.677817 244 1 0 16.988539 1.012740 -4.677817 245 8 0 12.480152 1.899997 4.932243 246 8 0 14.725810 1.899997 3.641150 247 6 0 11.284625 1.899997 5.710256 248 1 0 10.683389 1.011213 5.469795 249 1 0 10.683389 2.788781 5.469795 250 6 0 16.000683 1.899997 3.003822 251 1 0 16.097364 2.788902 2.363316 252 1 0 16.097364 1.011092 2.363316 253 6 0 17.056504 1.899997 4.095801 254 1 0 18.057853 1.899997 3.651607 255 1 0 16.955581 1.012761 4.728395 256 1 0 16.955581 2.787233 4.728395 257 6 0 11.693186 1.899997 7.173110 258 1 0 12.289890 1.012635 7.405960 259 1 0 10.803523 1.899997 7.812119 260 1 0 12.289890 2.787359 7.405960 261 8 0 -6.980148 1.899997 -4.932243 262 8 0 -9.225806 1.899997 -3.641150 263 8 0 -7.012474 1.899997 4.914495 264 8 0 -9.249699 1.899997 3.608075 265 6 0 -10.519751 1.899997 2.960950 266 1 0 -10.611214 1.011137 2.319635 267 1 0 -10.611214 2.788857 2.319635 268 6 0 -5.822625 1.899997 5.699815 269 1 0 -5.219596 1.011185 5.463404 270 1 0 -5.219596 2.788809 5.463404 271 6 0 -11.584221 1.899997 4.044410 272 1 0 -11.488535 1.012740 4.677817 273 1 0 -12.581948 1.899997 3.592147 274 1 0 -11.488535 2.787254 4.677817 275 6 0 -6.240963 1.899997 7.160036 276 1 0 -5.355933 1.899997 7.805564 277 1 0 -6.839346 1.012710 7.388716 278 1 0 -6.839346 2.787284 7.388716 279 6 0 -10.500679 1.899997 -3.003822 280 1 0 -10.597360 2.788902 -2.363316 281 1 0 -10.597360 1.011092 -2.363316 282 6 0 -11.556500 1.899997 -4.095801 283 1 0 -11.455577 2.787233 -4.728395 284 1 0 -12.557849 1.899997 -3.651607 285 1 0 -11.455577 1.012761 -4.728395 286 6 0 -5.784621 1.899997 -5.710256 287 1 0 -5.183385 1.011213 -5.469795 288 1 0 -5.183385 2.788781 -5.469795 289 6 0 -6.193182 1.899997 -7.173110 290 1 0 -5.303519 1.899997 -7.812119 291 1 0 -6.789886 2.787359 -7.405960 292 1 0 -6.789886 1.012635 -7.405960 293 8 0 2.632614 1.899997 -6.301507 294 8 0 2.867390 1.899997 6.301507 295 6 0 1.680330 1.899997 7.093780 296 1 0 1.076409 1.011255 6.860877 297 1 0 1.076409 2.788739 6.860877 298 6 0 2.105258 1.899997 8.551979 299 1 0 2.704186 1.012433 8.778670 300 1 0 1.223220 1.899997 9.201459 301 1 0 2.704186 2.787561 8.778670 302 6 0 3.819674 1.899997 -7.093780 303 1 0 4.423595 2.788739 -6.860877 304 1 0 4.423595 1.011255 -6.860877 305 6 0 3.394746 1.899997 -8.551979 306 1 0 4.276784 1.899997 -9.201459 307 1 0 2.795818 2.787561 -8.778670 308 1 0 2.795818 1.012433 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.8 long axis 6.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995604 -1.899997 -2.140381 2 6 0 -4.218740 -1.899997 -2.835913 3 6 0 -4.213959 -1.899997 -4.238706 4 6 0 -3.002204 -1.899997 -4.941665 5 6 0 -1.786804 -1.899997 -4.252764 6 6 0 -1.782699 -1.899997 -2.840662 7 6 0 -0.552728 -1.899997 -2.120620 8 1 0 -8.863055 -1.899997 -2.457635 9 6 0 -8.903540 -1.899997 -1.375914 10 6 0 -8.911913 -1.899997 1.382692 11 6 0 -10.146018 -1.899997 -0.713356 12 6 0 -7.680335 -1.899997 -0.708299 13 6 0 -7.684506 -1.899997 0.722555 14 6 0 -10.150343 -1.899997 0.712430 15 1 0 -8.878645 -1.899997 2.464721 16 6 0 -11.409119 -1.899997 -1.446231 17 6 0 -13.857986 -1.899997 -2.865938 18 6 0 -11.440693 -1.899997 -2.863997 19 6 0 -12.635074 -1.899997 -0.739702 20 6 0 -13.841520 -1.899997 -1.484508 21 6 0 -12.623407 -1.899997 -3.576081 22 1 0 -10.512045 -1.899997 -3.415872 23 1 0 -14.788174 -1.899997 -0.964070 24 6 0 -12.639637 -1.899997 0.722172 25 6 0 -12.647157 -1.899997 3.558416 26 6 0 -13.850962 -1.899997 1.458963 27 6 0 -11.418373 -1.899997 1.436867 28 6 0 -11.459629 -1.899997 2.854438 29 6 0 -13.876860 -1.899997 2.840232 30 1 0 -14.794023 -1.899997 0.932137 31 1 0 -10.534437 -1.899997 3.412182 32 6 0 -6.467140 -1.899997 -1.449183 33 6 0 -5.444361 -1.899997 -2.107839 34 6 0 -6.474159 -1.899997 1.467957 35 6 0 -5.447276 -1.899997 2.120620 36 6 0 -4.217304 -1.899997 2.840662 37 6 0 -1.786044 -1.899997 4.238706 38 6 0 -4.213200 -1.899997 4.252764 39 6 0 -3.004399 -1.899997 2.140381 40 6 0 -1.781264 -1.899997 2.835913 41 6 0 -2.997799 -1.899997 4.941665 42 1 0 -5.160228 -1.899997 4.777153 43 1 0 -3.007843 -1.899997 1.058210 44 1 0 -0.856332 -1.899997 4.796620 45 1 0 -2.992160 -1.899997 -1.058210 46 1 0 -5.143671 -1.899997 -4.796620 47 1 0 -0.839775 -1.899997 -4.777153 48 6 0 0.474156 -1.899997 -1.467957 49 6 0 -0.555643 -1.899997 2.107839 50 6 0 0.467137 -1.899997 1.449183 51 6 0 1.684502 -1.899997 -0.722555 52 6 0 4.146015 -1.899997 0.713356 53 6 0 1.680332 -1.899997 0.708299 54 6 0 2.911909 -1.899997 -1.382692 55 6 0 4.150339 -1.899997 -0.712430 56 6 0 2.903536 -1.899997 1.375914 57 1 0 2.878641 -1.899997 -2.464721 58 1 0 2.863051 -1.899997 2.457635 59 6 0 5.418370 -1.899997 -1.436867 60 6 0 7.876856 -1.899997 -2.840232 61 6 0 6.639633 -1.899997 -0.722172 62 6 0 5.459625 -1.899997 -2.854438 63 6 0 6.647154 -1.899997 -3.558416 64 6 0 7.850958 -1.899997 -1.458963 65 1 0 4.534433 -1.899997 -3.412182 66 1 0 8.794019 -1.899997 -0.932137 67 6 0 5.409115 -1.899997 1.446231 68 6 0 7.857983 -1.899997 2.865938 69 6 0 5.440689 -1.899997 2.863997 70 6 0 6.635071 -1.899997 0.739702 71 6 0 7.841517 -1.899997 1.484508 72 6 0 6.623403 -1.899997 3.576081 73 1 0 4.512042 -1.899997 3.415872 74 1 0 8.788171 -1.899997 0.964070 75 8 0 8.999699 -1.899997 -3.608075 76 8 0 6.762474 -1.899997 -4.914495 77 6 0 5.572626 -1.899997 -5.699815 78 1 0 4.969596 -1.011185 -5.463404 79 1 0 4.969596 -2.788809 -5.463404 80 6 0 5.990964 -1.899997 -7.160036 81 1 0 6.589346 -2.787284 -7.388716 82 1 0 6.589346 -1.012710 -7.388716 83 1 0 5.105933 -1.899997 -7.805564 84 6 0 10.269751 -1.899997 -2.960950 85 1 0 10.361214 -2.788857 -2.319635 86 1 0 10.361214 -1.011137 -2.319635 87 6 0 11.334221 -1.899997 -4.044410 88 1 0 12.331948 -1.899997 -3.592147 89 1 0 11.238535 -1.012740 -4.677817 90 1 0 11.238535 -2.787254 -4.677817 91 8 0 6.730148 -1.899997 4.932243 92 8 0 8.975806 -1.899997 3.641150 93 6 0 5.534621 -1.899997 5.710256 94 1 0 4.933385 -2.788781 5.469795 95 1 0 4.933385 -1.011213 5.469795 96 6 0 10.250680 -1.899997 3.003822 97 1 0 10.347361 -1.011092 2.363316 98 1 0 10.347361 -2.788902 2.363316 99 6 0 11.306501 -1.899997 4.095801 100 1 0 12.307849 -1.899997 3.651607 101 1 0 11.205578 -2.787233 4.728395 102 1 0 11.205578 -1.012761 4.728395 103 6 0 5.943182 -1.899997 7.173110 104 1 0 6.539886 -2.787359 7.405960 105 1 0 5.053519 -1.899997 7.812119 106 1 0 6.539886 -1.012635 7.405960 107 8 0 -12.730152 -1.899997 -4.932243 108 8 0 -14.975810 -1.899997 -3.641150 109 8 0 -12.762477 -1.899997 4.914495 110 8 0 -14.999702 -1.899997 3.608074 111 6 0 -16.269755 -1.899997 2.960950 112 1 0 -16.361217 -2.788857 2.319635 113 1 0 -16.361217 -1.011137 2.319635 114 6 0 -11.572629 -1.899997 5.699815 115 1 0 -10.969599 -2.788809 5.463404 116 1 0 -10.969599 -1.011185 5.463404 117 6 0 -17.334224 -1.899997 4.044410 118 1 0 -17.238538 -2.787254 4.677817 119 1 0 -18.331951 -1.899997 3.592147 120 1 0 -17.238538 -1.012740 4.677817 121 6 0 -11.990967 -1.899997 7.160036 122 1 0 -11.105937 -1.899997 7.805564 123 1 0 -12.589350 -2.787284 7.388716 124 1 0 -12.589350 -1.012710 7.388716 125 6 0 -16.250683 -1.899997 -3.003822 126 1 0 -16.347364 -1.011092 -2.363316 127 1 0 -16.347364 -2.788902 -2.363316 128 6 0 -17.306504 -1.899997 -4.095801 129 1 0 -17.205581 -1.012761 -4.728395 130 1 0 -18.307852 -1.899997 -3.651607 131 1 0 -17.205581 -2.787233 -4.728395 132 6 0 -11.534625 -1.899997 -5.710256 133 1 0 -10.933389 -2.788781 -5.469795 134 1 0 -10.933389 -1.011213 -5.469795 135 6 0 -11.943186 -1.899997 -7.173110 136 1 0 -11.053523 -1.899997 -7.812119 137 1 0 -12.539889 -1.012635 -7.405960 138 1 0 -12.539889 -2.787359 -7.405960 139 8 0 -3.117390 -1.899997 -6.301507 140 8 0 -2.882614 -1.899997 6.301507 141 6 0 -4.069674 -1.899997 7.093780 142 1 0 -4.673595 -2.788739 6.860877 143 1 0 -4.673595 -1.011255 6.860877 144 6 0 -3.644746 -1.899997 8.551979 145 1 0 -3.045818 -2.787561 8.778670 146 1 0 -4.526784 -1.899997 9.201459 147 1 0 -3.045818 -1.012433 8.778670 148 6 0 -1.930329 -1.899997 -7.093780 149 1 0 -1.326408 -1.011255 -6.860877 150 1 0 -1.326408 -2.788739 -6.860877 151 6 0 -2.355258 -1.899997 -8.551979 152 1 0 -1.473220 -1.899997 -9.201459 153 1 0 -2.954186 -1.012433 -8.778670 154 1 0 -2.954186 -2.787561 -8.778670 155 6 0 3.004399 1.899997 -2.140381 156 6 0 1.781264 1.899997 -2.835913 157 6 0 1.786044 1.899997 -4.238706 158 6 0 2.997799 1.899997 -4.941665 159 6 0 4.213200 1.899997 -4.252764 160 6 0 4.217304 1.899997 -2.840662 161 6 0 5.447276 1.899997 -2.120620 162 1 0 -2.863051 1.899997 -2.457635 163 6 0 -2.903536 1.899997 -1.375914 164 6 0 -2.911909 1.899997 1.382692 165 6 0 -4.146015 1.899997 -0.713356 166 6 0 -1.680332 1.899997 -0.708299 167 6 0 -1.684502 1.899997 0.722555 168 6 0 -4.150339 1.899997 0.712430 169 1 0 -2.878641 1.899997 2.464721 170 6 0 -5.409115 1.899997 -1.446231 171 6 0 -7.857983 1.899997 -2.865938 172 6 0 -5.440689 1.899997 -2.863997 173 6 0 -6.635071 1.899997 -0.739702 174 6 0 -7.841517 1.899997 -1.484508 175 6 0 -6.623403 1.899997 -3.576081 176 1 0 -4.512042 1.899997 -3.415872 177 1 0 -8.788171 1.899997 -0.964070 178 6 0 -6.639633 1.899997 0.722172 179 6 0 -6.647154 1.899997 3.558416 180 6 0 -7.850958 1.899997 1.458963 181 6 0 -5.418370 1.899997 1.436867 182 6 0 -5.459625 1.899997 2.854438 183 6 0 -7.876856 1.899997 2.840232 184 1 0 -8.794019 1.899997 0.932137 185 1 0 -4.534433 1.899997 3.412182 186 6 0 -0.467137 1.899997 -1.449183 187 6 0 0.555643 1.899997 -2.107839 188 6 0 -0.474156 1.899997 1.467957 189 6 0 0.552728 1.899997 2.120620 190 6 0 1.782699 1.899997 2.840662 191 6 0 4.213959 1.899997 4.238706 192 6 0 1.786804 1.899997 4.252764 193 6 0 2.995604 1.899997 2.140381 194 6 0 4.218740 1.899997 2.835913 195 6 0 3.002204 1.899997 4.941665 196 1 0 0.839775 1.899997 4.777153 197 1 0 2.992160 1.899997 1.058210 198 1 0 5.143671 1.899997 4.796620 199 1 0 3.007843 1.899997 -1.058210 200 1 0 0.856332 1.899997 -4.796620 201 1 0 5.160228 1.899997 -4.777153 202 6 0 6.474159 1.899997 -1.467957 203 6 0 5.444361 1.899997 2.107839 204 6 0 6.467140 1.899997 1.449183 205 6 0 7.684506 1.899997 -0.722555 206 6 0 10.146018 1.899997 0.713356 207 6 0 7.680335 1.899997 0.708299 208 6 0 8.911913 1.899997 -1.382692 209 6 0 10.150343 1.899997 -0.712430 210 6 0 8.903540 1.899997 1.375914 211 1 0 8.878645 1.899997 -2.464721 212 1 0 8.863055 1.899997 2.457635 213 6 0 11.418373 1.899997 -1.436867 214 6 0 13.876860 1.899997 -2.840232 215 6 0 12.639637 1.899997 -0.722172 216 6 0 11.459629 1.899997 -2.854438 217 6 0 12.647157 1.899997 -3.558416 218 6 0 13.850962 1.899997 -1.458963 219 1 0 10.534437 1.899997 -3.412182 220 1 0 14.794023 1.899997 -0.932137 221 6 0 11.409119 1.899997 1.446231 222 6 0 13.857986 1.899997 2.865938 223 6 0 11.440693 1.899997 2.863997 224 6 0 12.635074 1.899997 0.739702 225 6 0 13.841520 1.899997 1.484508 226 6 0 12.623407 1.899997 3.576081 227 1 0 10.512045 1.899997 3.415872 228 1 0 14.788174 1.899997 0.964070 229 8 0 14.999702 1.899997 -3.608074 230 8 0 12.762477 1.899997 -4.914495 231 6 0 11.572629 1.899997 -5.699815 232 1 0 10.969599 2.788809 -5.463404 233 1 0 10.969599 1.011185 -5.463404 234 6 0 11.990967 1.899997 -7.160036 235 1 0 12.589350 1.012710 -7.388716 236 1 0 12.589350 2.787284 -7.388716 237 1 0 11.105937 1.899997 -7.805564 238 6 0 16.269755 1.899997 -2.960950 239 1 0 16.361217 1.011137 -2.319635 240 1 0 16.361217 2.788857 -2.319635 241 6 0 17.334224 1.899997 -4.044410 242 1 0 18.331951 1.899997 -3.592147 243 1 0 17.238538 2.787254 -4.677817 244 1 0 17.238538 1.012740 -4.677817 245 8 0 12.730152 1.899997 4.932243 246 8 0 14.975810 1.899997 3.641150 247 6 0 11.534625 1.899997 5.710256 248 1 0 10.933389 1.011213 5.469795 249 1 0 10.933389 2.788781 5.469795 250 6 0 16.250683 1.899997 3.003822 251 1 0 16.347364 2.788902 2.363316 252 1 0 16.347364 1.011092 2.363316 253 6 0 17.306504 1.899997 4.095801 254 1 0 18.307852 1.899997 3.651607 255 1 0 17.205581 1.012761 4.728395 256 1 0 17.205581 2.787233 4.728395 257 6 0 11.943186 1.899997 7.173110 258 1 0 12.539889 1.012635 7.405960 259 1 0 11.053523 1.899997 7.812119 260 1 0 12.539889 2.787359 7.405960 261 8 0 -6.730148 1.899997 -4.932243 262 8 0 -8.975806 1.899997 -3.641150 263 8 0 -6.762474 1.899997 4.914495 264 8 0 -8.999699 1.899997 3.608075 265 6 0 -10.269751 1.899997 2.960950 266 1 0 -10.361214 1.011137 2.319635 267 1 0 -10.361214 2.788857 2.319635 268 6 0 -5.572626 1.899997 5.699815 269 1 0 -4.969596 1.011185 5.463404 270 1 0 -4.969596 2.788809 5.463404 271 6 0 -11.334221 1.899997 4.044410 272 1 0 -11.238535 1.012740 4.677817 273 1 0 -12.331948 1.899997 3.592147 274 1 0 -11.238535 2.787254 4.677817 275 6 0 -5.990964 1.899997 7.160036 276 1 0 -5.105933 1.899997 7.805564 277 1 0 -6.589346 1.012710 7.388716 278 1 0 -6.589346 2.787284 7.388716 279 6 0 -10.250680 1.899997 -3.003822 280 1 0 -10.347361 2.788902 -2.363316 281 1 0 -10.347361 1.011092 -2.363316 282 6 0 -11.306501 1.899997 -4.095801 283 1 0 -11.205578 2.787233 -4.728395 284 1 0 -12.307849 1.899997 -3.651607 285 1 0 -11.205578 1.012761 -4.728395 286 6 0 -5.534621 1.899997 -5.710256 287 1 0 -4.933385 1.011213 -5.469795 288 1 0 -4.933385 2.788781 -5.469795 289 6 0 -5.943182 1.899997 -7.173110 290 1 0 -5.053519 1.899997 -7.812119 291 1 0 -6.539886 2.787359 -7.405960 292 1 0 -6.539886 1.012635 -7.405960 293 8 0 2.882614 1.899997 -6.301507 294 8 0 3.117390 1.899997 6.301507 295 6 0 1.930329 1.899997 7.093780 296 1 0 1.326408 1.011255 6.860877 297 1 0 1.326408 2.788739 6.860877 298 6 0 2.355258 1.899997 8.551979 299 1 0 2.954186 1.012433 8.778670 300 1 0 1.473220 1.899997 9.201459 301 1 0 2.954186 2.787561 8.778670 302 6 0 4.069674 1.899997 -7.093780 303 1 0 4.673595 2.788739 -6.860877 304 1 0 4.673595 1.011255 -6.860877 305 6 0 3.644746 1.899997 -8.551979 306 1 0 4.526784 1.899997 -9.201459 307 1 0 3.045818 2.787561 -8.778670 308 1 0 3.045818 1.012433 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.9 long axis 0.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140320 -0.016833 1.950000 2 6 0 -2.842946 1.202241 1.950000 3 6 0 -4.245688 1.189310 1.950000 4 6 0 -4.941595 -0.026509 1.950000 5 6 0 -4.245643 -1.237886 1.950000 6 6 0 -2.833541 -1.233786 1.950000 7 6 0 -2.106366 -2.459554 1.950000 8 1 0 -2.491658 5.848675 1.950000 9 6 0 -1.410191 5.895444 1.950000 10 6 0 1.348320 5.919845 1.950000 11 6 0 -0.754863 7.141751 1.950000 12 6 0 -0.735480 4.676139 1.950000 13 6 0 0.695325 4.688623 1.950000 14 6 0 0.670874 7.154359 1.950000 15 1 0 2.430524 5.892864 1.950000 16 6 0 -1.495064 8.400572 1.950000 17 6 0 -2.928976 10.841150 1.950000 18 6 0 -2.912989 8.423908 1.950000 19 6 0 -0.795670 9.630612 1.950000 20 6 0 -1.547473 10.832710 1.950000 21 6 0 -3.631933 9.602465 1.950000 22 1 0 -3.459460 7.492070 1.950000 23 1 0 -1.032544 11.782372 1.950000 24 6 0 0.666153 9.643668 1.950000 25 6 0 3.502305 9.667668 1.950000 26 6 0 1.395894 10.859254 1.950000 27 6 0 1.387932 8.426578 1.950000 28 6 0 2.805239 8.476069 1.950000 29 6 0 2.776988 10.893176 1.950000 30 1 0 0.863597 11.799238 1.950000 31 1 0 3.368349 7.554133 1.950000 32 6 0 -1.469303 3.458660 1.950000 33 6 0 -2.122006 2.432071 1.950000 34 6 0 1.447747 3.482628 1.950000 35 6 0 2.106366 2.459554 1.950000 36 6 0 2.833541 1.233786 1.950000 37 6 0 4.245688 -1.189310 1.950000 38 6 0 4.245643 1.237886 1.950000 39 6 0 2.140320 0.016833 1.950000 40 6 0 2.842946 -1.202241 1.950000 41 6 0 4.941595 0.026509 1.950000 42 1 0 4.764522 2.187946 1.950000 43 1 0 1.058147 0.013990 1.950000 44 1 0 4.808994 -2.115764 1.950000 45 1 0 -1.058147 -0.013990 1.950000 46 1 0 -4.808994 2.115764 1.950000 47 1 0 -4.764522 -2.187946 1.950000 48 6 0 -1.447747 -3.482628 1.950000 49 6 0 2.122006 -2.432071 1.950000 50 6 0 1.469303 -3.458660 1.950000 51 6 0 -0.695325 -4.688623 1.950000 52 6 0 0.754863 -7.141751 1.950000 53 6 0 0.735480 -4.676139 1.950000 54 6 0 -1.348320 -5.919845 1.950000 55 6 0 -0.670874 -7.154359 1.950000 56 6 0 1.410191 -5.895444 1.950000 57 1 0 -2.430524 -5.892864 1.950000 58 1 0 2.491658 -5.848675 1.950000 59 6 0 -1.387932 -8.426578 1.950000 60 6 0 -2.776988 -10.893176 1.950000 61 6 0 -0.666153 -9.643668 1.950000 62 6 0 -2.805239 -8.476069 1.950000 63 6 0 -3.502305 -9.667668 1.950000 64 6 0 -1.395894 -10.859254 1.950000 65 1 0 -3.368349 -7.554133 1.950000 66 1 0 -0.863597 -11.799238 1.950000 67 6 0 1.495064 -8.400572 1.950000 68 6 0 2.928976 -10.841150 1.950000 69 6 0 2.912989 -8.423908 1.950000 70 6 0 0.795670 -9.630612 1.950000 71 6 0 1.547473 -10.832710 1.950000 72 6 0 3.631933 -9.602465 1.950000 73 1 0 3.459460 -7.492070 1.950000 74 1 0 1.032544 -11.782372 1.950000 75 8 0 -3.538294 -12.020461 1.950000 76 8 0 -4.857691 -9.790865 1.950000 77 6 0 -5.649911 -8.605599 1.950000 78 1 0 -5.417007 -8.001206 1.061188 79 1 0 -5.417007 -8.001206 2.838812 80 6 0 -7.107676 -9.032414 1.950000 81 1 0 -7.332876 -9.632115 2.837287 82 1 0 -7.332876 -9.632115 1.062713 83 1 0 -7.758336 -8.151149 1.950000 84 6 0 -2.883802 -13.286732 1.950000 85 1 0 -2.241966 -13.374467 2.838860 86 1 0 -2.241966 -13.374467 1.061140 87 6 0 -3.961058 -14.357479 1.950000 88 1 0 -3.503007 -15.352562 1.950000 89 1 0 -4.595011 -14.265475 1.062743 90 1 0 -4.595011 -14.265475 2.837257 91 8 0 4.988693 -9.701329 1.950000 92 8 0 3.710670 -11.954451 1.950000 93 6 0 5.759747 -8.501302 1.950000 94 1 0 5.515797 -7.901473 2.838784 95 1 0 5.515797 -7.901473 1.061216 96 6 0 3.080759 -13.233005 1.950000 97 1 0 2.440826 -13.333406 1.061095 98 1 0 2.440826 -13.333406 2.838905 99 6 0 4.178854 -14.282464 1.950000 100 1 0 3.740485 -15.286376 1.950000 101 1 0 4.810851 -14.177867 2.837236 102 1 0 4.810851 -14.177867 1.062764 103 6 0 7.224949 -8.901357 1.950000 104 1 0 7.461262 -9.496697 2.837362 105 1 0 7.858779 -8.007996 1.950000 106 1 0 7.461262 -9.496697 1.062638 107 8 0 -4.988693 9.701329 1.950000 108 8 0 -3.710670 11.954451 1.950000 109 8 0 4.857691 9.790865 1.950000 110 8 0 3.538294 12.020461 1.950000 111 6 0 2.883802 13.286732 1.950000 112 1 0 2.241966 13.374467 2.838860 113 1 0 2.241966 13.374467 1.061140 114 6 0 5.649911 8.605599 1.950000 115 1 0 5.417007 8.001206 2.838812 116 1 0 5.417007 8.001206 1.061188 117 6 0 3.961058 14.357479 1.950000 118 1 0 4.595011 14.265475 2.837257 119 1 0 3.503007 15.352562 1.950000 120 1 0 4.595011 14.265475 1.062743 121 6 0 7.107676 9.032414 1.950000 122 1 0 7.758336 8.151149 1.950000 123 1 0 7.332876 9.632115 2.837287 124 1 0 7.332876 9.632115 1.062713 125 6 0 -3.080759 13.233005 1.950000 126 1 0 -2.440826 13.333406 1.061095 127 1 0 -2.440826 13.333406 2.838905 128 6 0 -4.178854 14.282464 1.950000 129 1 0 -4.810851 14.177867 1.062764 130 1 0 -3.740485 15.286376 1.950000 131 1 0 -4.810851 14.177867 2.837236 132 6 0 -5.759747 8.501302 1.950000 133 1 0 -5.515797 7.901473 2.838784 134 1 0 -5.515797 7.901473 1.061216 135 6 0 -7.224949 8.901357 1.950000 136 1 0 -7.858779 8.007996 1.950000 137 1 0 -7.461262 9.496697 1.062638 138 1 0 -7.461262 9.496697 2.837362 139 8 0 -6.302082 0.080774 1.950000 140 8 0 6.302082 -0.080774 1.950000 141 6 0 7.087446 1.110870 1.950000 142 1 0 6.851037 1.713427 2.838742 143 1 0 6.851037 1.713427 1.061258 144 6 0 8.548088 0.694421 1.950000 145 1 0 8.778255 0.096820 2.837564 146 1 0 9.192433 1.580218 1.950000 147 1 0 8.778255 0.096820 1.062436 148 6 0 -7.087446 -1.110870 1.950000 149 1 0 -6.851037 -1.713427 1.061258 150 1 0 -6.851037 -1.713427 2.838742 151 6 0 -8.548088 -0.694421 1.950000 152 1 0 -9.192433 -1.580218 1.950000 153 1 0 -8.778255 -0.096820 1.062436 154 1 0 -8.778255 -0.096820 2.837564 155 6 0 -2.140320 -0.016833 -1.950000 156 6 0 -2.842946 1.202241 -1.950000 157 6 0 -4.245688 1.189310 -1.950000 158 6 0 -4.941595 -0.026509 -1.950000 159 6 0 -4.245643 -1.237886 -1.950000 160 6 0 -2.833541 -1.233786 -1.950000 161 6 0 -2.106366 -2.459554 -1.950000 162 1 0 -2.491658 5.848675 -1.950000 163 6 0 -1.410191 5.895444 -1.950000 164 6 0 1.348320 5.919845 -1.950000 165 6 0 -0.754863 7.141751 -1.950000 166 6 0 -0.735480 4.676139 -1.950000 167 6 0 0.695325 4.688623 -1.950000 168 6 0 0.670874 7.154359 -1.950000 169 1 0 2.430524 5.892864 -1.950000 170 6 0 -1.495064 8.400572 -1.950000 171 6 0 -2.928976 10.841150 -1.950000 172 6 0 -2.912989 8.423908 -1.950000 173 6 0 -0.795670 9.630612 -1.950000 174 6 0 -1.547473 10.832710 -1.950000 175 6 0 -3.631933 9.602465 -1.950000 176 1 0 -3.459460 7.492070 -1.950000 177 1 0 -1.032544 11.782372 -1.950000 178 6 0 0.666153 9.643668 -1.950000 179 6 0 3.502305 9.667668 -1.950000 180 6 0 1.395894 10.859254 -1.950000 181 6 0 1.387932 8.426578 -1.950000 182 6 0 2.805239 8.476069 -1.950000 183 6 0 2.776988 10.893176 -1.950000 184 1 0 0.863597 11.799238 -1.950000 185 1 0 3.368349 7.554133 -1.950000 186 6 0 -1.469303 3.458660 -1.950000 187 6 0 -2.122006 2.432071 -1.950000 188 6 0 1.447747 3.482628 -1.950000 189 6 0 2.106366 2.459554 -1.950000 190 6 0 2.833541 1.233786 -1.950000 191 6 0 4.245688 -1.189310 -1.950000 192 6 0 4.245643 1.237886 -1.950000 193 6 0 2.140320 0.016833 -1.950000 194 6 0 2.842946 -1.202241 -1.950000 195 6 0 4.941595 0.026509 -1.950000 196 1 0 4.764522 2.187946 -1.950000 197 1 0 1.058147 0.013990 -1.950000 198 1 0 4.808994 -2.115764 -1.950000 199 1 0 -1.058147 -0.013990 -1.950000 200 1 0 -4.808994 2.115764 -1.950000 201 1 0 -4.764522 -2.187946 -1.950000 202 6 0 -1.447747 -3.482628 -1.950000 203 6 0 2.122006 -2.432071 -1.950000 204 6 0 1.469303 -3.458660 -1.950000 205 6 0 -0.695325 -4.688623 -1.950000 206 6 0 0.754863 -7.141751 -1.950000 207 6 0 0.735480 -4.676139 -1.950000 208 6 0 -1.348320 -5.919845 -1.950000 209 6 0 -0.670874 -7.154359 -1.950000 210 6 0 1.410191 -5.895444 -1.950000 211 1 0 -2.430524 -5.892864 -1.950000 212 1 0 2.491658 -5.848675 -1.950000 213 6 0 -1.387932 -8.426578 -1.950000 214 6 0 -2.776988 -10.893176 -1.950000 215 6 0 -0.666153 -9.643668 -1.950000 216 6 0 -2.805239 -8.476069 -1.950000 217 6 0 -3.502305 -9.667668 -1.950000 218 6 0 -1.395894 -10.859254 -1.950000 219 1 0 -3.368349 -7.554133 -1.950000 220 1 0 -0.863597 -11.799238 -1.950000 221 6 0 1.495064 -8.400572 -1.950000 222 6 0 2.928976 -10.841150 -1.950000 223 6 0 2.912989 -8.423908 -1.950000 224 6 0 0.795670 -9.630612 -1.950000 225 6 0 1.547473 -10.832710 -1.950000 226 6 0 3.631933 -9.602465 -1.950000 227 1 0 3.459460 -7.492070 -1.950000 228 1 0 1.032544 -11.782372 -1.950000 229 8 0 -3.538294 -12.020461 -1.950000 230 8 0 -4.857691 -9.790865 -1.950000 231 6 0 -5.649911 -8.605599 -1.950000 232 1 0 -5.417007 -8.001206 -2.838812 233 1 0 -5.417007 -8.001206 -1.061188 234 6 0 -7.107676 -9.032414 -1.950000 235 1 0 -7.332876 -9.632115 -1.062713 236 1 0 -7.332876 -9.632115 -2.837287 237 1 0 -7.758336 -8.151149 -1.950000 238 6 0 -2.883802 -13.286732 -1.950000 239 1 0 -2.241966 -13.374467 -1.061140 240 1 0 -2.241966 -13.374467 -2.838860 241 6 0 -3.961058 -14.357479 -1.950000 242 1 0 -3.503007 -15.352562 -1.950000 243 1 0 -4.595011 -14.265475 -2.837257 244 1 0 -4.595011 -14.265475 -1.062743 245 8 0 4.988693 -9.701329 -1.950000 246 8 0 3.710670 -11.954451 -1.950000 247 6 0 5.759747 -8.501302 -1.950000 248 1 0 5.515797 -7.901473 -1.061216 249 1 0 5.515797 -7.901473 -2.838784 250 6 0 3.080759 -13.233005 -1.950000 251 1 0 2.440826 -13.333406 -2.838905 252 1 0 2.440826 -13.333406 -1.061095 253 6 0 4.178854 -14.282464 -1.950000 254 1 0 3.740485 -15.286376 -1.950000 255 1 0 4.810851 -14.177867 -1.062764 256 1 0 4.810851 -14.177867 -2.837236 257 6 0 7.224949 -8.901357 -1.950000 258 1 0 7.461262 -9.496697 -1.062638 259 1 0 7.858779 -8.007996 -1.950000 260 1 0 7.461262 -9.496697 -2.837362 261 8 0 -4.988693 9.701329 -1.950000 262 8 0 -3.710670 11.954451 -1.950000 263 8 0 4.857691 9.790865 -1.950000 264 8 0 3.538294 12.020461 -1.950000 265 6 0 2.883802 13.286732 -1.950000 266 1 0 2.241966 13.374467 -1.061140 267 1 0 2.241966 13.374467 -2.838860 268 6 0 5.649911 8.605599 -1.950000 269 1 0 5.417007 8.001206 -1.061188 270 1 0 5.417007 8.001206 -2.838812 271 6 0 3.961058 14.357479 -1.950000 272 1 0 4.595011 14.265475 -1.062743 273 1 0 3.503007 15.352562 -1.950000 274 1 0 4.595011 14.265475 -2.837257 275 6 0 7.107676 9.032414 -1.950000 276 1 0 7.758336 8.151149 -1.950000 277 1 0 7.332876 9.632115 -1.062713 278 1 0 7.332876 9.632115 -2.837287 279 6 0 -3.080759 13.233005 -1.950000 280 1 0 -2.440826 13.333406 -2.838905 281 1 0 -2.440826 13.333406 -1.061095 282 6 0 -4.178854 14.282464 -1.950000 283 1 0 -4.810851 14.177867 -2.837236 284 1 0 -3.740485 15.286376 -1.950000 285 1 0 -4.810851 14.177867 -1.062764 286 6 0 -5.759747 8.501302 -1.950000 287 1 0 -5.515797 7.901473 -1.061216 288 1 0 -5.515797 7.901473 -2.838784 289 6 0 -7.224949 8.901357 -1.950000 290 1 0 -7.858779 8.007996 -1.950000 291 1 0 -7.461262 9.496697 -2.837362 292 1 0 -7.461262 9.496697 -1.062638 293 8 0 -6.302082 0.080774 -1.950000 294 8 0 6.302082 -0.080774 -1.950000 295 6 0 7.087446 1.110870 -1.950000 296 1 0 6.851037 1.713427 -1.061258 297 1 0 6.851037 1.713427 -2.838742 298 6 0 8.548088 0.694421 -1.950000 299 1 0 8.778255 0.096820 -1.062436 300 1 0 9.192433 1.580218 -1.950000 301 1 0 8.778255 0.096820 -2.837564 302 6 0 -7.087446 -1.110870 -1.950000 303 1 0 -6.851037 -1.713427 -2.838742 304 1 0 -6.851037 -1.713427 -1.061258 305 6 0 -8.548088 -0.694421 -1.950000 306 1 0 -9.192433 -1.580218 -1.950000 307 1 0 -8.778255 -0.096820 -2.837564 308 1 0 -8.778255 -0.096820 -1.062436 --------------------------------------------------------------------- TpmP2Tp dimer 3.9 long axis 0.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245604 -1.950000 -2.140381 2 6 0 -1.468739 -1.950000 -2.835913 3 6 0 -1.463959 -1.950000 -4.238706 4 6 0 -0.252204 -1.950000 -4.941665 5 6 0 0.963196 -1.950000 -4.252764 6 6 0 0.967301 -1.950000 -2.840662 7 6 0 2.197273 -1.950000 -2.120620 8 1 0 -6.113055 -1.950000 -2.457635 9 6 0 -6.153539 -1.950000 -1.375914 10 6 0 -6.161913 -1.950000 1.382692 11 6 0 -7.396018 -1.950000 -0.713356 12 6 0 -4.930335 -1.950000 -0.708299 13 6 0 -4.934505 -1.950000 0.722555 14 6 0 -7.400342 -1.950000 0.712430 15 1 0 -6.128644 -1.950000 2.464721 16 6 0 -8.659119 -1.950000 -1.446231 17 6 0 -11.107986 -1.950000 -2.865938 18 6 0 -8.690692 -1.950000 -2.863997 19 6 0 -9.885074 -1.950000 -0.739702 20 6 0 -11.091520 -1.950000 -1.484508 21 6 0 -9.873406 -1.950000 -3.576081 22 1 0 -7.762045 -1.950000 -3.415872 23 1 0 -12.038174 -1.950000 -0.964070 24 6 0 -9.889637 -1.950000 0.722172 25 6 0 -9.897157 -1.950000 3.558416 26 6 0 -11.100962 -1.950000 1.458963 27 6 0 -8.668373 -1.950000 1.436867 28 6 0 -8.709628 -1.950000 2.854438 29 6 0 -11.126859 -1.950000 2.840232 30 1 0 -12.044023 -1.950000 0.932137 31 1 0 -7.784437 -1.950000 3.412182 32 6 0 -3.717140 -1.950000 -1.449183 33 6 0 -2.694360 -1.950000 -2.107839 34 6 0 -3.724159 -1.950000 1.467957 35 6 0 -2.697276 -1.950000 2.120620 36 6 0 -1.467304 -1.950000 2.840662 37 6 0 0.963956 -1.950000 4.238706 38 6 0 -1.463199 -1.950000 4.252764 39 6 0 -0.254399 -1.950000 2.140381 40 6 0 0.968737 -1.950000 2.835913 41 6 0 -0.247799 -1.950000 4.941665 42 1 0 -2.410228 -1.950000 4.777153 43 1 0 -0.257843 -1.950000 1.058210 44 1 0 1.893668 -1.950000 4.796620 45 1 0 -0.242160 -1.950000 -1.058210 46 1 0 -2.393671 -1.950000 -4.796620 47 1 0 1.910225 -1.950000 -4.777153 48 6 0 3.224156 -1.950000 -1.467957 49 6 0 2.194357 -1.950000 2.107839 50 6 0 3.217137 -1.950000 1.449183 51 6 0 4.434502 -1.950000 -0.722555 52 6 0 6.896015 -1.950000 0.713356 53 6 0 4.430332 -1.950000 0.708299 54 6 0 5.661910 -1.950000 -1.382692 55 6 0 6.900339 -1.950000 -0.712430 56 6 0 5.653536 -1.950000 1.375914 57 1 0 5.628641 -1.950000 -2.464721 58 1 0 5.613052 -1.950000 2.457635 59 6 0 8.168370 -1.950000 -1.436867 60 6 0 10.626856 -1.950000 -2.840232 61 6 0 9.389634 -1.950000 -0.722172 62 6 0 8.209626 -1.950000 -2.854438 63 6 0 9.397154 -1.950000 -3.558416 64 6 0 10.600959 -1.950000 -1.458963 65 1 0 7.284434 -1.950000 -3.412182 66 1 0 11.544020 -1.950000 -0.932137 67 6 0 8.159116 -1.950000 1.446231 68 6 0 10.607983 -1.950000 2.865938 69 6 0 8.190689 -1.950000 2.863997 70 6 0 9.385071 -1.950000 0.739702 71 6 0 10.591517 -1.950000 1.484508 72 6 0 9.373403 -1.950000 3.576081 73 1 0 7.262042 -1.950000 3.415872 74 1 0 11.538171 -1.950000 0.964070 75 8 0 11.749699 -1.950000 -3.608075 76 8 0 9.512474 -1.950000 -4.914495 77 6 0 8.322626 -1.950000 -5.699815 78 1 0 7.719596 -1.061188 -5.463404 79 1 0 7.719596 -2.838812 -5.463404 80 6 0 8.740964 -1.950000 -7.160036 81 1 0 9.339347 -2.837287 -7.388716 82 1 0 9.339347 -1.062713 -7.388716 83 1 0 7.855933 -1.950000 -7.805564 84 6 0 13.019751 -1.950000 -2.960950 85 1 0 13.111214 -2.838860 -2.319635 86 1 0 13.111214 -1.061140 -2.319635 87 6 0 14.084221 -1.950000 -4.044410 88 1 0 15.081948 -1.950000 -3.592147 89 1 0 13.988535 -1.062743 -4.677817 90 1 0 13.988535 -2.837257 -4.677817 91 8 0 9.480149 -1.950000 4.932243 92 8 0 11.725807 -1.950000 3.641150 93 6 0 8.284621 -1.950000 5.710256 94 1 0 7.683386 -2.838784 5.469795 95 1 0 7.683386 -1.061216 5.469795 96 6 0 13.000680 -1.950000 3.003822 97 1 0 13.097361 -1.061095 2.363316 98 1 0 13.097361 -2.838905 2.363316 99 6 0 14.056501 -1.950000 4.095801 100 1 0 15.057849 -1.950000 3.651607 101 1 0 13.955578 -2.837236 4.728395 102 1 0 13.955578 -1.062764 4.728395 103 6 0 8.693183 -1.950000 7.173110 104 1 0 9.289886 -2.837362 7.405960 105 1 0 7.803520 -1.950000 7.812119 106 1 0 9.289886 -1.062638 7.405960 107 8 0 -9.980151 -1.950000 -4.932243 108 8 0 -12.225810 -1.950000 -3.641150 109 8 0 -10.012477 -1.950000 4.914495 110 8 0 -12.249702 -1.950000 3.608074 111 6 0 -13.519754 -1.950000 2.960950 112 1 0 -13.611217 -2.838860 2.319635 113 1 0 -13.611217 -1.061140 2.319635 114 6 0 -8.822629 -1.950000 5.699815 115 1 0 -8.219599 -2.838812 5.463404 116 1 0 -8.219599 -1.061188 5.463404 117 6 0 -14.584224 -1.950000 4.044410 118 1 0 -14.488538 -2.837257 4.677817 119 1 0 -15.581951 -1.950000 3.592147 120 1 0 -14.488538 -1.062743 4.677817 121 6 0 -9.240967 -1.950000 7.160036 122 1 0 -8.355936 -1.950000 7.805564 123 1 0 -9.839349 -2.837287 7.388716 124 1 0 -9.839349 -1.062713 7.388716 125 6 0 -13.500683 -1.950000 -3.003822 126 1 0 -13.597364 -1.061095 -2.363316 127 1 0 -13.597364 -2.838905 -2.363316 128 6 0 -14.556504 -1.950000 -4.095801 129 1 0 -14.455581 -1.062764 -4.728395 130 1 0 -15.557852 -1.950000 -3.651607 131 1 0 -14.455581 -2.837236 -4.728395 132 6 0 -8.784624 -1.950000 -5.710256 133 1 0 -8.183389 -2.838784 -5.469795 134 1 0 -8.183389 -1.061216 -5.469795 135 6 0 -9.193186 -1.950000 -7.173110 136 1 0 -8.303523 -1.950000 -7.812119 137 1 0 -9.789889 -1.062638 -7.405960 138 1 0 -9.789889 -2.837362 -7.405960 139 8 0 -0.367389 -1.950000 -6.301507 140 8 0 -0.132613 -1.950000 6.301507 141 6 0 -1.319674 -1.950000 7.093780 142 1 0 -1.923595 -2.838742 6.860877 143 1 0 -1.923595 -1.061258 6.860877 144 6 0 -0.894745 -1.950000 8.551979 145 1 0 -0.295817 -2.837564 8.778670 146 1 0 -1.776783 -1.950000 9.201459 147 1 0 -0.295817 -1.062436 8.778670 148 6 0 0.819671 -1.950000 -7.093780 149 1 0 1.423592 -1.061258 -6.860877 150 1 0 1.423592 -2.838742 -6.860877 151 6 0 0.394742 -1.950000 -8.551979 152 1 0 1.276781 -1.950000 -9.201459 153 1 0 -0.204186 -1.062436 -8.778670 154 1 0 -0.204186 -2.837564 -8.778670 155 6 0 0.254399 1.950000 -2.140381 156 6 0 -0.968737 1.950000 -2.835913 157 6 0 -0.963956 1.950000 -4.238706 158 6 0 0.247799 1.950000 -4.941665 159 6 0 1.463199 1.950000 -4.252764 160 6 0 1.467304 1.950000 -2.840662 161 6 0 2.697276 1.950000 -2.120620 162 1 0 -5.613052 1.950000 -2.457635 163 6 0 -5.653536 1.950000 -1.375914 164 6 0 -5.661910 1.950000 1.382692 165 6 0 -6.896015 1.950000 -0.713356 166 6 0 -4.430332 1.950000 -0.708299 167 6 0 -4.434502 1.950000 0.722555 168 6 0 -6.900339 1.950000 0.712430 169 1 0 -5.628641 1.950000 2.464721 170 6 0 -8.159116 1.950000 -1.446231 171 6 0 -10.607983 1.950000 -2.865938 172 6 0 -8.190689 1.950000 -2.863997 173 6 0 -9.385071 1.950000 -0.739702 174 6 0 -10.591517 1.950000 -1.484508 175 6 0 -9.373403 1.950000 -3.576081 176 1 0 -7.262042 1.950000 -3.415872 177 1 0 -11.538171 1.950000 -0.964070 178 6 0 -9.389634 1.950000 0.722172 179 6 0 -9.397154 1.950000 3.558416 180 6 0 -10.600959 1.950000 1.458963 181 6 0 -8.168370 1.950000 1.436867 182 6 0 -8.209626 1.950000 2.854438 183 6 0 -10.626856 1.950000 2.840232 184 1 0 -11.544020 1.950000 0.932137 185 1 0 -7.284434 1.950000 3.412182 186 6 0 -3.217137 1.950000 -1.449183 187 6 0 -2.194357 1.950000 -2.107839 188 6 0 -3.224156 1.950000 1.467957 189 6 0 -2.197273 1.950000 2.120620 190 6 0 -0.967301 1.950000 2.840662 191 6 0 1.463959 1.950000 4.238706 192 6 0 -0.963196 1.950000 4.252764 193 6 0 0.245604 1.950000 2.140381 194 6 0 1.468739 1.950000 2.835913 195 6 0 0.252204 1.950000 4.941665 196 1 0 -1.910225 1.950000 4.777153 197 1 0 0.242160 1.950000 1.058210 198 1 0 2.393671 1.950000 4.796620 199 1 0 0.257843 1.950000 -1.058210 200 1 0 -1.893668 1.950000 -4.796620 201 1 0 2.410228 1.950000 -4.777153 202 6 0 3.724159 1.950000 -1.467957 203 6 0 2.694360 1.950000 2.107839 204 6 0 3.717140 1.950000 1.449183 205 6 0 4.934505 1.950000 -0.722555 206 6 0 7.396018 1.950000 0.713356 207 6 0 4.930335 1.950000 0.708299 208 6 0 6.161913 1.950000 -1.382692 209 6 0 7.400342 1.950000 -0.712430 210 6 0 6.153539 1.950000 1.375914 211 1 0 6.128644 1.950000 -2.464721 212 1 0 6.113055 1.950000 2.457635 213 6 0 8.668373 1.950000 -1.436867 214 6 0 11.126859 1.950000 -2.840232 215 6 0 9.889637 1.950000 -0.722172 216 6 0 8.709628 1.950000 -2.854438 217 6 0 9.897157 1.950000 -3.558416 218 6 0 11.100962 1.950000 -1.458963 219 1 0 7.784437 1.950000 -3.412182 220 1 0 12.044023 1.950000 -0.932137 221 6 0 8.659119 1.950000 1.446231 222 6 0 11.107986 1.950000 2.865938 223 6 0 8.690692 1.950000 2.863997 224 6 0 9.885074 1.950000 0.739702 225 6 0 11.091520 1.950000 1.484508 226 6 0 9.873406 1.950000 3.576081 227 1 0 7.762045 1.950000 3.415872 228 1 0 12.038174 1.950000 0.964070 229 8 0 12.249702 1.950000 -3.608074 230 8 0 10.012477 1.950000 -4.914495 231 6 0 8.822629 1.950000 -5.699815 232 1 0 8.219599 2.838812 -5.463404 233 1 0 8.219599 1.061188 -5.463404 234 6 0 9.240967 1.950000 -7.160036 235 1 0 9.839349 1.062713 -7.388716 236 1 0 9.839349 2.837287 -7.388716 237 1 0 8.355936 1.950000 -7.805564 238 6 0 13.519754 1.950000 -2.960950 239 1 0 13.611217 1.061140 -2.319635 240 1 0 13.611217 2.838860 -2.319635 241 6 0 14.584224 1.950000 -4.044410 242 1 0 15.581951 1.950000 -3.592147 243 1 0 14.488538 2.837257 -4.677817 244 1 0 14.488538 1.062743 -4.677817 245 8 0 9.980151 1.950000 4.932243 246 8 0 12.225810 1.950000 3.641150 247 6 0 8.784624 1.950000 5.710256 248 1 0 8.183389 1.061216 5.469795 249 1 0 8.183389 2.838784 5.469795 250 6 0 13.500683 1.950000 3.003822 251 1 0 13.597364 2.838905 2.363316 252 1 0 13.597364 1.061095 2.363316 253 6 0 14.556504 1.950000 4.095801 254 1 0 15.557852 1.950000 3.651607 255 1 0 14.455581 1.062764 4.728395 256 1 0 14.455581 2.837236 4.728395 257 6 0 9.193186 1.950000 7.173110 258 1 0 9.789889 1.062638 7.405960 259 1 0 8.303523 1.950000 7.812119 260 1 0 9.789889 2.837362 7.405960 261 8 0 -9.480149 1.950000 -4.932243 262 8 0 -11.725807 1.950000 -3.641150 263 8 0 -9.512474 1.950000 4.914495 264 8 0 -11.749699 1.950000 3.608075 265 6 0 -13.019751 1.950000 2.960950 266 1 0 -13.111214 1.061140 2.319635 267 1 0 -13.111214 2.838860 2.319635 268 6 0 -8.322626 1.950000 5.699815 269 1 0 -7.719596 1.061188 5.463404 270 1 0 -7.719596 2.838812 5.463404 271 6 0 -14.084221 1.950000 4.044410 272 1 0 -13.988535 1.062743 4.677817 273 1 0 -15.081948 1.950000 3.592147 274 1 0 -13.988535 2.837257 4.677817 275 6 0 -8.740964 1.950000 7.160036 276 1 0 -7.855933 1.950000 7.805564 277 1 0 -9.339347 1.062713 7.388716 278 1 0 -9.339347 2.837287 7.388716 279 6 0 -13.000680 1.950000 -3.003822 280 1 0 -13.097361 2.838905 -2.363316 281 1 0 -13.097361 1.061095 -2.363316 282 6 0 -14.056501 1.950000 -4.095801 283 1 0 -13.955578 2.837236 -4.728395 284 1 0 -15.057849 1.950000 -3.651607 285 1 0 -13.955578 1.062764 -4.728395 286 6 0 -8.284621 1.950000 -5.710256 287 1 0 -7.683386 1.061216 -5.469795 288 1 0 -7.683386 2.838784 -5.469795 289 6 0 -8.693183 1.950000 -7.173110 290 1 0 -7.803520 1.950000 -7.812119 291 1 0 -9.289886 2.837362 -7.405960 292 1 0 -9.289886 1.062638 -7.405960 293 8 0 0.132613 1.950000 -6.301507 294 8 0 0.367389 1.950000 6.301507 295 6 0 -0.819671 1.950000 7.093780 296 1 0 -1.423592 1.061258 6.860877 297 1 0 -1.423592 2.838742 6.860877 298 6 0 -0.394742 1.950000 8.551979 299 1 0 0.204186 1.062436 8.778670 300 1 0 -1.276781 1.950000 9.201459 301 1 0 0.204186 2.837564 8.778670 302 6 0 1.319674 1.950000 -7.093780 303 1 0 1.923595 2.838742 -6.860877 304 1 0 1.923595 1.061258 -6.860877 305 6 0 0.894745 1.950000 -8.551979 306 1 0 1.776783 1.950000 -9.201459 307 1 0 0.295817 2.837564 -8.778670 308 1 0 0.295817 1.062436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.9 long axis 1.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495602 -1.950000 -2.140381 2 6 0 -1.718738 -1.950000 -2.835913 3 6 0 -1.713958 -1.950000 -4.238706 4 6 0 -0.502203 -1.950000 -4.941665 5 6 0 0.713198 -1.950000 -4.252764 6 6 0 0.717302 -1.950000 -2.840662 7 6 0 1.947274 -1.950000 -2.120620 8 1 0 -6.363053 -1.950000 -2.457635 9 6 0 -6.403538 -1.950000 -1.375914 10 6 0 -6.411911 -1.950000 1.382692 11 6 0 -7.646017 -1.950000 -0.713356 12 6 0 -5.180334 -1.950000 -0.708299 13 6 0 -5.184504 -1.950000 0.722555 14 6 0 -7.650341 -1.950000 0.712430 15 1 0 -6.378643 -1.950000 2.464721 16 6 0 -8.909117 -1.950000 -1.446231 17 6 0 -11.357985 -1.950000 -2.865938 18 6 0 -8.940691 -1.950000 -2.863997 19 6 0 -10.135073 -1.950000 -0.739702 20 6 0 -11.341519 -1.950000 -1.484508 21 6 0 -10.123405 -1.950000 -3.576081 22 1 0 -8.012044 -1.950000 -3.415872 23 1 0 -12.288172 -1.950000 -0.964070 24 6 0 -10.139635 -1.950000 0.722172 25 6 0 -10.147156 -1.950000 3.558416 26 6 0 -11.350960 -1.950000 1.458963 27 6 0 -8.918372 -1.950000 1.436867 28 6 0 -8.959627 -1.950000 2.854438 29 6 0 -11.376858 -1.950000 2.840232 30 1 0 -12.294021 -1.950000 0.932137 31 1 0 -8.034435 -1.950000 3.412182 32 6 0 -3.967139 -1.950000 -1.449183 33 6 0 -2.944359 -1.950000 -2.107839 34 6 0 -3.974158 -1.950000 1.467957 35 6 0 -2.947274 -1.950000 2.120620 36 6 0 -1.717303 -1.950000 2.840662 37 6 0 0.713957 -1.950000 4.238706 38 6 0 -1.713198 -1.950000 4.252764 39 6 0 -0.504398 -1.950000 2.140381 40 6 0 0.718738 -1.950000 2.835913 41 6 0 -0.497798 -1.950000 4.941665 42 1 0 -2.660227 -1.950000 4.777153 43 1 0 -0.507842 -1.950000 1.058210 44 1 0 1.643669 -1.950000 4.796620 45 1 0 -0.492159 -1.950000 -1.058210 46 1 0 -2.643669 -1.950000 -4.796620 47 1 0 1.660226 -1.950000 -4.777153 48 6 0 2.974157 -1.950000 -1.467957 49 6 0 1.944359 -1.950000 2.107839 50 6 0 2.967138 -1.950000 1.449183 51 6 0 4.184504 -1.950000 -0.722555 52 6 0 6.646016 -1.950000 0.713356 53 6 0 4.180334 -1.950000 0.708299 54 6 0 5.411911 -1.950000 -1.382692 55 6 0 6.650341 -1.950000 -0.712430 56 6 0 5.403538 -1.950000 1.375914 57 1 0 5.378643 -1.950000 -2.464721 58 1 0 5.363053 -1.950000 2.457635 59 6 0 7.918371 -1.950000 -1.436867 60 6 0 10.376858 -1.950000 -2.840232 61 6 0 9.139635 -1.950000 -0.722172 62 6 0 7.959627 -1.950000 -2.854438 63 6 0 9.147156 -1.950000 -3.558416 64 6 0 10.350960 -1.950000 -1.458963 65 1 0 7.034435 -1.950000 -3.412182 66 1 0 11.294021 -1.950000 -0.932137 67 6 0 7.909117 -1.950000 1.446231 68 6 0 10.357984 -1.950000 2.865938 69 6 0 7.940691 -1.950000 2.863997 70 6 0 9.135072 -1.950000 0.739702 71 6 0 10.341518 -1.950000 1.484508 72 6 0 9.123405 -1.950000 3.576081 73 1 0 7.012043 -1.950000 3.415872 74 1 0 11.288172 -1.950000 0.964070 75 8 0 11.499700 -1.950000 -3.608075 76 8 0 9.262476 -1.950000 -4.914495 77 6 0 8.072627 -1.950000 -5.699815 78 1 0 7.469597 -1.061188 -5.463404 79 1 0 7.469597 -2.838812 -5.463404 80 6 0 8.490965 -1.950000 -7.160036 81 1 0 9.089348 -2.837287 -7.388716 82 1 0 9.089348 -1.062713 -7.388716 83 1 0 7.605935 -1.950000 -7.805564 84 6 0 12.769753 -1.950000 -2.960950 85 1 0 12.861215 -2.838860 -2.319635 86 1 0 12.861215 -1.061140 -2.319635 87 6 0 13.834222 -1.950000 -4.044410 88 1 0 14.831949 -1.950000 -3.592147 89 1 0 13.738536 -1.062743 -4.677817 90 1 0 13.738536 -2.837257 -4.677817 91 8 0 9.230150 -1.950000 4.932243 92 8 0 11.475808 -1.950000 3.641150 93 6 0 8.034623 -1.950000 5.710256 94 1 0 7.433387 -2.838784 5.469795 95 1 0 7.433387 -1.061216 5.469795 96 6 0 12.750681 -1.950000 3.003822 97 1 0 12.847362 -1.061095 2.363316 98 1 0 12.847362 -2.838905 2.363316 99 6 0 13.806502 -1.950000 4.095801 100 1 0 14.807850 -1.950000 3.651607 101 1 0 13.705579 -2.837236 4.728395 102 1 0 13.705579 -1.062764 4.728395 103 6 0 8.443184 -1.950000 7.173110 104 1 0 9.039887 -2.837362 7.405960 105 1 0 7.553521 -1.950000 7.812119 106 1 0 9.039887 -1.062638 7.405960 107 8 0 -10.230150 -1.950000 -4.932243 108 8 0 -12.475808 -1.950000 -3.641150 109 8 0 -10.262476 -1.950000 4.914495 110 8 0 -12.499701 -1.950000 3.608074 111 6 0 -13.769753 -1.950000 2.960950 112 1 0 -13.861216 -2.838860 2.319635 113 1 0 -13.861216 -1.061140 2.319635 114 6 0 -9.072628 -1.950000 5.699815 115 1 0 -8.469598 -2.838812 5.463404 116 1 0 -8.469598 -1.061188 5.463404 117 6 0 -14.834223 -1.950000 4.044410 118 1 0 -14.738537 -2.837257 4.677817 119 1 0 -15.831950 -1.950000 3.592147 120 1 0 -14.738537 -1.062743 4.677817 121 6 0 -9.490966 -1.950000 7.160036 122 1 0 -8.605935 -1.950000 7.805564 123 1 0 -10.089348 -2.837287 7.388716 124 1 0 -10.089348 -1.062713 7.388716 125 6 0 -13.750682 -1.950000 -3.003822 126 1 0 -13.847363 -1.061095 -2.363316 127 1 0 -13.847363 -2.838905 -2.363316 128 6 0 -14.806503 -1.950000 -4.095801 129 1 0 -14.705580 -1.062764 -4.728395 130 1 0 -15.807851 -1.950000 -3.651607 131 1 0 -14.705580 -2.837236 -4.728395 132 6 0 -9.034623 -1.950000 -5.710256 133 1 0 -8.433387 -2.838784 -5.469795 134 1 0 -8.433387 -1.061216 -5.469795 135 6 0 -9.443184 -1.950000 -7.173110 136 1 0 -8.553521 -1.950000 -7.812119 137 1 0 -10.039888 -1.062638 -7.405960 138 1 0 -10.039888 -2.837362 -7.405960 139 8 0 -0.617388 -1.950000 -6.301507 140 8 0 -0.382612 -1.950000 6.301507 141 6 0 -1.569672 -1.950000 7.093780 142 1 0 -2.173594 -2.838742 6.860877 143 1 0 -2.173594 -1.061258 6.860877 144 6 0 -1.144744 -1.950000 8.551979 145 1 0 -0.545816 -2.837564 8.778670 146 1 0 -2.026782 -1.950000 9.201459 147 1 0 -0.545816 -1.062436 8.778670 148 6 0 0.569672 -1.950000 -7.093780 149 1 0 1.173593 -1.061258 -6.860877 150 1 0 1.173593 -2.838742 -6.860877 151 6 0 0.144744 -1.950000 -8.551979 152 1 0 1.026782 -1.950000 -9.201459 153 1 0 -0.454184 -1.062436 -8.778670 154 1 0 -0.454184 -2.837564 -8.778670 155 6 0 0.504398 1.950000 -2.140381 156 6 0 -0.718738 1.950000 -2.835913 157 6 0 -0.713957 1.950000 -4.238706 158 6 0 0.497798 1.950000 -4.941665 159 6 0 1.713198 1.950000 -4.252764 160 6 0 1.717303 1.950000 -2.840662 161 6 0 2.947274 1.950000 -2.120620 162 1 0 -5.363053 1.950000 -2.457635 163 6 0 -5.403538 1.950000 -1.375914 164 6 0 -5.411911 1.950000 1.382692 165 6 0 -6.646016 1.950000 -0.713356 166 6 0 -4.180334 1.950000 -0.708299 167 6 0 -4.184504 1.950000 0.722555 168 6 0 -6.650341 1.950000 0.712430 169 1 0 -5.378643 1.950000 2.464721 170 6 0 -7.909117 1.950000 -1.446231 171 6 0 -10.357984 1.950000 -2.865938 172 6 0 -7.940691 1.950000 -2.863997 173 6 0 -9.135072 1.950000 -0.739702 174 6 0 -10.341518 1.950000 -1.484508 175 6 0 -9.123405 1.950000 -3.576081 176 1 0 -7.012043 1.950000 -3.415872 177 1 0 -11.288172 1.950000 -0.964070 178 6 0 -9.139635 1.950000 0.722172 179 6 0 -9.147156 1.950000 3.558416 180 6 0 -10.350960 1.950000 1.458963 181 6 0 -7.918371 1.950000 1.436867 182 6 0 -7.959627 1.950000 2.854438 183 6 0 -10.376858 1.950000 2.840232 184 1 0 -11.294021 1.950000 0.932137 185 1 0 -7.034435 1.950000 3.412182 186 6 0 -2.967138 1.950000 -1.449183 187 6 0 -1.944359 1.950000 -2.107839 188 6 0 -2.974157 1.950000 1.467957 189 6 0 -1.947274 1.950000 2.120620 190 6 0 -0.717302 1.950000 2.840662 191 6 0 1.713958 1.950000 4.238706 192 6 0 -0.713198 1.950000 4.252764 193 6 0 0.495602 1.950000 2.140381 194 6 0 1.718738 1.950000 2.835913 195 6 0 0.502203 1.950000 4.941665 196 1 0 -1.660226 1.950000 4.777153 197 1 0 0.492159 1.950000 1.058210 198 1 0 2.643669 1.950000 4.796620 199 1 0 0.507842 1.950000 -1.058210 200 1 0 -1.643669 1.950000 -4.796620 201 1 0 2.660227 1.950000 -4.777153 202 6 0 3.974158 1.950000 -1.467957 203 6 0 2.944359 1.950000 2.107839 204 6 0 3.967139 1.950000 1.449183 205 6 0 5.184504 1.950000 -0.722555 206 6 0 7.646017 1.950000 0.713356 207 6 0 5.180334 1.950000 0.708299 208 6 0 6.411911 1.950000 -1.382692 209 6 0 7.650341 1.950000 -0.712430 210 6 0 6.403538 1.950000 1.375914 211 1 0 6.378643 1.950000 -2.464721 212 1 0 6.363053 1.950000 2.457635 213 6 0 8.918372 1.950000 -1.436867 214 6 0 11.376858 1.950000 -2.840232 215 6 0 10.139635 1.950000 -0.722172 216 6 0 8.959627 1.950000 -2.854438 217 6 0 10.147156 1.950000 -3.558416 218 6 0 11.350960 1.950000 -1.458963 219 1 0 8.034435 1.950000 -3.412182 220 1 0 12.294021 1.950000 -0.932137 221 6 0 8.909117 1.950000 1.446231 222 6 0 11.357985 1.950000 2.865938 223 6 0 8.940691 1.950000 2.863997 224 6 0 10.135073 1.950000 0.739702 225 6 0 11.341519 1.950000 1.484508 226 6 0 10.123405 1.950000 3.576081 227 1 0 8.012044 1.950000 3.415872 228 1 0 12.288172 1.950000 0.964070 229 8 0 12.499701 1.950000 -3.608074 230 8 0 10.262476 1.950000 -4.914495 231 6 0 9.072628 1.950000 -5.699815 232 1 0 8.469598 2.838812 -5.463404 233 1 0 8.469598 1.061188 -5.463404 234 6 0 9.490966 1.950000 -7.160036 235 1 0 10.089348 1.062713 -7.388716 236 1 0 10.089348 2.837287 -7.388716 237 1 0 8.605935 1.950000 -7.805564 238 6 0 13.769753 1.950000 -2.960950 239 1 0 13.861216 1.061140 -2.319635 240 1 0 13.861216 2.838860 -2.319635 241 6 0 14.834223 1.950000 -4.044410 242 1 0 15.831950 1.950000 -3.592147 243 1 0 14.738537 2.837257 -4.677817 244 1 0 14.738537 1.062743 -4.677817 245 8 0 10.230150 1.950000 4.932243 246 8 0 12.475808 1.950000 3.641150 247 6 0 9.034623 1.950000 5.710256 248 1 0 8.433387 1.061216 5.469795 249 1 0 8.433387 2.838784 5.469795 250 6 0 13.750682 1.950000 3.003822 251 1 0 13.847363 2.838905 2.363316 252 1 0 13.847363 1.061095 2.363316 253 6 0 14.806503 1.950000 4.095801 254 1 0 15.807851 1.950000 3.651607 255 1 0 14.705580 1.062764 4.728395 256 1 0 14.705580 2.837236 4.728395 257 6 0 9.443184 1.950000 7.173110 258 1 0 10.039888 1.062638 7.405960 259 1 0 8.553521 1.950000 7.812119 260 1 0 10.039888 2.837362 7.405960 261 8 0 -9.230150 1.950000 -4.932243 262 8 0 -11.475808 1.950000 -3.641150 263 8 0 -9.262476 1.950000 4.914495 264 8 0 -11.499700 1.950000 3.608075 265 6 0 -12.769753 1.950000 2.960950 266 1 0 -12.861215 1.061140 2.319635 267 1 0 -12.861215 2.838860 2.319635 268 6 0 -8.072627 1.950000 5.699815 269 1 0 -7.469597 1.061188 5.463404 270 1 0 -7.469597 2.838812 5.463404 271 6 0 -13.834222 1.950000 4.044410 272 1 0 -13.738536 1.062743 4.677817 273 1 0 -14.831949 1.950000 3.592147 274 1 0 -13.738536 2.837257 4.677817 275 6 0 -8.490965 1.950000 7.160036 276 1 0 -7.605935 1.950000 7.805564 277 1 0 -9.089348 1.062713 7.388716 278 1 0 -9.089348 2.837287 7.388716 279 6 0 -12.750681 1.950000 -3.003822 280 1 0 -12.847362 2.838905 -2.363316 281 1 0 -12.847362 1.061095 -2.363316 282 6 0 -13.806502 1.950000 -4.095801 283 1 0 -13.705579 2.837236 -4.728395 284 1 0 -14.807850 1.950000 -3.651607 285 1 0 -13.705579 1.062764 -4.728395 286 6 0 -8.034623 1.950000 -5.710256 287 1 0 -7.433387 1.061216 -5.469795 288 1 0 -7.433387 2.838784 -5.469795 289 6 0 -8.443184 1.950000 -7.173110 290 1 0 -7.553521 1.950000 -7.812119 291 1 0 -9.039887 2.837362 -7.405960 292 1 0 -9.039887 1.062638 -7.405960 293 8 0 0.382612 1.950000 -6.301507 294 8 0 0.617388 1.950000 6.301507 295 6 0 -0.569672 1.950000 7.093780 296 1 0 -1.173593 1.061258 6.860877 297 1 0 -1.173593 2.838742 6.860877 298 6 0 -0.144744 1.950000 8.551979 299 1 0 0.454184 1.062436 8.778670 300 1 0 -1.026782 1.950000 9.201459 301 1 0 0.454184 2.837564 8.778670 302 6 0 1.569672 1.950000 -7.093780 303 1 0 2.173594 2.838742 -6.860877 304 1 0 2.173594 1.061258 -6.860877 305 6 0 1.144744 1.950000 -8.551979 306 1 0 2.026782 1.950000 -9.201459 307 1 0 0.545816 2.837564 -8.778670 308 1 0 0.545816 1.062436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.9 long axis 1.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745602 -1.950000 -2.140381 2 6 0 -1.968738 -1.950000 -2.835913 3 6 0 -1.963957 -1.950000 -4.238706 4 6 0 -0.752202 -1.950000 -4.941665 5 6 0 0.463198 -1.950000 -4.252764 6 6 0 0.467303 -1.950000 -2.840662 7 6 0 1.697275 -1.950000 -2.120620 8 1 0 -6.613053 -1.950000 -2.457635 9 6 0 -6.653537 -1.950000 -1.375914 10 6 0 -6.661911 -1.950000 1.382692 11 6 0 -7.896016 -1.950000 -0.713356 12 6 0 -5.430333 -1.950000 -0.708299 13 6 0 -5.434503 -1.950000 0.722555 14 6 0 -7.900340 -1.950000 0.712430 15 1 0 -6.628642 -1.950000 2.464721 16 6 0 -9.159117 -1.950000 -1.446231 17 6 0 -11.607984 -1.950000 -2.865938 18 6 0 -9.190690 -1.950000 -2.863997 19 6 0 -10.385072 -1.950000 -0.739702 20 6 0 -11.591518 -1.950000 -1.484508 21 6 0 -10.373404 -1.950000 -3.576081 22 1 0 -8.262043 -1.950000 -3.415872 23 1 0 -12.538172 -1.950000 -0.964070 24 6 0 -10.389635 -1.950000 0.722172 25 6 0 -10.397155 -1.950000 3.558416 26 6 0 -11.600960 -1.950000 1.458963 27 6 0 -9.168371 -1.950000 1.436867 28 6 0 -9.209627 -1.950000 2.854438 29 6 0 -11.626857 -1.950000 2.840232 30 1 0 -12.544021 -1.950000 0.932137 31 1 0 -8.284435 -1.950000 3.412182 32 6 0 -4.217138 -1.950000 -1.449183 33 6 0 -3.194359 -1.950000 -2.107839 34 6 0 -4.224157 -1.950000 1.467957 35 6 0 -3.197274 -1.950000 2.120620 36 6 0 -1.967302 -1.950000 2.840662 37 6 0 0.463958 -1.950000 4.238706 38 6 0 -1.963198 -1.950000 4.252764 39 6 0 -0.754397 -1.950000 2.140381 40 6 0 0.468738 -1.950000 2.835913 41 6 0 -0.747797 -1.950000 4.941665 42 1 0 -2.910226 -1.950000 4.777153 43 1 0 -0.757841 -1.950000 1.058210 44 1 0 1.393670 -1.950000 4.796620 45 1 0 -0.742158 -1.950000 -1.058210 46 1 0 -2.893669 -1.950000 -4.796620 47 1 0 1.410227 -1.950000 -4.777153 48 6 0 2.724158 -1.950000 -1.467957 49 6 0 1.694359 -1.950000 2.107839 50 6 0 2.717139 -1.950000 1.449183 51 6 0 3.934504 -1.950000 -0.722555 52 6 0 6.396017 -1.950000 0.713356 53 6 0 3.930334 -1.950000 0.708299 54 6 0 5.161911 -1.950000 -1.382692 55 6 0 6.400341 -1.950000 -0.712430 56 6 0 5.153538 -1.950000 1.375914 57 1 0 5.128643 -1.950000 -2.464721 58 1 0 5.113053 -1.950000 2.457635 59 6 0 7.668372 -1.950000 -1.436867 60 6 0 10.126858 -1.950000 -2.840232 61 6 0 8.889635 -1.950000 -0.722172 62 6 0 7.709627 -1.950000 -2.854438 63 6 0 8.897156 -1.950000 -3.558416 64 6 0 10.100961 -1.950000 -1.458963 65 1 0 6.784436 -1.950000 -3.412182 66 1 0 11.044022 -1.950000 -0.932137 67 6 0 7.659117 -1.950000 1.446231 68 6 0 10.107985 -1.950000 2.865938 69 6 0 7.690691 -1.950000 2.863997 70 6 0 8.885073 -1.950000 0.739702 71 6 0 10.091519 -1.950000 1.484508 72 6 0 8.873405 -1.950000 3.576081 73 1 0 6.762044 -1.950000 3.415872 74 1 0 11.038173 -1.950000 0.964070 75 8 0 11.249701 -1.950000 -3.608075 76 8 0 9.012476 -1.950000 -4.914495 77 6 0 7.822628 -1.950000 -5.699815 78 1 0 7.219598 -1.061188 -5.463404 79 1 0 7.219598 -2.838812 -5.463404 80 6 0 8.240966 -1.950000 -7.160036 81 1 0 8.839348 -2.837287 -7.388716 82 1 0 8.839348 -1.062713 -7.388716 83 1 0 7.355935 -1.950000 -7.805564 84 6 0 12.519753 -1.950000 -2.960950 85 1 0 12.611216 -2.838860 -2.319635 86 1 0 12.611216 -1.061140 -2.319635 87 6 0 13.584223 -1.950000 -4.044410 88 1 0 14.581950 -1.950000 -3.592147 89 1 0 13.488537 -1.062743 -4.677817 90 1 0 13.488537 -2.837257 -4.677817 91 8 0 8.980150 -1.950000 4.932243 92 8 0 11.225808 -1.950000 3.641150 93 6 0 7.784623 -1.950000 5.710256 94 1 0 7.183388 -2.838784 5.469795 95 1 0 7.183388 -1.061216 5.469795 96 6 0 12.500682 -1.950000 3.003822 97 1 0 12.597363 -1.061095 2.363316 98 1 0 12.597363 -2.838905 2.363316 99 6 0 13.556503 -1.950000 4.095801 100 1 0 14.557851 -1.950000 3.651607 101 1 0 13.455580 -2.837236 4.728395 102 1 0 13.455580 -1.062764 4.728395 103 6 0 8.193184 -1.950000 7.173110 104 1 0 8.789888 -2.837362 7.405960 105 1 0 7.303521 -1.950000 7.812119 106 1 0 8.789888 -1.062638 7.405960 107 8 0 -10.480150 -1.950000 -4.932243 108 8 0 -12.725808 -1.950000 -3.641150 109 8 0 -10.512475 -1.950000 4.914495 110 8 0 -12.749700 -1.950000 3.608074 111 6 0 -14.019752 -1.950000 2.960950 112 1 0 -14.111215 -2.838860 2.319635 113 1 0 -14.111215 -1.061140 2.319635 114 6 0 -9.322627 -1.950000 5.699815 115 1 0 -8.719597 -2.838812 5.463404 116 1 0 -8.719597 -1.061188 5.463404 117 6 0 -15.084222 -1.950000 4.044410 118 1 0 -14.988536 -2.837257 4.677817 119 1 0 -16.081949 -1.950000 3.592147 120 1 0 -14.988536 -1.062743 4.677817 121 6 0 -9.740965 -1.950000 7.160036 122 1 0 -8.855935 -1.950000 7.805564 123 1 0 -10.339348 -2.837287 7.388716 124 1 0 -10.339348 -1.062713 7.388716 125 6 0 -14.000681 -1.950000 -3.003822 126 1 0 -14.097362 -1.061095 -2.363316 127 1 0 -14.097362 -2.838905 -2.363316 128 6 0 -15.056502 -1.950000 -4.095801 129 1 0 -14.955579 -1.062764 -4.728395 130 1 0 -16.057850 -1.950000 -3.651607 131 1 0 -14.955579 -2.837236 -4.728395 132 6 0 -9.284623 -1.950000 -5.710256 133 1 0 -8.683387 -2.838784 -5.469795 134 1 0 -8.683387 -1.061216 -5.469795 135 6 0 -9.693184 -1.950000 -7.173110 136 1 0 -8.803521 -1.950000 -7.812119 137 1 0 -10.289887 -1.062638 -7.405960 138 1 0 -10.289887 -2.837362 -7.405960 139 8 0 -0.867388 -1.950000 -6.301507 140 8 0 -0.632612 -1.950000 6.301507 141 6 0 -1.819672 -1.950000 7.093780 142 1 0 -2.423593 -2.838742 6.860877 143 1 0 -2.423593 -1.061258 6.860877 144 6 0 -1.394743 -1.950000 8.551979 145 1 0 -0.795815 -2.837564 8.778670 146 1 0 -2.276782 -1.950000 9.201459 147 1 0 -0.795815 -1.062436 8.778670 148 6 0 0.319673 -1.950000 -7.093780 149 1 0 0.923594 -1.061258 -6.860877 150 1 0 0.923594 -2.838742 -6.860877 151 6 0 -0.105256 -1.950000 -8.551979 152 1 0 0.776782 -1.950000 -9.201459 153 1 0 -0.704184 -1.062436 -8.778670 154 1 0 -0.704184 -2.837564 -8.778670 155 6 0 0.754397 1.950000 -2.140381 156 6 0 -0.468738 1.950000 -2.835913 157 6 0 -0.463958 1.950000 -4.238706 158 6 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-6.784436 1.950000 3.412182 186 6 0 -2.717139 1.950000 -1.449183 187 6 0 -1.694359 1.950000 -2.107839 188 6 0 -2.724158 1.950000 1.467957 189 6 0 -1.697275 1.950000 2.120620 190 6 0 -0.467303 1.950000 2.840662 191 6 0 1.963957 1.950000 4.238706 192 6 0 -0.463198 1.950000 4.252764 193 6 0 0.745602 1.950000 2.140381 194 6 0 1.968738 1.950000 2.835913 195 6 0 0.752202 1.950000 4.941665 196 1 0 -1.410227 1.950000 4.777153 197 1 0 0.742158 1.950000 1.058210 198 1 0 2.893669 1.950000 4.796620 199 1 0 0.757841 1.950000 -1.058210 200 1 0 -1.393670 1.950000 -4.796620 201 1 0 2.910226 1.950000 -4.777153 202 6 0 4.224157 1.950000 -1.467957 203 6 0 3.194359 1.950000 2.107839 204 6 0 4.217138 1.950000 1.449183 205 6 0 5.434503 1.950000 -0.722555 206 6 0 7.896016 1.950000 0.713356 207 6 0 5.430333 1.950000 0.708299 208 6 0 6.661911 1.950000 -1.382692 209 6 0 7.900340 1.950000 -0.712430 210 6 0 6.653537 1.950000 1.375914 211 1 0 6.628642 1.950000 -2.464721 212 1 0 6.613053 1.950000 2.457635 213 6 0 9.168371 1.950000 -1.436867 214 6 0 11.626857 1.950000 -2.840232 215 6 0 10.389635 1.950000 -0.722172 216 6 0 9.209627 1.950000 -2.854438 217 6 0 10.397155 1.950000 -3.558416 218 6 0 11.600960 1.950000 -1.458963 219 1 0 8.284435 1.950000 -3.412182 220 1 0 12.544021 1.950000 -0.932137 221 6 0 9.159117 1.950000 1.446231 222 6 0 11.607984 1.950000 2.865938 223 6 0 9.190690 1.950000 2.863997 224 6 0 10.385072 1.950000 0.739702 225 6 0 11.591518 1.950000 1.484508 226 6 0 10.373404 1.950000 3.576081 227 1 0 8.262043 1.950000 3.415872 228 1 0 12.538172 1.950000 0.964070 229 8 0 12.749700 1.950000 -3.608074 230 8 0 10.512475 1.950000 -4.914495 231 6 0 9.322627 1.950000 -5.699815 232 1 0 8.719597 2.838812 -5.463404 233 1 0 8.719597 1.061188 -5.463404 234 6 0 9.740965 1.950000 -7.160036 235 1 0 10.339348 1.062713 -7.388716 236 1 0 10.339348 2.837287 -7.388716 237 1 0 8.855935 1.950000 -7.805564 238 6 0 14.019752 1.950000 -2.960950 239 1 0 14.111215 1.061140 -2.319635 240 1 0 14.111215 2.838860 -2.319635 241 6 0 15.084222 1.950000 -4.044410 242 1 0 16.081949 1.950000 -3.592147 243 1 0 14.988536 2.837257 -4.677817 244 1 0 14.988536 1.062743 -4.677817 245 8 0 10.480150 1.950000 4.932243 246 8 0 12.725808 1.950000 3.641150 247 6 0 9.284623 1.950000 5.710256 248 1 0 8.683387 1.061216 5.469795 249 1 0 8.683387 2.838784 5.469795 250 6 0 14.000681 1.950000 3.003822 251 1 0 14.097362 2.838905 2.363316 252 1 0 14.097362 1.061095 2.363316 253 6 0 15.056502 1.950000 4.095801 254 1 0 16.057850 1.950000 3.651607 255 1 0 14.955579 1.062764 4.728395 256 1 0 14.955579 2.837236 4.728395 257 6 0 9.693184 1.950000 7.173110 258 1 0 10.289887 1.062638 7.405960 259 1 0 8.803521 1.950000 7.812119 260 1 0 10.289887 2.837362 7.405960 261 8 0 -8.980150 1.950000 -4.932243 262 8 0 -11.225808 1.950000 -3.641150 263 8 0 -9.012476 1.950000 4.914495 264 8 0 -11.249701 1.950000 3.608075 265 6 0 -12.519753 1.950000 2.960950 266 1 0 -12.611216 1.061140 2.319635 267 1 0 -12.611216 2.838860 2.319635 268 6 0 -7.822628 1.950000 5.699815 269 1 0 -7.219598 1.061188 5.463404 270 1 0 -7.219598 2.838812 5.463404 271 6 0 -13.584223 1.950000 4.044410 272 1 0 -13.488537 1.062743 4.677817 273 1 0 -14.581950 1.950000 3.592147 274 1 0 -13.488537 2.837257 4.677817 275 6 0 -8.240966 1.950000 7.160036 276 1 0 -7.355935 1.950000 7.805564 277 1 0 -8.839348 1.062713 7.388716 278 1 0 -8.839348 2.837287 7.388716 279 6 0 -12.500682 1.950000 -3.003822 280 1 0 -12.597363 2.838905 -2.363316 281 1 0 -12.597363 1.061095 -2.363316 282 6 0 -13.556503 1.950000 -4.095801 283 1 0 -13.455580 2.837236 -4.728395 284 1 0 -14.557851 1.950000 -3.651607 285 1 0 -13.455580 1.062764 -4.728395 286 6 0 -7.784623 1.950000 -5.710256 287 1 0 -7.183388 1.061216 -5.469795 288 1 0 -7.183388 2.838784 -5.469795 289 6 0 -8.193184 1.950000 -7.173110 290 1 0 -7.303521 1.950000 -7.812119 291 1 0 -8.789888 2.837362 -7.405960 292 1 0 -8.789888 1.062638 -7.405960 293 8 0 0.632612 1.950000 -6.301507 294 8 0 0.867388 1.950000 6.301507 295 6 0 -0.319673 1.950000 7.093780 296 1 0 -0.923594 1.061258 6.860877 297 1 0 -0.923594 2.838742 6.860877 298 6 0 0.105256 1.950000 8.551979 299 1 0 0.704184 1.062436 8.778670 300 1 0 -0.776782 1.950000 9.201459 301 1 0 0.704184 2.837564 8.778670 302 6 0 1.819672 1.950000 -7.093780 303 1 0 2.423593 2.838742 -6.860877 304 1 0 2.423593 1.061258 -6.860877 305 6 0 1.394743 1.950000 -8.551979 306 1 0 2.276782 1.950000 -9.201459 307 1 0 0.795815 2.837564 -8.778670 308 1 0 0.795815 1.062436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.9 long axis 2.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995603 -1.949999 -2.140381 2 6 0 -2.218739 -1.949999 -2.835913 3 6 0 -2.213958 -1.949999 -4.238706 4 6 0 -1.002203 -1.949999 -4.941665 5 6 0 0.213197 -1.949999 -4.252764 6 6 0 0.217302 -1.949999 -2.840662 7 6 0 1.447273 -1.949999 -2.120620 8 1 0 -6.863054 -1.949999 -2.457635 9 6 0 -6.903539 -1.949999 -1.375914 10 6 0 -6.911912 -1.949999 1.382692 11 6 0 -8.146017 -1.949999 -0.713356 12 6 0 -5.680334 -1.949999 -0.708299 13 6 0 -5.684504 -1.949999 0.722555 14 6 0 -8.150341 -1.949999 0.712430 15 1 0 -6.878643 -1.949999 2.464721 16 6 0 -9.409118 -1.949999 -1.446231 17 6 0 -11.857985 -1.949999 -2.865938 18 6 0 -9.440692 -1.949999 -2.863997 19 6 0 -10.635073 -1.949999 -0.739702 20 6 0 -11.841519 -1.949999 -1.484508 21 6 0 -10.623405 -1.949999 -3.576081 22 1 0 -8.512044 -1.949999 -3.415872 23 1 0 -12.788173 -1.949999 -0.964070 24 6 0 -10.639636 -1.949999 0.722172 25 6 0 -10.647156 -1.949999 3.558416 26 6 0 -11.850961 -1.949999 1.458963 27 6 0 -9.418372 -1.949999 1.436867 28 6 0 -9.459628 -1.949999 2.854438 29 6 0 -11.876858 -1.949999 2.840232 30 1 0 -12.794022 -1.949999 0.932137 31 1 0 -8.534436 -1.949999 3.412182 32 6 0 -4.467139 -1.949999 -1.449183 33 6 0 -3.444360 -1.949999 -2.107839 34 6 0 -4.474158 -1.949999 1.467957 35 6 0 -3.447275 -1.949999 2.120620 36 6 0 -2.217303 -1.949999 2.840662 37 6 0 0.213957 -1.949999 4.238706 38 6 0 -2.213199 -1.949999 4.252764 39 6 0 -1.004398 -1.949999 2.140381 40 6 0 0.218737 -1.949999 2.835913 41 6 0 -0.997798 -1.949999 4.941665 42 1 0 -3.160227 -1.949999 4.777153 43 1 0 -1.007842 -1.949999 1.058210 44 1 0 1.143669 -1.949999 4.796620 45 1 0 -0.992159 -1.949999 -1.058210 46 1 0 -3.143670 -1.949999 -4.796620 47 1 0 1.160226 -1.949999 -4.777153 48 6 0 2.474157 -1.949999 -1.467957 49 6 0 1.444358 -1.949999 2.107839 50 6 0 2.467138 -1.949999 1.449183 51 6 0 3.684503 -1.949999 -0.722555 52 6 0 6.146016 -1.949999 0.713356 53 6 0 3.680333 -1.949999 0.708299 54 6 0 4.911910 -1.949999 -1.382692 55 6 0 6.150340 -1.949999 -0.712430 56 6 0 4.903537 -1.949999 1.375914 57 1 0 4.878642 -1.949999 -2.464721 58 1 0 4.863052 -1.949999 2.457635 59 6 0 7.418371 -1.949999 -1.436867 60 6 0 9.876857 -1.949999 -2.840232 61 6 0 8.639634 -1.949999 -0.722172 62 6 0 7.459626 -1.949999 -2.854438 63 6 0 8.647155 -1.949999 -3.558416 64 6 0 9.850960 -1.949999 -1.458963 65 1 0 6.534435 -1.949999 -3.412182 66 1 0 10.794021 -1.949999 -0.932137 67 6 0 7.409116 -1.949999 1.446231 68 6 0 9.857984 -1.949999 2.865938 69 6 0 7.440690 -1.949999 2.863997 70 6 0 8.635072 -1.949999 0.739702 71 6 0 9.841518 -1.949999 1.484508 72 6 0 8.623404 -1.949999 3.576081 73 1 0 6.512043 -1.949999 3.415872 74 1 0 10.788172 -1.949999 0.964070 75 8 0 10.999700 -1.949999 -3.608075 76 8 0 8.762475 -1.949999 -4.914495 77 6 0 7.572627 -1.949999 -5.699815 78 1 0 6.969597 -1.061187 -5.463404 79 1 0 6.969597 -2.838811 -5.463404 80 6 0 7.990965 -1.949999 -7.160036 81 1 0 8.589347 -2.837286 -7.388716 82 1 0 8.589347 -1.062712 -7.388716 83 1 0 7.105934 -1.949999 -7.805564 84 6 0 12.269752 -1.949999 -2.960950 85 1 0 12.361215 -2.838859 -2.319635 86 1 0 12.361215 -1.061139 -2.319635 87 6 0 13.334222 -1.949999 -4.044410 88 1 0 14.331949 -1.949999 -3.592147 89 1 0 13.238536 -1.062742 -4.677817 90 1 0 13.238536 -2.837256 -4.677817 91 8 0 8.730149 -1.949999 4.932243 92 8 0 10.975807 -1.949999 3.641150 93 6 0 7.534622 -1.949999 5.710256 94 1 0 6.933386 -2.838783 5.469795 95 1 0 6.933386 -1.061215 5.469795 96 6 0 12.250681 -1.949999 3.003822 97 1 0 12.347362 -1.061094 2.363316 98 1 0 12.347362 -2.838904 2.363316 99 6 0 13.306502 -1.949999 4.095801 100 1 0 14.307850 -1.949999 3.651607 101 1 0 13.205579 -2.837235 4.728395 102 1 0 13.205579 -1.062763 4.728395 103 6 0 7.943183 -1.949999 7.173110 104 1 0 8.539887 -2.837361 7.405960 105 1 0 7.053520 -1.949999 7.812119 106 1 0 8.539887 -1.062637 7.405960 107 8 0 -10.730151 -1.949999 -4.932243 108 8 0 -12.975809 -1.949999 -3.641150 109 8 0 -10.762476 -1.949999 4.914495 110 8 0 -12.999701 -1.949999 3.608074 111 6 0 -14.269753 -1.949999 2.960950 112 1 0 -14.361216 -2.838859 2.319635 113 1 0 -14.361216 -1.061139 2.319635 114 6 0 -9.572628 -1.949999 5.699815 115 1 0 -8.969598 -2.838811 5.463404 116 1 0 -8.969598 -1.061187 5.463404 117 6 0 -15.334223 -1.949999 4.044410 118 1 0 -15.238537 -2.837256 4.677817 119 1 0 -16.331950 -1.949999 3.592147 120 1 0 -15.238537 -1.062742 4.677817 121 6 0 -9.990966 -1.949999 7.160036 122 1 0 -9.105936 -1.949999 7.805564 123 1 0 -10.589349 -2.837286 7.388716 124 1 0 -10.589349 -1.062712 7.388716 125 6 0 -14.250682 -1.949999 -3.003822 126 1 0 -14.347363 -1.061094 -2.363316 127 1 0 -14.347363 -2.838904 -2.363316 128 6 0 -15.306503 -1.949999 -4.095801 129 1 0 -15.205580 -1.062763 -4.728395 130 1 0 -16.307851 -1.949999 -3.651607 131 1 0 -15.205580 -2.837235 -4.728395 132 6 0 -9.534624 -1.949999 -5.710256 133 1 0 -8.933388 -2.838783 -5.469795 134 1 0 -8.933388 -1.061215 -5.469795 135 6 0 -9.943185 -1.949999 -7.173110 136 1 0 -9.053522 -1.949999 -7.812119 137 1 0 -10.539888 -1.062637 -7.405960 138 1 0 -10.539888 -2.837361 -7.405960 139 8 0 -1.117389 -1.949999 -6.301507 140 8 0 -0.882613 -1.949999 6.301507 141 6 0 -2.069673 -1.949999 7.093780 142 1 0 -2.673594 -2.838741 6.860877 143 1 0 -2.673594 -1.061257 6.860877 144 6 0 -1.644744 -1.949999 8.551979 145 1 0 -1.045817 -2.837563 8.778670 146 1 0 -2.526783 -1.949999 9.201459 147 1 0 -1.045817 -1.062435 8.778670 148 6 0 0.069672 -1.949999 -7.093780 149 1 0 0.673593 -1.061257 -6.860877 150 1 0 0.673593 -2.838741 -6.860877 151 6 0 -0.355257 -1.949999 -8.551979 152 1 0 0.526781 -1.949999 -9.201459 153 1 0 -0.954185 -1.062435 -8.778670 154 1 0 -0.954185 -2.837563 -8.778670 155 6 0 1.004398 1.949999 -2.140381 156 6 0 -0.218737 1.949999 -2.835913 157 6 0 -0.213957 1.949999 -4.238706 158 6 0 0.997798 1.949999 -4.941665 159 6 0 2.213199 1.949999 -4.252764 160 6 0 2.217303 1.949999 -2.840662 161 6 0 3.447275 1.949999 -2.120620 162 1 0 -4.863052 1.949999 -2.457635 163 6 0 -4.903537 1.949999 -1.375914 164 6 0 -4.911910 1.949999 1.382692 165 6 0 -6.146016 1.949999 -0.713356 166 6 0 -3.680333 1.949999 -0.708299 167 6 0 -3.684503 1.949999 0.722555 168 6 0 -6.150340 1.949999 0.712430 169 1 0 -4.878642 1.949999 2.464721 170 6 0 -7.409116 1.949999 -1.446231 171 6 0 -9.857984 1.949999 -2.865938 172 6 0 -7.440690 1.949999 -2.863997 173 6 0 -8.635072 1.949999 -0.739702 174 6 0 -9.841518 1.949999 -1.484508 175 6 0 -8.623404 1.949999 -3.576081 176 1 0 -6.512043 1.949999 -3.415872 177 1 0 -10.788172 1.949999 -0.964070 178 6 0 -8.639634 1.949999 0.722172 179 6 0 -8.647155 1.949999 3.558416 180 6 0 -9.850960 1.949999 1.458963 181 6 0 -7.418371 1.949999 1.436867 182 6 0 -7.459626 1.949999 2.854438 183 6 0 -9.876857 1.949999 2.840232 184 1 0 -10.794021 1.949999 0.932137 185 1 0 -6.534435 1.949999 3.412182 186 6 0 -2.467138 1.949999 -1.449183 187 6 0 -1.444358 1.949999 -2.107839 188 6 0 -2.474157 1.949999 1.467957 189 6 0 -1.447273 1.949999 2.120620 190 6 0 -0.217302 1.949999 2.840662 191 6 0 2.213958 1.949999 4.238706 192 6 0 -0.213197 1.949999 4.252764 193 6 0 0.995603 1.949999 2.140381 194 6 0 2.218739 1.949999 2.835913 195 6 0 1.002203 1.949999 4.941665 196 1 0 -1.160226 1.949999 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1 0 14.347363 1.061094 2.363316 253 6 0 15.306503 1.949999 4.095801 254 1 0 16.307851 1.949999 3.651607 255 1 0 15.205580 1.062763 4.728395 256 1 0 15.205580 2.837235 4.728395 257 6 0 9.943185 1.949999 7.173110 258 1 0 10.539888 1.062637 7.405960 259 1 0 9.053522 1.949999 7.812119 260 1 0 10.539888 2.837361 7.405960 261 8 0 -8.730149 1.949999 -4.932243 262 8 0 -10.975807 1.949999 -3.641150 263 8 0 -8.762475 1.949999 4.914495 264 8 0 -10.999700 1.949999 3.608075 265 6 0 -12.269752 1.949999 2.960950 266 1 0 -12.361215 1.061139 2.319635 267 1 0 -12.361215 2.838859 2.319635 268 6 0 -7.572627 1.949999 5.699815 269 1 0 -6.969597 1.061187 5.463404 270 1 0 -6.969597 2.838811 5.463404 271 6 0 -13.334222 1.949999 4.044410 272 1 0 -13.238536 1.062742 4.677817 273 1 0 -14.331949 1.949999 3.592147 274 1 0 -13.238536 2.837256 4.677817 275 6 0 -7.990965 1.949999 7.160036 276 1 0 -7.105934 1.949999 7.805564 277 1 0 -8.589347 1.062712 7.388716 278 1 0 -8.589347 2.837286 7.388716 279 6 0 -12.250681 1.949999 -3.003822 280 1 0 -12.347362 2.838904 -2.363316 281 1 0 -12.347362 1.061094 -2.363316 282 6 0 -13.306502 1.949999 -4.095801 283 1 0 -13.205579 2.837235 -4.728395 284 1 0 -14.307850 1.949999 -3.651607 285 1 0 -13.205579 1.062763 -4.728395 286 6 0 -7.534622 1.949999 -5.710256 287 1 0 -6.933386 1.061215 -5.469795 288 1 0 -6.933386 2.838783 -5.469795 289 6 0 -7.943183 1.949999 -7.173110 290 1 0 -7.053520 1.949999 -7.812119 291 1 0 -8.539887 2.837361 -7.405960 292 1 0 -8.539887 1.062637 -7.405960 293 8 0 0.882613 1.949999 -6.301507 294 8 0 1.117389 1.949999 6.301507 295 6 0 -0.069672 1.949999 7.093780 296 1 0 -0.673593 1.061257 6.860877 297 1 0 -0.673593 2.838741 6.860877 298 6 0 0.355257 1.949999 8.551979 299 1 0 0.954185 1.062435 8.778670 300 1 0 -0.526781 1.949999 9.201459 301 1 0 0.954185 2.837563 8.778670 302 6 0 2.069673 1.949999 -7.093780 303 1 0 2.673594 2.838741 -6.860877 304 1 0 2.673594 1.061257 -6.860877 305 6 0 1.644744 1.949999 -8.551979 306 1 0 2.526783 1.949999 -9.201459 307 1 0 1.045817 2.837563 -8.778670 308 1 0 1.045817 1.062435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.9 long axis 2.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245602 -1.950000 -2.140381 2 6 0 -2.468738 -1.950000 -2.835913 3 6 0 -2.463957 -1.950000 -4.238706 4 6 0 -1.252202 -1.950000 -4.941665 5 6 0 -0.036802 -1.950000 -4.252764 6 6 0 -0.032697 -1.950000 -2.840662 7 6 0 1.197274 -1.950000 -2.120620 8 1 0 -7.113053 -1.950000 -2.457635 9 6 0 -7.153538 -1.950000 -1.375914 10 6 0 -7.161911 -1.950000 1.382692 11 6 0 -8.396016 -1.950000 -0.713356 12 6 0 -5.930333 -1.950000 -0.708299 13 6 0 -5.934504 -1.950000 0.722555 14 6 0 -8.400341 -1.950000 0.712430 15 1 0 -7.128643 -1.950000 2.464721 16 6 0 -9.659117 -1.950000 -1.446231 17 6 0 -12.107984 -1.950000 -2.865938 18 6 0 -9.690691 -1.950000 -2.863997 19 6 0 -10.885072 -1.950000 -0.739702 20 6 0 -12.091518 -1.950000 -1.484508 21 6 0 -10.873405 -1.950000 -3.576081 22 1 0 -8.762043 -1.950000 -3.415872 23 1 0 -13.038172 -1.950000 -0.964070 24 6 0 -10.889635 -1.950000 0.722172 25 6 0 -10.897156 -1.950000 3.558416 26 6 0 -12.100960 -1.950000 1.458963 27 6 0 -9.668371 -1.950000 1.436867 28 6 0 -9.709627 -1.950000 2.854438 29 6 0 -12.126858 -1.950000 2.840232 30 1 0 -13.044021 -1.950000 0.932137 31 1 0 -8.784435 -1.950000 3.412182 32 6 0 -4.717138 -1.950000 -1.449183 33 6 0 -3.694359 -1.950000 -2.107839 34 6 0 -4.724157 -1.950000 1.467957 35 6 0 -3.697274 -1.950000 2.120620 36 6 0 -2.467302 -1.950000 2.840662 37 6 0 -0.036042 -1.950000 4.238706 38 6 0 -2.463198 -1.950000 4.252764 39 6 0 -1.254398 -1.950000 2.140381 40 6 0 -0.031262 -1.950000 2.835913 41 6 0 -1.247797 -1.950000 4.941665 42 1 0 -3.410226 -1.950000 4.777153 43 1 0 -1.257841 -1.950000 1.058210 44 1 0 0.893670 -1.950000 4.796620 45 1 0 -1.242158 -1.950000 -1.058210 46 1 0 -3.393669 -1.950000 -4.796620 47 1 0 0.910227 -1.950000 -4.777153 48 6 0 2.224158 -1.950000 -1.467957 49 6 0 1.194359 -1.950000 2.107839 50 6 0 2.217139 -1.950000 1.449183 51 6 0 3.434504 -1.950000 -0.722555 52 6 0 5.896017 -1.950000 0.713356 53 6 0 3.430334 -1.950000 0.708299 54 6 0 4.661911 -1.950000 -1.382692 55 6 0 5.900341 -1.950000 -0.712430 56 6 0 4.653538 -1.950000 1.375914 57 1 0 4.628643 -1.950000 -2.464721 58 1 0 4.613053 -1.950000 2.457635 59 6 0 7.168372 -1.950000 -1.436867 60 6 0 9.626858 -1.950000 -2.840232 61 6 0 8.389635 -1.950000 -0.722172 62 6 0 7.209627 -1.950000 -2.854438 63 6 0 8.397156 -1.950000 -3.558416 64 6 0 9.600960 -1.950000 -1.458963 65 1 0 6.284435 -1.950000 -3.412182 66 1 0 10.544021 -1.950000 -0.932137 67 6 0 7.159117 -1.950000 1.446231 68 6 0 9.607985 -1.950000 2.865938 69 6 0 7.190691 -1.950000 2.863997 70 6 0 8.385073 -1.950000 0.739702 71 6 0 9.591519 -1.950000 1.484508 72 6 0 8.373405 -1.950000 3.576081 73 1 0 6.262044 -1.950000 3.415872 74 1 0 10.538172 -1.950000 0.964070 75 8 0 10.749701 -1.950000 -3.608075 76 8 0 8.512476 -1.950000 -4.914495 77 6 0 7.322628 -1.950000 -5.699815 78 1 0 6.719598 -1.061188 -5.463404 79 1 0 6.719598 -2.838812 -5.463404 80 6 0 7.740966 -1.950000 -7.160036 81 1 0 8.339348 -2.837287 -7.388716 82 1 0 8.339348 -1.062713 -7.388716 83 1 0 6.855935 -1.950000 -7.805564 84 6 0 12.019753 -1.950000 -2.960950 85 1 0 12.111216 -2.838860 -2.319635 86 1 0 12.111216 -1.061140 -2.319635 87 6 0 13.084223 -1.950000 -4.044410 88 1 0 14.081950 -1.950000 -3.592147 89 1 0 12.988537 -1.062743 -4.677817 90 1 0 12.988537 -2.837257 -4.677817 91 8 0 8.480150 -1.950000 4.932243 92 8 0 10.725808 -1.950000 3.641150 93 6 0 7.284623 -1.950000 5.710256 94 1 0 6.683387 -2.838784 5.469795 95 1 0 6.683387 -1.061216 5.469795 96 6 0 12.000682 -1.950000 3.003822 97 1 0 12.097363 -1.061095 2.363316 98 1 0 12.097363 -2.838905 2.363316 99 6 0 13.056503 -1.950000 4.095801 100 1 0 14.057851 -1.950000 3.651607 101 1 0 12.955580 -2.837236 4.728395 102 1 0 12.955580 -1.062764 4.728395 103 6 0 7.693184 -1.950000 7.173110 104 1 0 8.289888 -2.837362 7.405960 105 1 0 6.803521 -1.950000 7.812119 106 1 0 8.289888 -1.062638 7.405960 107 8 0 -10.980150 -1.950000 -4.932243 108 8 0 -13.225808 -1.950000 -3.641150 109 8 0 -11.012476 -1.950000 4.914495 110 8 0 -13.249700 -1.950000 3.608074 111 6 0 -14.519753 -1.950000 2.960950 112 1 0 -14.611215 -2.838860 2.319635 113 1 0 -14.611215 -1.061140 2.319635 114 6 0 -9.822627 -1.950000 5.699815 115 1 0 -9.219597 -2.838812 5.463404 116 1 0 -9.219597 -1.061188 5.463404 117 6 0 -15.584222 -1.950000 4.044410 118 1 0 -15.488536 -2.837257 4.677817 119 1 0 -16.581949 -1.950000 3.592147 120 1 0 -15.488536 -1.062743 4.677817 121 6 0 -10.240965 -1.950000 7.160036 122 1 0 -9.355935 -1.950000 7.805564 123 1 0 -10.839348 -2.837287 7.388716 124 1 0 -10.839348 -1.062713 7.388716 125 6 0 -14.500681 -1.950000 -3.003822 126 1 0 -14.597362 -1.061095 -2.363316 127 1 0 -14.597362 -2.838905 -2.363316 128 6 0 -15.556502 -1.950000 -4.095801 129 1 0 -15.455579 -1.062764 -4.728395 130 1 0 -16.557850 -1.950000 -3.651607 131 1 0 -15.455579 -2.837236 -4.728395 132 6 0 -9.784623 -1.950000 -5.710256 133 1 0 -9.183387 -2.838784 -5.469795 134 1 0 -9.183387 -1.061216 -5.469795 135 6 0 -10.193184 -1.950000 -7.173110 136 1 0 -9.303521 -1.950000 -7.812119 137 1 0 -10.789887 -1.062638 -7.405960 138 1 0 -10.789887 -2.837362 -7.405960 139 8 0 -1.367388 -1.950000 -6.301507 140 8 0 -1.132612 -1.950000 6.301507 141 6 0 -2.319672 -1.950000 7.093780 142 1 0 -2.923593 -2.838742 6.860877 143 1 0 -2.923593 -1.061258 6.860877 144 6 0 -1.894744 -1.950000 8.551979 145 1 0 -1.295816 -2.837564 8.778670 146 1 0 -2.776782 -1.950000 9.201459 147 1 0 -1.295816 -1.062436 8.778670 148 6 0 -0.180327 -1.950000 -7.093780 149 1 0 0.423594 -1.061258 -6.860877 150 1 0 0.423594 -2.838742 -6.860877 151 6 0 -0.605256 -1.950000 -8.551979 152 1 0 0.276782 -1.950000 -9.201459 153 1 0 -1.204184 -1.062436 -8.778670 154 1 0 -1.204184 -2.837564 -8.778670 155 6 0 1.254398 1.950000 -2.140381 156 6 0 0.031262 1.950000 -2.835913 157 6 0 0.036042 1.950000 -4.238706 158 6 0 1.247797 1.950000 -4.941665 159 6 0 2.463198 1.950000 -4.252764 160 6 0 2.467302 1.950000 -2.840662 161 6 0 3.697274 1.950000 -2.120620 162 1 0 -4.613053 1.950000 -2.457635 163 6 0 -4.653538 1.950000 -1.375914 164 6 0 -4.661911 1.950000 1.382692 165 6 0 -5.896017 1.950000 -0.713356 166 6 0 -3.430334 1.950000 -0.708299 167 6 0 -3.434504 1.950000 0.722555 168 6 0 -5.900341 1.950000 0.712430 169 1 0 -4.628643 1.950000 2.464721 170 6 0 -7.159117 1.950000 -1.446231 171 6 0 -9.607985 1.950000 -2.865938 172 6 0 -7.190691 1.950000 -2.863997 173 6 0 -8.385073 1.950000 -0.739702 174 6 0 -9.591519 1.950000 -1.484508 175 6 0 -8.373405 1.950000 -3.576081 176 1 0 -6.262044 1.950000 -3.415872 177 1 0 -10.538172 1.950000 -0.964070 178 6 0 -8.389635 1.950000 0.722172 179 6 0 -8.397156 1.950000 3.558416 180 6 0 -9.600960 1.950000 1.458963 181 6 0 -7.168372 1.950000 1.436867 182 6 0 -7.209627 1.950000 2.854438 183 6 0 -9.626858 1.950000 2.840232 184 1 0 -10.544021 1.950000 0.932137 185 1 0 -6.284435 1.950000 3.412182 186 6 0 -2.217139 1.950000 -1.449183 187 6 0 -1.194359 1.950000 -2.107839 188 6 0 -2.224158 1.950000 1.467957 189 6 0 -1.197274 1.950000 2.120620 190 6 0 0.032697 1.950000 2.840662 191 6 0 2.463957 1.950000 4.238706 192 6 0 0.036802 1.950000 4.252764 193 6 0 1.245602 1.950000 2.140381 194 6 0 2.468738 1.950000 2.835913 195 6 0 1.252202 1.950000 4.941665 196 1 0 -0.910227 1.950000 4.777153 197 1 0 1.242158 1.950000 1.058210 198 1 0 3.393669 1.950000 4.796620 199 1 0 1.257841 1.950000 -1.058210 200 1 0 -0.893670 1.950000 -4.796620 201 1 0 3.410226 1.950000 -4.777153 202 6 0 4.724157 1.950000 -1.467957 203 6 0 3.694359 1.950000 2.107839 204 6 0 4.717138 1.950000 1.449183 205 6 0 5.934504 1.950000 -0.722555 206 6 0 8.396016 1.950000 0.713356 207 6 0 5.930333 1.950000 0.708299 208 6 0 7.161911 1.950000 -1.382692 209 6 0 8.400341 1.950000 -0.712430 210 6 0 7.153538 1.950000 1.375914 211 1 0 7.128643 1.950000 -2.464721 212 1 0 7.113053 1.950000 2.457635 213 6 0 9.668371 1.950000 -1.436867 214 6 0 12.126858 1.950000 -2.840232 215 6 0 10.889635 1.950000 -0.722172 216 6 0 9.709627 1.950000 -2.854438 217 6 0 10.897156 1.950000 -3.558416 218 6 0 12.100960 1.950000 -1.458963 219 1 0 8.784435 1.950000 -3.412182 220 1 0 13.044021 1.950000 -0.932137 221 6 0 9.659117 1.950000 1.446231 222 6 0 12.107984 1.950000 2.865938 223 6 0 9.690691 1.950000 2.863997 224 6 0 10.885072 1.950000 0.739702 225 6 0 12.091518 1.950000 1.484508 226 6 0 10.873405 1.950000 3.576081 227 1 0 8.762043 1.950000 3.415872 228 1 0 13.038172 1.950000 0.964070 229 8 0 13.249700 1.950000 -3.608074 230 8 0 11.012476 1.950000 -4.914495 231 6 0 9.822627 1.950000 -5.699815 232 1 0 9.219597 2.838812 -5.463404 233 1 0 9.219597 1.061188 -5.463404 234 6 0 10.240965 1.950000 -7.160036 235 1 0 10.839348 1.062713 -7.388716 236 1 0 10.839348 2.837287 -7.388716 237 1 0 9.355935 1.950000 -7.805564 238 6 0 14.519753 1.950000 -2.960950 239 1 0 14.611215 1.061140 -2.319635 240 1 0 14.611215 2.838860 -2.319635 241 6 0 15.584222 1.950000 -4.044410 242 1 0 16.581949 1.950000 -3.592147 243 1 0 15.488536 2.837257 -4.677817 244 1 0 15.488536 1.062743 -4.677817 245 8 0 10.980150 1.950000 4.932243 246 8 0 13.225808 1.950000 3.641150 247 6 0 9.784623 1.950000 5.710256 248 1 0 9.183387 1.061216 5.469795 249 1 0 9.183387 2.838784 5.469795 250 6 0 14.500681 1.950000 3.003822 251 1 0 14.597362 2.838905 2.363316 252 1 0 14.597362 1.061095 2.363316 253 6 0 15.556502 1.950000 4.095801 254 1 0 16.557850 1.950000 3.651607 255 1 0 15.455579 1.062764 4.728395 256 1 0 15.455579 2.837236 4.728395 257 6 0 10.193184 1.950000 7.173110 258 1 0 10.789887 1.062638 7.405960 259 1 0 9.303521 1.950000 7.812119 260 1 0 10.789887 2.837362 7.405960 261 8 0 -8.480150 1.950000 -4.932243 262 8 0 -10.725808 1.950000 -3.641150 263 8 0 -8.512476 1.950000 4.914495 264 8 0 -10.749701 1.950000 3.608075 265 6 0 -12.019753 1.950000 2.960950 266 1 0 -12.111216 1.061140 2.319635 267 1 0 -12.111216 2.838860 2.319635 268 6 0 -7.322628 1.950000 5.699815 269 1 0 -6.719598 1.061188 5.463404 270 1 0 -6.719598 2.838812 5.463404 271 6 0 -13.084223 1.950000 4.044410 272 1 0 -12.988537 1.062743 4.677817 273 1 0 -14.081950 1.950000 3.592147 274 1 0 -12.988537 2.837257 4.677817 275 6 0 -7.740966 1.950000 7.160036 276 1 0 -6.855935 1.950000 7.805564 277 1 0 -8.339348 1.062713 7.388716 278 1 0 -8.339348 2.837287 7.388716 279 6 0 -12.000682 1.950000 -3.003822 280 1 0 -12.097363 2.838905 -2.363316 281 1 0 -12.097363 1.061095 -2.363316 282 6 0 -13.056503 1.950000 -4.095801 283 1 0 -12.955580 2.837236 -4.728395 284 1 0 -14.057851 1.950000 -3.651607 285 1 0 -12.955580 1.062764 -4.728395 286 6 0 -7.284623 1.950000 -5.710256 287 1 0 -6.683387 1.061216 -5.469795 288 1 0 -6.683387 2.838784 -5.469795 289 6 0 -7.693184 1.950000 -7.173110 290 1 0 -6.803521 1.950000 -7.812119 291 1 0 -8.289888 2.837362 -7.405960 292 1 0 -8.289888 1.062638 -7.405960 293 8 0 1.132612 1.950000 -6.301507 294 8 0 1.367388 1.950000 6.301507 295 6 0 0.180327 1.950000 7.093780 296 1 0 -0.423594 1.061258 6.860877 297 1 0 -0.423594 2.838742 6.860877 298 6 0 0.605256 1.950000 8.551979 299 1 0 1.204184 1.062436 8.778670 300 1 0 -0.276782 1.950000 9.201459 301 1 0 1.204184 2.837564 8.778670 302 6 0 2.319672 1.950000 -7.093780 303 1 0 2.923593 2.838742 -6.860877 304 1 0 2.923593 1.061258 -6.860877 305 6 0 1.894744 1.950000 -8.551979 306 1 0 2.776782 1.950000 -9.201459 307 1 0 1.295816 2.837564 -8.778670 308 1 0 1.295816 1.062436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.9 long axis 3.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495603 -1.950000 -2.140381 2 6 0 -2.718739 -1.950000 -2.835913 3 6 0 -2.713958 -1.950000 -4.238706 4 6 0 -1.502203 -1.950000 -4.941665 5 6 0 -0.286803 -1.950000 -4.252764 6 6 0 -0.282698 -1.950000 -2.840662 7 6 0 0.947274 -1.950000 -2.120620 8 1 0 -7.363054 -1.950000 -2.457635 9 6 0 -7.403538 -1.950000 -1.375914 10 6 0 -7.411912 -1.950000 1.382692 11 6 0 -8.646017 -1.950000 -0.713356 12 6 0 -6.180334 -1.950000 -0.708299 13 6 0 -6.184504 -1.950000 0.722555 14 6 0 -8.650341 -1.950000 0.712430 15 1 0 -7.378643 -1.950000 2.464721 16 6 0 -9.909118 -1.950000 -1.446231 17 6 0 -12.357985 -1.950000 -2.865938 18 6 0 -9.940691 -1.950000 -2.863997 19 6 0 -11.135073 -1.950000 -0.739702 20 6 0 -12.341519 -1.950000 -1.484508 21 6 0 -11.123405 -1.950000 -3.576081 22 1 0 -9.012044 -1.950000 -3.415872 23 1 0 -13.288173 -1.950000 -0.964070 24 6 0 -11.139636 -1.950000 0.722172 25 6 0 -11.147156 -1.950000 3.558416 26 6 0 -12.350961 -1.950000 1.458963 27 6 0 -9.918372 -1.950000 1.436867 28 6 0 -9.959628 -1.950000 2.854438 29 6 0 -12.376858 -1.950000 2.840232 30 1 0 -13.294022 -1.950000 0.932137 31 1 0 -9.034436 -1.950000 3.412182 32 6 0 -4.967139 -1.950000 -1.449183 33 6 0 -3.944359 -1.950000 -2.107839 34 6 0 -4.974158 -1.950000 1.467957 35 6 0 -3.947275 -1.950000 2.120620 36 6 0 -2.717303 -1.950000 2.840662 37 6 0 -0.286043 -1.950000 4.238706 38 6 0 -2.713198 -1.950000 4.252764 39 6 0 -1.504398 -1.950000 2.140381 40 6 0 -0.281263 -1.950000 2.835913 41 6 0 -1.497798 -1.950000 4.941665 42 1 0 -3.660227 -1.950000 4.777153 43 1 0 -1.507842 -1.950000 1.058210 44 1 0 0.643669 -1.950000 4.796620 45 1 0 -1.492159 -1.950000 -1.058210 46 1 0 -3.643670 -1.950000 -4.796620 47 1 0 0.660226 -1.950000 -4.777153 48 6 0 1.974157 -1.950000 -1.467957 49 6 0 0.944358 -1.950000 2.107839 50 6 0 1.967138 -1.950000 1.449183 51 6 0 3.184503 -1.950000 -0.722555 52 6 0 5.646016 -1.950000 0.713356 53 6 0 3.180333 -1.950000 0.708299 54 6 0 4.411911 -1.950000 -1.382692 55 6 0 5.650340 -1.950000 -0.712430 56 6 0 4.403537 -1.950000 1.375914 57 1 0 4.378642 -1.950000 -2.464721 58 1 0 4.363053 -1.950000 2.457635 59 6 0 6.918371 -1.950000 -1.436867 60 6 0 9.376857 -1.950000 -2.840232 61 6 0 8.139635 -1.950000 -0.722172 62 6 0 6.959626 -1.950000 -2.854438 63 6 0 8.147155 -1.950000 -3.558416 64 6 0 9.350960 -1.950000 -1.458963 65 1 0 6.034435 -1.950000 -3.412182 66 1 0 10.294021 -1.950000 -0.932137 67 6 0 6.909117 -1.950000 1.446231 68 6 0 9.357984 -1.950000 2.865938 69 6 0 6.940690 -1.950000 2.863997 70 6 0 8.135072 -1.950000 0.739702 71 6 0 9.341518 -1.950000 1.484508 72 6 0 8.123404 -1.950000 3.576081 73 1 0 6.012043 -1.950000 3.415872 74 1 0 10.288172 -1.950000 0.964070 75 8 0 10.499700 -1.950000 -3.608075 76 8 0 8.262475 -1.950000 -4.914495 77 6 0 7.072627 -1.950000 -5.699815 78 1 0 6.469597 -1.061188 -5.463404 79 1 0 6.469597 -2.838812 -5.463404 80 6 0 7.490965 -1.950000 -7.160036 81 1 0 8.089347 -2.837287 -7.388716 82 1 0 8.089347 -1.062713 -7.388716 83 1 0 6.605934 -1.950000 -7.805564 84 6 0 11.769752 -1.950000 -2.960950 85 1 0 11.861215 -2.838860 -2.319635 86 1 0 11.861215 -1.061140 -2.319635 87 6 0 12.834222 -1.950000 -4.044410 88 1 0 13.831949 -1.950000 -3.592147 89 1 0 12.738536 -1.062743 -4.677817 90 1 0 12.738536 -2.837257 -4.677817 91 8 0 8.230149 -1.950000 4.932243 92 8 0 10.475808 -1.950000 3.641150 93 6 0 7.034622 -1.950000 5.710256 94 1 0 6.433387 -2.838784 5.469795 95 1 0 6.433387 -1.061216 5.469795 96 6 0 11.750681 -1.950000 3.003822 97 1 0 11.847362 -1.061095 2.363316 98 1 0 11.847362 -2.838905 2.363316 99 6 0 12.806502 -1.950000 4.095801 100 1 0 13.807850 -1.950000 3.651607 101 1 0 12.705579 -2.837236 4.728395 102 1 0 12.705579 -1.062764 4.728395 103 6 0 7.443184 -1.950000 7.173110 104 1 0 8.039887 -2.837362 7.405960 105 1 0 6.553521 -1.950000 7.812119 106 1 0 8.039887 -1.062638 7.405960 107 8 0 -11.230151 -1.950000 -4.932243 108 8 0 -13.475809 -1.950000 -3.641150 109 8 0 -11.262476 -1.950000 4.914495 110 8 0 -13.499701 -1.950000 3.608074 111 6 0 -14.769753 -1.950000 2.960950 112 1 0 -14.861216 -2.838860 2.319635 113 1 0 -14.861216 -1.061140 2.319635 114 6 0 -10.072628 -1.950000 5.699815 115 1 0 -9.469598 -2.838812 5.463404 116 1 0 -9.469598 -1.061188 5.463404 117 6 0 -15.834223 -1.950000 4.044410 118 1 0 -15.738537 -2.837257 4.677817 119 1 0 -16.831950 -1.950000 3.592147 120 1 0 -15.738537 -1.062743 4.677817 121 6 0 -10.490966 -1.950000 7.160036 122 1 0 -9.605935 -1.950000 7.805564 123 1 0 -11.089349 -2.837287 7.388716 124 1 0 -11.089349 -1.062713 7.388716 125 6 0 -14.750682 -1.950000 -3.003822 126 1 0 -14.847363 -1.061095 -2.363316 127 1 0 -14.847363 -2.838905 -2.363316 128 6 0 -15.806503 -1.950000 -4.095801 129 1 0 -15.705580 -1.062764 -4.728395 130 1 0 -16.807851 -1.950000 -3.651607 131 1 0 -15.705580 -2.837236 -4.728395 132 6 0 -10.034623 -1.950000 -5.710256 133 1 0 -9.433388 -2.838784 -5.469795 134 1 0 -9.433388 -1.061216 -5.469795 135 6 0 -10.443185 -1.950000 -7.173110 136 1 0 -9.553522 -1.950000 -7.812119 137 1 0 -11.039888 -1.062638 -7.405960 138 1 0 -11.039888 -2.837362 -7.405960 139 8 0 -1.617389 -1.950000 -6.301507 140 8 0 -1.382612 -1.950000 6.301507 141 6 0 -2.569673 -1.950000 7.093780 142 1 0 -3.173594 -2.838742 6.860877 143 1 0 -3.173594 -1.061258 6.860877 144 6 0 -2.144744 -1.950000 8.551979 145 1 0 -1.545816 -2.837564 8.778670 146 1 0 -3.026783 -1.950000 9.201459 147 1 0 -1.545816 -1.062436 8.778670 148 6 0 -0.430328 -1.950000 -7.093780 149 1 0 0.173593 -1.061258 -6.860877 150 1 0 0.173593 -2.838742 -6.860877 151 6 0 -0.855257 -1.950000 -8.551979 152 1 0 0.026781 -1.950000 -9.201459 153 1 0 -1.454185 -1.062436 -8.778670 154 1 0 -1.454185 -2.837564 -8.778670 155 6 0 1.504398 1.950000 -2.140381 156 6 0 0.281263 1.950000 -2.835913 157 6 0 0.286043 1.950000 -4.238706 158 6 0 1.497798 1.950000 -4.941665 159 6 0 2.713198 1.950000 -4.252764 160 6 0 2.717303 1.950000 -2.840662 161 6 0 3.947275 1.950000 -2.120620 162 1 0 -4.363053 1.950000 -2.457635 163 6 0 -4.403537 1.950000 -1.375914 164 6 0 -4.411911 1.950000 1.382692 165 6 0 -5.646016 1.950000 -0.713356 166 6 0 -3.180333 1.950000 -0.708299 167 6 0 -3.184503 1.950000 0.722555 168 6 0 -5.650340 1.950000 0.712430 169 1 0 -4.378642 1.950000 2.464721 170 6 0 -6.909117 1.950000 -1.446231 171 6 0 -9.357984 1.950000 -2.865938 172 6 0 -6.940690 1.950000 -2.863997 173 6 0 -8.135072 1.950000 -0.739702 174 6 0 -9.341518 1.950000 -1.484508 175 6 0 -8.123404 1.950000 -3.576081 176 1 0 -6.012043 1.950000 -3.415872 177 1 0 -10.288172 1.950000 -0.964070 178 6 0 -8.139635 1.950000 0.722172 179 6 0 -8.147155 1.950000 3.558416 180 6 0 -9.350960 1.950000 1.458963 181 6 0 -6.918371 1.950000 1.436867 182 6 0 -6.959626 1.950000 2.854438 183 6 0 -9.376857 1.950000 2.840232 184 1 0 -10.294021 1.950000 0.932137 185 1 0 -6.034435 1.950000 3.412182 186 6 0 -1.967138 1.950000 -1.449183 187 6 0 -0.944358 1.950000 -2.107839 188 6 0 -1.974157 1.950000 1.467957 189 6 0 -0.947274 1.950000 2.120620 190 6 0 0.282698 1.950000 2.840662 191 6 0 2.713958 1.950000 4.238706 192 6 0 0.286803 1.950000 4.252764 193 6 0 1.495603 1.950000 2.140381 194 6 0 2.718739 1.950000 2.835913 195 6 0 1.502203 1.950000 4.941665 196 1 0 -0.660226 1.950000 4.777153 197 1 0 1.492159 1.950000 1.058210 198 1 0 3.643670 1.950000 4.796620 199 1 0 1.507842 1.950000 -1.058210 200 1 0 -0.643669 1.950000 -4.796620 201 1 0 3.660227 1.950000 -4.777153 202 6 0 4.974158 1.950000 -1.467957 203 6 0 3.944359 1.950000 2.107839 204 6 0 4.967139 1.950000 1.449183 205 6 0 6.184504 1.950000 -0.722555 206 6 0 8.646017 1.950000 0.713356 207 6 0 6.180334 1.950000 0.708299 208 6 0 7.411912 1.950000 -1.382692 209 6 0 8.650341 1.950000 -0.712430 210 6 0 7.403538 1.950000 1.375914 211 1 0 7.378643 1.950000 -2.464721 212 1 0 7.363054 1.950000 2.457635 213 6 0 9.918372 1.950000 -1.436867 214 6 0 12.376858 1.950000 -2.840232 215 6 0 11.139636 1.950000 -0.722172 216 6 0 9.959628 1.950000 -2.854438 217 6 0 11.147156 1.950000 -3.558416 218 6 0 12.350961 1.950000 -1.458963 219 1 0 9.034436 1.950000 -3.412182 220 1 0 13.294022 1.950000 -0.932137 221 6 0 9.909118 1.950000 1.446231 222 6 0 12.357985 1.950000 2.865938 223 6 0 9.940691 1.950000 2.863997 224 6 0 11.135073 1.950000 0.739702 225 6 0 12.341519 1.950000 1.484508 226 6 0 11.123405 1.950000 3.576081 227 1 0 9.012044 1.950000 3.415872 228 1 0 13.288173 1.950000 0.964070 229 8 0 13.499701 1.950000 -3.608074 230 8 0 11.262476 1.950000 -4.914495 231 6 0 10.072628 1.950000 -5.699815 232 1 0 9.469598 2.838812 -5.463404 233 1 0 9.469598 1.061188 -5.463404 234 6 0 10.490966 1.950000 -7.160036 235 1 0 11.089349 1.062713 -7.388716 236 1 0 11.089349 2.837287 -7.388716 237 1 0 9.605935 1.950000 -7.805564 238 6 0 14.769753 1.950000 -2.960950 239 1 0 14.861216 1.061140 -2.319635 240 1 0 14.861216 2.838860 -2.319635 241 6 0 15.834223 1.950000 -4.044410 242 1 0 16.831950 1.950000 -3.592147 243 1 0 15.738537 2.837257 -4.677817 244 1 0 15.738537 1.062743 -4.677817 245 8 0 11.230151 1.950000 4.932243 246 8 0 13.475809 1.950000 3.641150 247 6 0 10.034623 1.950000 5.710256 248 1 0 9.433388 1.061216 5.469795 249 1 0 9.433388 2.838784 5.469795 250 6 0 14.750682 1.950000 3.003822 251 1 0 14.847363 2.838905 2.363316 252 1 0 14.847363 1.061095 2.363316 253 6 0 15.806503 1.950000 4.095801 254 1 0 16.807851 1.950000 3.651607 255 1 0 15.705580 1.062764 4.728395 256 1 0 15.705580 2.837236 4.728395 257 6 0 10.443185 1.950000 7.173110 258 1 0 11.039888 1.062638 7.405960 259 1 0 9.553522 1.950000 7.812119 260 1 0 11.039888 2.837362 7.405960 261 8 0 -8.230149 1.950000 -4.932243 262 8 0 -10.475808 1.950000 -3.641150 263 8 0 -8.262475 1.950000 4.914495 264 8 0 -10.499700 1.950000 3.608075 265 6 0 -11.769752 1.950000 2.960950 266 1 0 -11.861215 1.061140 2.319635 267 1 0 -11.861215 2.838860 2.319635 268 6 0 -7.072627 1.950000 5.699815 269 1 0 -6.469597 1.061188 5.463404 270 1 0 -6.469597 2.838812 5.463404 271 6 0 -12.834222 1.950000 4.044410 272 1 0 -12.738536 1.062743 4.677817 273 1 0 -13.831949 1.950000 3.592147 274 1 0 -12.738536 2.837257 4.677817 275 6 0 -7.490965 1.950000 7.160036 276 1 0 -6.605934 1.950000 7.805564 277 1 0 -8.089347 1.062713 7.388716 278 1 0 -8.089347 2.837287 7.388716 279 6 0 -11.750681 1.950000 -3.003822 280 1 0 -11.847362 2.838905 -2.363316 281 1 0 -11.847362 1.061095 -2.363316 282 6 0 -12.806502 1.950000 -4.095801 283 1 0 -12.705579 2.837236 -4.728395 284 1 0 -13.807850 1.950000 -3.651607 285 1 0 -12.705579 1.062764 -4.728395 286 6 0 -7.034622 1.950000 -5.710256 287 1 0 -6.433387 1.061216 -5.469795 288 1 0 -6.433387 2.838784 -5.469795 289 6 0 -7.443184 1.950000 -7.173110 290 1 0 -6.553521 1.950000 -7.812119 291 1 0 -8.039887 2.837362 -7.405960 292 1 0 -8.039887 1.062638 -7.405960 293 8 0 1.382612 1.950000 -6.301507 294 8 0 1.617389 1.950000 6.301507 295 6 0 0.430328 1.950000 7.093780 296 1 0 -0.173593 1.061258 6.860877 297 1 0 -0.173593 2.838742 6.860877 298 6 0 0.855257 1.950000 8.551979 299 1 0 1.454185 1.062436 8.778670 300 1 0 -0.026781 1.950000 9.201459 301 1 0 1.454185 2.837564 8.778670 302 6 0 2.569673 1.950000 -7.093780 303 1 0 3.173594 2.838742 -6.860877 304 1 0 3.173594 1.061258 -6.860877 305 6 0 2.144744 1.950000 -8.551979 306 1 0 3.026783 1.950000 -9.201459 307 1 0 1.545816 2.837564 -8.778670 308 1 0 1.545816 1.062436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.9 long axis 3.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745601 -1.950001 -2.140381 2 6 0 -2.968737 -1.950001 -2.835913 3 6 0 -2.963956 -1.950001 -4.238706 4 6 0 -1.752201 -1.950001 -4.941665 5 6 0 -0.536801 -1.950001 -4.252764 6 6 0 -0.532697 -1.950001 -2.840662 7 6 0 0.697275 -1.950001 -2.120620 8 1 0 -7.613052 -1.950001 -2.457635 9 6 0 -7.653537 -1.950001 -1.375914 10 6 0 -7.661910 -1.950001 1.382692 11 6 0 -8.896015 -1.950001 -0.713356 12 6 0 -6.430333 -1.950001 -0.708299 13 6 0 -6.434503 -1.950001 0.722555 14 6 0 -8.900340 -1.950001 0.712430 15 1 0 -7.628642 -1.950001 2.464721 16 6 0 -10.159116 -1.950001 -1.446231 17 6 0 -12.607983 -1.950001 -2.865938 18 6 0 -10.190690 -1.950001 -2.863997 19 6 0 -11.385072 -1.950001 -0.739702 20 6 0 -12.591517 -1.950001 -1.484508 21 6 0 -11.373404 -1.950001 -3.576081 22 1 0 -9.262042 -1.950001 -3.415872 23 1 0 -13.538171 -1.950001 -0.964070 24 6 0 -11.389634 -1.950001 0.722172 25 6 0 -11.397155 -1.950001 3.558416 26 6 0 -12.600959 -1.950001 1.458963 27 6 0 -10.168370 -1.950001 1.436867 28 6 0 -10.209626 -1.950001 2.854438 29 6 0 -12.626857 -1.950001 2.840232 30 1 0 -13.544020 -1.950001 0.932137 31 1 0 -9.284434 -1.950001 3.412182 32 6 0 -5.217137 -1.950001 -1.449183 33 6 0 -4.194358 -1.950001 -2.107839 34 6 0 -5.224156 -1.950001 1.467957 35 6 0 -4.197273 -1.950001 2.120620 36 6 0 -2.967301 -1.950001 2.840662 37 6 0 -0.536041 -1.950001 4.238706 38 6 0 -2.963197 -1.950001 4.252764 39 6 0 -1.754397 -1.950001 2.140381 40 6 0 -0.531261 -1.950001 2.835913 41 6 0 -1.747796 -1.950001 4.941665 42 1 0 -3.910225 -1.950001 4.777153 43 1 0 -1.757840 -1.950001 1.058210 44 1 0 0.393670 -1.950001 4.796620 45 1 0 -1.742157 -1.950001 -1.058210 46 1 0 -3.893668 -1.950001 -4.796620 47 1 0 0.410228 -1.950001 -4.777153 48 6 0 1.724159 -1.950001 -1.467957 49 6 0 0.694360 -1.950001 2.107839 50 6 0 1.717139 -1.950001 1.449183 51 6 0 2.934505 -1.950001 -0.722555 52 6 0 5.396018 -1.950001 0.713356 53 6 0 2.930335 -1.950001 0.708299 54 6 0 4.161912 -1.950001 -1.382692 55 6 0 5.400342 -1.950001 -0.712430 56 6 0 4.153539 -1.950001 1.375914 57 1 0 4.128644 -1.950001 -2.464721 58 1 0 4.113054 -1.950001 2.457635 59 6 0 6.668373 -1.950001 -1.436867 60 6 0 9.126859 -1.950001 -2.840232 61 6 0 7.889636 -1.950001 -0.722172 62 6 0 6.709628 -1.950001 -2.854438 63 6 0 7.897157 -1.950001 -3.558416 64 6 0 9.100961 -1.950001 -1.458963 65 1 0 5.784436 -1.950001 -3.412182 66 1 0 10.044022 -1.950001 -0.932137 67 6 0 6.659118 -1.950001 1.446231 68 6 0 9.107986 -1.950001 2.865938 69 6 0 6.690692 -1.950001 2.863997 70 6 0 7.885074 -1.950001 0.739702 71 6 0 9.091520 -1.950001 1.484508 72 6 0 7.873406 -1.950001 3.576081 73 1 0 5.762045 -1.950001 3.415872 74 1 0 10.038173 -1.950001 0.964070 75 8 0 10.249702 -1.950001 -3.608075 76 8 0 8.012477 -1.950001 -4.914495 77 6 0 6.822629 -1.950001 -5.699815 78 1 0 6.219599 -1.061189 -5.463404 79 1 0 6.219599 -2.838813 -5.463404 80 6 0 7.240967 -1.950001 -7.160036 81 1 0 7.839349 -2.837288 -7.388716 82 1 0 7.839349 -1.062714 -7.388716 83 1 0 6.355936 -1.950001 -7.805564 84 6 0 11.519754 -1.950001 -2.960950 85 1 0 11.611217 -2.838861 -2.319635 86 1 0 11.611217 -1.061141 -2.319635 87 6 0 12.584224 -1.950001 -4.044410 88 1 0 13.581951 -1.950001 -3.592147 89 1 0 12.488538 -1.062744 -4.677817 90 1 0 12.488538 -2.837258 -4.677817 91 8 0 7.980151 -1.950001 4.932243 92 8 0 10.225809 -1.950001 3.641150 93 6 0 6.784624 -1.950001 5.710256 94 1 0 6.183388 -2.838785 5.469795 95 1 0 6.183388 -1.061217 5.469795 96 6 0 11.500682 -1.950001 3.003822 97 1 0 11.597364 -1.061096 2.363316 98 1 0 11.597364 -2.838906 2.363316 99 6 0 12.556504 -1.950001 4.095801 100 1 0 13.557852 -1.950001 3.651607 101 1 0 12.455581 -2.837237 4.728395 102 1 0 12.455581 -1.062765 4.728395 103 6 0 7.193185 -1.950001 7.173110 104 1 0 7.789889 -2.837363 7.405960 105 1 0 6.303522 -1.950001 7.812119 106 1 0 7.789889 -1.062639 7.405960 107 8 0 -11.480149 -1.950001 -4.932243 108 8 0 -13.725807 -1.950001 -3.641150 109 8 0 -11.512475 -1.950001 4.914495 110 8 0 -13.749699 -1.950001 3.608074 111 6 0 -15.019752 -1.950001 2.960950 112 1 0 -15.111214 -2.838861 2.319635 113 1 0 -15.111214 -1.061141 2.319635 114 6 0 -10.322626 -1.950001 5.699815 115 1 0 -9.719596 -2.838813 5.463404 116 1 0 -9.719596 -1.061189 5.463404 117 6 0 -16.084221 -1.950001 4.044410 118 1 0 -15.988535 -2.837258 4.677817 119 1 0 -17.081949 -1.950001 3.592147 120 1 0 -15.988535 -1.062744 4.677817 121 6 0 -10.740964 -1.950001 7.160036 122 1 0 -9.855934 -1.950001 7.805564 123 1 0 -11.339347 -2.837288 7.388716 124 1 0 -11.339347 -1.062714 7.388716 125 6 0 -15.000680 -1.950001 -3.003822 126 1 0 -15.097361 -1.061096 -2.363316 127 1 0 -15.097361 -2.838906 -2.363316 128 6 0 -16.056501 -1.950001 -4.095801 129 1 0 -15.955578 -1.062765 -4.728395 130 1 0 -17.057849 -1.950001 -3.651607 131 1 0 -15.955578 -2.837237 -4.728395 132 6 0 -10.284622 -1.950001 -5.710256 133 1 0 -9.683386 -2.838785 -5.469795 134 1 0 -9.683386 -1.061217 -5.469795 135 6 0 -10.693183 -1.950001 -7.173110 136 1 0 -9.803520 -1.950001 -7.812119 137 1 0 -11.289887 -1.062639 -7.405960 138 1 0 -11.289887 -2.837363 -7.405960 139 8 0 -1.867387 -1.950001 -6.301507 140 8 0 -1.632611 -1.950001 6.301507 141 6 0 -2.819671 -1.950001 7.093780 142 1 0 -3.423592 -2.838743 6.860877 143 1 0 -3.423592 -1.061259 6.860877 144 6 0 -2.394743 -1.950001 8.551979 145 1 0 -1.795815 -2.837565 8.778670 146 1 0 -3.276781 -1.950001 9.201459 147 1 0 -1.795815 -1.062437 8.778670 148 6 0 -0.680327 -1.950001 -7.093780 149 1 0 -0.076406 -1.061259 -6.860877 150 1 0 -0.076406 -2.838743 -6.860877 151 6 0 -1.105255 -1.950001 -8.551979 152 1 0 -0.223217 -1.950001 -9.201459 153 1 0 -1.704183 -1.062437 -8.778670 154 1 0 -1.704183 -2.837565 -8.778670 155 6 0 1.754397 1.950001 -2.140381 156 6 0 0.531261 1.950001 -2.835913 157 6 0 0.536041 1.950001 -4.238706 158 6 0 1.747796 1.950001 -4.941665 159 6 0 2.963197 1.950001 -4.252764 160 6 0 2.967301 1.950001 -2.840662 161 6 0 4.197273 1.950001 -2.120620 162 1 0 -4.113054 1.950001 -2.457635 163 6 0 -4.153539 1.950001 -1.375914 164 6 0 -4.161912 1.950001 1.382692 165 6 0 -5.396018 1.950001 -0.713356 166 6 0 -2.930335 1.950001 -0.708299 167 6 0 -2.934505 1.950001 0.722555 168 6 0 -5.400342 1.950001 0.712430 169 1 0 -4.128644 1.950001 2.464721 170 6 0 -6.659118 1.950001 -1.446231 171 6 0 -9.107986 1.950001 -2.865938 172 6 0 -6.690692 1.950001 -2.863997 173 6 0 -7.885074 1.950001 -0.739702 174 6 0 -9.091520 1.950001 -1.484508 175 6 0 -7.873406 1.950001 -3.576081 176 1 0 -5.762045 1.950001 -3.415872 177 1 0 -10.038173 1.950001 -0.964070 178 6 0 -7.889636 1.950001 0.722172 179 6 0 -7.897157 1.950001 3.558416 180 6 0 -9.100961 1.950001 1.458963 181 6 0 -6.668373 1.950001 1.436867 182 6 0 -6.709628 1.950001 2.854438 183 6 0 -9.126859 1.950001 2.840232 184 1 0 -10.044022 1.950001 0.932137 185 1 0 -5.784436 1.950001 3.412182 186 6 0 -1.717139 1.950001 -1.449183 187 6 0 -0.694360 1.950001 -2.107839 188 6 0 -1.724159 1.950001 1.467957 189 6 0 -0.697275 1.950001 2.120620 190 6 0 0.532697 1.950001 2.840662 191 6 0 2.963956 1.950001 4.238706 192 6 0 0.536801 1.950001 4.252764 193 6 0 1.745601 1.950001 2.140381 194 6 0 2.968737 1.950001 2.835913 195 6 0 1.752201 1.950001 4.941665 196 1 0 -0.410228 1.950001 4.777153 197 1 0 1.742157 1.950001 1.058210 198 1 0 3.893668 1.950001 4.796620 199 1 0 1.757840 1.950001 -1.058210 200 1 0 -0.393670 1.950001 -4.796620 201 1 0 3.910225 1.950001 -4.777153 202 6 0 5.224156 1.950001 -1.467957 203 6 0 4.194358 1.950001 2.107839 204 6 0 5.217137 1.950001 1.449183 205 6 0 6.434503 1.950001 -0.722555 206 6 0 8.896015 1.950001 0.713356 207 6 0 6.430333 1.950001 0.708299 208 6 0 7.661910 1.950001 -1.382692 209 6 0 8.900340 1.950001 -0.712430 210 6 0 7.653537 1.950001 1.375914 211 1 0 7.628642 1.950001 -2.464721 212 1 0 7.613052 1.950001 2.457635 213 6 0 10.168370 1.950001 -1.436867 214 6 0 12.626857 1.950001 -2.840232 215 6 0 11.389634 1.950001 -0.722172 216 6 0 10.209626 1.950001 -2.854438 217 6 0 11.397155 1.950001 -3.558416 218 6 0 12.600959 1.950001 -1.458963 219 1 0 9.284434 1.950001 -3.412182 220 1 0 13.544020 1.950001 -0.932137 221 6 0 10.159116 1.950001 1.446231 222 6 0 12.607983 1.950001 2.865938 223 6 0 10.190690 1.950001 2.863997 224 6 0 11.385072 1.950001 0.739702 225 6 0 12.591517 1.950001 1.484508 226 6 0 11.373404 1.950001 3.576081 227 1 0 9.262042 1.950001 3.415872 228 1 0 13.538171 1.950001 0.964070 229 8 0 13.749699 1.950001 -3.608074 230 8 0 11.512475 1.950001 -4.914495 231 6 0 10.322626 1.950001 -5.699815 232 1 0 9.719596 2.838813 -5.463404 233 1 0 9.719596 1.061189 -5.463404 234 6 0 10.740964 1.950001 -7.160036 235 1 0 11.339347 1.062714 -7.388716 236 1 0 11.339347 2.837288 -7.388716 237 1 0 9.855934 1.950001 -7.805564 238 6 0 15.019752 1.950001 -2.960950 239 1 0 15.111214 1.061141 -2.319635 240 1 0 15.111214 2.838861 -2.319635 241 6 0 16.084221 1.950001 -4.044410 242 1 0 17.081949 1.950001 -3.592147 243 1 0 15.988535 2.837258 -4.677817 244 1 0 15.988535 1.062744 -4.677817 245 8 0 11.480149 1.950001 4.932243 246 8 0 13.725807 1.950001 3.641150 247 6 0 10.284622 1.950001 5.710256 248 1 0 9.683386 1.061217 5.469795 249 1 0 9.683386 2.838785 5.469795 250 6 0 15.000680 1.950001 3.003822 251 1 0 15.097361 2.838906 2.363316 252 1 0 15.097361 1.061096 2.363316 253 6 0 16.056501 1.950001 4.095801 254 1 0 17.057849 1.950001 3.651607 255 1 0 15.955578 1.062765 4.728395 256 1 0 15.955578 2.837237 4.728395 257 6 0 10.693183 1.950001 7.173110 258 1 0 11.289887 1.062639 7.405960 259 1 0 9.803520 1.950001 7.812119 260 1 0 11.289887 2.837363 7.405960 261 8 0 -7.980151 1.950001 -4.932243 262 8 0 -10.225809 1.950001 -3.641150 263 8 0 -8.012477 1.950001 4.914495 264 8 0 -10.249702 1.950001 3.608075 265 6 0 -11.519754 1.950001 2.960950 266 1 0 -11.611217 1.061141 2.319635 267 1 0 -11.611217 2.838861 2.319635 268 6 0 -6.822629 1.950001 5.699815 269 1 0 -6.219599 1.061189 5.463404 270 1 0 -6.219599 2.838813 5.463404 271 6 0 -12.584224 1.950001 4.044410 272 1 0 -12.488538 1.062744 4.677817 273 1 0 -13.581951 1.950001 3.592147 274 1 0 -12.488538 2.837258 4.677817 275 6 0 -7.240967 1.950001 7.160036 276 1 0 -6.355936 1.950001 7.805564 277 1 0 -7.839349 1.062714 7.388716 278 1 0 -7.839349 2.837288 7.388716 279 6 0 -11.500682 1.950001 -3.003822 280 1 0 -11.597364 2.838906 -2.363316 281 1 0 -11.597364 1.061096 -2.363316 282 6 0 -12.556504 1.950001 -4.095801 283 1 0 -12.455581 2.837237 -4.728395 284 1 0 -13.557852 1.950001 -3.651607 285 1 0 -12.455581 1.062765 -4.728395 286 6 0 -6.784624 1.950001 -5.710256 287 1 0 -6.183388 1.061217 -5.469795 288 1 0 -6.183388 2.838785 -5.469795 289 6 0 -7.193185 1.950001 -7.173110 290 1 0 -6.303522 1.950001 -7.812119 291 1 0 -7.789889 2.837363 -7.405960 292 1 0 -7.789889 1.062639 -7.405960 293 8 0 1.632611 1.950001 -6.301507 294 8 0 1.867387 1.950001 6.301507 295 6 0 0.680327 1.950001 7.093780 296 1 0 0.076406 1.061259 6.860877 297 1 0 0.076406 2.838743 6.860877 298 6 0 1.105255 1.950001 8.551979 299 1 0 1.704183 1.062437 8.778670 300 1 0 0.223217 1.950001 9.201459 301 1 0 1.704183 2.837565 8.778670 302 6 0 2.819671 1.950001 -7.093780 303 1 0 3.423592 2.838743 -6.860877 304 1 0 3.423592 1.061259 -6.860877 305 6 0 2.394743 1.950001 -8.551979 306 1 0 3.276781 1.950001 -9.201459 307 1 0 1.795815 2.837565 -8.778670 308 1 0 1.795815 1.062437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.9 long axis 4.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995602 -1.950001 -2.140381 2 6 0 -3.218737 -1.950001 -2.835913 3 6 0 -3.213957 -1.950001 -4.238706 4 6 0 -2.002202 -1.950001 -4.941665 5 6 0 -0.786802 -1.950001 -4.252764 6 6 0 -0.782697 -1.950001 -2.840662 7 6 0 0.447275 -1.950001 -2.120620 8 1 0 -7.863053 -1.950001 -2.457635 9 6 0 -7.903537 -1.950001 -1.375914 10 6 0 -7.911911 -1.950001 1.382692 11 6 0 -9.146016 -1.950001 -0.713356 12 6 0 -6.680333 -1.950001 -0.708299 13 6 0 -6.684503 -1.950001 0.722555 14 6 0 -9.150340 -1.950001 0.712430 15 1 0 -7.878642 -1.950001 2.464721 16 6 0 -10.409117 -1.950001 -1.446231 17 6 0 -12.857984 -1.950001 -2.865938 18 6 0 -10.440690 -1.950001 -2.863997 19 6 0 -11.635072 -1.950001 -0.739702 20 6 0 -12.841518 -1.950001 -1.484508 21 6 0 -11.623404 -1.950001 -3.576081 22 1 0 -9.512043 -1.950001 -3.415872 23 1 0 -13.788172 -1.950001 -0.964070 24 6 0 -11.639635 -1.950001 0.722172 25 6 0 -11.647155 -1.950001 3.558416 26 6 0 -12.850960 -1.950001 1.458963 27 6 0 -10.418371 -1.950001 1.436867 28 6 0 -10.459626 -1.950001 2.854438 29 6 0 -12.876857 -1.950001 2.840232 30 1 0 -13.794021 -1.950001 0.932137 31 1 0 -9.534435 -1.950001 3.412182 32 6 0 -5.467138 -1.950001 -1.449183 33 6 0 -4.444358 -1.950001 -2.107839 34 6 0 -5.474157 -1.950001 1.467957 35 6 0 -4.447274 -1.950001 2.120620 36 6 0 -3.217302 -1.950001 2.840662 37 6 0 -0.786042 -1.950001 4.238706 38 6 0 -3.213197 -1.950001 4.252764 39 6 0 -2.004397 -1.950001 2.140381 40 6 0 -0.781261 -1.950001 2.835913 41 6 0 -1.997797 -1.950001 4.941665 42 1 0 -4.160226 -1.950001 4.777153 43 1 0 -2.007841 -1.950001 1.058210 44 1 0 0.143670 -1.950001 4.796620 45 1 0 -1.992158 -1.950001 -1.058210 46 1 0 -4.143669 -1.950001 -4.796620 47 1 0 0.160227 -1.950001 -4.777153 48 6 0 1.474158 -1.950001 -1.467957 49 6 0 0.444359 -1.950001 2.107839 50 6 0 1.467139 -1.950001 1.449183 51 6 0 2.684504 -1.950001 -0.722555 52 6 0 5.146017 -1.950001 0.713356 53 6 0 2.680334 -1.950001 0.708299 54 6 0 3.911912 -1.950001 -1.382692 55 6 0 5.150341 -1.950001 -0.712430 56 6 0 3.903538 -1.950001 1.375914 57 1 0 3.878643 -1.950001 -2.464721 58 1 0 3.863054 -1.950001 2.457635 59 6 0 6.418372 -1.950001 -1.436867 60 6 0 8.876858 -1.950001 -2.840232 61 6 0 7.639636 -1.950001 -0.722172 62 6 0 6.459628 -1.950001 -2.854438 63 6 0 7.647156 -1.950001 -3.558416 64 6 0 8.850961 -1.950001 -1.458963 65 1 0 5.534436 -1.950001 -3.412182 66 1 0 9.794022 -1.950001 -0.932137 67 6 0 6.409118 -1.950001 1.446231 68 6 0 8.857985 -1.950001 2.865938 69 6 0 6.440691 -1.950001 2.863997 70 6 0 7.635073 -1.950001 0.739702 71 6 0 8.841519 -1.950001 1.484508 72 6 0 7.623405 -1.950001 3.576081 73 1 0 5.512044 -1.950001 3.415872 74 1 0 9.788173 -1.950001 0.964070 75 8 0 9.999701 -1.950001 -3.608075 76 8 0 7.762476 -1.950001 -4.914495 77 6 0 6.572628 -1.950001 -5.699815 78 1 0 5.969598 -1.061189 -5.463404 79 1 0 5.969598 -2.838813 -5.463404 80 6 0 6.990966 -1.950001 -7.160036 81 1 0 7.589349 -2.837288 -7.388716 82 1 0 7.589349 -1.062714 -7.388716 83 1 0 6.105935 -1.950001 -7.805564 84 6 0 11.269753 -1.950001 -2.960950 85 1 0 11.361216 -2.838861 -2.319635 86 1 0 11.361216 -1.061141 -2.319635 87 6 0 12.334223 -1.950001 -4.044410 88 1 0 13.331950 -1.950001 -3.592147 89 1 0 12.238537 -1.062744 -4.677817 90 1 0 12.238537 -2.837258 -4.677817 91 8 0 7.730151 -1.950001 4.932243 92 8 0 9.975809 -1.950001 3.641150 93 6 0 6.534623 -1.950001 5.710256 94 1 0 5.933388 -2.838785 5.469795 95 1 0 5.933388 -1.061217 5.469795 96 6 0 11.250682 -1.950001 3.003822 97 1 0 11.347363 -1.061096 2.363316 98 1 0 11.347363 -2.838906 2.363316 99 6 0 12.306503 -1.950001 4.095801 100 1 0 13.307851 -1.950001 3.651607 101 1 0 12.205580 -2.837237 4.728395 102 1 0 12.205580 -1.062765 4.728395 103 6 0 6.943185 -1.950001 7.173110 104 1 0 7.539888 -2.837363 7.405960 105 1 0 6.053522 -1.950001 7.812119 106 1 0 7.539888 -1.062639 7.405960 107 8 0 -11.730149 -1.950001 -4.932243 108 8 0 -13.975808 -1.950001 -3.641150 109 8 0 -11.762475 -1.950001 4.914495 110 8 0 -13.999700 -1.950001 3.608074 111 6 0 -15.269752 -1.950001 2.960950 112 1 0 -15.361215 -2.838861 2.319635 113 1 0 -15.361215 -1.061141 2.319635 114 6 0 -10.572627 -1.950001 5.699815 115 1 0 -9.969597 -2.838813 5.463404 116 1 0 -9.969597 -1.061189 5.463404 117 6 0 -16.334222 -1.950001 4.044410 118 1 0 -16.238536 -2.837258 4.677817 119 1 0 -17.331949 -1.950001 3.592147 120 1 0 -16.238536 -1.062744 4.677817 121 6 0 -10.990965 -1.950001 7.160036 122 1 0 -10.105934 -1.950001 7.805564 123 1 0 -11.589347 -2.837288 7.388716 124 1 0 -11.589347 -1.062714 7.388716 125 6 0 -15.250681 -1.950001 -3.003822 126 1 0 -15.347362 -1.061096 -2.363316 127 1 0 -15.347362 -2.838906 -2.363316 128 6 0 -16.306502 -1.950001 -4.095801 129 1 0 -16.205579 -1.062765 -4.728395 130 1 0 -17.307850 -1.950001 -3.651607 131 1 0 -16.205579 -2.837237 -4.728395 132 6 0 -10.534622 -1.950001 -5.710256 133 1 0 -9.933387 -2.838785 -5.469795 134 1 0 -9.933387 -1.061217 -5.469795 135 6 0 -10.943184 -1.950001 -7.173110 136 1 0 -10.053521 -1.950001 -7.812119 137 1 0 -11.539887 -1.062639 -7.405960 138 1 0 -11.539887 -2.837363 -7.405960 139 8 0 -2.117388 -1.950001 -6.301507 140 8 0 -1.882611 -1.950001 6.301507 141 6 0 -3.069672 -1.950001 7.093780 142 1 0 -3.673593 -2.838743 6.860877 143 1 0 -3.673593 -1.061259 6.860877 144 6 0 -2.644743 -1.950001 8.551979 145 1 0 -2.045815 -2.837565 8.778670 146 1 0 -3.526781 -1.950001 9.201459 147 1 0 -2.045815 -1.062437 8.778670 148 6 0 -0.930327 -1.950001 -7.093780 149 1 0 -0.326406 -1.061259 -6.860877 150 1 0 -0.326406 -2.838743 -6.860877 151 6 0 -1.355256 -1.950001 -8.551979 152 1 0 -0.473217 -1.950001 -9.201459 153 1 0 -1.954184 -1.062437 -8.778670 154 1 0 -1.954184 -2.837565 -8.778670 155 6 0 2.004397 1.950001 -2.140381 156 6 0 0.781261 1.950001 -2.835913 157 6 0 0.786042 1.950001 -4.238706 158 6 0 1.997797 1.950001 -4.941665 159 6 0 3.213197 1.950001 -4.252764 160 6 0 3.217302 1.950001 -2.840662 161 6 0 4.447274 1.950001 -2.120620 162 1 0 -3.863054 1.950001 -2.457635 163 6 0 -3.903538 1.950001 -1.375914 164 6 0 -3.911912 1.950001 1.382692 165 6 0 -5.146017 1.950001 -0.713356 166 6 0 -2.680334 1.950001 -0.708299 167 6 0 -2.684504 1.950001 0.722555 168 6 0 -5.150341 1.950001 0.712430 169 1 0 -3.878643 1.950001 2.464721 170 6 0 -6.409118 1.950001 -1.446231 171 6 0 -8.857985 1.950001 -2.865938 172 6 0 -6.440691 1.950001 -2.863997 173 6 0 -7.635073 1.950001 -0.739702 174 6 0 -8.841519 1.950001 -1.484508 175 6 0 -7.623405 1.950001 -3.576081 176 1 0 -5.512044 1.950001 -3.415872 177 1 0 -9.788173 1.950001 -0.964070 178 6 0 -7.639636 1.950001 0.722172 179 6 0 -7.647156 1.950001 3.558416 180 6 0 -8.850961 1.950001 1.458963 181 6 0 -6.418372 1.950001 1.436867 182 6 0 -6.459628 1.950001 2.854438 183 6 0 -8.876858 1.950001 2.840232 184 1 0 -9.794022 1.950001 0.932137 185 1 0 -5.534436 1.950001 3.412182 186 6 0 -1.467139 1.950001 -1.449183 187 6 0 -0.444359 1.950001 -2.107839 188 6 0 -1.474158 1.950001 1.467957 189 6 0 -0.447275 1.950001 2.120620 190 6 0 0.782697 1.950001 2.840662 191 6 0 3.213957 1.950001 4.238706 192 6 0 0.786802 1.950001 4.252764 193 6 0 1.995602 1.950001 2.140381 194 6 0 3.218737 1.950001 2.835913 195 6 0 2.002202 1.950001 4.941665 196 1 0 -0.160227 1.950001 4.777153 197 1 0 1.992158 1.950001 1.058210 198 1 0 4.143669 1.950001 4.796620 199 1 0 2.007841 1.950001 -1.058210 200 1 0 -0.143670 1.950001 -4.796620 201 1 0 4.160226 1.950001 -4.777153 202 6 0 5.474157 1.950001 -1.467957 203 6 0 4.444358 1.950001 2.107839 204 6 0 5.467138 1.950001 1.449183 205 6 0 6.684503 1.950001 -0.722555 206 6 0 9.146016 1.950001 0.713356 207 6 0 6.680333 1.950001 0.708299 208 6 0 7.911911 1.950001 -1.382692 209 6 0 9.150340 1.950001 -0.712430 210 6 0 7.903537 1.950001 1.375914 211 1 0 7.878642 1.950001 -2.464721 212 1 0 7.863053 1.950001 2.457635 213 6 0 10.418371 1.950001 -1.436867 214 6 0 12.876857 1.950001 -2.840232 215 6 0 11.639635 1.950001 -0.722172 216 6 0 10.459626 1.950001 -2.854438 217 6 0 11.647155 1.950001 -3.558416 218 6 0 12.850960 1.950001 -1.458963 219 1 0 9.534435 1.950001 -3.412182 220 1 0 13.794021 1.950001 -0.932137 221 6 0 10.409117 1.950001 1.446231 222 6 0 12.857984 1.950001 2.865938 223 6 0 10.440690 1.950001 2.863997 224 6 0 11.635072 1.950001 0.739702 225 6 0 12.841518 1.950001 1.484508 226 6 0 11.623404 1.950001 3.576081 227 1 0 9.512043 1.950001 3.415872 228 1 0 13.788172 1.950001 0.964070 229 8 0 13.999700 1.950001 -3.608074 230 8 0 11.762475 1.950001 -4.914495 231 6 0 10.572627 1.950001 -5.699815 232 1 0 9.969597 2.838813 -5.463404 233 1 0 9.969597 1.061189 -5.463404 234 6 0 10.990965 1.950001 -7.160036 235 1 0 11.589347 1.062714 -7.388716 236 1 0 11.589347 2.837288 -7.388716 237 1 0 10.105934 1.950001 -7.805564 238 6 0 15.269752 1.950001 -2.960950 239 1 0 15.361215 1.061141 -2.319635 240 1 0 15.361215 2.838861 -2.319635 241 6 0 16.334222 1.950001 -4.044410 242 1 0 17.331949 1.950001 -3.592147 243 1 0 16.238536 2.837258 -4.677817 244 1 0 16.238536 1.062744 -4.677817 245 8 0 11.730149 1.950001 4.932243 246 8 0 13.975808 1.950001 3.641150 247 6 0 10.534622 1.950001 5.710256 248 1 0 9.933387 1.061217 5.469795 249 1 0 9.933387 2.838785 5.469795 250 6 0 15.250681 1.950001 3.003822 251 1 0 15.347362 2.838906 2.363316 252 1 0 15.347362 1.061096 2.363316 253 6 0 16.306502 1.950001 4.095801 254 1 0 17.307850 1.950001 3.651607 255 1 0 16.205579 1.062765 4.728395 256 1 0 16.205579 2.837237 4.728395 257 6 0 10.943184 1.950001 7.173110 258 1 0 11.539887 1.062639 7.405960 259 1 0 10.053521 1.950001 7.812119 260 1 0 11.539887 2.837363 7.405960 261 8 0 -7.730151 1.950001 -4.932243 262 8 0 -9.975809 1.950001 -3.641150 263 8 0 -7.762476 1.950001 4.914495 264 8 0 -9.999701 1.950001 3.608075 265 6 0 -11.269753 1.950001 2.960950 266 1 0 -11.361216 1.061141 2.319635 267 1 0 -11.361216 2.838861 2.319635 268 6 0 -6.572628 1.950001 5.699815 269 1 0 -5.969598 1.061189 5.463404 270 1 0 -5.969598 2.838813 5.463404 271 6 0 -12.334223 1.950001 4.044410 272 1 0 -12.238537 1.062744 4.677817 273 1 0 -13.331950 1.950001 3.592147 274 1 0 -12.238537 2.837258 4.677817 275 6 0 -6.990966 1.950001 7.160036 276 1 0 -6.105935 1.950001 7.805564 277 1 0 -7.589349 1.062714 7.388716 278 1 0 -7.589349 2.837288 7.388716 279 6 0 -11.250682 1.950001 -3.003822 280 1 0 -11.347363 2.838906 -2.363316 281 1 0 -11.347363 1.061096 -2.363316 282 6 0 -12.306503 1.950001 -4.095801 283 1 0 -12.205580 2.837237 -4.728395 284 1 0 -13.307851 1.950001 -3.651607 285 1 0 -12.205580 1.062765 -4.728395 286 6 0 -6.534623 1.950001 -5.710256 287 1 0 -5.933388 1.061217 -5.469795 288 1 0 -5.933388 2.838785 -5.469795 289 6 0 -6.943185 1.950001 -7.173110 290 1 0 -6.053522 1.950001 -7.812119 291 1 0 -7.539888 2.837363 -7.405960 292 1 0 -7.539888 1.062639 -7.405960 293 8 0 1.882611 1.950001 -6.301507 294 8 0 2.117388 1.950001 6.301507 295 6 0 0.930327 1.950001 7.093780 296 1 0 0.326406 1.061259 6.860877 297 1 0 0.326406 2.838743 6.860877 298 6 0 1.355256 1.950001 8.551979 299 1 0 1.954184 1.062437 8.778670 300 1 0 0.473217 1.950001 9.201459 301 1 0 1.954184 2.837565 8.778670 302 6 0 3.069672 1.950001 -7.093780 303 1 0 3.673593 2.838743 -6.860877 304 1 0 3.673593 1.061259 -6.860877 305 6 0 2.644743 1.950001 -8.551979 306 1 0 3.526781 1.950001 -9.201459 307 1 0 2.045815 2.837565 -8.778670 308 1 0 2.045815 1.062437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.9 long axis 4.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245602 -1.950000 -2.140381 2 6 0 -3.468738 -1.950000 -2.835913 3 6 0 -3.463957 -1.950000 -4.238706 4 6 0 -2.252202 -1.950000 -4.941665 5 6 0 -1.036802 -1.950000 -4.252764 6 6 0 -1.032697 -1.950000 -2.840662 7 6 0 0.197274 -1.950000 -2.120620 8 1 0 -8.113053 -1.950000 -2.457635 9 6 0 -8.153538 -1.950000 -1.375914 10 6 0 -8.161911 -1.950000 1.382692 11 6 0 -9.396016 -1.950000 -0.713356 12 6 0 -6.930333 -1.950000 -0.708299 13 6 0 -6.934504 -1.950000 0.722555 14 6 0 -9.400341 -1.950000 0.712430 15 1 0 -8.128643 -1.950000 2.464721 16 6 0 -10.659117 -1.950000 -1.446231 17 6 0 -13.107984 -1.950000 -2.865938 18 6 0 -10.690691 -1.950000 -2.863997 19 6 0 -11.885072 -1.950000 -0.739702 20 6 0 -13.091518 -1.950000 -1.484508 21 6 0 -11.873405 -1.950000 -3.576081 22 1 0 -9.762043 -1.950000 -3.415872 23 1 0 -14.038172 -1.950000 -0.964070 24 6 0 -11.889635 -1.950000 0.722172 25 6 0 -11.897156 -1.950000 3.558416 26 6 0 -13.100960 -1.950000 1.458963 27 6 0 -10.668371 -1.950000 1.436867 28 6 0 -10.709627 -1.950000 2.854438 29 6 0 -13.126858 -1.950000 2.840232 30 1 0 -14.044021 -1.950000 0.932137 31 1 0 -9.784435 -1.950000 3.412182 32 6 0 -5.717138 -1.950000 -1.449183 33 6 0 -4.694359 -1.950000 -2.107839 34 6 0 -5.724157 -1.950000 1.467957 35 6 0 -4.697274 -1.950000 2.120620 36 6 0 -3.467302 -1.950000 2.840662 37 6 0 -1.036042 -1.950000 4.238706 38 6 0 -3.463198 -1.950000 4.252764 39 6 0 -2.254398 -1.950000 2.140381 40 6 0 -1.031262 -1.950000 2.835913 41 6 0 -2.247797 -1.950000 4.941665 42 1 0 -4.410226 -1.950000 4.777153 43 1 0 -2.257841 -1.950000 1.058210 44 1 0 -0.106331 -1.950000 4.796620 45 1 0 -2.242158 -1.950000 -1.058210 46 1 0 -4.393669 -1.950000 -4.796620 47 1 0 -0.089773 -1.950000 -4.777153 48 6 0 1.224158 -1.950000 -1.467957 49 6 0 0.194359 -1.950000 2.107839 50 6 0 1.217139 -1.950000 1.449183 51 6 0 2.434504 -1.950000 -0.722555 52 6 0 4.896017 -1.950000 0.713356 53 6 0 2.430334 -1.950000 0.708299 54 6 0 3.661911 -1.950000 -1.382692 55 6 0 4.900341 -1.950000 -0.712430 56 6 0 3.653538 -1.950000 1.375914 57 1 0 3.628643 -1.950000 -2.464721 58 1 0 3.613053 -1.950000 2.457635 59 6 0 6.168372 -1.950000 -1.436867 60 6 0 8.626858 -1.950000 -2.840232 61 6 0 7.389635 -1.950000 -0.722172 62 6 0 6.209627 -1.950000 -2.854438 63 6 0 7.397156 -1.950000 -3.558416 64 6 0 8.600960 -1.950000 -1.458963 65 1 0 5.284435 -1.950000 -3.412182 66 1 0 9.544021 -1.950000 -0.932137 67 6 0 6.159117 -1.950000 1.446231 68 6 0 8.607985 -1.950000 2.865938 69 6 0 6.190691 -1.950000 2.863997 70 6 0 7.385073 -1.950000 0.739702 71 6 0 8.591519 -1.950000 1.484508 72 6 0 7.373405 -1.950000 3.576081 73 1 0 5.262044 -1.950000 3.415872 74 1 0 9.538172 -1.950000 0.964070 75 8 0 9.749701 -1.950000 -3.608075 76 8 0 7.512476 -1.950000 -4.914495 77 6 0 6.322628 -1.950000 -5.699815 78 1 0 5.719598 -1.061188 -5.463404 79 1 0 5.719598 -2.838812 -5.463404 80 6 0 6.740966 -1.950000 -7.160036 81 1 0 7.339348 -2.837287 -7.388716 82 1 0 7.339348 -1.062713 -7.388716 83 1 0 5.855935 -1.950000 -7.805564 84 6 0 11.019753 -1.950000 -2.960950 85 1 0 11.111216 -2.838860 -2.319635 86 1 0 11.111216 -1.061140 -2.319635 87 6 0 12.084223 -1.950000 -4.044410 88 1 0 13.081950 -1.950000 -3.592147 89 1 0 11.988537 -1.062743 -4.677817 90 1 0 11.988537 -2.837257 -4.677817 91 8 0 7.480150 -1.950000 4.932243 92 8 0 9.725808 -1.950000 3.641150 93 6 0 6.284623 -1.950000 5.710256 94 1 0 5.683387 -2.838784 5.469795 95 1 0 5.683387 -1.061216 5.469795 96 6 0 11.000682 -1.950000 3.003822 97 1 0 11.097363 -1.061095 2.363316 98 1 0 11.097363 -2.838905 2.363316 99 6 0 12.056503 -1.950000 4.095801 100 1 0 13.057851 -1.950000 3.651607 101 1 0 11.955580 -2.837236 4.728395 102 1 0 11.955580 -1.062764 4.728395 103 6 0 6.693184 -1.950000 7.173110 104 1 0 7.289888 -2.837362 7.405960 105 1 0 5.803521 -1.950000 7.812119 106 1 0 7.289888 -1.062638 7.405960 107 8 0 -11.980150 -1.950000 -4.932243 108 8 0 -14.225808 -1.950000 -3.641150 109 8 0 -12.012476 -1.950000 4.914495 110 8 0 -14.249700 -1.950000 3.608074 111 6 0 -15.519753 -1.950000 2.960950 112 1 0 -15.611215 -2.838860 2.319635 113 1 0 -15.611215 -1.061140 2.319635 114 6 0 -10.822627 -1.950000 5.699815 115 1 0 -10.219597 -2.838812 5.463404 116 1 0 -10.219597 -1.061188 5.463404 117 6 0 -16.584222 -1.950000 4.044410 118 1 0 -16.488536 -2.837257 4.677817 119 1 0 -17.581949 -1.950000 3.592147 120 1 0 -16.488536 -1.062743 4.677817 121 6 0 -11.240965 -1.950000 7.160036 122 1 0 -10.355935 -1.950000 7.805564 123 1 0 -11.839348 -2.837287 7.388716 124 1 0 -11.839348 -1.062713 7.388716 125 6 0 -15.500681 -1.950000 -3.003822 126 1 0 -15.597362 -1.061095 -2.363316 127 1 0 -15.597362 -2.838905 -2.363316 128 6 0 -16.556502 -1.950000 -4.095801 129 1 0 -16.455579 -1.062764 -4.728395 130 1 0 -17.557850 -1.950000 -3.651607 131 1 0 -16.455579 -2.837236 -4.728395 132 6 0 -10.784623 -1.950000 -5.710256 133 1 0 -10.183387 -2.838784 -5.469795 134 1 0 -10.183387 -1.061216 -5.469795 135 6 0 -11.193184 -1.950000 -7.173110 136 1 0 -10.303521 -1.950000 -7.812119 137 1 0 -11.789887 -1.062638 -7.405960 138 1 0 -11.789887 -2.837362 -7.405960 139 8 0 -2.367388 -1.950000 -6.301507 140 8 0 -2.132612 -1.950000 6.301507 141 6 0 -3.319672 -1.950000 7.093780 142 1 0 -3.923593 -2.838742 6.860877 143 1 0 -3.923593 -1.061258 6.860877 144 6 0 -2.894744 -1.950000 8.551979 145 1 0 -2.295816 -2.837564 8.778670 146 1 0 -3.776782 -1.950000 9.201459 147 1 0 -2.295816 -1.062436 8.778670 148 6 0 -1.180327 -1.950000 -7.093780 149 1 0 -0.576406 -1.061258 -6.860877 150 1 0 -0.576406 -2.838742 -6.860877 151 6 0 -1.605256 -1.950000 -8.551979 152 1 0 -0.723218 -1.950000 -9.201459 153 1 0 -2.204184 -1.062436 -8.778670 154 1 0 -2.204184 -2.837564 -8.778670 155 6 0 2.254398 1.950000 -2.140381 156 6 0 1.031262 1.950000 -2.835913 157 6 0 1.036042 1.950000 -4.238706 158 6 0 2.247797 1.950000 -4.941665 159 6 0 3.463198 1.950000 -4.252764 160 6 0 3.467302 1.950000 -2.840662 161 6 0 4.697274 1.950000 -2.120620 162 1 0 -3.613053 1.950000 -2.457635 163 6 0 -3.653538 1.950000 -1.375914 164 6 0 -3.661911 1.950000 1.382692 165 6 0 -4.896017 1.950000 -0.713356 166 6 0 -2.430334 1.950000 -0.708299 167 6 0 -2.434504 1.950000 0.722555 168 6 0 -4.900341 1.950000 0.712430 169 1 0 -3.628643 1.950000 2.464721 170 6 0 -6.159117 1.950000 -1.446231 171 6 0 -8.607985 1.950000 -2.865938 172 6 0 -6.190691 1.950000 -2.863997 173 6 0 -7.385073 1.950000 -0.739702 174 6 0 -8.591519 1.950000 -1.484508 175 6 0 -7.373405 1.950000 -3.576081 176 1 0 -5.262044 1.950000 -3.415872 177 1 0 -9.538172 1.950000 -0.964070 178 6 0 -7.389635 1.950000 0.722172 179 6 0 -7.397156 1.950000 3.558416 180 6 0 -8.600960 1.950000 1.458963 181 6 0 -6.168372 1.950000 1.436867 182 6 0 -6.209627 1.950000 2.854438 183 6 0 -8.626858 1.950000 2.840232 184 1 0 -9.544021 1.950000 0.932137 185 1 0 -5.284435 1.950000 3.412182 186 6 0 -1.217139 1.950000 -1.449183 187 6 0 -0.194359 1.950000 -2.107839 188 6 0 -1.224158 1.950000 1.467957 189 6 0 -0.197274 1.950000 2.120620 190 6 0 1.032697 1.950000 2.840662 191 6 0 3.463957 1.950000 4.238706 192 6 0 1.036802 1.950000 4.252764 193 6 0 2.245602 1.950000 2.140381 194 6 0 3.468738 1.950000 2.835913 195 6 0 2.252202 1.950000 4.941665 196 1 0 0.089773 1.950000 4.777153 197 1 0 2.242158 1.950000 1.058210 198 1 0 4.393669 1.950000 4.796620 199 1 0 2.257841 1.950000 -1.058210 200 1 0 0.106331 1.950000 -4.796620 201 1 0 4.410226 1.950000 -4.777153 202 6 0 5.724157 1.950000 -1.467957 203 6 0 4.694359 1.950000 2.107839 204 6 0 5.717138 1.950000 1.449183 205 6 0 6.934504 1.950000 -0.722555 206 6 0 9.396016 1.950000 0.713356 207 6 0 6.930333 1.950000 0.708299 208 6 0 8.161911 1.950000 -1.382692 209 6 0 9.400341 1.950000 -0.712430 210 6 0 8.153538 1.950000 1.375914 211 1 0 8.128643 1.950000 -2.464721 212 1 0 8.113053 1.950000 2.457635 213 6 0 10.668371 1.950000 -1.436867 214 6 0 13.126858 1.950000 -2.840232 215 6 0 11.889635 1.950000 -0.722172 216 6 0 10.709627 1.950000 -2.854438 217 6 0 11.897156 1.950000 -3.558416 218 6 0 13.100960 1.950000 -1.458963 219 1 0 9.784435 1.950000 -3.412182 220 1 0 14.044021 1.950000 -0.932137 221 6 0 10.659117 1.950000 1.446231 222 6 0 13.107984 1.950000 2.865938 223 6 0 10.690691 1.950000 2.863997 224 6 0 11.885072 1.950000 0.739702 225 6 0 13.091518 1.950000 1.484508 226 6 0 11.873405 1.950000 3.576081 227 1 0 9.762043 1.950000 3.415872 228 1 0 14.038172 1.950000 0.964070 229 8 0 14.249700 1.950000 -3.608074 230 8 0 12.012476 1.950000 -4.914495 231 6 0 10.822627 1.950000 -5.699815 232 1 0 10.219597 2.838812 -5.463404 233 1 0 10.219597 1.061188 -5.463404 234 6 0 11.240965 1.950000 -7.160036 235 1 0 11.839348 1.062713 -7.388716 236 1 0 11.839348 2.837287 -7.388716 237 1 0 10.355935 1.950000 -7.805564 238 6 0 15.519753 1.950000 -2.960950 239 1 0 15.611215 1.061140 -2.319635 240 1 0 15.611215 2.838860 -2.319635 241 6 0 16.584222 1.950000 -4.044410 242 1 0 17.581949 1.950000 -3.592147 243 1 0 16.488536 2.837257 -4.677817 244 1 0 16.488536 1.062743 -4.677817 245 8 0 11.980150 1.950000 4.932243 246 8 0 14.225808 1.950000 3.641150 247 6 0 10.784623 1.950000 5.710256 248 1 0 10.183387 1.061216 5.469795 249 1 0 10.183387 2.838784 5.469795 250 6 0 15.500681 1.950000 3.003822 251 1 0 15.597362 2.838905 2.363316 252 1 0 15.597362 1.061095 2.363316 253 6 0 16.556502 1.950000 4.095801 254 1 0 17.557850 1.950000 3.651607 255 1 0 16.455579 1.062764 4.728395 256 1 0 16.455579 2.837236 4.728395 257 6 0 11.193184 1.950000 7.173110 258 1 0 11.789887 1.062638 7.405960 259 1 0 10.303521 1.950000 7.812119 260 1 0 11.789887 2.837362 7.405960 261 8 0 -7.480150 1.950000 -4.932243 262 8 0 -9.725808 1.950000 -3.641150 263 8 0 -7.512476 1.950000 4.914495 264 8 0 -9.749701 1.950000 3.608075 265 6 0 -11.019753 1.950000 2.960950 266 1 0 -11.111216 1.061140 2.319635 267 1 0 -11.111216 2.838860 2.319635 268 6 0 -6.322628 1.950000 5.699815 269 1 0 -5.719598 1.061188 5.463404 270 1 0 -5.719598 2.838812 5.463404 271 6 0 -12.084223 1.950000 4.044410 272 1 0 -11.988537 1.062743 4.677817 273 1 0 -13.081950 1.950000 3.592147 274 1 0 -11.988537 2.837257 4.677817 275 6 0 -6.740966 1.950000 7.160036 276 1 0 -5.855935 1.950000 7.805564 277 1 0 -7.339348 1.062713 7.388716 278 1 0 -7.339348 2.837287 7.388716 279 6 0 -11.000682 1.950000 -3.003822 280 1 0 -11.097363 2.838905 -2.363316 281 1 0 -11.097363 1.061095 -2.363316 282 6 0 -12.056503 1.950000 -4.095801 283 1 0 -11.955580 2.837236 -4.728395 284 1 0 -13.057851 1.950000 -3.651607 285 1 0 -11.955580 1.062764 -4.728395 286 6 0 -6.284623 1.950000 -5.710256 287 1 0 -5.683387 1.061216 -5.469795 288 1 0 -5.683387 2.838784 -5.469795 289 6 0 -6.693184 1.950000 -7.173110 290 1 0 -5.803521 1.950000 -7.812119 291 1 0 -7.289888 2.837362 -7.405960 292 1 0 -7.289888 1.062638 -7.405960 293 8 0 2.132612 1.950000 -6.301507 294 8 0 2.367388 1.950000 6.301507 295 6 0 1.180327 1.950000 7.093780 296 1 0 0.576406 1.061258 6.860877 297 1 0 0.576406 2.838742 6.860877 298 6 0 1.605256 1.950000 8.551979 299 1 0 2.204184 1.062436 8.778670 300 1 0 0.723218 1.950000 9.201459 301 1 0 2.204184 2.837564 8.778670 302 6 0 3.319672 1.950000 -7.093780 303 1 0 3.923593 2.838742 -6.860877 304 1 0 3.923593 1.061258 -6.860877 305 6 0 2.894744 1.950000 -8.551979 306 1 0 3.776782 1.950000 -9.201459 307 1 0 2.295816 2.837564 -8.778670 308 1 0 2.295816 1.062436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.9 long axis 5.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495604 -1.949998 -2.140381 2 6 0 -3.718740 -1.949998 -2.835913 3 6 0 -3.713959 -1.949998 -4.238706 4 6 0 -2.502204 -1.949998 -4.941665 5 6 0 -1.286804 -1.949998 -4.252764 6 6 0 -1.282699 -1.949998 -2.840662 7 6 0 -0.052727 -1.949998 -2.120620 8 1 0 -8.363055 -1.949998 -2.457635 9 6 0 -8.403539 -1.949998 -1.375914 10 6 0 -8.411913 -1.949998 1.382692 11 6 0 -9.646018 -1.949998 -0.713356 12 6 0 -7.180335 -1.949998 -0.708299 13 6 0 -7.184505 -1.949998 0.722555 14 6 0 -9.650342 -1.949998 0.712430 15 1 0 -8.378644 -1.949998 2.464721 16 6 0 -10.909119 -1.949998 -1.446231 17 6 0 -13.357986 -1.949998 -2.865938 18 6 0 -10.940692 -1.949998 -2.863997 19 6 0 -12.135074 -1.949998 -0.739702 20 6 0 -13.341520 -1.949998 -1.484508 21 6 0 -12.123406 -1.949998 -3.576081 22 1 0 -10.012045 -1.949998 -3.415872 23 1 0 -14.288174 -1.949998 -0.964070 24 6 0 -12.139637 -1.949998 0.722172 25 6 0 -12.147157 -1.949998 3.558416 26 6 0 -13.350962 -1.949998 1.458963 27 6 0 -10.918373 -1.949998 1.436867 28 6 0 -10.959629 -1.949998 2.854438 29 6 0 -13.376859 -1.949998 2.840232 30 1 0 -14.294023 -1.949998 0.932137 31 1 0 -10.034437 -1.949998 3.412182 32 6 0 -5.967140 -1.949998 -1.449183 33 6 0 -4.944360 -1.949998 -2.107839 34 6 0 -5.974159 -1.949998 1.467957 35 6 0 -4.947276 -1.949998 2.120620 36 6 0 -3.717304 -1.949998 2.840662 37 6 0 -1.286044 -1.949998 4.238706 38 6 0 -3.713199 -1.949998 4.252764 39 6 0 -2.504399 -1.949998 2.140381 40 6 0 -1.281264 -1.949998 2.835913 41 6 0 -2.497799 -1.949998 4.941665 42 1 0 -4.660228 -1.949998 4.777153 43 1 0 -2.507843 -1.949998 1.058210 44 1 0 -0.356332 -1.949998 4.796620 45 1 0 -2.492160 -1.949998 -1.058210 46 1 0 -4.643671 -1.949998 -4.796620 47 1 0 -0.339775 -1.949998 -4.777153 48 6 0 0.974156 -1.949998 -1.467957 49 6 0 -0.055643 -1.949998 2.107839 50 6 0 0.967137 -1.949998 1.449183 51 6 0 2.184502 -1.949998 -0.722555 52 6 0 4.646015 -1.949998 0.713356 53 6 0 2.180332 -1.949998 0.708299 54 6 0 3.411909 -1.949998 -1.382692 55 6 0 4.650339 -1.949998 -0.712430 56 6 0 3.403536 -1.949998 1.375914 57 1 0 3.378641 -1.949998 -2.464721 58 1 0 3.363051 -1.949998 2.457635 59 6 0 5.918370 -1.949998 -1.436867 60 6 0 8.376856 -1.949998 -2.840232 61 6 0 7.139633 -1.949998 -0.722172 62 6 0 5.959625 -1.949998 -2.854438 63 6 0 7.147154 -1.949998 -3.558416 64 6 0 8.350959 -1.949998 -1.458963 65 1 0 5.034434 -1.949998 -3.412182 66 1 0 9.294020 -1.949998 -0.932137 67 6 0 5.909115 -1.949998 1.446231 68 6 0 8.357983 -1.949998 2.865938 69 6 0 5.940689 -1.949998 2.863997 70 6 0 7.135071 -1.949998 0.739702 71 6 0 8.341517 -1.949998 1.484508 72 6 0 7.123403 -1.949998 3.576081 73 1 0 5.012042 -1.949998 3.415872 74 1 0 9.288171 -1.949998 0.964070 75 8 0 9.499699 -1.949998 -3.608075 76 8 0 7.262474 -1.949998 -4.914495 77 6 0 6.072626 -1.949998 -5.699815 78 1 0 5.469596 -1.061186 -5.463404 79 1 0 5.469596 -2.838810 -5.463404 80 6 0 6.490964 -1.949998 -7.160036 81 1 0 7.089346 -2.837285 -7.388716 82 1 0 7.089346 -1.062711 -7.388716 83 1 0 5.605933 -1.949998 -7.805564 84 6 0 10.769751 -1.949998 -2.960950 85 1 0 10.861214 -2.838858 -2.319635 86 1 0 10.861214 -1.061138 -2.319635 87 6 0 11.834221 -1.949998 -4.044410 88 1 0 12.831948 -1.949998 -3.592147 89 1 0 11.738535 -1.062741 -4.677817 90 1 0 11.738535 -2.837255 -4.677817 91 8 0 7.230148 -1.949998 4.932243 92 8 0 9.475806 -1.949998 3.641150 93 6 0 6.034621 -1.949998 5.710256 94 1 0 5.433386 -2.838782 5.469795 95 1 0 5.433386 -1.061214 5.469795 96 6 0 10.750680 -1.949998 3.003822 97 1 0 10.847361 -1.061093 2.363316 98 1 0 10.847361 -2.838903 2.363316 99 6 0 11.806501 -1.949998 4.095801 100 1 0 12.807849 -1.949998 3.651607 101 1 0 11.705578 -2.837234 4.728395 102 1 0 11.705578 -1.062762 4.728395 103 6 0 6.443182 -1.949998 7.173110 104 1 0 7.039886 -2.837360 7.405960 105 1 0 5.553519 -1.949998 7.812119 106 1 0 7.039886 -1.062636 7.405960 107 8 0 -12.230152 -1.949998 -4.932243 108 8 0 -14.475810 -1.949998 -3.641150 109 8 0 -12.262477 -1.949998 4.914495 110 8 0 -14.499702 -1.949998 3.608074 111 6 0 -15.769754 -1.949998 2.960950 112 1 0 -15.861217 -2.838858 2.319635 113 1 0 -15.861217 -1.061138 2.319635 114 6 0 -11.072629 -1.949998 5.699815 115 1 0 -10.469599 -2.838810 5.463404 116 1 0 -10.469599 -1.061186 5.463404 117 6 0 -16.834224 -1.949998 4.044410 118 1 0 -16.738538 -2.837255 4.677817 119 1 0 -17.831951 -1.949998 3.592147 120 1 0 -16.738538 -1.062741 4.677817 121 6 0 -11.490967 -1.949998 7.160036 122 1 0 -10.605937 -1.949998 7.805564 123 1 0 -12.089350 -2.837285 7.388716 124 1 0 -12.089350 -1.062711 7.388716 125 6 0 -15.750683 -1.949998 -3.003822 126 1 0 -15.847364 -1.061093 -2.363316 127 1 0 -15.847364 -2.838903 -2.363316 128 6 0 -16.806504 -1.949998 -4.095801 129 1 0 -16.705581 -1.062762 -4.728395 130 1 0 -17.807852 -1.949998 -3.651607 131 1 0 -16.705581 -2.837234 -4.728395 132 6 0 -11.034625 -1.949998 -5.710256 133 1 0 -10.433389 -2.838782 -5.469795 134 1 0 -10.433389 -1.061214 -5.469795 135 6 0 -11.443186 -1.949998 -7.173110 136 1 0 -10.553523 -1.949998 -7.812119 137 1 0 -12.039889 -1.062636 -7.405960 138 1 0 -12.039889 -2.837360 -7.405960 139 8 0 -2.617390 -1.949998 -6.301507 140 8 0 -2.382614 -1.949998 6.301507 141 6 0 -3.569674 -1.949998 7.093780 142 1 0 -4.173595 -2.838740 6.860877 143 1 0 -4.173595 -1.061256 6.860877 144 6 0 -3.144745 -1.949998 8.551979 145 1 0 -2.545817 -2.837562 8.778670 146 1 0 -4.026784 -1.949998 9.201459 147 1 0 -2.545817 -1.062434 8.778670 148 6 0 -1.430329 -1.949998 -7.093780 149 1 0 -0.826408 -1.061256 -6.860877 150 1 0 -0.826408 -2.838740 -6.860877 151 6 0 -1.855258 -1.949998 -8.551979 152 1 0 -0.973220 -1.949998 -9.201459 153 1 0 -2.454186 -1.062434 -8.778670 154 1 0 -2.454186 -2.837562 -8.778670 155 6 0 2.504399 1.949998 -2.140381 156 6 0 1.281264 1.949998 -2.835913 157 6 0 1.286044 1.949998 -4.238706 158 6 0 2.497799 1.949998 -4.941665 159 6 0 3.713199 1.949998 -4.252764 160 6 0 3.717304 1.949998 -2.840662 161 6 0 4.947276 1.949998 -2.120620 162 1 0 -3.363051 1.949998 -2.457635 163 6 0 -3.403536 1.949998 -1.375914 164 6 0 -3.411909 1.949998 1.382692 165 6 0 -4.646015 1.949998 -0.713356 166 6 0 -2.180332 1.949998 -0.708299 167 6 0 -2.184502 1.949998 0.722555 168 6 0 -4.650339 1.949998 0.712430 169 1 0 -3.378641 1.949998 2.464721 170 6 0 -5.909115 1.949998 -1.446231 171 6 0 -8.357983 1.949998 -2.865938 172 6 0 -5.940689 1.949998 -2.863997 173 6 0 -7.135071 1.949998 -0.739702 174 6 0 -8.341517 1.949998 -1.484508 175 6 0 -7.123403 1.949998 -3.576081 176 1 0 -5.012042 1.949998 -3.415872 177 1 0 -9.288171 1.949998 -0.964070 178 6 0 -7.139633 1.949998 0.722172 179 6 0 -7.147154 1.949998 3.558416 180 6 0 -8.350959 1.949998 1.458963 181 6 0 -5.918370 1.949998 1.436867 182 6 0 -5.959625 1.949998 2.854438 183 6 0 -8.376856 1.949998 2.840232 184 1 0 -9.294020 1.949998 0.932137 185 1 0 -5.034434 1.949998 3.412182 186 6 0 -0.967137 1.949998 -1.449183 187 6 0 0.055643 1.949998 -2.107839 188 6 0 -0.974156 1.949998 1.467957 189 6 0 0.052727 1.949998 2.120620 190 6 0 1.282699 1.949998 2.840662 191 6 0 3.713959 1.949998 4.238706 192 6 0 1.286804 1.949998 4.252764 193 6 0 2.495604 1.949998 2.140381 194 6 0 3.718740 1.949998 2.835913 195 6 0 2.502204 1.949998 4.941665 196 1 0 0.339775 1.949998 4.777153 197 1 0 2.492160 1.949998 1.058210 198 1 0 4.643671 1.949998 4.796620 199 1 0 2.507843 1.949998 -1.058210 200 1 0 0.356332 1.949998 -4.796620 201 1 0 4.660228 1.949998 -4.777153 202 6 0 5.974159 1.949998 -1.467957 203 6 0 4.944360 1.949998 2.107839 204 6 0 5.967140 1.949998 1.449183 205 6 0 7.184505 1.949998 -0.722555 206 6 0 9.646018 1.949998 0.713356 207 6 0 7.180335 1.949998 0.708299 208 6 0 8.411913 1.949998 -1.382692 209 6 0 9.650342 1.949998 -0.712430 210 6 0 8.403539 1.949998 1.375914 211 1 0 8.378644 1.949998 -2.464721 212 1 0 8.363055 1.949998 2.457635 213 6 0 10.918373 1.949998 -1.436867 214 6 0 13.376859 1.949998 -2.840232 215 6 0 12.139637 1.949998 -0.722172 216 6 0 10.959629 1.949998 -2.854438 217 6 0 12.147157 1.949998 -3.558416 218 6 0 13.350962 1.949998 -1.458963 219 1 0 10.034437 1.949998 -3.412182 220 1 0 14.294023 1.949998 -0.932137 221 6 0 10.909119 1.949998 1.446231 222 6 0 13.357986 1.949998 2.865938 223 6 0 10.940692 1.949998 2.863997 224 6 0 12.135074 1.949998 0.739702 225 6 0 13.341520 1.949998 1.484508 226 6 0 12.123406 1.949998 3.576081 227 1 0 10.012045 1.949998 3.415872 228 1 0 14.288174 1.949998 0.964070 229 8 0 14.499702 1.949998 -3.608074 230 8 0 12.262477 1.949998 -4.914495 231 6 0 11.072629 1.949998 -5.699815 232 1 0 10.469599 2.838810 -5.463404 233 1 0 10.469599 1.061186 -5.463404 234 6 0 11.490967 1.949998 -7.160036 235 1 0 12.089350 1.062711 -7.388716 236 1 0 12.089350 2.837285 -7.388716 237 1 0 10.605937 1.949998 -7.805564 238 6 0 15.769754 1.949998 -2.960950 239 1 0 15.861217 1.061138 -2.319635 240 1 0 15.861217 2.838858 -2.319635 241 6 0 16.834224 1.949998 -4.044410 242 1 0 17.831951 1.949998 -3.592147 243 1 0 16.738538 2.837255 -4.677817 244 1 0 16.738538 1.062741 -4.677817 245 8 0 12.230152 1.949998 4.932243 246 8 0 14.475810 1.949998 3.641150 247 6 0 11.034625 1.949998 5.710256 248 1 0 10.433389 1.061214 5.469795 249 1 0 10.433389 2.838782 5.469795 250 6 0 15.750683 1.949998 3.003822 251 1 0 15.847364 2.838903 2.363316 252 1 0 15.847364 1.061093 2.363316 253 6 0 16.806504 1.949998 4.095801 254 1 0 17.807852 1.949998 3.651607 255 1 0 16.705581 1.062762 4.728395 256 1 0 16.705581 2.837234 4.728395 257 6 0 11.443186 1.949998 7.173110 258 1 0 12.039889 1.062636 7.405960 259 1 0 10.553523 1.949998 7.812119 260 1 0 12.039889 2.837360 7.405960 261 8 0 -7.230148 1.949998 -4.932243 262 8 0 -9.475806 1.949998 -3.641150 263 8 0 -7.262474 1.949998 4.914495 264 8 0 -9.499699 1.949998 3.608075 265 6 0 -10.769751 1.949998 2.960950 266 1 0 -10.861214 1.061138 2.319635 267 1 0 -10.861214 2.838858 2.319635 268 6 0 -6.072626 1.949998 5.699815 269 1 0 -5.469596 1.061186 5.463404 270 1 0 -5.469596 2.838810 5.463404 271 6 0 -11.834221 1.949998 4.044410 272 1 0 -11.738535 1.062741 4.677817 273 1 0 -12.831948 1.949998 3.592147 274 1 0 -11.738535 2.837255 4.677817 275 6 0 -6.490964 1.949998 7.160036 276 1 0 -5.605933 1.949998 7.805564 277 1 0 -7.089346 1.062711 7.388716 278 1 0 -7.089346 2.837285 7.388716 279 6 0 -10.750680 1.949998 -3.003822 280 1 0 -10.847361 2.838903 -2.363316 281 1 0 -10.847361 1.061093 -2.363316 282 6 0 -11.806501 1.949998 -4.095801 283 1 0 -11.705578 2.837234 -4.728395 284 1 0 -12.807849 1.949998 -3.651607 285 1 0 -11.705578 1.062762 -4.728395 286 6 0 -6.034621 1.949998 -5.710256 287 1 0 -5.433386 1.061214 -5.469795 288 1 0 -5.433386 2.838782 -5.469795 289 6 0 -6.443182 1.949998 -7.173110 290 1 0 -5.553519 1.949998 -7.812119 291 1 0 -7.039886 2.837360 -7.405960 292 1 0 -7.039886 1.062636 -7.405960 293 8 0 2.382614 1.949998 -6.301507 294 8 0 2.617390 1.949998 6.301507 295 6 0 1.430329 1.949998 7.093780 296 1 0 0.826408 1.061256 6.860877 297 1 0 0.826408 2.838740 6.860877 298 6 0 1.855258 1.949998 8.551979 299 1 0 2.454186 1.062434 8.778670 300 1 0 0.973220 1.949998 9.201459 301 1 0 2.454186 2.837562 8.778670 302 6 0 3.569674 1.949998 -7.093780 303 1 0 4.173595 2.838740 -6.860877 304 1 0 4.173595 1.061256 -6.860877 305 6 0 3.144745 1.949998 -8.551979 306 1 0 4.026784 1.949998 -9.201459 307 1 0 2.545817 2.837562 -8.778670 308 1 0 2.545817 1.062434 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.9 long axis 5.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745603 -1.949999 -2.140381 2 6 0 -3.968739 -1.949999 -2.835913 3 6 0 -3.963958 -1.949999 -4.238706 4 6 0 -2.752203 -1.949999 -4.941665 5 6 0 -1.536803 -1.949999 -4.252764 6 6 0 -1.532698 -1.949999 -2.840662 7 6 0 -0.302726 -1.949999 -2.120620 8 1 0 -8.613054 -1.949999 -2.457635 9 6 0 -8.653538 -1.949999 -1.375914 10 6 0 -8.661912 -1.949999 1.382692 11 6 0 -9.896017 -1.949999 -0.713356 12 6 0 -7.430334 -1.949999 -0.708299 13 6 0 -7.434504 -1.949999 0.722555 14 6 0 -9.900341 -1.949999 0.712430 15 1 0 -8.628643 -1.949999 2.464721 16 6 0 -11.159118 -1.949999 -1.446231 17 6 0 -13.607985 -1.949999 -2.865938 18 6 0 -11.190691 -1.949999 -2.863997 19 6 0 -12.385073 -1.949999 -0.739702 20 6 0 -13.591519 -1.949999 -1.484508 21 6 0 -12.373405 -1.949999 -3.576081 22 1 0 -10.262044 -1.949999 -3.415872 23 1 0 -14.538173 -1.949999 -0.964070 24 6 0 -12.389636 -1.949999 0.722172 25 6 0 -12.397156 -1.949999 3.558416 26 6 0 -13.600961 -1.949999 1.458963 27 6 0 -11.168372 -1.949999 1.436867 28 6 0 -11.209628 -1.949999 2.854438 29 6 0 -13.626858 -1.949999 2.840232 30 1 0 -14.544022 -1.949999 0.932137 31 1 0 -10.284436 -1.949999 3.412182 32 6 0 -6.217139 -1.949999 -1.449183 33 6 0 -5.194359 -1.949999 -2.107839 34 6 0 -6.224158 -1.949999 1.467957 35 6 0 -5.197275 -1.949999 2.120620 36 6 0 -3.967303 -1.949999 2.840662 37 6 0 -1.536043 -1.949999 4.238706 38 6 0 -3.963198 -1.949999 4.252764 39 6 0 -2.754398 -1.949999 2.140381 40 6 0 -1.531263 -1.949999 2.835913 41 6 0 -2.747798 -1.949999 4.941665 42 1 0 -4.910227 -1.949999 4.777153 43 1 0 -2.757842 -1.949999 1.058210 44 1 0 -0.606331 -1.949999 4.796620 45 1 0 -2.742159 -1.949999 -1.058210 46 1 0 -4.893670 -1.949999 -4.796620 47 1 0 -0.589774 -1.949999 -4.777153 48 6 0 0.724157 -1.949999 -1.467957 49 6 0 -0.305642 -1.949999 2.107839 50 6 0 0.717138 -1.949999 1.449183 51 6 0 1.934503 -1.949999 -0.722555 52 6 0 4.396016 -1.949999 0.713356 53 6 0 1.930333 -1.949999 0.708299 54 6 0 3.161910 -1.949999 -1.382692 55 6 0 4.400340 -1.949999 -0.712430 56 6 0 3.153537 -1.949999 1.375914 57 1 0 3.128642 -1.949999 -2.464721 58 1 0 3.113052 -1.949999 2.457635 59 6 0 5.668371 -1.949999 -1.436867 60 6 0 8.126857 -1.949999 -2.840232 61 6 0 6.889635 -1.949999 -0.722172 62 6 0 5.709626 -1.949999 -2.854438 63 6 0 6.897155 -1.949999 -3.558416 64 6 0 8.100960 -1.949999 -1.458963 65 1 0 4.784435 -1.949999 -3.412182 66 1 0 9.044021 -1.949999 -0.932137 67 6 0 5.659116 -1.949999 1.446231 68 6 0 8.107984 -1.949999 2.865938 69 6 0 5.690690 -1.949999 2.863997 70 6 0 6.885072 -1.949999 0.739702 71 6 0 8.091518 -1.949999 1.484508 72 6 0 6.873404 -1.949999 3.576081 73 1 0 4.762043 -1.949999 3.415872 74 1 0 9.038172 -1.949999 0.964070 75 8 0 9.249700 -1.949999 -3.608075 76 8 0 7.012475 -1.949999 -4.914495 77 6 0 5.822627 -1.949999 -5.699815 78 1 0 5.219597 -1.061187 -5.463404 79 1 0 5.219597 -2.838811 -5.463404 80 6 0 6.240965 -1.949999 -7.160036 81 1 0 6.839347 -2.837286 -7.388716 82 1 0 6.839347 -1.062712 -7.388716 83 1 0 5.355934 -1.949999 -7.805564 84 6 0 10.519752 -1.949999 -2.960950 85 1 0 10.611215 -2.838859 -2.319635 86 1 0 10.611215 -1.061139 -2.319635 87 6 0 11.584222 -1.949999 -4.044410 88 1 0 12.581949 -1.949999 -3.592147 89 1 0 11.488536 -1.062742 -4.677817 90 1 0 11.488536 -2.837256 -4.677817 91 8 0 6.980149 -1.949999 4.932243 92 8 0 9.225808 -1.949999 3.641150 93 6 0 5.784622 -1.949999 5.710256 94 1 0 5.183387 -2.838783 5.469795 95 1 0 5.183387 -1.061215 5.469795 96 6 0 10.500681 -1.949999 3.003822 97 1 0 10.597362 -1.061094 2.363316 98 1 0 10.597362 -2.838904 2.363316 99 6 0 11.556502 -1.949999 4.095801 100 1 0 12.557850 -1.949999 3.651607 101 1 0 11.455579 -2.837235 4.728395 102 1 0 11.455579 -1.062763 4.728395 103 6 0 6.193183 -1.949999 7.173110 104 1 0 6.789887 -2.837361 7.405960 105 1 0 5.303520 -1.949999 7.812119 106 1 0 6.789887 -1.062637 7.405960 107 8 0 -12.480151 -1.949999 -4.932243 108 8 0 -14.725809 -1.949999 -3.641150 109 8 0 -12.512476 -1.949999 4.914495 110 8 0 -14.749701 -1.949999 3.608074 111 6 0 -16.019753 -1.949999 2.960950 112 1 0 -16.111216 -2.838859 2.319635 113 1 0 -16.111216 -1.061139 2.319635 114 6 0 -11.322628 -1.949999 5.699815 115 1 0 -10.719598 -2.838811 5.463404 116 1 0 -10.719598 -1.061187 5.463404 117 6 0 -17.084223 -1.949999 4.044410 118 1 0 -16.988537 -2.837256 4.677817 119 1 0 -18.081950 -1.949999 3.592147 120 1 0 -16.988537 -1.062742 4.677817 121 6 0 -11.740966 -1.949999 7.160036 122 1 0 -10.855936 -1.949999 7.805564 123 1 0 -12.339349 -2.837286 7.388716 124 1 0 -12.339349 -1.062712 7.388716 125 6 0 -16.000682 -1.949999 -3.003822 126 1 0 -16.097363 -1.061094 -2.363316 127 1 0 -16.097363 -2.838904 -2.363316 128 6 0 -17.056503 -1.949999 -4.095801 129 1 0 -16.955580 -1.062763 -4.728395 130 1 0 -18.057851 -1.949999 -3.651607 131 1 0 -16.955580 -2.837235 -4.728395 132 6 0 -11.284624 -1.949999 -5.710256 133 1 0 -10.683388 -2.838783 -5.469795 134 1 0 -10.683388 -1.061215 -5.469795 135 6 0 -11.693185 -1.949999 -7.173110 136 1 0 -10.803522 -1.949999 -7.812119 137 1 0 -12.289888 -1.062637 -7.405960 138 1 0 -12.289888 -2.837361 -7.405960 139 8 0 -2.867389 -1.949999 -6.301507 140 8 0 -2.632613 -1.949999 6.301507 141 6 0 -3.819673 -1.949999 7.093780 142 1 0 -4.423594 -2.838741 6.860877 143 1 0 -4.423594 -1.061257 6.860877 144 6 0 -3.394744 -1.949999 8.551979 145 1 0 -2.795816 -2.837563 8.778670 146 1 0 -4.276783 -1.949999 9.201459 147 1 0 -2.795816 -1.062435 8.778670 148 6 0 -1.680328 -1.949999 -7.093780 149 1 0 -1.076407 -1.061257 -6.860877 150 1 0 -1.076407 -2.838741 -6.860877 151 6 0 -2.105257 -1.949999 -8.551979 152 1 0 -1.223219 -1.949999 -9.201459 153 1 0 -2.704185 -1.062435 -8.778670 154 1 0 -2.704185 -2.837563 -8.778670 155 6 0 2.754398 1.949999 -2.140381 156 6 0 1.531263 1.949999 -2.835913 157 6 0 1.536043 1.949999 -4.238706 158 6 0 2.747798 1.949999 -4.941665 159 6 0 3.963198 1.949999 -4.252764 160 6 0 3.967303 1.949999 -2.840662 161 6 0 5.197275 1.949999 -2.120620 162 1 0 -3.113052 1.949999 -2.457635 163 6 0 -3.153537 1.949999 -1.375914 164 6 0 -3.161910 1.949999 1.382692 165 6 0 -4.396016 1.949999 -0.713356 166 6 0 -1.930333 1.949999 -0.708299 167 6 0 -1.934503 1.949999 0.722555 168 6 0 -4.400340 1.949999 0.712430 169 1 0 -3.128642 1.949999 2.464721 170 6 0 -5.659116 1.949999 -1.446231 171 6 0 -8.107984 1.949999 -2.865938 172 6 0 -5.690690 1.949999 -2.863997 173 6 0 -6.885072 1.949999 -0.739702 174 6 0 -8.091518 1.949999 -1.484508 175 6 0 -6.873404 1.949999 -3.576081 176 1 0 -4.762043 1.949999 -3.415872 177 1 0 -9.038172 1.949999 -0.964070 178 6 0 -6.889635 1.949999 0.722172 179 6 0 -6.897155 1.949999 3.558416 180 6 0 -8.100960 1.949999 1.458963 181 6 0 -5.668371 1.949999 1.436867 182 6 0 -5.709626 1.949999 2.854438 183 6 0 -8.126857 1.949999 2.840232 184 1 0 -9.044021 1.949999 0.932137 185 1 0 -4.784435 1.949999 3.412182 186 6 0 -0.717138 1.949999 -1.449183 187 6 0 0.305642 1.949999 -2.107839 188 6 0 -0.724157 1.949999 1.467957 189 6 0 0.302726 1.949999 2.120620 190 6 0 1.532698 1.949999 2.840662 191 6 0 3.963958 1.949999 4.238706 192 6 0 1.536803 1.949999 4.252764 193 6 0 2.745603 1.949999 2.140381 194 6 0 3.968739 1.949999 2.835913 195 6 0 2.752203 1.949999 4.941665 196 1 0 0.589774 1.949999 4.777153 197 1 0 2.742159 1.949999 1.058210 198 1 0 4.893670 1.949999 4.796620 199 1 0 2.757842 1.949999 -1.058210 200 1 0 0.606331 1.949999 -4.796620 201 1 0 4.910227 1.949999 -4.777153 202 6 0 6.224158 1.949999 -1.467957 203 6 0 5.194359 1.949999 2.107839 204 6 0 6.217139 1.949999 1.449183 205 6 0 7.434504 1.949999 -0.722555 206 6 0 9.896017 1.949999 0.713356 207 6 0 7.430334 1.949999 0.708299 208 6 0 8.661912 1.949999 -1.382692 209 6 0 9.900341 1.949999 -0.712430 210 6 0 8.653538 1.949999 1.375914 211 1 0 8.628643 1.949999 -2.464721 212 1 0 8.613054 1.949999 2.457635 213 6 0 11.168372 1.949999 -1.436867 214 6 0 13.626858 1.949999 -2.840232 215 6 0 12.389636 1.949999 -0.722172 216 6 0 11.209628 1.949999 -2.854438 217 6 0 12.397156 1.949999 -3.558416 218 6 0 13.600961 1.949999 -1.458963 219 1 0 10.284436 1.949999 -3.412182 220 1 0 14.544022 1.949999 -0.932137 221 6 0 11.159118 1.949999 1.446231 222 6 0 13.607985 1.949999 2.865938 223 6 0 11.190691 1.949999 2.863997 224 6 0 12.385073 1.949999 0.739702 225 6 0 13.591519 1.949999 1.484508 226 6 0 12.373405 1.949999 3.576081 227 1 0 10.262044 1.949999 3.415872 228 1 0 14.538173 1.949999 0.964070 229 8 0 14.749701 1.949999 -3.608074 230 8 0 12.512476 1.949999 -4.914495 231 6 0 11.322628 1.949999 -5.699815 232 1 0 10.719598 2.838811 -5.463404 233 1 0 10.719598 1.061187 -5.463404 234 6 0 11.740966 1.949999 -7.160036 235 1 0 12.339349 1.062712 -7.388716 236 1 0 12.339349 2.837286 -7.388716 237 1 0 10.855936 1.949999 -7.805564 238 6 0 16.019753 1.949999 -2.960950 239 1 0 16.111216 1.061139 -2.319635 240 1 0 16.111216 2.838859 -2.319635 241 6 0 17.084223 1.949999 -4.044410 242 1 0 18.081950 1.949999 -3.592147 243 1 0 16.988537 2.837256 -4.677817 244 1 0 16.988537 1.062742 -4.677817 245 8 0 12.480151 1.949999 4.932243 246 8 0 14.725809 1.949999 3.641150 247 6 0 11.284624 1.949999 5.710256 248 1 0 10.683388 1.061215 5.469795 249 1 0 10.683388 2.838783 5.469795 250 6 0 16.000682 1.949999 3.003822 251 1 0 16.097363 2.838904 2.363316 252 1 0 16.097363 1.061094 2.363316 253 6 0 17.056503 1.949999 4.095801 254 1 0 18.057851 1.949999 3.651607 255 1 0 16.955580 1.062763 4.728395 256 1 0 16.955580 2.837235 4.728395 257 6 0 11.693185 1.949999 7.173110 258 1 0 12.289888 1.062637 7.405960 259 1 0 10.803522 1.949999 7.812119 260 1 0 12.289888 2.837361 7.405960 261 8 0 -6.980149 1.949999 -4.932243 262 8 0 -9.225808 1.949999 -3.641150 263 8 0 -7.012475 1.949999 4.914495 264 8 0 -9.249700 1.949999 3.608075 265 6 0 -10.519752 1.949999 2.960950 266 1 0 -10.611215 1.061139 2.319635 267 1 0 -10.611215 2.838859 2.319635 268 6 0 -5.822627 1.949999 5.699815 269 1 0 -5.219597 1.061187 5.463404 270 1 0 -5.219597 2.838811 5.463404 271 6 0 -11.584222 1.949999 4.044410 272 1 0 -11.488536 1.062742 4.677817 273 1 0 -12.581949 1.949999 3.592147 274 1 0 -11.488536 2.837256 4.677817 275 6 0 -6.240965 1.949999 7.160036 276 1 0 -5.355934 1.949999 7.805564 277 1 0 -6.839347 1.062712 7.388716 278 1 0 -6.839347 2.837286 7.388716 279 6 0 -10.500681 1.949999 -3.003822 280 1 0 -10.597362 2.838904 -2.363316 281 1 0 -10.597362 1.061094 -2.363316 282 6 0 -11.556502 1.949999 -4.095801 283 1 0 -11.455579 2.837235 -4.728395 284 1 0 -12.557850 1.949999 -3.651607 285 1 0 -11.455579 1.062763 -4.728395 286 6 0 -5.784622 1.949999 -5.710256 287 1 0 -5.183387 1.061215 -5.469795 288 1 0 -5.183387 2.838783 -5.469795 289 6 0 -6.193183 1.949999 -7.173110 290 1 0 -5.303520 1.949999 -7.812119 291 1 0 -6.789887 2.837361 -7.405960 292 1 0 -6.789887 1.062637 -7.405960 293 8 0 2.632613 1.949999 -6.301507 294 8 0 2.867389 1.949999 6.301507 295 6 0 1.680328 1.949999 7.093780 296 1 0 1.076407 1.061257 6.860877 297 1 0 1.076407 2.838741 6.860877 298 6 0 2.105257 1.949999 8.551979 299 1 0 2.704185 1.062435 8.778670 300 1 0 1.223219 1.949999 9.201459 301 1 0 2.704185 2.837563 8.778670 302 6 0 3.819673 1.949999 -7.093780 303 1 0 4.423594 2.838741 -6.860877 304 1 0 4.423594 1.061257 -6.860877 305 6 0 3.394744 1.949999 -8.551979 306 1 0 4.276783 1.949999 -9.201459 307 1 0 2.795816 2.837563 -8.778670 308 1 0 2.795816 1.062435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.9 long axis 6.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995601 -1.950001 -2.140381 2 6 0 -4.218737 -1.950001 -2.835913 3 6 0 -4.213957 -1.950001 -4.238706 4 6 0 -3.002202 -1.950001 -4.941665 5 6 0 -1.786801 -1.950001 -4.252764 6 6 0 -1.782697 -1.950001 -2.840662 7 6 0 -0.552725 -1.950001 -2.120620 8 1 0 -8.863052 -1.950001 -2.457635 9 6 0 -8.903537 -1.950001 -1.375914 10 6 0 -8.911910 -1.950001 1.382692 11 6 0 -10.146016 -1.950001 -0.713356 12 6 0 -7.680333 -1.950001 -0.708299 13 6 0 -7.684503 -1.950001 0.722555 14 6 0 -10.150340 -1.950001 0.712430 15 1 0 -8.878642 -1.950001 2.464721 16 6 0 -11.409116 -1.950001 -1.446231 17 6 0 -13.857984 -1.950001 -2.865938 18 6 0 -11.440690 -1.950001 -2.863997 19 6 0 -12.635072 -1.950001 -0.739702 20 6 0 -13.841518 -1.950001 -1.484508 21 6 0 -12.623404 -1.950001 -3.576081 22 1 0 -10.512043 -1.950001 -3.415872 23 1 0 -14.788172 -1.950001 -0.964070 24 6 0 -12.639634 -1.950001 0.722172 25 6 0 -12.647155 -1.950001 3.558416 26 6 0 -13.850959 -1.950001 1.458963 27 6 0 -11.418371 -1.950001 1.436867 28 6 0 -11.459626 -1.950001 2.854438 29 6 0 -13.876857 -1.950001 2.840232 30 1 0 -14.794020 -1.950001 0.932137 31 1 0 -10.534434 -1.950001 3.412182 32 6 0 -6.467138 -1.950001 -1.449183 33 6 0 -5.444358 -1.950001 -2.107839 34 6 0 -6.474157 -1.950001 1.467957 35 6 0 -5.447273 -1.950001 2.120620 36 6 0 -4.217302 -1.950001 2.840662 37 6 0 -1.786042 -1.950001 4.238706 38 6 0 -4.213197 -1.950001 4.252764 39 6 0 -3.004397 -1.950001 2.140381 40 6 0 -1.781261 -1.950001 2.835913 41 6 0 -2.997797 -1.950001 4.941665 42 1 0 -5.160226 -1.950001 4.777153 43 1 0 -3.007841 -1.950001 1.058210 44 1 0 -0.856330 -1.950001 4.796620 45 1 0 -2.992158 -1.950001 -1.058210 46 1 0 -5.143669 -1.950001 -4.796620 47 1 0 -0.839773 -1.950001 -4.777153 48 6 0 0.474158 -1.950001 -1.467957 49 6 0 -0.555640 -1.950001 2.107839 50 6 0 0.467139 -1.950001 1.449183 51 6 0 1.684505 -1.950001 -0.722555 52 6 0 4.146017 -1.950001 0.713356 53 6 0 1.680334 -1.950001 0.708299 54 6 0 2.911912 -1.950001 -1.382692 55 6 0 4.150342 -1.950001 -0.712430 56 6 0 2.903539 -1.950001 1.375914 57 1 0 2.878644 -1.950001 -2.464721 58 1 0 2.863054 -1.950001 2.457635 59 6 0 5.418372 -1.950001 -1.436867 60 6 0 7.876859 -1.950001 -2.840232 61 6 0 6.639636 -1.950001 -0.722172 62 6 0 5.459628 -1.950001 -2.854438 63 6 0 6.647156 -1.950001 -3.558416 64 6 0 7.850961 -1.950001 -1.458963 65 1 0 4.534436 -1.950001 -3.412182 66 1 0 8.794022 -1.950001 -0.932137 67 6 0 5.409118 -1.950001 1.446231 68 6 0 7.857985 -1.950001 2.865938 69 6 0 5.440692 -1.950001 2.863997 70 6 0 6.635073 -1.950001 0.739702 71 6 0 7.841519 -1.950001 1.484508 72 6 0 6.623406 -1.950001 3.576081 73 1 0 4.512044 -1.950001 3.415872 74 1 0 8.788173 -1.950001 0.964070 75 8 0 8.999701 -1.950001 -3.608075 76 8 0 6.762476 -1.950001 -4.914495 77 6 0 5.572628 -1.950001 -5.699815 78 1 0 4.969598 -1.061189 -5.463404 79 1 0 4.969598 -2.838813 -5.463404 80 6 0 5.990966 -1.950001 -7.160036 81 1 0 6.589349 -2.837288 -7.388716 82 1 0 6.589349 -1.062714 -7.388716 83 1 0 5.105936 -1.950001 -7.805564 84 6 0 10.269754 -1.950001 -2.960950 85 1 0 10.361216 -2.838861 -2.319635 86 1 0 10.361216 -1.061141 -2.319635 87 6 0 11.334223 -1.950001 -4.044410 88 1 0 12.331950 -1.950001 -3.592147 89 1 0 11.238537 -1.062744 -4.677817 90 1 0 11.238537 -2.837258 -4.677817 91 8 0 6.730151 -1.950001 4.932243 92 8 0 8.975809 -1.950001 3.641150 93 6 0 5.534624 -1.950001 5.710256 94 1 0 4.933388 -2.838785 5.469795 95 1 0 4.933388 -1.061217 5.469795 96 6 0 10.250682 -1.950001 3.003822 97 1 0 10.347363 -1.061096 2.363316 98 1 0 10.347363 -2.838906 2.363316 99 6 0 11.306503 -1.950001 4.095801 100 1 0 12.307851 -1.950001 3.651607 101 1 0 11.205580 -2.837237 4.728395 102 1 0 11.205580 -1.062765 4.728395 103 6 0 5.943185 -1.950001 7.173110 104 1 0 6.539888 -2.837363 7.405960 105 1 0 5.053522 -1.950001 7.812119 106 1 0 6.539888 -1.062639 7.405960 107 8 0 -12.730149 -1.950001 -4.932243 108 8 0 -14.975807 -1.950001 -3.641150 109 8 0 -12.762475 -1.950001 4.914495 110 8 0 -14.999700 -1.950001 3.608074 111 6 0 -16.269752 -1.950001 2.960950 112 1 0 -16.361215 -2.838861 2.319635 113 1 0 -16.361215 -1.061141 2.319635 114 6 0 -11.572627 -1.950001 5.699815 115 1 0 -10.969597 -2.838813 5.463404 116 1 0 -10.969597 -1.061189 5.463404 117 6 0 -17.334222 -1.950001 4.044410 118 1 0 -17.238536 -2.837258 4.677817 119 1 0 -18.331949 -1.950001 3.592147 120 1 0 -17.238536 -1.062744 4.677817 121 6 0 -11.990965 -1.950001 7.160036 122 1 0 -11.105934 -1.950001 7.805564 123 1 0 -12.589347 -2.837288 7.388716 124 1 0 -12.589347 -1.062714 7.388716 125 6 0 -16.250681 -1.950001 -3.003822 126 1 0 -16.347362 -1.061096 -2.363316 127 1 0 -16.347362 -2.838906 -2.363316 128 6 0 -17.306502 -1.950001 -4.095801 129 1 0 -17.205579 -1.062765 -4.728395 130 1 0 -18.307850 -1.950001 -3.651607 131 1 0 -17.205579 -2.837237 -4.728395 132 6 0 -11.534622 -1.950001 -5.710256 133 1 0 -10.933386 -2.838785 -5.469795 134 1 0 -10.933386 -1.061217 -5.469795 135 6 0 -11.943183 -1.950001 -7.173110 136 1 0 -11.053520 -1.950001 -7.812119 137 1 0 -12.539887 -1.062639 -7.405960 138 1 0 -12.539887 -2.837363 -7.405960 139 8 0 -3.117387 -1.950001 -6.301507 140 8 0 -2.882611 -1.950001 6.301507 141 6 0 -4.069672 -1.950001 7.093780 142 1 0 -4.673593 -2.838743 6.860877 143 1 0 -4.673593 -1.061259 6.860877 144 6 0 -3.644743 -1.950001 8.551979 145 1 0 -3.045815 -2.837565 8.778670 146 1 0 -4.526781 -1.950001 9.201459 147 1 0 -3.045815 -1.062437 8.778670 148 6 0 -1.930327 -1.950001 -7.093780 149 1 0 -1.326406 -1.061259 -6.860877 150 1 0 -1.326406 -2.838743 -6.860877 151 6 0 -2.355255 -1.950001 -8.551979 152 1 0 -1.473217 -1.950001 -9.201459 153 1 0 -2.954183 -1.062437 -8.778670 154 1 0 -2.954183 -2.837565 -8.778670 155 6 0 3.004397 1.950001 -2.140381 156 6 0 1.781261 1.950001 -2.835913 157 6 0 1.786042 1.950001 -4.238706 158 6 0 2.997797 1.950001 -4.941665 159 6 0 4.213197 1.950001 -4.252764 160 6 0 4.217302 1.950001 -2.840662 161 6 0 5.447273 1.950001 -2.120620 162 1 0 -2.863054 1.950001 -2.457635 163 6 0 -2.903539 1.950001 -1.375914 164 6 0 -2.911912 1.950001 1.382692 165 6 0 -4.146017 1.950001 -0.713356 166 6 0 -1.680334 1.950001 -0.708299 167 6 0 -1.684505 1.950001 0.722555 168 6 0 -4.150342 1.950001 0.712430 169 1 0 -2.878644 1.950001 2.464721 170 6 0 -5.409118 1.950001 -1.446231 171 6 0 -7.857985 1.950001 -2.865938 172 6 0 -5.440692 1.950001 -2.863997 173 6 0 -6.635073 1.950001 -0.739702 174 6 0 -7.841519 1.950001 -1.484508 175 6 0 -6.623406 1.950001 -3.576081 176 1 0 -4.512044 1.950001 -3.415872 177 1 0 -8.788173 1.950001 -0.964070 178 6 0 -6.639636 1.950001 0.722172 179 6 0 -6.647156 1.950001 3.558416 180 6 0 -7.850961 1.950001 1.458963 181 6 0 -5.418372 1.950001 1.436867 182 6 0 -5.459628 1.950001 2.854438 183 6 0 -7.876859 1.950001 2.840232 184 1 0 -8.794022 1.950001 0.932137 185 1 0 -4.534436 1.950001 3.412182 186 6 0 -0.467139 1.950001 -1.449183 187 6 0 0.555640 1.950001 -2.107839 188 6 0 -0.474158 1.950001 1.467957 189 6 0 0.552725 1.950001 2.120620 190 6 0 1.782697 1.950001 2.840662 191 6 0 4.213957 1.950001 4.238706 192 6 0 1.786801 1.950001 4.252764 193 6 0 2.995601 1.950001 2.140381 194 6 0 4.218737 1.950001 2.835913 195 6 0 3.002202 1.950001 4.941665 196 1 0 0.839773 1.950001 4.777153 197 1 0 2.992158 1.950001 1.058210 198 1 0 5.143669 1.950001 4.796620 199 1 0 3.007841 1.950001 -1.058210 200 1 0 0.856330 1.950001 -4.796620 201 1 0 5.160226 1.950001 -4.777153 202 6 0 6.474157 1.950001 -1.467957 203 6 0 5.444358 1.950001 2.107839 204 6 0 6.467138 1.950001 1.449183 205 6 0 7.684503 1.950001 -0.722555 206 6 0 10.146016 1.950001 0.713356 207 6 0 7.680333 1.950001 0.708299 208 6 0 8.911910 1.950001 -1.382692 209 6 0 10.150340 1.950001 -0.712430 210 6 0 8.903537 1.950001 1.375914 211 1 0 8.878642 1.950001 -2.464721 212 1 0 8.863052 1.950001 2.457635 213 6 0 11.418371 1.950001 -1.436867 214 6 0 13.876857 1.950001 -2.840232 215 6 0 12.639634 1.950001 -0.722172 216 6 0 11.459626 1.950001 -2.854438 217 6 0 12.647155 1.950001 -3.558416 218 6 0 13.850959 1.950001 -1.458963 219 1 0 10.534434 1.950001 -3.412182 220 1 0 14.794020 1.950001 -0.932137 221 6 0 11.409116 1.950001 1.446231 222 6 0 13.857984 1.950001 2.865938 223 6 0 11.440690 1.950001 2.863997 224 6 0 12.635072 1.950001 0.739702 225 6 0 13.841518 1.950001 1.484508 226 6 0 12.623404 1.950001 3.576081 227 1 0 10.512043 1.950001 3.415872 228 1 0 14.788172 1.950001 0.964070 229 8 0 14.999700 1.950001 -3.608074 230 8 0 12.762475 1.950001 -4.914495 231 6 0 11.572627 1.950001 -5.699815 232 1 0 10.969597 2.838813 -5.463404 233 1 0 10.969597 1.061189 -5.463404 234 6 0 11.990965 1.950001 -7.160036 235 1 0 12.589347 1.062714 -7.388716 236 1 0 12.589347 2.837288 -7.388716 237 1 0 11.105934 1.950001 -7.805564 238 6 0 16.269752 1.950001 -2.960950 239 1 0 16.361215 1.061141 -2.319635 240 1 0 16.361215 2.838861 -2.319635 241 6 0 17.334222 1.950001 -4.044410 242 1 0 18.331949 1.950001 -3.592147 243 1 0 17.238536 2.837258 -4.677817 244 1 0 17.238536 1.062744 -4.677817 245 8 0 12.730149 1.950001 4.932243 246 8 0 14.975807 1.950001 3.641150 247 6 0 11.534622 1.950001 5.710256 248 1 0 10.933386 1.061217 5.469795 249 1 0 10.933386 2.838785 5.469795 250 6 0 16.250681 1.950001 3.003822 251 1 0 16.347362 2.838906 2.363316 252 1 0 16.347362 1.061096 2.363316 253 6 0 17.306502 1.950001 4.095801 254 1 0 18.307850 1.950001 3.651607 255 1 0 17.205579 1.062765 4.728395 256 1 0 17.205579 2.837237 4.728395 257 6 0 11.943183 1.950001 7.173110 258 1 0 12.539887 1.062639 7.405960 259 1 0 11.053520 1.950001 7.812119 260 1 0 12.539887 2.837363 7.405960 261 8 0 -6.730151 1.950001 -4.932243 262 8 0 -8.975809 1.950001 -3.641150 263 8 0 -6.762476 1.950001 4.914495 264 8 0 -8.999701 1.950001 3.608075 265 6 0 -10.269754 1.950001 2.960950 266 1 0 -10.361216 1.061141 2.319635 267 1 0 -10.361216 2.838861 2.319635 268 6 0 -5.572628 1.950001 5.699815 269 1 0 -4.969598 1.061189 5.463404 270 1 0 -4.969598 2.838813 5.463404 271 6 0 -11.334223 1.950001 4.044410 272 1 0 -11.238537 1.062744 4.677817 273 1 0 -12.331950 1.950001 3.592147 274 1 0 -11.238537 2.837258 4.677817 275 6 0 -5.990966 1.950001 7.160036 276 1 0 -5.105936 1.950001 7.805564 277 1 0 -6.589349 1.062714 7.388716 278 1 0 -6.589349 2.837288 7.388716 279 6 0 -10.250682 1.950001 -3.003822 280 1 0 -10.347363 2.838906 -2.363316 281 1 0 -10.347363 1.061096 -2.363316 282 6 0 -11.306503 1.950001 -4.095801 283 1 0 -11.205580 2.837237 -4.728395 284 1 0 -12.307851 1.950001 -3.651607 285 1 0 -11.205580 1.062765 -4.728395 286 6 0 -5.534624 1.950001 -5.710256 287 1 0 -4.933388 1.061217 -5.469795 288 1 0 -4.933388 2.838785 -5.469795 289 6 0 -5.943185 1.950001 -7.173110 290 1 0 -5.053522 1.950001 -7.812119 291 1 0 -6.539888 2.837363 -7.405960 292 1 0 -6.539888 1.062639 -7.405960 293 8 0 2.882611 1.950001 -6.301507 294 8 0 3.117387 1.950001 6.301507 295 6 0 1.930327 1.950001 7.093780 296 1 0 1.326406 1.061259 6.860877 297 1 0 1.326406 2.838743 6.860877 298 6 0 2.355255 1.950001 8.551979 299 1 0 2.954183 1.062437 8.778670 300 1 0 1.473217 1.950001 9.201459 301 1 0 2.954183 2.837565 8.778670 302 6 0 4.069672 1.950001 -7.093780 303 1 0 4.673593 2.838743 -6.860877 304 1 0 4.673593 1.061259 -6.860877 305 6 0 3.644743 1.950001 -8.551979 306 1 0 4.526781 1.950001 -9.201459 307 1 0 3.045815 2.837565 -8.778670 308 1 0 3.045815 1.062437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 4.0 long axis 0.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140320 -0.016833 2.000000 2 6 0 -2.842946 1.202241 2.000000 3 6 0 -4.245688 1.189310 2.000000 4 6 0 -4.941595 -0.026509 2.000000 5 6 0 -4.245643 -1.237886 2.000000 6 6 0 -2.833541 -1.233786 2.000000 7 6 0 -2.106366 -2.459554 2.000000 8 1 0 -2.491658 5.848675 2.000000 9 6 0 -1.410191 5.895444 2.000000 10 6 0 1.348320 5.919845 2.000000 11 6 0 -0.754863 7.141751 2.000000 12 6 0 -0.735480 4.676139 2.000000 13 6 0 0.695325 4.688623 2.000000 14 6 0 0.670874 7.154359 2.000000 15 1 0 2.430524 5.892864 2.000000 16 6 0 -1.495064 8.400572 2.000000 17 6 0 -2.928976 10.841150 2.000000 18 6 0 -2.912989 8.423908 2.000000 19 6 0 -0.795670 9.630612 2.000000 20 6 0 -1.547473 10.832710 2.000000 21 6 0 -3.631933 9.602465 2.000000 22 1 0 -3.459460 7.492070 2.000000 23 1 0 -1.032544 11.782372 2.000000 24 6 0 0.666153 9.643668 2.000000 25 6 0 3.502305 9.667668 2.000000 26 6 0 1.395894 10.859254 2.000000 27 6 0 1.387932 8.426578 2.000000 28 6 0 2.805239 8.476069 2.000000 29 6 0 2.776988 10.893176 2.000000 30 1 0 0.863597 11.799238 2.000000 31 1 0 3.368349 7.554133 2.000000 32 6 0 -1.469303 3.458660 2.000000 33 6 0 -2.122006 2.432071 2.000000 34 6 0 1.447747 3.482628 2.000000 35 6 0 2.106366 2.459554 2.000000 36 6 0 2.833541 1.233786 2.000000 37 6 0 4.245688 -1.189310 2.000000 38 6 0 4.245643 1.237886 2.000000 39 6 0 2.140320 0.016833 2.000000 40 6 0 2.842946 -1.202241 2.000000 41 6 0 4.941595 0.026509 2.000000 42 1 0 4.764522 2.187946 2.000000 43 1 0 1.058147 0.013990 2.000000 44 1 0 4.808994 -2.115764 2.000000 45 1 0 -1.058147 -0.013990 2.000000 46 1 0 -4.808994 2.115764 2.000000 47 1 0 -4.764522 -2.187946 2.000000 48 6 0 -1.447747 -3.482628 2.000000 49 6 0 2.122006 -2.432071 2.000000 50 6 0 1.469303 -3.458660 2.000000 51 6 0 -0.695325 -4.688623 2.000000 52 6 0 0.754863 -7.141751 2.000000 53 6 0 0.735480 -4.676139 2.000000 54 6 0 -1.348320 -5.919845 2.000000 55 6 0 -0.670874 -7.154359 2.000000 56 6 0 1.410191 -5.895444 2.000000 57 1 0 -2.430524 -5.892864 2.000000 58 1 0 2.491658 -5.848675 2.000000 59 6 0 -1.387932 -8.426578 2.000000 60 6 0 -2.776988 -10.893176 2.000000 61 6 0 -0.666153 -9.643668 2.000000 62 6 0 -2.805239 -8.476069 2.000000 63 6 0 -3.502305 -9.667668 2.000000 64 6 0 -1.395894 -10.859254 2.000000 65 1 0 -3.368349 -7.554133 2.000000 66 1 0 -0.863597 -11.799238 2.000000 67 6 0 1.495064 -8.400572 2.000000 68 6 0 2.928976 -10.841150 2.000000 69 6 0 2.912989 -8.423908 2.000000 70 6 0 0.795670 -9.630612 2.000000 71 6 0 1.547473 -10.832710 2.000000 72 6 0 3.631933 -9.602465 2.000000 73 1 0 3.459460 -7.492070 2.000000 74 1 0 1.032544 -11.782372 2.000000 75 8 0 -3.538294 -12.020461 2.000000 76 8 0 -4.857691 -9.790865 2.000000 77 6 0 -5.649911 -8.605599 2.000000 78 1 0 -5.417007 -8.001206 1.111188 79 1 0 -5.417007 -8.001206 2.888812 80 6 0 -7.107676 -9.032414 2.000000 81 1 0 -7.332876 -9.632115 2.887287 82 1 0 -7.332876 -9.632115 1.112713 83 1 0 -7.758336 -8.151149 2.000000 84 6 0 -2.883802 -13.286732 2.000000 85 1 0 -2.241966 -13.374467 2.888860 86 1 0 -2.241966 -13.374467 1.111140 87 6 0 -3.961058 -14.357479 2.000000 88 1 0 -3.503007 -15.352562 2.000000 89 1 0 -4.595011 -14.265475 1.112743 90 1 0 -4.595011 -14.265475 2.887257 91 8 0 4.988693 -9.701329 2.000000 92 8 0 3.710670 -11.954451 2.000000 93 6 0 5.759747 -8.501302 2.000000 94 1 0 5.515797 -7.901473 2.888784 95 1 0 5.515797 -7.901473 1.111216 96 6 0 3.080759 -13.233005 2.000000 97 1 0 2.440826 -13.333406 1.111095 98 1 0 2.440826 -13.333406 2.888905 99 6 0 4.178854 -14.282464 2.000000 100 1 0 3.740485 -15.286376 2.000000 101 1 0 4.810851 -14.177867 2.887236 102 1 0 4.810851 -14.177867 1.112764 103 6 0 7.224949 -8.901357 2.000000 104 1 0 7.461262 -9.496697 2.887362 105 1 0 7.858779 -8.007996 2.000000 106 1 0 7.461262 -9.496697 1.112638 107 8 0 -4.988693 9.701329 2.000000 108 8 0 -3.710670 11.954451 2.000000 109 8 0 4.857691 9.790865 2.000000 110 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0 8.778255 0.096820 -1.112436 300 1 0 9.192433 1.580218 -2.000000 301 1 0 8.778255 0.096820 -2.887564 302 6 0 -7.087446 -1.110870 -2.000000 303 1 0 -6.851037 -1.713427 -2.888742 304 1 0 -6.851037 -1.713427 -1.111258 305 6 0 -8.548088 -0.694421 -2.000000 306 1 0 -9.192433 -1.580218 -2.000000 307 1 0 -8.778255 -0.096820 -2.887564 308 1 0 -8.778255 -0.096820 -1.112436 --------------------------------------------------------------------- TpmP2Tp dimer 4.0 long axis 0.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245602 -2.000000 -2.140381 2 6 0 -1.468738 -2.000000 -2.835913 3 6 0 -1.463957 -2.000000 -4.238706 4 6 0 -0.252202 -2.000000 -4.941665 5 6 0 0.963198 -2.000000 -4.252764 6 6 0 0.967303 -2.000000 -2.840662 7 6 0 2.197275 -2.000000 -2.120620 8 1 0 -6.113053 -2.000000 -2.457635 9 6 0 -6.153537 -2.000000 -1.375914 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-4.796620 201 1 0 2.410226 2.000000 -4.777153 202 6 0 3.724157 2.000000 -1.467957 203 6 0 2.694358 2.000000 2.107839 204 6 0 3.717138 2.000000 1.449183 205 6 0 4.934503 2.000000 -0.722555 206 6 0 7.396016 2.000000 0.713356 207 6 0 4.930333 2.000000 0.708299 208 6 0 6.161911 2.000000 -1.382692 209 6 0 7.400340 2.000000 -0.712430 210 6 0 6.153537 2.000000 1.375914 211 1 0 6.128642 2.000000 -2.464721 212 1 0 6.113053 2.000000 2.457635 213 6 0 8.668371 2.000000 -1.436867 214 6 0 11.126857 2.000000 -2.840232 215 6 0 9.889635 2.000000 -0.722172 216 6 0 8.709626 2.000000 -2.854438 217 6 0 9.897155 2.000000 -3.558416 218 6 0 11.100960 2.000000 -1.458963 219 1 0 7.784435 2.000000 -3.412182 220 1 0 12.044021 2.000000 -0.932137 221 6 0 8.659117 2.000000 1.446231 222 6 0 11.107984 2.000000 2.865938 223 6 0 8.690690 2.000000 2.863997 224 6 0 9.885072 2.000000 0.739702 225 6 0 11.091518 2.000000 1.484508 226 6 0 9.873404 2.000000 3.576081 227 1 0 7.762043 2.000000 3.415872 228 1 0 12.038172 2.000000 0.964070 229 8 0 12.249700 2.000000 -3.608074 230 8 0 10.012475 2.000000 -4.914495 231 6 0 8.822627 2.000000 -5.699815 232 1 0 8.219597 2.888812 -5.463404 233 1 0 8.219597 1.111188 -5.463404 234 6 0 9.240965 2.000000 -7.160036 235 1 0 9.839347 1.112713 -7.388716 236 1 0 9.839347 2.887287 -7.388716 237 1 0 8.355934 2.000000 -7.805564 238 6 0 13.519752 2.000000 -2.960950 239 1 0 13.611215 1.111140 -2.319635 240 1 0 13.611215 2.888860 -2.319635 241 6 0 14.584222 2.000000 -4.044410 242 1 0 15.581949 2.000000 -3.592147 243 1 0 14.488536 2.887257 -4.677817 244 1 0 14.488536 1.112743 -4.677817 245 8 0 9.980149 2.000000 4.932243 246 8 0 12.225808 2.000000 3.641150 247 6 0 8.784622 2.000000 5.710256 248 1 0 8.183387 1.111216 5.469795 249 1 0 8.183387 2.888784 5.469795 250 6 0 13.500681 2.000000 3.003822 251 1 0 13.597362 2.888905 2.363316 252 1 0 13.597362 1.111095 2.363316 253 6 0 14.556502 2.000000 4.095801 254 1 0 15.557850 2.000000 3.651607 255 1 0 14.455579 1.112764 4.728395 256 1 0 14.455579 2.887236 4.728395 257 6 0 9.193184 2.000000 7.173110 258 1 0 9.789887 1.112638 7.405960 259 1 0 8.303521 2.000000 7.812119 260 1 0 9.789887 2.887362 7.405960 261 8 0 -9.480151 2.000000 -4.932243 262 8 0 -11.725809 2.000000 -3.641150 263 8 0 -9.512476 2.000000 4.914495 264 8 0 -11.749701 2.000000 3.608075 265 6 0 -13.019753 2.000000 2.960950 266 1 0 -13.111216 1.111140 2.319635 267 1 0 -13.111216 2.888860 2.319635 268 6 0 -8.322628 2.000000 5.699815 269 1 0 -7.719598 1.111188 5.463404 270 1 0 -7.719598 2.888812 5.463404 271 6 0 -14.084223 2.000000 4.044410 272 1 0 -13.988537 1.112743 4.677817 273 1 0 -15.081950 2.000000 3.592147 274 1 0 -13.988537 2.887257 4.677817 275 6 0 -8.740966 2.000000 7.160036 276 1 0 -7.855935 2.000000 7.805564 277 1 0 -9.339349 1.112713 7.388716 278 1 0 -9.339349 2.887287 7.388716 279 6 0 -13.000682 2.000000 -3.003822 280 1 0 -13.097363 2.888905 -2.363316 281 1 0 -13.097363 1.111095 -2.363316 282 6 0 -14.056503 2.000000 -4.095801 283 1 0 -13.955580 2.887236 -4.728395 284 1 0 -15.057851 2.000000 -3.651607 285 1 0 -13.955580 1.112764 -4.728395 286 6 0 -8.284623 2.000000 -5.710256 287 1 0 -7.683388 1.111216 -5.469795 288 1 0 -7.683388 2.888784 -5.469795 289 6 0 -8.693185 2.000000 -7.173110 290 1 0 -7.803522 2.000000 -7.812119 291 1 0 -9.289888 2.887362 -7.405960 292 1 0 -9.289888 1.112638 -7.405960 293 8 0 0.132611 2.000000 -6.301507 294 8 0 0.367388 2.000000 6.301507 295 6 0 -0.819673 2.000000 7.093780 296 1 0 -1.423594 1.111258 6.860877 297 1 0 -1.423594 2.888742 6.860877 298 6 0 -0.394744 2.000000 8.551979 299 1 0 0.204184 1.112436 8.778670 300 1 0 -1.276783 2.000000 9.201459 301 1 0 0.204184 2.887564 8.778670 302 6 0 1.319672 2.000000 -7.093780 303 1 0 1.923593 2.888742 -6.860877 304 1 0 1.923593 1.111258 -6.860877 305 6 0 0.894743 2.000000 -8.551979 306 1 0 1.776782 2.000000 -9.201459 307 1 0 0.295815 2.887564 -8.778670 308 1 0 0.295815 1.112436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 4.0 long axis 1.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495601 -2.000001 -2.140381 2 6 0 -1.718737 -2.000001 -2.835913 3 6 0 -1.713956 -2.000001 -4.238706 4 6 0 -0.502201 -2.000001 -4.941665 5 6 0 0.713199 -2.000001 -4.252764 6 6 0 0.717304 -2.000001 -2.840662 7 6 0 1.947276 -2.000001 -2.120620 8 1 0 -6.363052 -2.000001 -2.457635 9 6 0 -6.403536 -2.000001 -1.375914 10 6 0 -6.411910 -2.000001 1.382692 11 6 0 -7.646015 -2.000001 -0.713356 12 6 0 -5.180332 -2.000001 -0.708299 13 6 0 -5.184502 -2.000001 0.722555 14 6 0 -7.650339 -2.000001 0.712430 15 1 0 -6.378641 -2.000001 2.464721 16 6 0 -8.909116 -2.000001 -1.446231 17 6 0 -11.357983 -2.000001 -2.865938 18 6 0 -8.940689 -2.000001 -2.863997 19 6 0 -10.135071 -2.000001 -0.739702 20 6 0 -11.341517 -2.000001 -1.484508 21 6 0 -10.123403 -2.000001 -3.576081 22 1 0 -8.012042 -2.000001 -3.415872 23 1 0 -12.288171 -2.000001 -0.964070 24 6 0 -10.139634 -2.000001 0.722172 25 6 0 -10.147154 -2.000001 3.558416 26 6 0 -11.350959 -2.000001 1.458963 27 6 0 -8.918370 -2.000001 1.436867 28 6 0 -8.959626 -2.000001 2.854438 29 6 0 -11.376856 -2.000001 2.840232 30 1 0 -12.294020 -2.000001 0.932137 31 1 0 -8.034434 -2.000001 3.412182 32 6 0 -3.967137 -2.000001 -1.449183 33 6 0 -2.944357 -2.000001 -2.107839 34 6 0 -3.974156 -2.000001 1.467957 35 6 0 -2.947273 -2.000001 2.120620 36 6 0 -1.717301 -2.000001 2.840662 37 6 0 0.713959 -2.000001 4.238706 38 6 0 -1.713196 -2.000001 4.252764 39 6 0 -0.504396 -2.000001 2.140381 40 6 0 0.718739 -2.000001 2.835913 41 6 0 -0.497796 -2.000001 4.941665 42 1 0 -2.660225 -2.000001 4.777153 43 1 0 -0.507840 -2.000001 1.058210 44 1 0 1.643671 -2.000001 4.796620 45 1 0 -0.492157 -2.000001 -1.058210 46 1 0 -2.643668 -2.000001 -4.796620 47 1 0 1.660228 -2.000001 -4.777153 48 6 0 2.974159 -2.000001 -1.467957 49 6 0 1.944360 -2.000001 2.107839 50 6 0 2.967140 -2.000001 1.449183 51 6 0 4.184505 -2.000001 -0.722555 52 6 0 6.646018 -2.000001 0.713356 53 6 0 4.180335 -2.000001 0.708299 54 6 0 5.411912 -2.000001 -1.382692 55 6 0 6.650342 -2.000001 -0.712430 56 6 0 5.403539 -2.000001 1.375914 57 1 0 5.378644 -2.000001 -2.464721 58 1 0 5.363054 -2.000001 2.457635 59 6 0 7.918373 -2.000001 -1.436867 60 6 0 10.376859 -2.000001 -2.840232 61 6 0 9.139637 -2.000001 -0.722172 62 6 0 7.959628 -2.000001 -2.854438 63 6 0 9.147157 -2.000001 -3.558416 64 6 0 10.350962 -2.000001 -1.458963 65 1 0 7.034437 -2.000001 -3.412182 66 1 0 11.294023 -2.000001 -0.932137 67 6 0 7.909118 -2.000001 1.446231 68 6 0 10.357986 -2.000001 2.865938 69 6 0 7.940692 -2.000001 2.863997 70 6 0 9.135074 -2.000001 0.739702 71 6 0 10.341520 -2.000001 1.484508 72 6 0 9.123406 -2.000001 3.576081 73 1 0 7.012045 -2.000001 3.415872 74 1 0 11.288174 -2.000001 0.964070 75 8 0 11.499702 -2.000001 -3.608075 76 8 0 9.262477 -2.000001 -4.914495 77 6 0 8.072629 -2.000001 -5.699815 78 1 0 7.469599 -1.111189 -5.463404 79 1 0 7.469599 -2.888813 -5.463404 80 6 0 8.490967 -2.000001 -7.160036 81 1 0 9.089349 -2.887288 -7.388716 82 1 0 9.089349 -1.112714 -7.388716 83 1 0 7.605936 -2.000001 -7.805564 84 6 0 12.769754 -2.000001 -2.960950 85 1 0 12.861217 -2.888861 -2.319635 86 1 0 12.861217 -1.111141 -2.319635 87 6 0 13.834224 -2.000001 -4.044410 88 1 0 14.831951 -2.000001 -3.592147 89 1 0 13.738538 -1.112744 -4.677817 90 1 0 13.738538 -2.887258 -4.677817 91 8 0 9.230151 -2.000001 4.932243 92 8 0 11.475810 -2.000001 3.641150 93 6 0 8.034624 -2.000001 5.710256 94 1 0 7.433389 -2.888785 5.469795 95 1 0 7.433389 -1.111217 5.469795 96 6 0 12.750683 -2.000001 3.003822 97 1 0 12.847364 -1.111096 2.363316 98 1 0 12.847364 -2.888906 2.363316 99 6 0 13.806504 -2.000001 4.095801 100 1 0 14.807852 -2.000001 3.651607 101 1 0 13.705581 -2.887237 4.728395 102 1 0 13.705581 -1.112765 4.728395 103 6 0 8.443185 -2.000001 7.173110 104 1 0 9.039889 -2.887363 7.405960 105 1 0 7.553522 -2.000001 7.812119 106 1 0 9.039889 -1.112639 7.405960 107 8 0 -10.230149 -2.000001 -4.932243 108 8 0 -12.475807 -2.000001 -3.641150 109 8 0 -10.262474 -2.000001 4.914495 110 8 0 -12.499699 -2.000001 3.608074 111 6 0 -13.769751 -2.000001 2.960950 112 1 0 -13.861214 -2.888861 2.319635 113 1 0 -13.861214 -1.111141 2.319635 114 6 0 -9.072626 -2.000001 5.699815 115 1 0 -8.469596 -2.888813 5.463404 116 1 0 -8.469596 -1.111189 5.463404 117 6 0 -14.834221 -2.000001 4.044410 118 1 0 -14.738535 -2.887258 4.677817 119 1 0 -15.831948 -2.000001 3.592147 120 1 0 -14.738535 -1.112744 4.677817 121 6 0 -9.490964 -2.000001 7.160036 122 1 0 -8.605934 -2.000001 7.805564 123 1 0 -10.089347 -2.887288 7.388716 124 1 0 -10.089347 -1.112714 7.388716 125 6 0 -13.750680 -2.000001 -3.003822 126 1 0 -13.847361 -1.111096 -2.363316 127 1 0 -13.847361 -2.888906 -2.363316 128 6 0 -14.806501 -2.000001 -4.095801 129 1 0 -14.705578 -1.112765 -4.728395 130 1 0 -15.807849 -2.000001 -3.651607 131 1 0 -14.705578 -2.887237 -4.728395 132 6 0 -9.034622 -2.000001 -5.710256 133 1 0 -8.433386 -2.888785 -5.469795 134 1 0 -8.433386 -1.111217 -5.469795 135 6 0 -9.443183 -2.000001 -7.173110 136 1 0 -8.553520 -2.000001 -7.812119 137 1 0 -10.039886 -1.112639 -7.405960 138 1 0 -10.039886 -2.887363 -7.405960 139 8 0 -0.617387 -2.000001 -6.301507 140 8 0 -0.382611 -2.000001 6.301507 141 6 0 -1.569671 -2.000001 7.093780 142 1 0 -2.173592 -2.888743 6.860877 143 1 0 -2.173592 -1.111259 6.860877 144 6 0 -1.144742 -2.000001 8.551979 145 1 0 -0.545814 -2.887565 8.778670 146 1 0 -2.026781 -2.000001 9.201459 147 1 0 -0.545814 -1.112437 8.778670 148 6 0 0.569674 -2.000001 -7.093780 149 1 0 1.173595 -1.111259 -6.860877 150 1 0 1.173595 -2.888743 -6.860877 151 6 0 0.144745 -2.000001 -8.551979 152 1 0 1.026783 -2.000001 -9.201459 153 1 0 -0.454183 -1.112437 -8.778670 154 1 0 -0.454183 -2.887565 -8.778670 155 6 0 0.504396 2.000001 -2.140381 156 6 0 -0.718739 2.000001 -2.835913 157 6 0 -0.713959 2.000001 -4.238706 158 6 0 0.497796 2.000001 -4.941665 159 6 0 1.713196 2.000001 -4.252764 160 6 0 1.717301 2.000001 -2.840662 161 6 0 2.947273 2.000001 -2.120620 162 1 0 -5.363054 2.000001 -2.457635 163 6 0 -5.403539 2.000001 -1.375914 164 6 0 -5.411912 2.000001 1.382692 165 6 0 -6.646018 2.000001 -0.713356 166 6 0 -4.180335 2.000001 -0.708299 167 6 0 -4.184505 2.000001 0.722555 168 6 0 -6.650342 2.000001 0.712430 169 1 0 -5.378644 2.000001 2.464721 170 6 0 -7.909118 2.000001 -1.446231 171 6 0 -10.357986 2.000001 -2.865938 172 6 0 -7.940692 2.000001 -2.863997 173 6 0 -9.135074 2.000001 -0.739702 174 6 0 -10.341520 2.000001 -1.484508 175 6 0 -9.123406 2.000001 -3.576081 176 1 0 -7.012045 2.000001 -3.415872 177 1 0 -11.288174 2.000001 -0.964070 178 6 0 -9.139637 2.000001 0.722172 179 6 0 -9.147157 2.000001 3.558416 180 6 0 -10.350962 2.000001 1.458963 181 6 0 -7.918373 2.000001 1.436867 182 6 0 -7.959628 2.000001 2.854438 183 6 0 -10.376859 2.000001 2.840232 184 1 0 -11.294023 2.000001 0.932137 185 1 0 -7.034437 2.000001 3.412182 186 6 0 -2.967140 2.000001 -1.449183 187 6 0 -1.944360 2.000001 -2.107839 188 6 0 -2.974159 2.000001 1.467957 189 6 0 -1.947276 2.000001 2.120620 190 6 0 -0.717304 2.000001 2.840662 191 6 0 1.713956 2.000001 4.238706 192 6 0 -0.713199 2.000001 4.252764 193 6 0 0.495601 2.000001 2.140381 194 6 0 1.718737 2.000001 2.835913 195 6 0 0.502201 2.000001 4.941665 196 1 0 -1.660228 2.000001 4.777153 197 1 0 0.492157 2.000001 1.058210 198 1 0 2.643668 2.000001 4.796620 199 1 0 0.507840 2.000001 -1.058210 200 1 0 -1.643671 2.000001 -4.796620 201 1 0 2.660225 2.000001 -4.777153 202 6 0 3.974156 2.000001 -1.467957 203 6 0 2.944357 2.000001 2.107839 204 6 0 3.967137 2.000001 1.449183 205 6 0 5.184502 2.000001 -0.722555 206 6 0 7.646015 2.000001 0.713356 207 6 0 5.180332 2.000001 0.708299 208 6 0 6.411910 2.000001 -1.382692 209 6 0 7.650339 2.000001 -0.712430 210 6 0 6.403536 2.000001 1.375914 211 1 0 6.378641 2.000001 -2.464721 212 1 0 6.363052 2.000001 2.457635 213 6 0 8.918370 2.000001 -1.436867 214 6 0 11.376856 2.000001 -2.840232 215 6 0 10.139634 2.000001 -0.722172 216 6 0 8.959626 2.000001 -2.854438 217 6 0 10.147154 2.000001 -3.558416 218 6 0 11.350959 2.000001 -1.458963 219 1 0 8.034434 2.000001 -3.412182 220 1 0 12.294020 2.000001 -0.932137 221 6 0 8.909116 2.000001 1.446231 222 6 0 11.357983 2.000001 2.865938 223 6 0 8.940689 2.000001 2.863997 224 6 0 10.135071 2.000001 0.739702 225 6 0 11.341517 2.000001 1.484508 226 6 0 10.123403 2.000001 3.576081 227 1 0 8.012042 2.000001 3.415872 228 1 0 12.288171 2.000001 0.964070 229 8 0 12.499699 2.000001 -3.608074 230 8 0 10.262474 2.000001 -4.914495 231 6 0 9.072626 2.000001 -5.699815 232 1 0 8.469596 2.888813 -5.463404 233 1 0 8.469596 1.111189 -5.463404 234 6 0 9.490964 2.000001 -7.160036 235 1 0 10.089347 1.112714 -7.388716 236 1 0 10.089347 2.887288 -7.388716 237 1 0 8.605934 2.000001 -7.805564 238 6 0 13.769751 2.000001 -2.960950 239 1 0 13.861214 1.111141 -2.319635 240 1 0 13.861214 2.888861 -2.319635 241 6 0 14.834221 2.000001 -4.044410 242 1 0 15.831948 2.000001 -3.592147 243 1 0 14.738535 2.887258 -4.677817 244 1 0 14.738535 1.112744 -4.677817 245 8 0 10.230149 2.000001 4.932243 246 8 0 12.475807 2.000001 3.641150 247 6 0 9.034622 2.000001 5.710256 248 1 0 8.433386 1.111217 5.469795 249 1 0 8.433386 2.888785 5.469795 250 6 0 13.750680 2.000001 3.003822 251 1 0 13.847361 2.888906 2.363316 252 1 0 13.847361 1.111096 2.363316 253 6 0 14.806501 2.000001 4.095801 254 1 0 15.807849 2.000001 3.651607 255 1 0 14.705578 1.112765 4.728395 256 1 0 14.705578 2.887237 4.728395 257 6 0 9.443183 2.000001 7.173110 258 1 0 10.039886 1.112639 7.405960 259 1 0 8.553520 2.000001 7.812119 260 1 0 10.039886 2.887363 7.405960 261 8 0 -9.230151 2.000001 -4.932243 262 8 0 -11.475810 2.000001 -3.641150 263 8 0 -9.262477 2.000001 4.914495 264 8 0 -11.499702 2.000001 3.608075 265 6 0 -12.769754 2.000001 2.960950 266 1 0 -12.861217 1.111141 2.319635 267 1 0 -12.861217 2.888861 2.319635 268 6 0 -8.072629 2.000001 5.699815 269 1 0 -7.469599 1.111189 5.463404 270 1 0 -7.469599 2.888813 5.463404 271 6 0 -13.834224 2.000001 4.044410 272 1 0 -13.738538 1.112744 4.677817 273 1 0 -14.831951 2.000001 3.592147 274 1 0 -13.738538 2.887258 4.677817 275 6 0 -8.490967 2.000001 7.160036 276 1 0 -7.605936 2.000001 7.805564 277 1 0 -9.089349 1.112714 7.388716 278 1 0 -9.089349 2.887288 7.388716 279 6 0 -12.750683 2.000001 -3.003822 280 1 0 -12.847364 2.888906 -2.363316 281 1 0 -12.847364 1.111096 -2.363316 282 6 0 -13.806504 2.000001 -4.095801 283 1 0 -13.705581 2.887237 -4.728395 284 1 0 -14.807852 2.000001 -3.651607 285 1 0 -13.705581 1.112765 -4.728395 286 6 0 -8.034624 2.000001 -5.710256 287 1 0 -7.433389 1.111217 -5.469795 288 1 0 -7.433389 2.888785 -5.469795 289 6 0 -8.443185 2.000001 -7.173110 290 1 0 -7.553522 2.000001 -7.812119 291 1 0 -9.039889 2.887363 -7.405960 292 1 0 -9.039889 1.112639 -7.405960 293 8 0 0.382611 2.000001 -6.301507 294 8 0 0.617387 2.000001 6.301507 295 6 0 -0.569674 2.000001 7.093780 296 1 0 -1.173595 1.111259 6.860877 297 1 0 -1.173595 2.888743 6.860877 298 6 0 -0.144745 2.000001 8.551979 299 1 0 0.454183 1.112437 8.778670 300 1 0 -1.026783 2.000001 9.201459 301 1 0 0.454183 2.887565 8.778670 302 6 0 1.569671 2.000001 -7.093780 303 1 0 2.173592 2.888743 -6.860877 304 1 0 2.173592 1.111259 -6.860877 305 6 0 1.144742 2.000001 -8.551979 306 1 0 2.026781 2.000001 -9.201459 307 1 0 0.545814 2.887565 -8.778670 308 1 0 0.545814 1.112437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 4.0 long axis 1.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745601 -2.000001 -2.140381 2 6 0 -1.968737 -2.000001 -2.835913 3 6 0 -1.963956 -2.000001 -4.238706 4 6 0 -0.752201 -2.000001 -4.941665 5 6 0 0.463199 -2.000001 -4.252764 6 6 0 0.467304 -2.000001 -2.840662 7 6 0 1.697276 -2.000001 -2.120620 8 1 0 -6.613052 -2.000001 -2.457635 9 6 0 -6.653536 -2.000001 -1.375914 10 6 0 -6.661910 -2.000001 1.382692 11 6 0 -7.896015 -2.000001 -0.713356 12 6 0 -5.430332 -2.000001 -0.708299 13 6 0 -5.434502 -2.000001 0.722555 14 6 0 -7.900339 -2.000001 0.712430 15 1 0 -6.628641 -2.000001 2.464721 16 6 0 -9.159116 -2.000001 -1.446231 17 6 0 -11.607983 -2.000001 -2.865938 18 6 0 -9.190689 -2.000001 -2.863997 19 6 0 -10.385071 -2.000001 -0.739702 20 6 0 -11.591517 -2.000001 -1.484508 21 6 0 -10.373403 -2.000001 -3.576081 22 1 0 -8.262042 -2.000001 -3.415872 23 1 0 -12.538171 -2.000001 -0.964070 24 6 0 -10.389634 -2.000001 0.722172 25 6 0 -10.397154 -2.000001 3.558416 26 6 0 -11.600959 -2.000001 1.458963 27 6 0 -9.168370 -2.000001 1.436867 28 6 0 -9.209626 -2.000001 2.854438 29 6 0 -11.626856 -2.000001 2.840232 30 1 0 -12.544020 -2.000001 0.932137 31 1 0 -8.284434 -2.000001 3.412182 32 6 0 -4.217137 -2.000001 -1.449183 33 6 0 -3.194357 -2.000001 -2.107839 34 6 0 -4.224156 -2.000001 1.467957 35 6 0 -3.197273 -2.000001 2.120620 36 6 0 -1.967301 -2.000001 2.840662 37 6 0 0.463959 -2.000001 4.238706 38 6 0 -1.963196 -2.000001 4.252764 39 6 0 -0.754396 -2.000001 2.140381 40 6 0 0.468739 -2.000001 2.835913 41 6 0 -0.747796 -2.000001 4.941665 42 1 0 -2.910225 -2.000001 4.777153 43 1 0 -0.757840 -2.000001 1.058210 44 1 0 1.393671 -2.000001 4.796620 45 1 0 -0.742157 -2.000001 -1.058210 46 1 0 -2.893668 -2.000001 -4.796620 47 1 0 1.410228 -2.000001 -4.777153 48 6 0 2.724159 -2.000001 -1.467957 49 6 0 1.694360 -2.000001 2.107839 50 6 0 2.717140 -2.000001 1.449183 51 6 0 3.934505 -2.000001 -0.722555 52 6 0 6.396018 -2.000001 0.713356 53 6 0 3.930335 -2.000001 0.708299 54 6 0 5.161913 -2.000001 -1.382692 55 6 0 6.400342 -2.000001 -0.712430 56 6 0 5.153539 -2.000001 1.375914 57 1 0 5.128644 -2.000001 -2.464721 58 1 0 5.113055 -2.000001 2.457635 59 6 0 7.668373 -2.000001 -1.436867 60 6 0 10.126859 -2.000001 -2.840232 61 6 0 8.889637 -2.000001 -0.722172 62 6 0 7.709628 -2.000001 -2.854438 63 6 0 8.897157 -2.000001 -3.558416 64 6 0 10.100962 -2.000001 -1.458963 65 1 0 6.784437 -2.000001 -3.412182 66 1 0 11.044023 -2.000001 -0.932137 67 6 0 7.659119 -2.000001 1.446231 68 6 0 10.107986 -2.000001 2.865938 69 6 0 7.690692 -2.000001 2.863997 70 6 0 8.885074 -2.000001 0.739702 71 6 0 10.091520 -2.000001 1.484508 72 6 0 8.873406 -2.000001 3.576081 73 1 0 6.762045 -2.000001 3.415872 74 1 0 11.038174 -2.000001 0.964070 75 8 0 11.249702 -2.000001 -3.608075 76 8 0 9.012477 -2.000001 -4.914495 77 6 0 7.822629 -2.000001 -5.699815 78 1 0 7.219599 -1.111189 -5.463404 79 1 0 7.219599 -2.888813 -5.463404 80 6 0 8.240967 -2.000001 -7.160036 81 1 0 8.839349 -2.887288 -7.388716 82 1 0 8.839349 -1.112714 -7.388716 83 1 0 7.355936 -2.000001 -7.805564 84 6 0 12.519754 -2.000001 -2.960950 85 1 0 12.611217 -2.888861 -2.319635 86 1 0 12.611217 -1.111141 -2.319635 87 6 0 13.584224 -2.000001 -4.044410 88 1 0 14.581951 -2.000001 -3.592147 89 1 0 13.488538 -1.112744 -4.677817 90 1 0 13.488538 -2.887258 -4.677817 91 8 0 8.980151 -2.000001 4.932243 92 8 0 11.225810 -2.000001 3.641150 93 6 0 7.784624 -2.000001 5.710256 94 1 0 7.183389 -2.888785 5.469795 95 1 0 7.183389 -1.111217 5.469795 96 6 0 12.500683 -2.000001 3.003822 97 1 0 12.597364 -1.111096 2.363316 98 1 0 12.597364 -2.888906 2.363316 99 6 0 13.556504 -2.000001 4.095801 100 1 0 14.557852 -2.000001 3.651607 101 1 0 13.455581 -2.887237 4.728395 102 1 0 13.455581 -1.112765 4.728395 103 6 0 8.193186 -2.000001 7.173110 104 1 0 8.789889 -2.887363 7.405960 105 1 0 7.303523 -2.000001 7.812119 106 1 0 8.789889 -1.112639 7.405960 107 8 0 -10.480149 -2.000001 -4.932243 108 8 0 -12.725807 -2.000001 -3.641150 109 8 0 -10.512474 -2.000001 4.914495 110 8 0 -12.749699 -2.000001 3.608074 111 6 0 -14.019751 -2.000001 2.960950 112 1 0 -14.111214 -2.888861 2.319635 113 1 0 -14.111214 -1.111141 2.319635 114 6 0 -9.322626 -2.000001 5.699815 115 1 0 -8.719596 -2.888813 5.463404 116 1 0 -8.719596 -1.111189 5.463404 117 6 0 -15.084221 -2.000001 4.044410 118 1 0 -14.988535 -2.887258 4.677817 119 1 0 -16.081948 -2.000001 3.592147 120 1 0 -14.988535 -1.112744 4.677817 121 6 0 -9.740964 -2.000001 7.160036 122 1 0 -8.855933 -2.000001 7.805564 123 1 0 -10.339347 -2.887288 7.388716 124 1 0 -10.339347 -1.112714 7.388716 125 6 0 -14.000680 -2.000001 -3.003822 126 1 0 -14.097361 -1.111096 -2.363316 127 1 0 -14.097361 -2.888906 -2.363316 128 6 0 -15.056501 -2.000001 -4.095801 129 1 0 -14.955578 -1.112765 -4.728395 130 1 0 -16.057849 -2.000001 -3.651607 131 1 0 -14.955578 -2.887237 -4.728395 132 6 0 -9.284621 -2.000001 -5.710256 133 1 0 -8.683386 -2.888785 -5.469795 134 1 0 -8.683386 -1.111217 -5.469795 135 6 0 -9.693183 -2.000001 -7.173110 136 1 0 -8.803520 -2.000001 -7.812119 137 1 0 -10.289886 -1.112639 -7.405960 138 1 0 -10.289886 -2.887363 -7.405960 139 8 0 -0.867387 -2.000001 -6.301507 140 8 0 -0.632611 -2.000001 6.301507 141 6 0 -1.819671 -2.000001 7.093780 142 1 0 -2.423592 -2.888743 6.860877 143 1 0 -2.423592 -1.111259 6.860877 144 6 0 -1.394742 -2.000001 8.551979 145 1 0 -0.795814 -2.887565 8.778670 146 1 0 -2.276781 -2.000001 9.201459 147 1 0 -0.795814 -1.112437 8.778670 148 6 0 0.319674 -2.000001 -7.093780 149 1 0 0.923595 -1.111259 -6.860877 150 1 0 0.923595 -2.888743 -6.860877 151 6 0 -0.105255 -2.000001 -8.551979 152 1 0 0.776783 -2.000001 -9.201459 153 1 0 -0.704183 -1.112437 -8.778670 154 1 0 -0.704183 -2.887565 -8.778670 155 6 0 0.754396 2.000001 -2.140381 156 6 0 -0.468739 2.000001 -2.835913 157 6 0 -0.463959 2.000001 -4.238706 158 6 0 0.747796 2.000001 -4.941665 159 6 0 1.963196 2.000001 -4.252764 160 6 0 1.967301 2.000001 -2.840662 161 6 0 3.197273 2.000001 -2.120620 162 1 0 -5.113055 2.000001 -2.457635 163 6 0 -5.153539 2.000001 -1.375914 164 6 0 -5.161913 2.000001 1.382692 165 6 0 -6.396018 2.000001 -0.713356 166 6 0 -3.930335 2.000001 -0.708299 167 6 0 -3.934505 2.000001 0.722555 168 6 0 -6.400342 2.000001 0.712430 169 1 0 -5.128644 2.000001 2.464721 170 6 0 -7.659119 2.000001 -1.446231 171 6 0 -10.107986 2.000001 -2.865938 172 6 0 -7.690692 2.000001 -2.863997 173 6 0 -8.885074 2.000001 -0.739702 174 6 0 -10.091520 2.000001 -1.484508 175 6 0 -8.873406 2.000001 -3.576081 176 1 0 -6.762045 2.000001 -3.415872 177 1 0 -11.038174 2.000001 -0.964070 178 6 0 -8.889637 2.000001 0.722172 179 6 0 -8.897157 2.000001 3.558416 180 6 0 -10.100962 2.000001 1.458963 181 6 0 -7.668373 2.000001 1.436867 182 6 0 -7.709628 2.000001 2.854438 183 6 0 -10.126859 2.000001 2.840232 184 1 0 -11.044023 2.000001 0.932137 185 1 0 -6.784437 2.000001 3.412182 186 6 0 -2.717140 2.000001 -1.449183 187 6 0 -1.694360 2.000001 -2.107839 188 6 0 -2.724159 2.000001 1.467957 189 6 0 -1.697276 2.000001 2.120620 190 6 0 -0.467304 2.000001 2.840662 191 6 0 1.963956 2.000001 4.238706 192 6 0 -0.463199 2.000001 4.252764 193 6 0 0.745601 2.000001 2.140381 194 6 0 1.968737 2.000001 2.835913 195 6 0 0.752201 2.000001 4.941665 196 1 0 -1.410228 2.000001 4.777153 197 1 0 0.742157 2.000001 1.058210 198 1 0 2.893668 2.000001 4.796620 199 1 0 0.757840 2.000001 -1.058210 200 1 0 -1.393671 2.000001 -4.796620 201 1 0 2.910225 2.000001 -4.777153 202 6 0 4.224156 2.000001 -1.467957 203 6 0 3.194357 2.000001 2.107839 204 6 0 4.217137 2.000001 1.449183 205 6 0 5.434502 2.000001 -0.722555 206 6 0 7.896015 2.000001 0.713356 207 6 0 5.430332 2.000001 0.708299 208 6 0 6.661910 2.000001 -1.382692 209 6 0 7.900339 2.000001 -0.712430 210 6 0 6.653536 2.000001 1.375914 211 1 0 6.628641 2.000001 -2.464721 212 1 0 6.613052 2.000001 2.457635 213 6 0 9.168370 2.000001 -1.436867 214 6 0 11.626856 2.000001 -2.840232 215 6 0 10.389634 2.000001 -0.722172 216 6 0 9.209626 2.000001 -2.854438 217 6 0 10.397154 2.000001 -3.558416 218 6 0 11.600959 2.000001 -1.458963 219 1 0 8.284434 2.000001 -3.412182 220 1 0 12.544020 2.000001 -0.932137 221 6 0 9.159116 2.000001 1.446231 222 6 0 11.607983 2.000001 2.865938 223 6 0 9.190689 2.000001 2.863997 224 6 0 10.385071 2.000001 0.739702 225 6 0 11.591517 2.000001 1.484508 226 6 0 10.373403 2.000001 3.576081 227 1 0 8.262042 2.000001 3.415872 228 1 0 12.538171 2.000001 0.964070 229 8 0 12.749699 2.000001 -3.608074 230 8 0 10.512474 2.000001 -4.914495 231 6 0 9.322626 2.000001 -5.699815 232 1 0 8.719596 2.888813 -5.463404 233 1 0 8.719596 1.111189 -5.463404 234 6 0 9.740964 2.000001 -7.160036 235 1 0 10.339347 1.112714 -7.388716 236 1 0 10.339347 2.887288 -7.388716 237 1 0 8.855933 2.000001 -7.805564 238 6 0 14.019751 2.000001 -2.960950 239 1 0 14.111214 1.111141 -2.319635 240 1 0 14.111214 2.888861 -2.319635 241 6 0 15.084221 2.000001 -4.044410 242 1 0 16.081948 2.000001 -3.592147 243 1 0 14.988535 2.887258 -4.677817 244 1 0 14.988535 1.112744 -4.677817 245 8 0 10.480149 2.000001 4.932243 246 8 0 12.725807 2.000001 3.641150 247 6 0 9.284621 2.000001 5.710256 248 1 0 8.683386 1.111217 5.469795 249 1 0 8.683386 2.888785 5.469795 250 6 0 14.000680 2.000001 3.003822 251 1 0 14.097361 2.888906 2.363316 252 1 0 14.097361 1.111096 2.363316 253 6 0 15.056501 2.000001 4.095801 254 1 0 16.057849 2.000001 3.651607 255 1 0 14.955578 1.112765 4.728395 256 1 0 14.955578 2.887237 4.728395 257 6 0 9.693183 2.000001 7.173110 258 1 0 10.289886 1.112639 7.405960 259 1 0 8.803520 2.000001 7.812119 260 1 0 10.289886 2.887363 7.405960 261 8 0 -8.980151 2.000001 -4.932243 262 8 0 -11.225810 2.000001 -3.641150 263 8 0 -9.012477 2.000001 4.914495 264 8 0 -11.249702 2.000001 3.608075 265 6 0 -12.519754 2.000001 2.960950 266 1 0 -12.611217 1.111141 2.319635 267 1 0 -12.611217 2.888861 2.319635 268 6 0 -7.822629 2.000001 5.699815 269 1 0 -7.219599 1.111189 5.463404 270 1 0 -7.219599 2.888813 5.463404 271 6 0 -13.584224 2.000001 4.044410 272 1 0 -13.488538 1.112744 4.677817 273 1 0 -14.581951 2.000001 3.592147 274 1 0 -13.488538 2.887258 4.677817 275 6 0 -8.240967 2.000001 7.160036 276 1 0 -7.355936 2.000001 7.805564 277 1 0 -8.839349 1.112714 7.388716 278 1 0 -8.839349 2.887288 7.388716 279 6 0 -12.500683 2.000001 -3.003822 280 1 0 -12.597364 2.888906 -2.363316 281 1 0 -12.597364 1.111096 -2.363316 282 6 0 -13.556504 2.000001 -4.095801 283 1 0 -13.455581 2.887237 -4.728395 284 1 0 -14.557852 2.000001 -3.651607 285 1 0 -13.455581 1.112765 -4.728395 286 6 0 -7.784624 2.000001 -5.710256 287 1 0 -7.183389 1.111217 -5.469795 288 1 0 -7.183389 2.888785 -5.469795 289 6 0 -8.193186 2.000001 -7.173110 290 1 0 -7.303523 2.000001 -7.812119 291 1 0 -8.789889 2.887363 -7.405960 292 1 0 -8.789889 1.112639 -7.405960 293 8 0 0.632611 2.000001 -6.301507 294 8 0 0.867387 2.000001 6.301507 295 6 0 -0.319674 2.000001 7.093780 296 1 0 -0.923595 1.111259 6.860877 297 1 0 -0.923595 2.888743 6.860877 298 6 0 0.105255 2.000001 8.551979 299 1 0 0.704183 1.112437 8.778670 300 1 0 -0.776783 2.000001 9.201459 301 1 0 0.704183 2.887565 8.778670 302 6 0 1.819671 2.000001 -7.093780 303 1 0 2.423592 2.888743 -6.860877 304 1 0 2.423592 1.111259 -6.860877 305 6 0 1.394742 2.000001 -8.551979 306 1 0 2.276781 2.000001 -9.201459 307 1 0 0.795814 2.887565 -8.778670 308 1 0 0.795814 1.112437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 4.0 long axis 2.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995604 -1.999999 -2.140381 2 6 0 -2.218740 -1.999999 -2.835913 3 6 0 -2.213959 -1.999999 -4.238706 4 6 0 -1.002204 -1.999999 -4.941665 5 6 0 0.213196 -1.999999 -4.252764 6 6 0 0.217300 -1.999999 -2.840662 7 6 0 1.447272 -1.999999 -2.120620 8 1 0 -6.863055 -1.999999 -2.457635 9 6 0 -6.903540 -1.999999 -1.375914 10 6 0 -6.911913 -1.999999 1.382692 11 6 0 -8.146018 -1.999999 -0.713356 12 6 0 -5.680336 -1.999999 -0.708299 13 6 0 -5.684506 -1.999999 0.722555 14 6 0 -8.150343 -1.999999 0.712430 15 1 0 -6.878645 -1.999999 2.464721 16 6 0 -9.409119 -1.999999 -1.446231 17 6 0 -11.857986 -1.999999 -2.865938 18 6 0 -9.440693 -1.999999 -2.863997 19 6 0 -10.635075 -1.999999 -0.739702 20 6 0 -11.841520 -1.999999 -1.484508 21 6 0 -10.623407 -1.999999 -3.576081 22 1 0 -8.512045 -1.999999 -3.415872 23 1 0 -12.788174 -1.999999 -0.964070 24 6 0 -10.639637 -1.999999 0.722172 25 6 0 -10.647158 -1.999999 3.558416 26 6 0 -11.850962 -1.999999 1.458963 27 6 0 -9.418373 -1.999999 1.436867 28 6 0 -9.459629 -1.999999 2.854438 29 6 0 -11.876860 -1.999999 2.840232 30 1 0 -12.794023 -1.999999 0.932137 31 1 0 -8.534437 -1.999999 3.412182 32 6 0 -4.467140 -1.999999 -1.449183 33 6 0 -3.444361 -1.999999 -2.107839 34 6 0 -4.474159 -1.999999 1.467957 35 6 0 -3.447276 -1.999999 2.120620 36 6 0 -2.217304 -1.999999 2.840662 37 6 0 0.213956 -1.999999 4.238706 38 6 0 -2.213200 -1.999999 4.252764 39 6 0 -1.004400 -1.999999 2.140381 40 6 0 0.218736 -1.999999 2.835913 41 6 0 -0.997799 -1.999999 4.941665 42 1 0 -3.160229 -1.999999 4.777153 43 1 0 -1.007843 -1.999999 1.058210 44 1 0 1.143667 -1.999999 4.796620 45 1 0 -0.992161 -1.999999 -1.058210 46 1 0 -3.143671 -1.999999 -4.796620 47 1 0 1.160225 -1.999999 -4.777153 48 6 0 2.474156 -1.999999 -1.467957 49 6 0 1.444357 -1.999999 2.107839 50 6 0 2.467136 -1.999999 1.449183 51 6 0 3.684502 -1.999999 -0.722555 52 6 0 6.146014 -1.999999 0.713356 53 6 0 3.680332 -1.999999 0.708299 54 6 0 4.911909 -1.999999 -1.382692 55 6 0 6.150339 -1.999999 -0.712430 56 6 0 4.903536 -1.999999 1.375914 57 1 0 4.878641 -1.999999 -2.464721 58 1 0 4.863051 -1.999999 2.457635 59 6 0 7.418369 -1.999999 -1.436867 60 6 0 9.876856 -1.999999 -2.840232 61 6 0 8.639633 -1.999999 -0.722172 62 6 0 7.459625 -1.999999 -2.854438 63 6 0 8.647154 -1.999999 -3.558416 64 6 0 9.850958 -1.999999 -1.458963 65 1 0 6.534433 -1.999999 -3.412182 66 1 0 10.794019 -1.999999 -0.932137 67 6 0 7.409115 -1.999999 1.446231 68 6 0 9.857983 -1.999999 2.865938 69 6 0 7.440689 -1.999999 2.863997 70 6 0 8.635071 -1.999999 0.739702 71 6 0 9.841517 -1.999999 1.484508 72 6 0 8.623403 -1.999999 3.576081 73 1 0 6.512042 -1.999999 3.415872 74 1 0 10.788170 -1.999999 0.964070 75 8 0 10.999699 -1.999999 -3.608075 76 8 0 8.762474 -1.999999 -4.914495 77 6 0 7.572626 -1.999999 -5.699815 78 1 0 6.969596 -1.111187 -5.463404 79 1 0 6.969596 -2.888811 -5.463404 80 6 0 7.990964 -1.999999 -7.160036 81 1 0 8.589346 -2.887286 -7.388716 82 1 0 8.589346 -1.112712 -7.388716 83 1 0 7.105933 -1.999999 -7.805564 84 6 0 12.269751 -1.999999 -2.960950 85 1 0 12.361214 -2.888859 -2.319635 86 1 0 12.361214 -1.111139 -2.319635 87 6 0 13.334221 -1.999999 -4.044410 88 1 0 14.331948 -1.999999 -3.592147 89 1 0 13.238535 -1.112742 -4.677817 90 1 0 13.238535 -2.887256 -4.677817 91 8 0 8.730148 -1.999999 4.932243 92 8 0 10.975806 -1.999999 3.641150 93 6 0 7.534621 -1.999999 5.710256 94 1 0 6.933385 -2.888783 5.469795 95 1 0 6.933385 -1.111215 5.469795 96 6 0 12.250679 -1.999999 3.003822 97 1 0 12.347360 -1.111094 2.363316 98 1 0 12.347360 -2.888904 2.363316 99 6 0 13.306500 -1.999999 4.095801 100 1 0 14.307849 -1.999999 3.651607 101 1 0 13.205578 -2.887235 4.728395 102 1 0 13.205578 -1.112763 4.728395 103 6 0 7.943182 -1.999999 7.173110 104 1 0 8.539886 -2.887361 7.405960 105 1 0 7.053519 -1.999999 7.812119 106 1 0 8.539886 -1.112637 7.405960 107 8 0 -10.730152 -1.999999 -4.932243 108 8 0 -12.975810 -1.999999 -3.641150 109 8 0 -10.762478 -1.999999 4.914495 110 8 0 -12.999702 -1.999999 3.608074 111 6 0 -14.269755 -1.999999 2.960950 112 1 0 -14.361217 -2.888859 2.319635 113 1 0 -14.361217 -1.111139 2.319635 114 6 0 -9.572629 -1.999999 5.699815 115 1 0 -8.969599 -2.888811 5.463404 116 1 0 -8.969599 -1.111187 5.463404 117 6 0 -15.334224 -1.999999 4.044410 118 1 0 -15.238538 -2.887256 4.677817 119 1 0 -16.331952 -1.999999 3.592147 120 1 0 -15.238538 -1.112742 4.677817 121 6 0 -9.990967 -1.999999 7.160036 122 1 0 -9.105937 -1.999999 7.805564 123 1 0 -10.589350 -2.887286 7.388716 124 1 0 -10.589350 -1.112712 7.388716 125 6 0 -14.250683 -1.999999 -3.003822 126 1 0 -14.347364 -1.111094 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-7.812119 291 1 0 -8.539886 2.887361 -7.405960 292 1 0 -8.539886 1.112637 -7.405960 293 8 0 0.882614 1.999999 -6.301507 294 8 0 1.117390 1.999999 6.301507 295 6 0 -0.069670 1.999999 7.093780 296 1 0 -0.673591 1.111257 6.860877 297 1 0 -0.673591 2.888741 6.860877 298 6 0 0.355258 1.999999 8.551979 299 1 0 0.954186 1.112435 8.778670 300 1 0 -0.526780 1.999999 9.201459 301 1 0 0.954186 2.887563 8.778670 302 6 0 2.069674 1.999999 -7.093780 303 1 0 2.673595 2.888741 -6.860877 304 1 0 2.673595 1.111257 -6.860877 305 6 0 1.644746 1.999999 -8.551979 306 1 0 2.526784 1.999999 -9.201459 307 1 0 1.045818 2.887563 -8.778670 308 1 0 1.045818 1.112435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 4.0 long axis 2.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245603 -2.000000 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29 6 0 -12.126859 -2.000000 2.840232 30 1 0 -13.044022 -2.000000 0.932137 31 1 0 -8.784436 -2.000000 3.412182 32 6 0 -4.717139 -2.000000 -1.449183 33 6 0 -3.694360 -2.000000 -2.107839 34 6 0 -4.724158 -2.000000 1.467957 35 6 0 -3.697275 -2.000000 2.120620 36 6 0 -2.467303 -2.000000 2.840662 37 6 0 -0.036043 -2.000000 4.238706 38 6 0 -2.463199 -2.000000 4.252764 39 6 0 -1.254399 -2.000000 2.140381 40 6 0 -0.031263 -2.000000 2.835913 41 6 0 -1.247798 -2.000000 4.941665 42 1 0 -3.410228 -2.000000 4.777153 43 1 0 -1.257842 -2.000000 1.058210 44 1 0 0.893668 -2.000000 4.796620 45 1 0 -1.242160 -2.000000 -1.058210 46 1 0 -3.393670 -2.000000 -4.796620 47 1 0 0.910226 -2.000000 -4.777153 48 6 0 2.224157 -2.000000 -1.467957 49 6 0 1.194358 -2.000000 2.107839 50 6 0 2.217137 -2.000000 1.449183 51 6 0 3.434503 -2.000000 -0.722555 52 6 0 5.896015 -2.000000 0.713356 53 6 0 3.430333 -2.000000 0.708299 54 6 0 4.661910 -2.000000 -1.382692 55 6 0 5.900340 -2.000000 -0.712430 56 6 0 4.653537 -2.000000 1.375914 57 1 0 4.628642 -2.000000 -2.464721 58 1 0 4.613052 -2.000000 2.457635 59 6 0 7.168370 -2.000000 -1.436867 60 6 0 9.626857 -2.000000 -2.840232 61 6 0 8.389634 -2.000000 -0.722172 62 6 0 7.209626 -2.000000 -2.854438 63 6 0 8.397155 -2.000000 -3.558416 64 6 0 9.600959 -2.000000 -1.458963 65 1 0 6.284434 -2.000000 -3.412182 66 1 0 10.544020 -2.000000 -0.932137 67 6 0 7.159116 -2.000000 1.446231 68 6 0 9.607984 -2.000000 2.865938 69 6 0 7.190690 -2.000000 2.863997 70 6 0 8.385072 -2.000000 0.739702 71 6 0 9.591518 -2.000000 1.484508 72 6 0 8.373404 -2.000000 3.576081 73 1 0 6.262043 -2.000000 3.415872 74 1 0 10.538171 -2.000000 0.964070 75 8 0 10.749700 -2.000000 -3.608075 76 8 0 8.512475 -2.000000 -4.914495 77 6 0 7.322627 -2.000000 -5.699815 78 1 0 6.719597 -1.111188 -5.463404 79 1 0 6.719597 -2.888812 -5.463404 80 6 0 7.740965 -2.000000 -7.160036 81 1 0 8.339347 -2.887287 -7.388716 82 1 0 8.339347 -1.112713 -7.388716 83 1 0 6.855934 -2.000000 -7.805564 84 6 0 12.019752 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1.382692 165 6 0 -5.896015 2.000000 -0.713356 166 6 0 -3.430333 2.000000 -0.708299 167 6 0 -3.434503 2.000000 0.722555 168 6 0 -5.900340 2.000000 0.712430 169 1 0 -4.628642 2.000000 2.464721 170 6 0 -7.159116 2.000000 -1.446231 171 6 0 -9.607984 2.000000 -2.865938 172 6 0 -7.190690 2.000000 -2.863997 173 6 0 -8.385072 2.000000 -0.739702 174 6 0 -9.591518 2.000000 -1.484508 175 6 0 -8.373404 2.000000 -3.576081 176 1 0 -6.262043 2.000000 -3.415872 177 1 0 -10.538171 2.000000 -0.964070 178 6 0 -8.389634 2.000000 0.722172 179 6 0 -8.397155 2.000000 3.558416 180 6 0 -9.600959 2.000000 1.458963 181 6 0 -7.168370 2.000000 1.436867 182 6 0 -7.209626 2.000000 2.854438 183 6 0 -9.626857 2.000000 2.840232 184 1 0 -10.544020 2.000000 0.932137 185 1 0 -6.284434 2.000000 3.412182 186 6 0 -2.217137 2.000000 -1.449183 187 6 0 -1.194358 2.000000 -2.107839 188 6 0 -2.224157 2.000000 1.467957 189 6 0 -1.197273 2.000000 2.120620 190 6 0 0.032699 2.000000 2.840662 191 6 0 2.463958 2.000000 4.238706 192 6 0 0.036803 2.000000 4.252764 193 6 0 1.245603 2.000000 2.140381 194 6 0 2.468739 2.000000 2.835913 195 6 0 1.252203 2.000000 4.941665 196 1 0 -0.910226 2.000000 4.777153 197 1 0 1.242160 2.000000 1.058210 198 1 0 3.393670 2.000000 4.796620 199 1 0 1.257842 2.000000 -1.058210 200 1 0 -0.893668 2.000000 -4.796620 201 1 0 3.410228 2.000000 -4.777153 202 6 0 4.724158 2.000000 -1.467957 203 6 0 3.694360 2.000000 2.107839 204 6 0 4.717139 2.000000 1.449183 205 6 0 5.934505 2.000000 -0.722555 206 6 0 8.396017 2.000000 0.713356 207 6 0 5.930335 2.000000 0.708299 208 6 0 7.161912 2.000000 -1.382692 209 6 0 8.400342 2.000000 -0.712430 210 6 0 7.153539 2.000000 1.375914 211 1 0 7.128644 2.000000 -2.464721 212 1 0 7.113054 2.000000 2.457635 213 6 0 9.668372 2.000000 -1.436867 214 6 0 12.126859 2.000000 -2.840232 215 6 0 10.889636 2.000000 -0.722172 216 6 0 9.709628 2.000000 -2.854438 217 6 0 10.897157 2.000000 -3.558416 218 6 0 12.100961 2.000000 -1.458963 219 1 0 8.784436 2.000000 -3.412182 220 1 0 13.044022 2.000000 -0.932137 221 6 0 9.659118 2.000000 1.446231 222 6 0 12.107985 2.000000 2.865938 223 6 0 9.690692 2.000000 2.863997 224 6 0 10.885074 2.000000 0.739702 225 6 0 12.091519 2.000000 1.484508 226 6 0 10.873406 2.000000 3.576081 227 1 0 8.762044 2.000000 3.415872 228 1 0 13.038173 2.000000 0.964070 229 8 0 13.249701 2.000000 -3.608074 230 8 0 11.012477 2.000000 -4.914495 231 6 0 9.822628 2.000000 -5.699815 232 1 0 9.219598 2.888812 -5.463404 233 1 0 9.219598 1.111188 -5.463404 234 6 0 10.240966 2.000000 -7.160036 235 1 0 10.839349 1.112713 -7.388716 236 1 0 10.839349 2.887287 -7.388716 237 1 0 9.355936 2.000000 -7.805564 238 6 0 14.519754 2.000000 -2.960950 239 1 0 14.611216 1.111140 -2.319635 240 1 0 14.611216 2.888860 -2.319635 241 6 0 15.584224 2.000000 -4.044410 242 1 0 16.581951 2.000000 -3.592147 243 1 0 15.488537 2.887257 -4.677817 244 1 0 15.488537 1.112743 -4.677817 245 8 0 10.980151 2.000000 4.932243 246 8 0 13.225809 2.000000 3.641150 247 6 0 9.784624 2.000000 5.710256 248 1 0 9.183388 1.111216 5.469795 249 1 0 9.183388 2.888784 5.469795 250 6 0 14.500682 2.000000 3.003822 251 1 0 14.597363 2.888905 2.363316 252 1 0 14.597363 1.111095 2.363316 253 6 0 15.556503 2.000000 4.095801 254 1 0 16.557851 2.000000 3.651607 255 1 0 15.455580 1.112764 4.728395 256 1 0 15.455580 2.887236 4.728395 257 6 0 10.193185 2.000000 7.173110 258 1 0 10.789889 1.112638 7.405960 259 1 0 9.303522 2.000000 7.812119 260 1 0 10.789889 2.887362 7.405960 261 8 0 -8.480149 2.000000 -4.932243 262 8 0 -10.725807 2.000000 -3.641150 263 8 0 -8.512475 2.000000 4.914495 264 8 0 -10.749700 2.000000 3.608075 265 6 0 -12.019752 2.000000 2.960950 266 1 0 -12.111215 1.111140 2.319635 267 1 0 -12.111215 2.888860 2.319635 268 6 0 -7.322627 2.000000 5.699815 269 1 0 -6.719597 1.111188 5.463404 270 1 0 -6.719597 2.888812 5.463404 271 6 0 -13.084222 2.000000 4.044410 272 1 0 -12.988536 1.112743 4.677817 273 1 0 -14.081949 2.000000 3.592147 274 1 0 -12.988536 2.887257 4.677817 275 6 0 -7.740965 2.000000 7.160036 276 1 0 -6.855934 2.000000 7.805564 277 1 0 -8.339347 1.112713 7.388716 278 1 0 -8.339347 2.887287 7.388716 279 6 0 -12.000680 2.000000 -3.003822 280 1 0 -12.097361 2.888905 -2.363316 281 1 0 -12.097361 1.111095 -2.363316 282 6 0 -13.056501 2.000000 -4.095801 283 1 0 -12.955579 2.887236 -4.728395 284 1 0 -14.057850 2.000000 -3.651607 285 1 0 -12.955579 1.112764 -4.728395 286 6 0 -7.284622 2.000000 -5.710256 287 1 0 -6.683386 1.111216 -5.469795 288 1 0 -6.683386 2.888784 -5.469795 289 6 0 -7.693183 2.000000 -7.173110 290 1 0 -6.803520 2.000000 -7.812119 291 1 0 -8.289887 2.887362 -7.405960 292 1 0 -8.289887 1.112638 -7.405960 293 8 0 1.132613 2.000000 -6.301507 294 8 0 1.367389 2.000000 6.301507 295 6 0 0.180329 2.000000 7.093780 296 1 0 -0.423592 1.111258 6.860877 297 1 0 -0.423592 2.888742 6.860877 298 6 0 0.605257 2.000000 8.551979 299 1 0 1.204185 1.112436 8.778670 300 1 0 -0.276781 2.000000 9.201459 301 1 0 1.204185 2.887564 8.778670 302 6 0 2.319673 2.000000 -7.093780 303 1 0 2.923594 2.888742 -6.860877 304 1 0 2.923594 1.111258 -6.860877 305 6 0 1.894745 2.000000 -8.551979 306 1 0 2.776783 2.000000 -9.201459 307 1 0 1.295817 2.887564 -8.778670 308 1 0 1.295817 1.112436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 4.0 long axis 3.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495603 -2.000000 -2.140381 2 6 0 -2.718738 -2.000000 -2.835913 3 6 0 -2.713958 -2.000000 -4.238706 4 6 0 -1.502203 -2.000000 -4.941665 5 6 0 -0.286802 -2.000000 -4.252764 6 6 0 -0.282698 -2.000000 -2.840662 7 6 0 0.947274 -2.000000 -2.120620 8 1 0 -7.363053 -2.000000 -2.457635 9 6 0 -7.403538 -2.000000 -1.375914 10 6 0 -7.411911 -2.000000 1.382692 11 6 0 -8.646017 -2.000000 -0.713356 12 6 0 -6.180334 -2.000000 -0.708299 13 6 0 -6.184504 -2.000000 0.722555 14 6 0 -8.650341 -2.000000 0.712430 15 1 0 -7.378643 -2.000000 2.464721 16 6 0 -9.909117 -2.000000 -1.446231 17 6 0 -12.357985 -2.000000 -2.865938 18 6 0 -9.940691 -2.000000 -2.863997 19 6 0 -11.135073 -2.000000 -0.739702 20 6 0 -12.341519 -2.000000 -1.484508 21 6 0 -11.123405 -2.000000 -3.576081 22 1 0 -9.012044 -2.000000 -3.415872 23 1 0 -13.288173 -2.000000 -0.964070 24 6 0 -11.139635 -2.000000 0.722172 25 6 0 -11.147156 -2.000000 3.558416 26 6 0 -12.350961 -2.000000 1.458963 27 6 0 -9.918372 -2.000000 1.436867 28 6 0 -9.959627 -2.000000 2.854438 29 6 0 -12.376858 -2.000000 2.840232 30 1 0 -13.294022 -2.000000 0.932137 31 1 0 -9.034436 -2.000000 3.412182 32 6 0 -4.967139 -2.000000 -1.449183 33 6 0 -3.944359 -2.000000 -2.107839 34 6 0 -4.974158 -2.000000 1.467957 35 6 0 -3.947274 -2.000000 2.120620 36 6 0 -2.717303 -2.000000 2.840662 37 6 0 -0.286043 -2.000000 4.238706 38 6 0 -2.713198 -2.000000 4.252764 39 6 0 -1.504398 -2.000000 2.140381 40 6 0 -0.281262 -2.000000 2.835913 41 6 0 -1.497798 -2.000000 4.941665 42 1 0 -3.660227 -2.000000 4.777153 43 1 0 -1.507842 -2.000000 1.058210 44 1 0 0.643669 -2.000000 4.796620 45 1 0 -1.492159 -2.000000 -1.058210 46 1 0 -3.643670 -2.000000 -4.796620 47 1 0 0.660226 -2.000000 -4.777153 48 6 0 1.974157 -2.000000 -1.467957 49 6 0 0.944359 -2.000000 2.107839 50 6 0 1.967138 -2.000000 1.449183 51 6 0 3.184503 -2.000000 -0.722555 52 6 0 5.646016 -2.000000 0.713356 53 6 0 3.180333 -2.000000 0.708299 54 6 0 4.411911 -2.000000 -1.382692 55 6 0 5.650340 -2.000000 -0.712430 56 6 0 4.403538 -2.000000 1.375914 57 1 0 4.378642 -2.000000 -2.464721 58 1 0 4.363053 -2.000000 2.457635 59 6 0 6.918371 -2.000000 -1.436867 60 6 0 9.376857 -2.000000 -2.840232 61 6 0 8.139635 -2.000000 -0.722172 62 6 0 6.959627 -2.000000 -2.854438 63 6 0 8.147155 -2.000000 -3.558416 64 6 0 9.350960 -2.000000 -1.458963 65 1 0 6.034435 -2.000000 -3.412182 66 1 0 10.294021 -2.000000 -0.932137 67 6 0 6.909117 -2.000000 1.446231 68 6 0 9.357984 -2.000000 2.865938 69 6 0 6.940691 -2.000000 2.863997 70 6 0 8.135072 -2.000000 0.739702 71 6 0 9.341518 -2.000000 1.484508 72 6 0 8.123404 -2.000000 3.576081 73 1 0 6.012043 -2.000000 3.415872 74 1 0 10.288172 -2.000000 0.964070 75 8 0 10.499700 -2.000000 -3.608075 76 8 0 8.262475 -2.000000 -4.914495 77 6 0 7.072627 -2.000000 -5.699815 78 1 0 6.469597 -1.111188 -5.463404 79 1 0 6.469597 -2.888812 -5.463404 80 6 0 7.490965 -2.000000 -7.160036 81 1 0 8.089348 -2.887287 -7.388716 82 1 0 8.089348 -1.112713 -7.388716 83 1 0 6.605935 -2.000000 -7.805564 84 6 0 11.769752 -2.000000 -2.960950 85 1 0 11.861215 -2.888860 -2.319635 86 1 0 11.861215 -1.111140 -2.319635 87 6 0 12.834222 -2.000000 -4.044410 88 1 0 13.831949 -2.000000 -3.592147 89 1 0 12.738536 -1.112743 -4.677817 90 1 0 12.738536 -2.887257 -4.677817 91 8 0 8.230150 -2.000000 4.932243 92 8 0 10.475808 -2.000000 3.641150 93 6 0 7.034623 -2.000000 5.710256 94 1 0 6.433387 -2.888784 5.469795 95 1 0 6.433387 -1.111216 5.469795 96 6 0 11.750681 -2.000000 3.003822 97 1 0 11.847362 -1.111095 2.363316 98 1 0 11.847362 -2.888905 2.363316 99 6 0 12.806502 -2.000000 4.095801 100 1 0 13.807850 -2.000000 3.651607 101 1 0 12.705579 -2.887236 4.728395 102 1 0 12.705579 -1.112764 4.728395 103 6 0 7.443184 -2.000000 7.173110 104 1 0 8.039887 -2.887362 7.405960 105 1 0 6.553521 -2.000000 7.812119 106 1 0 8.039887 -1.112638 7.405960 107 8 0 -11.230150 -2.000000 -4.932243 108 8 0 -13.475808 -2.000000 -3.641150 109 8 0 -11.262476 -2.000000 4.914495 110 8 0 -13.499701 -2.000000 3.608074 111 6 0 -14.769753 -2.000000 2.960950 112 1 0 -14.861216 -2.888860 2.319635 113 1 0 -14.861216 -1.111140 2.319635 114 6 0 -10.072628 -2.000000 5.699815 115 1 0 -9.469598 -2.888812 5.463404 116 1 0 -9.469598 -1.111188 5.463404 117 6 0 -15.834223 -2.000000 4.044410 118 1 0 -15.738537 -2.887257 4.677817 119 1 0 -16.831950 -2.000000 3.592147 120 1 0 -15.738537 -1.112743 4.677817 121 6 0 -10.490966 -2.000000 7.160036 122 1 0 -9.605935 -2.000000 7.805564 123 1 0 -11.089348 -2.887287 7.388716 124 1 0 -11.089348 -1.112713 7.388716 125 6 0 -14.750682 -2.000000 -3.003822 126 1 0 -14.847363 -1.111095 -2.363316 127 1 0 -14.847363 -2.888905 -2.363316 128 6 0 -15.806503 -2.000000 -4.095801 129 1 0 -15.705580 -1.112764 -4.728395 130 1 0 -16.807851 -2.000000 -3.651607 131 1 0 -15.705580 -2.887236 -4.728395 132 6 0 -10.034623 -2.000000 -5.710256 133 1 0 -9.433387 -2.888784 -5.469795 134 1 0 -9.433387 -1.111216 -5.469795 135 6 0 -10.443184 -2.000000 -7.173110 136 1 0 -9.553521 -2.000000 -7.812119 137 1 0 -11.039888 -1.112638 -7.405960 138 1 0 -11.039888 -2.887362 -7.405960 139 8 0 -1.617388 -2.000000 -6.301507 140 8 0 -1.382612 -2.000000 6.301507 141 6 0 -2.569673 -2.000000 7.093780 142 1 0 -3.173594 -2.888742 6.860877 143 1 0 -3.173594 -1.111258 6.860877 144 6 0 -2.144744 -2.000000 8.551979 145 1 0 -1.545816 -2.887564 8.778670 146 1 0 -3.026782 -2.000000 9.201459 147 1 0 -1.545816 -1.112436 8.778670 148 6 0 -0.430328 -2.000000 -7.093780 149 1 0 0.173593 -1.111258 -6.860877 150 1 0 0.173593 -2.888742 -6.860877 151 6 0 -0.855257 -2.000000 -8.551979 152 1 0 0.026782 -2.000000 -9.201459 153 1 0 -1.454184 -1.112436 -8.778670 154 1 0 -1.454184 -2.887564 -8.778670 155 6 0 1.504398 2.000000 -2.140381 156 6 0 0.281262 2.000000 -2.835913 157 6 0 0.286043 2.000000 -4.238706 158 6 0 1.497798 2.000000 -4.941665 159 6 0 2.713198 2.000000 -4.252764 160 6 0 2.717303 2.000000 -2.840662 161 6 0 3.947274 2.000000 -2.120620 162 1 0 -4.363053 2.000000 -2.457635 163 6 0 -4.403538 2.000000 -1.375914 164 6 0 -4.411911 2.000000 1.382692 165 6 0 -5.646016 2.000000 -0.713356 166 6 0 -3.180333 2.000000 -0.708299 167 6 0 -3.184503 2.000000 0.722555 168 6 0 -5.650340 2.000000 0.712430 169 1 0 -4.378642 2.000000 2.464721 170 6 0 -6.909117 2.000000 -1.446231 171 6 0 -9.357984 2.000000 -2.865938 172 6 0 -6.940691 2.000000 -2.863997 173 6 0 -8.135072 2.000000 -0.739702 174 6 0 -9.341518 2.000000 -1.484508 175 6 0 -8.123404 2.000000 -3.576081 176 1 0 -6.012043 2.000000 -3.415872 177 1 0 -10.288172 2.000000 -0.964070 178 6 0 -8.139635 2.000000 0.722172 179 6 0 -8.147155 2.000000 3.558416 180 6 0 -9.350960 2.000000 1.458963 181 6 0 -6.918371 2.000000 1.436867 182 6 0 -6.959627 2.000000 2.854438 183 6 0 -9.376857 2.000000 2.840232 184 1 0 -10.294021 2.000000 0.932137 185 1 0 -6.034435 2.000000 3.412182 186 6 0 -1.967138 2.000000 -1.449183 187 6 0 -0.944359 2.000000 -2.107839 188 6 0 -1.974157 2.000000 1.467957 189 6 0 -0.947274 2.000000 2.120620 190 6 0 0.282698 2.000000 2.840662 191 6 0 2.713958 2.000000 4.238706 192 6 0 0.286802 2.000000 4.252764 193 6 0 1.495603 2.000000 2.140381 194 6 0 2.718738 2.000000 2.835913 195 6 0 1.502203 2.000000 4.941665 196 1 0 -0.660226 2.000000 4.777153 197 1 0 1.492159 2.000000 1.058210 198 1 0 3.643670 2.000000 4.796620 199 1 0 1.507842 2.000000 -1.058210 200 1 0 -0.643669 2.000000 -4.796620 201 1 0 3.660227 2.000000 -4.777153 202 6 0 4.974158 2.000000 -1.467957 203 6 0 3.944359 2.000000 2.107839 204 6 0 4.967139 2.000000 1.449183 205 6 0 6.184504 2.000000 -0.722555 206 6 0 8.646017 2.000000 0.713356 207 6 0 6.180334 2.000000 0.708299 208 6 0 7.411911 2.000000 -1.382692 209 6 0 8.650341 2.000000 -0.712430 210 6 0 7.403538 2.000000 1.375914 211 1 0 7.378643 2.000000 -2.464721 212 1 0 7.363053 2.000000 2.457635 213 6 0 9.918372 2.000000 -1.436867 214 6 0 12.376858 2.000000 -2.840232 215 6 0 11.139635 2.000000 -0.722172 216 6 0 9.959627 2.000000 -2.854438 217 6 0 11.147156 2.000000 -3.558416 218 6 0 12.350961 2.000000 -1.458963 219 1 0 9.034436 2.000000 -3.412182 220 1 0 13.294022 2.000000 -0.932137 221 6 0 9.909117 2.000000 1.446231 222 6 0 12.357985 2.000000 2.865938 223 6 0 9.940691 2.000000 2.863997 224 6 0 11.135073 2.000000 0.739702 225 6 0 12.341519 2.000000 1.484508 226 6 0 11.123405 2.000000 3.576081 227 1 0 9.012044 2.000000 3.415872 228 1 0 13.288173 2.000000 0.964070 229 8 0 13.499701 2.000000 -3.608074 230 8 0 11.262476 2.000000 -4.914495 231 6 0 10.072628 2.000000 -5.699815 232 1 0 9.469598 2.888812 -5.463404 233 1 0 9.469598 1.111188 -5.463404 234 6 0 10.490966 2.000000 -7.160036 235 1 0 11.089348 1.112713 -7.388716 236 1 0 11.089348 2.887287 -7.388716 237 1 0 9.605935 2.000000 -7.805564 238 6 0 14.769753 2.000000 -2.960950 239 1 0 14.861216 1.111140 -2.319635 240 1 0 14.861216 2.888860 -2.319635 241 6 0 15.834223 2.000000 -4.044410 242 1 0 16.831950 2.000000 -3.592147 243 1 0 15.738537 2.887257 -4.677817 244 1 0 15.738537 1.112743 -4.677817 245 8 0 11.230150 2.000000 4.932243 246 8 0 13.475808 2.000000 3.641150 247 6 0 10.034623 2.000000 5.710256 248 1 0 9.433387 1.111216 5.469795 249 1 0 9.433387 2.888784 5.469795 250 6 0 14.750682 2.000000 3.003822 251 1 0 14.847363 2.888905 2.363316 252 1 0 14.847363 1.111095 2.363316 253 6 0 15.806503 2.000000 4.095801 254 1 0 16.807851 2.000000 3.651607 255 1 0 15.705580 1.112764 4.728395 256 1 0 15.705580 2.887236 4.728395 257 6 0 10.443184 2.000000 7.173110 258 1 0 11.039888 1.112638 7.405960 259 1 0 9.553521 2.000000 7.812119 260 1 0 11.039888 2.887362 7.405960 261 8 0 -8.230150 2.000000 -4.932243 262 8 0 -10.475808 2.000000 -3.641150 263 8 0 -8.262475 2.000000 4.914495 264 8 0 -10.499700 2.000000 3.608075 265 6 0 -11.769752 2.000000 2.960950 266 1 0 -11.861215 1.111140 2.319635 267 1 0 -11.861215 2.888860 2.319635 268 6 0 -7.072627 2.000000 5.699815 269 1 0 -6.469597 1.111188 5.463404 270 1 0 -6.469597 2.888812 5.463404 271 6 0 -12.834222 2.000000 4.044410 272 1 0 -12.738536 1.112743 4.677817 273 1 0 -13.831949 2.000000 3.592147 274 1 0 -12.738536 2.887257 4.677817 275 6 0 -7.490965 2.000000 7.160036 276 1 0 -6.605935 2.000000 7.805564 277 1 0 -8.089348 1.112713 7.388716 278 1 0 -8.089348 2.887287 7.388716 279 6 0 -11.750681 2.000000 -3.003822 280 1 0 -11.847362 2.888905 -2.363316 281 1 0 -11.847362 1.111095 -2.363316 282 6 0 -12.806502 2.000000 -4.095801 283 1 0 -12.705579 2.887236 -4.728395 284 1 0 -13.807850 2.000000 -3.651607 285 1 0 -12.705579 1.112764 -4.728395 286 6 0 -7.034623 2.000000 -5.710256 287 1 0 -6.433387 1.111216 -5.469795 288 1 0 -6.433387 2.888784 -5.469795 289 6 0 -7.443184 2.000000 -7.173110 290 1 0 -6.553521 2.000000 -7.812119 291 1 0 -8.039887 2.887362 -7.405960 292 1 0 -8.039887 1.112638 -7.405960 293 8 0 1.382612 2.000000 -6.301507 294 8 0 1.617388 2.000000 6.301507 295 6 0 0.430328 2.000000 7.093780 296 1 0 -0.173593 1.111258 6.860877 297 1 0 -0.173593 2.888742 6.860877 298 6 0 0.855257 2.000000 8.551979 299 1 0 1.454184 1.112436 8.778670 300 1 0 -0.026782 2.000000 9.201459 301 1 0 1.454184 2.887564 8.778670 302 6 0 2.569673 2.000000 -7.093780 303 1 0 3.173594 2.888742 -6.860877 304 1 0 3.173594 1.111258 -6.860877 305 6 0 2.144744 2.000000 -8.551979 306 1 0 3.026782 2.000000 -9.201459 307 1 0 1.545816 2.887564 -8.778670 308 1 0 1.545816 1.112436 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 4.0 long axis 3.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745602 -2.000001 -2.140381 2 6 0 -2.968737 -2.000001 -2.835913 3 6 0 -2.963957 -2.000001 -4.238706 4 6 0 -1.752202 -2.000001 -4.941665 5 6 0 -0.536802 -2.000001 -4.252764 6 6 0 -0.532697 -2.000001 -2.840662 7 6 0 0.697275 -2.000001 -2.120620 8 1 0 -7.613052 -2.000001 -2.457635 9 6 0 -7.653537 -2.000001 -1.375914 10 6 0 -7.661911 -2.000001 1.382692 11 6 0 -8.896016 -2.000001 -0.713356 12 6 0 -6.430333 -2.000001 -0.708299 13 6 0 -6.434503 -2.000001 0.722555 14 6 0 -8.900340 -2.000001 0.712430 15 1 0 -7.628642 -2.000001 2.464721 16 6 0 -10.159117 -2.000001 -1.446231 17 6 0 -12.607984 -2.000001 -2.865938 18 6 0 -10.190690 -2.000001 -2.863997 19 6 0 -11.385072 -2.000001 -0.739702 20 6 0 -12.591518 -2.000001 -1.484508 21 6 0 -11.373404 -2.000001 -3.576081 22 1 0 -9.262043 -2.000001 -3.415872 23 1 0 -13.538172 -2.000001 -0.964070 24 6 0 -11.389635 -2.000001 0.722172 25 6 0 -11.397155 -2.000001 3.558416 26 6 0 -12.600960 -2.000001 1.458963 27 6 0 -10.168371 -2.000001 1.436867 28 6 0 -10.209626 -2.000001 2.854438 29 6 0 -12.626857 -2.000001 2.840232 30 1 0 -13.544021 -2.000001 0.932137 31 1 0 -9.284435 -2.000001 3.412182 32 6 0 -5.217138 -2.000001 -1.449183 33 6 0 -4.194358 -2.000001 -2.107839 34 6 0 -5.224157 -2.000001 1.467957 35 6 0 -4.197274 -2.000001 2.120620 36 6 0 -2.967302 -2.000001 2.840662 37 6 0 -0.536042 -2.000001 4.238706 38 6 0 -2.963197 -2.000001 4.252764 39 6 0 -1.754397 -2.000001 2.140381 40 6 0 -0.531261 -2.000001 2.835913 41 6 0 -1.747797 -2.000001 4.941665 42 1 0 -3.910226 -2.000001 4.777153 43 1 0 -1.757841 -2.000001 1.058210 44 1 0 0.393670 -2.000001 4.796620 45 1 0 -1.742158 -2.000001 -1.058210 46 1 0 -3.893669 -2.000001 -4.796620 47 1 0 0.410227 -2.000001 -4.777153 48 6 0 1.724158 -2.000001 -1.467957 49 6 0 0.694359 -2.000001 2.107839 50 6 0 1.717139 -2.000001 1.449183 51 6 0 2.934504 -2.000001 -0.722555 52 6 0 5.396017 -2.000001 0.713356 53 6 0 2.930334 -2.000001 0.708299 54 6 0 4.161912 -2.000001 -1.382692 55 6 0 5.400341 -2.000001 -0.712430 56 6 0 4.153538 -2.000001 1.375914 57 1 0 4.128643 -2.000001 -2.464721 58 1 0 4.113054 -2.000001 2.457635 59 6 0 6.668372 -2.000001 -1.436867 60 6 0 9.126858 -2.000001 -2.840232 61 6 0 7.889636 -2.000001 -0.722172 62 6 0 6.709628 -2.000001 -2.854438 63 6 0 7.897156 -2.000001 -3.558416 64 6 0 9.100961 -2.000001 -1.458963 65 1 0 5.784436 -2.000001 -3.412182 66 1 0 10.044022 -2.000001 -0.932137 67 6 0 6.659118 -2.000001 1.446231 68 6 0 9.107985 -2.000001 2.865938 69 6 0 6.690691 -2.000001 2.863997 70 6 0 7.885073 -2.000001 0.739702 71 6 0 9.091519 -2.000001 1.484508 72 6 0 7.873405 -2.000001 3.576081 73 1 0 5.762044 -2.000001 3.415872 74 1 0 10.038173 -2.000001 0.964070 75 8 0 10.249701 -2.000001 -3.608075 76 8 0 8.012476 -2.000001 -4.914495 77 6 0 6.822628 -2.000001 -5.699815 78 1 0 6.219598 -1.111189 -5.463404 79 1 0 6.219598 -2.888813 -5.463404 80 6 0 7.240966 -2.000001 -7.160036 81 1 0 7.839349 -2.887288 -7.388716 82 1 0 7.839349 -1.112714 -7.388716 83 1 0 6.355935 -2.000001 -7.805564 84 6 0 11.519753 -2.000001 -2.960950 85 1 0 11.611216 -2.888861 -2.319635 86 1 0 11.611216 -1.111141 -2.319635 87 6 0 12.584223 -2.000001 -4.044410 88 1 0 13.581950 -2.000001 -3.592147 89 1 0 12.488537 -1.112744 -4.677817 90 1 0 12.488537 -2.887258 -4.677817 91 8 0 7.980151 -2.000001 4.932243 92 8 0 10.225809 -2.000001 3.641150 93 6 0 6.784623 -2.000001 5.710256 94 1 0 6.183388 -2.888785 5.469795 95 1 0 6.183388 -1.111217 5.469795 96 6 0 11.500682 -2.000001 3.003822 97 1 0 11.597363 -1.111096 2.363316 98 1 0 11.597363 -2.888906 2.363316 99 6 0 12.556503 -2.000001 4.095801 100 1 0 13.557851 -2.000001 3.651607 101 1 0 12.455580 -2.887237 4.728395 102 1 0 12.455580 -1.112765 4.728395 103 6 0 7.193185 -2.000001 7.173110 104 1 0 7.789888 -2.887363 7.405960 105 1 0 6.303522 -2.000001 7.812119 106 1 0 7.789888 -1.112639 7.405960 107 8 0 -11.480149 -2.000001 -4.932243 108 8 0 -13.725808 -2.000001 -3.641150 109 8 0 -11.512475 -2.000001 4.914495 110 8 0 -13.749700 -2.000001 3.608074 111 6 0 -15.019752 -2.000001 2.960950 112 1 0 -15.111215 -2.888861 2.319635 113 1 0 -15.111215 -1.111141 2.319635 114 6 0 -10.322627 -2.000001 5.699815 115 1 0 -9.719597 -2.888813 5.463404 116 1 0 -9.719597 -1.111189 5.463404 117 6 0 -16.084222 -2.000001 4.044410 118 1 0 -15.988536 -2.887258 4.677817 119 1 0 -17.081949 -2.000001 3.592147 120 1 0 -15.988536 -1.112744 4.677817 121 6 0 -10.740965 -2.000001 7.160036 122 1 0 -9.855934 -2.000001 7.805564 123 1 0 -11.339347 -2.887288 7.388716 124 1 0 -11.339347 -1.112714 7.388716 125 6 0 -15.000681 -2.000001 -3.003822 126 1 0 -15.097362 -1.111096 -2.363316 127 1 0 -15.097362 -2.888906 -2.363316 128 6 0 -16.056502 -2.000001 -4.095801 129 1 0 -15.955579 -1.112765 -4.728395 130 1 0 -17.057850 -2.000001 -3.651607 131 1 0 -15.955579 -2.887237 -4.728395 132 6 0 -10.284622 -2.000001 -5.710256 133 1 0 -9.683387 -2.888785 -5.469795 134 1 0 -9.683387 -1.111217 -5.469795 135 6 0 -10.693184 -2.000001 -7.173110 136 1 0 -9.803521 -2.000001 -7.812119 137 1 0 -11.289887 -1.112639 -7.405960 138 1 0 -11.289887 -2.887363 -7.405960 139 8 0 -1.867387 -2.000001 -6.301507 140 8 0 -1.632611 -2.000001 6.301507 141 6 0 -2.819672 -2.000001 7.093780 142 1 0 -3.423593 -2.888743 6.860877 143 1 0 -3.423593 -1.111259 6.860877 144 6 0 -2.394743 -2.000001 8.551979 145 1 0 -1.795815 -2.887565 8.778670 146 1 0 -3.276781 -2.000001 9.201459 147 1 0 -1.795815 -1.112437 8.778670 148 6 0 -0.680327 -2.000001 -7.093780 149 1 0 -0.076406 -1.111259 -6.860877 150 1 0 -0.076406 -2.888743 -6.860877 151 6 0 -1.105256 -2.000001 -8.551979 152 1 0 -0.223217 -2.000001 -9.201459 153 1 0 -1.704184 -1.112437 -8.778670 154 1 0 -1.704184 -2.887565 -8.778670 155 6 0 1.754397 2.000001 -2.140381 156 6 0 0.531261 2.000001 -2.835913 157 6 0 0.536042 2.000001 -4.238706 158 6 0 1.747797 2.000001 -4.941665 159 6 0 2.963197 2.000001 -4.252764 160 6 0 2.967302 2.000001 -2.840662 161 6 0 4.197274 2.000001 -2.120620 162 1 0 -4.113054 2.000001 -2.457635 163 6 0 -4.153538 2.000001 -1.375914 164 6 0 -4.161912 2.000001 1.382692 165 6 0 -5.396017 2.000001 -0.713356 166 6 0 -2.930334 2.000001 -0.708299 167 6 0 -2.934504 2.000001 0.722555 168 6 0 -5.400341 2.000001 0.712430 169 1 0 -4.128643 2.000001 2.464721 170 6 0 -6.659118 2.000001 -1.446231 171 6 0 -9.107985 2.000001 -2.865938 172 6 0 -6.690691 2.000001 -2.863997 173 6 0 -7.885073 2.000001 -0.739702 174 6 0 -9.091519 2.000001 -1.484508 175 6 0 -7.873405 2.000001 -3.576081 176 1 0 -5.762044 2.000001 -3.415872 177 1 0 -10.038173 2.000001 -0.964070 178 6 0 -7.889636 2.000001 0.722172 179 6 0 -7.897156 2.000001 3.558416 180 6 0 -9.100961 2.000001 1.458963 181 6 0 -6.668372 2.000001 1.436867 182 6 0 -6.709628 2.000001 2.854438 183 6 0 -9.126858 2.000001 2.840232 184 1 0 -10.044022 2.000001 0.932137 185 1 0 -5.784436 2.000001 3.412182 186 6 0 -1.717139 2.000001 -1.449183 187 6 0 -0.694359 2.000001 -2.107839 188 6 0 -1.724158 2.000001 1.467957 189 6 0 -0.697275 2.000001 2.120620 190 6 0 0.532697 2.000001 2.840662 191 6 0 2.963957 2.000001 4.238706 192 6 0 0.536802 2.000001 4.252764 193 6 0 1.745602 2.000001 2.140381 194 6 0 2.968737 2.000001 2.835913 195 6 0 1.752202 2.000001 4.941665 196 1 0 -0.410227 2.000001 4.777153 197 1 0 1.742158 2.000001 1.058210 198 1 0 3.893669 2.000001 4.796620 199 1 0 1.757841 2.000001 -1.058210 200 1 0 -0.393670 2.000001 -4.796620 201 1 0 3.910226 2.000001 -4.777153 202 6 0 5.224157 2.000001 -1.467957 203 6 0 4.194358 2.000001 2.107839 204 6 0 5.217138 2.000001 1.449183 205 6 0 6.434503 2.000001 -0.722555 206 6 0 8.896016 2.000001 0.713356 207 6 0 6.430333 2.000001 0.708299 208 6 0 7.661911 2.000001 -1.382692 209 6 0 8.900340 2.000001 -0.712430 210 6 0 7.653537 2.000001 1.375914 211 1 0 7.628642 2.000001 -2.464721 212 1 0 7.613052 2.000001 2.457635 213 6 0 10.168371 2.000001 -1.436867 214 6 0 12.626857 2.000001 -2.840232 215 6 0 11.389635 2.000001 -0.722172 216 6 0 10.209626 2.000001 -2.854438 217 6 0 11.397155 2.000001 -3.558416 218 6 0 12.600960 2.000001 -1.458963 219 1 0 9.284435 2.000001 -3.412182 220 1 0 13.544021 2.000001 -0.932137 221 6 0 10.159117 2.000001 1.446231 222 6 0 12.607984 2.000001 2.865938 223 6 0 10.190690 2.000001 2.863997 224 6 0 11.385072 2.000001 0.739702 225 6 0 12.591518 2.000001 1.484508 226 6 0 11.373404 2.000001 3.576081 227 1 0 9.262043 2.000001 3.415872 228 1 0 13.538172 2.000001 0.964070 229 8 0 13.749700 2.000001 -3.608074 230 8 0 11.512475 2.000001 -4.914495 231 6 0 10.322627 2.000001 -5.699815 232 1 0 9.719597 2.888813 -5.463404 233 1 0 9.719597 1.111189 -5.463404 234 6 0 10.740965 2.000001 -7.160036 235 1 0 11.339347 1.112714 -7.388716 236 1 0 11.339347 2.887288 -7.388716 237 1 0 9.855934 2.000001 -7.805564 238 6 0 15.019752 2.000001 -2.960950 239 1 0 15.111215 1.111141 -2.319635 240 1 0 15.111215 2.888861 -2.319635 241 6 0 16.084222 2.000001 -4.044410 242 1 0 17.081949 2.000001 -3.592147 243 1 0 15.988536 2.887258 -4.677817 244 1 0 15.988536 1.112744 -4.677817 245 8 0 11.480149 2.000001 4.932243 246 8 0 13.725808 2.000001 3.641150 247 6 0 10.284622 2.000001 5.710256 248 1 0 9.683387 1.111217 5.469795 249 1 0 9.683387 2.888785 5.469795 250 6 0 15.000681 2.000001 3.003822 251 1 0 15.097362 2.888906 2.363316 252 1 0 15.097362 1.111096 2.363316 253 6 0 16.056502 2.000001 4.095801 254 1 0 17.057850 2.000001 3.651607 255 1 0 15.955579 1.112765 4.728395 256 1 0 15.955579 2.887237 4.728395 257 6 0 10.693184 2.000001 7.173110 258 1 0 11.289887 1.112639 7.405960 259 1 0 9.803521 2.000001 7.812119 260 1 0 11.289887 2.887363 7.405960 261 8 0 -7.980151 2.000001 -4.932243 262 8 0 -10.225809 2.000001 -3.641150 263 8 0 -8.012476 2.000001 4.914495 264 8 0 -10.249701 2.000001 3.608075 265 6 0 -11.519753 2.000001 2.960950 266 1 0 -11.611216 1.111141 2.319635 267 1 0 -11.611216 2.888861 2.319635 268 6 0 -6.822628 2.000001 5.699815 269 1 0 -6.219598 1.111189 5.463404 270 1 0 -6.219598 2.888813 5.463404 271 6 0 -12.584223 2.000001 4.044410 272 1 0 -12.488537 1.112744 4.677817 273 1 0 -13.581950 2.000001 3.592147 274 1 0 -12.488537 2.887258 4.677817 275 6 0 -7.240966 2.000001 7.160036 276 1 0 -6.355935 2.000001 7.805564 277 1 0 -7.839349 1.112714 7.388716 278 1 0 -7.839349 2.887288 7.388716 279 6 0 -11.500682 2.000001 -3.003822 280 1 0 -11.597363 2.888906 -2.363316 281 1 0 -11.597363 1.111096 -2.363316 282 6 0 -12.556503 2.000001 -4.095801 283 1 0 -12.455580 2.887237 -4.728395 284 1 0 -13.557851 2.000001 -3.651607 285 1 0 -12.455580 1.112765 -4.728395 286 6 0 -6.784623 2.000001 -5.710256 287 1 0 -6.183388 1.111217 -5.469795 288 1 0 -6.183388 2.888785 -5.469795 289 6 0 -7.193185 2.000001 -7.173110 290 1 0 -6.303522 2.000001 -7.812119 291 1 0 -7.789888 2.887363 -7.405960 292 1 0 -7.789888 1.112639 -7.405960 293 8 0 1.632611 2.000001 -6.301507 294 8 0 1.867387 2.000001 6.301507 295 6 0 0.680327 2.000001 7.093780 296 1 0 0.076406 1.111259 6.860877 297 1 0 0.076406 2.888743 6.860877 298 6 0 1.105256 2.000001 8.551979 299 1 0 1.704184 1.112437 8.778670 300 1 0 0.223217 2.000001 9.201459 301 1 0 1.704184 2.887565 8.778670 302 6 0 2.819672 2.000001 -7.093780 303 1 0 3.423593 2.888743 -6.860877 304 1 0 3.423593 1.111259 -6.860877 305 6 0 2.394743 2.000001 -8.551979 306 1 0 3.276781 2.000001 -9.201459 307 1 0 1.795815 2.887565 -8.778670 308 1 0 1.795815 1.112437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 4.0 long axis 4.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995602 -2.000000 -2.140381 2 6 0 -3.218738 -2.000000 -2.835913 3 6 0 -3.213958 -2.000000 -4.238706 4 6 0 -2.002203 -2.000000 -4.941665 5 6 0 -0.786802 -2.000000 -4.252764 6 6 0 -0.782698 -2.000000 -2.840662 7 6 0 0.447274 -2.000000 -2.120620 8 1 0 -7.863053 -2.000000 -2.457635 9 6 0 -7.903538 -2.000000 -1.375914 10 6 0 -7.911911 -2.000000 1.382692 11 6 0 -9.146017 -2.000000 -0.713356 12 6 0 -6.680334 -2.000000 -0.708299 13 6 0 -6.684504 -2.000000 0.722555 14 6 0 -9.150341 -2.000000 0.712430 15 1 0 -7.878643 -2.000000 2.464721 16 6 0 -10.409117 -2.000000 -1.446231 17 6 0 -12.857985 -2.000000 -2.865938 18 6 0 -10.440691 -2.000000 -2.863997 19 6 0 -11.635073 -2.000000 -0.739702 20 6 0 -12.841519 -2.000000 -1.484508 21 6 0 -11.623405 -2.000000 -3.576081 22 1 0 -9.512044 -2.000000 -3.415872 23 1 0 -13.788172 -2.000000 -0.964070 24 6 0 -11.639635 -2.000000 0.722172 25 6 0 -11.647156 -2.000000 3.558416 26 6 0 -12.850960 -2.000000 1.458963 27 6 0 -10.418372 -2.000000 1.436867 28 6 0 -10.459627 -2.000000 2.854438 29 6 0 -12.876858 -2.000000 2.840232 30 1 0 -13.794021 -2.000000 0.932137 31 1 0 -9.534435 -2.000000 3.412182 32 6 0 -5.467139 -2.000000 -1.449183 33 6 0 -4.444359 -2.000000 -2.107839 34 6 0 -5.474158 -2.000000 1.467957 35 6 0 -4.447274 -2.000000 2.120620 36 6 0 -3.217303 -2.000000 2.840662 37 6 0 -0.786043 -2.000000 4.238706 38 6 0 -3.213198 -2.000000 4.252764 39 6 0 -2.004398 -2.000000 2.140381 40 6 0 -0.781262 -2.000000 2.835913 41 6 0 -1.997798 -2.000000 4.941665 42 1 0 -4.160227 -2.000000 4.777153 43 1 0 -2.007842 -2.000000 1.058210 44 1 0 0.143669 -2.000000 4.796620 45 1 0 -1.992159 -2.000000 -1.058210 46 1 0 -4.143669 -2.000000 -4.796620 47 1 0 0.160226 -2.000000 -4.777153 48 6 0 1.474157 -2.000000 -1.467957 49 6 0 0.444359 -2.000000 2.107839 50 6 0 1.467138 -2.000000 1.449183 51 6 0 2.684504 -2.000000 -0.722555 52 6 0 5.146016 -2.000000 0.713356 53 6 0 2.680334 -2.000000 0.708299 54 6 0 3.911911 -2.000000 -1.382692 55 6 0 5.150341 -2.000000 -0.712430 56 6 0 3.903538 -2.000000 1.375914 57 1 0 3.878643 -2.000000 -2.464721 58 1 0 3.863053 -2.000000 2.457635 59 6 0 6.418371 -2.000000 -1.436867 60 6 0 8.876858 -2.000000 -2.840232 61 6 0 7.639635 -2.000000 -0.722172 62 6 0 6.459627 -2.000000 -2.854438 63 6 0 7.647156 -2.000000 -3.558416 64 6 0 8.850960 -2.000000 -1.458963 65 1 0 5.534435 -2.000000 -3.412182 66 1 0 9.794021 -2.000000 -0.932137 67 6 0 6.409117 -2.000000 1.446231 68 6 0 8.857984 -2.000000 2.865938 69 6 0 6.440691 -2.000000 2.863997 70 6 0 7.635072 -2.000000 0.739702 71 6 0 8.841518 -2.000000 1.484508 72 6 0 7.623405 -2.000000 3.576081 73 1 0 5.512043 -2.000000 3.415872 74 1 0 9.788172 -2.000000 0.964070 75 8 0 9.999700 -2.000000 -3.608075 76 8 0 7.762476 -2.000000 -4.914495 77 6 0 6.572627 -2.000000 -5.699815 78 1 0 5.969597 -1.111188 -5.463404 79 1 0 5.969597 -2.888812 -5.463404 80 6 0 6.990965 -2.000000 -7.160036 81 1 0 7.589348 -2.887287 -7.388716 82 1 0 7.589348 -1.112713 -7.388716 83 1 0 6.105935 -2.000000 -7.805564 84 6 0 11.269753 -2.000000 -2.960950 85 1 0 11.361215 -2.888860 -2.319635 86 1 0 11.361215 -1.111140 -2.319635 87 6 0 12.334222 -2.000000 -4.044410 88 1 0 13.331949 -2.000000 -3.592147 89 1 0 12.238536 -1.112743 -4.677817 90 1 0 12.238536 -2.887257 -4.677817 91 8 0 7.730150 -2.000000 4.932243 92 8 0 9.975808 -2.000000 3.641150 93 6 0 6.534623 -2.000000 5.710256 94 1 0 5.933387 -2.888784 5.469795 95 1 0 5.933387 -1.111216 5.469795 96 6 0 11.250681 -2.000000 3.003822 97 1 0 11.347362 -1.111095 2.363316 98 1 0 11.347362 -2.888905 2.363316 99 6 0 12.306502 -2.000000 4.095801 100 1 0 13.307850 -2.000000 3.651607 101 1 0 12.205579 -2.887236 4.728395 102 1 0 12.205579 -1.112764 4.728395 103 6 0 6.943184 -2.000000 7.173110 104 1 0 7.539887 -2.887362 7.405960 105 1 0 6.053521 -2.000000 7.812119 106 1 0 7.539887 -1.112638 7.405960 107 8 0 -11.730150 -2.000000 -4.932243 108 8 0 -13.975808 -2.000000 -3.641150 109 8 0 -11.762476 -2.000000 4.914495 110 8 0 -13.999701 -2.000000 3.608074 111 6 0 -15.269753 -2.000000 2.960950 112 1 0 -15.361216 -2.888860 2.319635 113 1 0 -15.361216 -1.111140 2.319635 114 6 0 -10.572628 -2.000000 5.699815 115 1 0 -9.969598 -2.888812 5.463404 116 1 0 -9.969598 -1.111188 5.463404 117 6 0 -16.334223 -2.000000 4.044410 118 1 0 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17.307851 2.000000 3.651607 255 1 0 16.205580 1.112764 4.728395 256 1 0 16.205580 2.887236 4.728395 257 6 0 10.943184 2.000000 7.173110 258 1 0 11.539888 1.112638 7.405960 259 1 0 10.053521 2.000000 7.812119 260 1 0 11.539888 2.887362 7.405960 261 8 0 -7.730150 2.000000 -4.932243 262 8 0 -9.975808 2.000000 -3.641150 263 8 0 -7.762476 2.000000 4.914495 264 8 0 -9.999700 2.000000 3.608075 265 6 0 -11.269753 2.000000 2.960950 266 1 0 -11.361215 1.111140 2.319635 267 1 0 -11.361215 2.888860 2.319635 268 6 0 -6.572627 2.000000 5.699815 269 1 0 -5.969597 1.111188 5.463404 270 1 0 -5.969597 2.888812 5.463404 271 6 0 -12.334222 2.000000 4.044410 272 1 0 -12.238536 1.112743 4.677817 273 1 0 -13.331949 2.000000 3.592147 274 1 0 -12.238536 2.887257 4.677817 275 6 0 -6.990965 2.000000 7.160036 276 1 0 -6.105935 2.000000 7.805564 277 1 0 -7.589348 1.112713 7.388716 278 1 0 -7.589348 2.887287 7.388716 279 6 0 -11.250681 2.000000 -3.003822 280 1 0 -11.347362 2.888905 -2.363316 281 1 0 -11.347362 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--------------------------------------------------------------------- TpmP2Tp dimer 4.0 long axis 4.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245604 -1.999998 -2.140381 2 6 0 -3.468740 -1.999998 -2.835913 3 6 0 -3.463959 -1.999998 -4.238706 4 6 0 -2.252204 -1.999998 -4.941665 5 6 0 -1.036804 -1.999998 -4.252764 6 6 0 -1.032699 -1.999998 -2.840662 7 6 0 0.197273 -1.999998 -2.120620 8 1 0 -8.113055 -1.999998 -2.457635 9 6 0 -8.153539 -1.999998 -1.375914 10 6 0 -8.161913 -1.999998 1.382692 11 6 0 -9.396018 -1.999998 -0.713356 12 6 0 -6.930335 -1.999998 -0.708299 13 6 0 -6.934505 -1.999998 0.722555 14 6 0 -9.400342 -1.999998 0.712430 15 1 0 -8.128644 -1.999998 2.464721 16 6 0 -10.659119 -1.999998 -1.446231 17 6 0 -13.107986 -1.999998 -2.865938 18 6 0 -10.690692 -1.999998 -2.863997 19 6 0 -11.885074 -1.999998 -0.739702 20 6 0 -13.091520 -1.999998 -1.484508 21 6 0 -11.873406 -1.999998 -3.576081 22 1 0 -9.762045 -1.999998 -3.415872 23 1 0 -14.038174 -1.999998 -0.964070 24 6 0 -11.889637 -1.999998 0.722172 25 6 0 -11.897157 -1.999998 3.558416 26 6 0 -13.100962 -1.999998 1.458963 27 6 0 -10.668373 -1.999998 1.436867 28 6 0 -10.709629 -1.999998 2.854438 29 6 0 -13.126859 -1.999998 2.840232 30 1 0 -14.044023 -1.999998 0.932137 31 1 0 -9.784437 -1.999998 3.412182 32 6 0 -5.717140 -1.999998 -1.449183 33 6 0 -4.694360 -1.999998 -2.107839 34 6 0 -5.724159 -1.999998 1.467957 35 6 0 -4.697276 -1.999998 2.120620 36 6 0 -3.467304 -1.999998 2.840662 37 6 0 -1.036044 -1.999998 4.238706 38 6 0 -3.463199 -1.999998 4.252764 39 6 0 -2.254399 -1.999998 2.140381 40 6 0 -1.031264 -1.999998 2.835913 41 6 0 -2.247799 -1.999998 4.941665 42 1 0 -4.410228 -1.999998 4.777153 43 1 0 -2.257843 -1.999998 1.058210 44 1 0 -0.106332 -1.999998 4.796620 45 1 0 -2.242160 -1.999998 -1.058210 46 1 0 -4.393671 -1.999998 -4.796620 47 1 0 -0.089775 -1.999998 -4.777153 48 6 0 1.224156 -1.999998 -1.467957 49 6 0 0.194357 -1.999998 2.107839 50 6 0 1.217137 -1.999998 1.449183 51 6 0 2.434502 -1.999998 -0.722555 52 6 0 4.896015 -1.999998 0.713356 53 6 0 2.430332 -1.999998 0.708299 54 6 0 3.661909 -1.999998 -1.382692 55 6 0 4.900339 -1.999998 -0.712430 56 6 0 3.653536 -1.999998 1.375914 57 1 0 3.628641 -1.999998 -2.464721 58 1 0 3.613051 -1.999998 2.457635 59 6 0 6.168370 -1.999998 -1.436867 60 6 0 8.626856 -1.999998 -2.840232 61 6 0 7.389633 -1.999998 -0.722172 62 6 0 6.209625 -1.999998 -2.854438 63 6 0 7.397154 -1.999998 -3.558416 64 6 0 8.600959 -1.999998 -1.458963 65 1 0 5.284434 -1.999998 -3.412182 66 1 0 9.544020 -1.999998 -0.932137 67 6 0 6.159115 -1.999998 1.446231 68 6 0 8.607983 -1.999998 2.865938 69 6 0 6.190689 -1.999998 2.863997 70 6 0 7.385071 -1.999998 0.739702 71 6 0 8.591517 -1.999998 1.484508 72 6 0 7.373403 -1.999998 3.576081 73 1 0 5.262042 -1.999998 3.415872 74 1 0 9.538171 -1.999998 0.964070 75 8 0 9.749699 -1.999998 -3.608075 76 8 0 7.512474 -1.999998 -4.914495 77 6 0 6.322626 -1.999998 -5.699815 78 1 0 5.719596 -1.111186 -5.463404 79 1 0 5.719596 -2.888810 -5.463404 80 6 0 6.740964 -1.999998 -7.160036 81 1 0 7.339346 -2.887285 -7.388716 82 1 0 7.339346 -1.112711 -7.388716 83 1 0 5.855933 -1.999998 -7.805564 84 6 0 11.019751 -1.999998 -2.960950 85 1 0 11.111214 -2.888858 -2.319635 86 1 0 11.111214 -1.111138 -2.319635 87 6 0 12.084221 -1.999998 -4.044410 88 1 0 13.081948 -1.999998 -3.592147 89 1 0 11.988535 -1.112741 -4.677817 90 1 0 11.988535 -2.887255 -4.677817 91 8 0 7.480148 -1.999998 4.932243 92 8 0 9.725807 -1.999998 3.641150 93 6 0 6.284621 -1.999998 5.710256 94 1 0 5.683386 -2.888782 5.469795 95 1 0 5.683386 -1.111214 5.469795 96 6 0 11.000680 -1.999998 3.003822 97 1 0 11.097361 -1.111093 2.363316 98 1 0 11.097361 -2.888903 2.363316 99 6 0 12.056501 -1.999998 4.095801 100 1 0 13.057849 -1.999998 3.651607 101 1 0 11.955578 -2.887234 4.728395 102 1 0 11.955578 -1.112762 4.728395 103 6 0 6.693182 -1.999998 7.173110 104 1 0 7.289886 -2.887360 7.405960 105 1 0 5.803519 -1.999998 7.812119 106 1 0 7.289886 -1.112636 7.405960 107 8 0 -11.980152 -1.999998 -4.932243 108 8 0 -14.225810 -1.999998 -3.641150 109 8 0 -12.012477 -1.999998 4.914495 110 8 0 -14.249702 -1.999998 3.608074 111 6 0 -15.519754 -1.999998 2.960950 112 1 0 -15.611217 -2.888858 2.319635 113 1 0 -15.611217 -1.111138 2.319635 114 6 0 -10.822629 -1.999998 5.699815 115 1 0 -10.219599 -2.888810 5.463404 116 1 0 -10.219599 -1.111186 5.463404 117 6 0 -16.584224 -1.999998 4.044410 118 1 0 -16.488538 -2.887255 4.677817 119 1 0 -17.581951 -1.999998 3.592147 120 1 0 -16.488538 -1.112741 4.677817 121 6 0 -11.240967 -1.999998 7.160036 122 1 0 -10.355937 -1.999998 7.805564 123 1 0 -11.839350 -2.887285 7.388716 124 1 0 -11.839350 -1.112711 7.388716 125 6 0 -15.500683 -1.999998 -3.003822 126 1 0 -15.597364 -1.111093 -2.363316 127 1 0 -15.597364 -2.888903 -2.363316 128 6 0 -16.556504 -1.999998 -4.095801 129 1 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1.112636 -7.405960 293 8 0 2.132614 1.999998 -6.301507 294 8 0 2.367390 1.999998 6.301507 295 6 0 1.180329 1.999998 7.093780 296 1 0 0.576408 1.111256 6.860877 297 1 0 0.576408 2.888740 6.860877 298 6 0 1.605258 1.999998 8.551979 299 1 0 2.204186 1.112434 8.778670 300 1 0 0.723220 1.999998 9.201459 301 1 0 2.204186 2.887562 8.778670 302 6 0 3.319674 1.999998 -7.093780 303 1 0 3.923595 2.888740 -6.860877 304 1 0 3.923595 1.111256 -6.860877 305 6 0 2.894745 1.999998 -8.551979 306 1 0 3.776784 1.999998 -9.201459 307 1 0 2.295817 2.887562 -8.778670 308 1 0 2.295817 1.112434 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 4.0 long axis 5.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495603 -1.999999 -2.140381 2 6 0 -3.718739 -1.999999 -2.835913 3 6 0 -3.713958 -1.999999 -4.238706 4 6 0 -2.502203 -1.999999 -4.941665 5 6 0 -1.286803 -1.999999 -4.252764 6 6 0 -1.282698 -1.999999 -2.840662 7 6 0 -0.052726 -1.999999 -2.120620 8 1 0 -8.363054 -1.999999 -2.457635 9 6 0 -8.403538 -1.999999 -1.375914 10 6 0 -8.411912 -1.999999 1.382692 11 6 0 -9.646017 -1.999999 -0.713356 12 6 0 -7.180334 -1.999999 -0.708299 13 6 0 -7.184504 -1.999999 0.722555 14 6 0 -9.650341 -1.999999 0.712430 15 1 0 -8.378643 -1.999999 2.464721 16 6 0 -10.909118 -1.999999 -1.446231 17 6 0 -13.357985 -1.999999 -2.865938 18 6 0 -10.940691 -1.999999 -2.863997 19 6 0 -12.135073 -1.999999 -0.739702 20 6 0 -13.341519 -1.999999 -1.484508 21 6 0 -12.123405 -1.999999 -3.576081 22 1 0 -10.012044 -1.999999 -3.415872 23 1 0 -14.288173 -1.999999 -0.964070 24 6 0 -12.139636 -1.999999 0.722172 25 6 0 -12.147156 -1.999999 3.558416 26 6 0 -13.350961 -1.999999 1.458963 27 6 0 -10.918372 -1.999999 1.436867 28 6 0 -10.959628 -1.999999 2.854438 29 6 0 -13.376858 -1.999999 2.840232 30 1 0 -14.294022 -1.999999 0.932137 31 1 0 -10.034436 -1.999999 3.412182 32 6 0 -5.967139 -1.999999 -1.449183 33 6 0 -4.944359 -1.999999 -2.107839 34 6 0 -5.974158 -1.999999 1.467957 35 6 0 -4.947275 -1.999999 2.120620 36 6 0 -3.717303 -1.999999 2.840662 37 6 0 -1.286043 -1.999999 4.238706 38 6 0 -3.713198 -1.999999 4.252764 39 6 0 -2.504398 -1.999999 2.140381 40 6 0 -1.281263 -1.999999 2.835913 41 6 0 -2.497798 -1.999999 4.941665 42 1 0 -4.660227 -1.999999 4.777153 43 1 0 -2.507842 -1.999999 1.058210 44 1 0 -0.356331 -1.999999 4.796620 45 1 0 -2.492159 -1.999999 -1.058210 46 1 0 -4.643670 -1.999999 -4.796620 47 1 0 -0.339774 -1.999999 -4.777153 48 6 0 0.974157 -1.999999 -1.467957 49 6 0 -0.055642 -1.999999 2.107839 50 6 0 0.967138 -1.999999 1.449183 51 6 0 2.184503 -1.999999 -0.722555 52 6 0 4.646016 -1.999999 0.713356 53 6 0 2.180333 -1.999999 0.708299 54 6 0 3.411911 -1.999999 -1.382692 55 6 0 4.650340 -1.999999 -0.712430 56 6 0 3.403537 -1.999999 1.375914 57 1 0 3.378642 -1.999999 -2.464721 58 1 0 3.363053 -1.999999 2.457635 59 6 0 5.918371 -1.999999 -1.436867 60 6 0 8.376857 -1.999999 -2.840232 61 6 0 7.139635 -1.999999 -0.722172 62 6 0 5.959626 -1.999999 -2.854438 63 6 0 7.147155 -1.999999 -3.558416 64 6 0 8.350960 -1.999999 -1.458963 65 1 0 5.034435 -1.999999 -3.412182 66 1 0 9.294021 -1.999999 -0.932137 67 6 0 5.909117 -1.999999 1.446231 68 6 0 8.357984 -1.999999 2.865938 69 6 0 5.940690 -1.999999 2.863997 70 6 0 7.135072 -1.999999 0.739702 71 6 0 8.341518 -1.999999 1.484508 72 6 0 7.123404 -1.999999 3.576081 73 1 0 5.012043 -1.999999 3.415872 74 1 0 9.288172 -1.999999 0.964070 75 8 0 9.499700 -1.999999 -3.608075 76 8 0 7.262475 -1.999999 -4.914495 77 6 0 6.072627 -1.999999 -5.699815 78 1 0 5.469597 -1.111187 -5.463404 79 1 0 5.469597 -2.888811 -5.463404 80 6 0 6.490965 -1.999999 -7.160036 81 1 0 7.089347 -2.887286 -7.388716 82 1 0 7.089347 -1.112712 -7.388716 83 1 0 5.605934 -1.999999 -7.805564 84 6 0 10.769752 -1.999999 -2.960950 85 1 0 10.861215 -2.888859 -2.319635 86 1 0 10.861215 -1.111139 -2.319635 87 6 0 11.834222 -1.999999 -4.044410 88 1 0 12.831949 -1.999999 -3.592147 89 1 0 11.738536 -1.112742 -4.677817 90 1 0 11.738536 -2.887256 -4.677817 91 8 0 7.230149 -1.999999 4.932243 92 8 0 9.475808 -1.999999 3.641150 93 6 0 6.034622 -1.999999 5.710256 94 1 0 5.433387 -2.888783 5.469795 95 1 0 5.433387 -1.111215 5.469795 96 6 0 10.750681 -1.999999 3.003822 97 1 0 10.847362 -1.111094 2.363316 98 1 0 10.847362 -2.888904 2.363316 99 6 0 11.806502 -1.999999 4.095801 100 1 0 12.807850 -1.999999 3.651607 101 1 0 11.705579 -2.887235 4.728395 102 1 0 11.705579 -1.112763 4.728395 103 6 0 6.443184 -1.999999 7.173110 104 1 0 7.039887 -2.887361 7.405960 105 1 0 5.553521 -1.999999 7.812119 106 1 0 7.039887 -1.112637 7.405960 107 8 0 -12.230151 -1.999999 -4.932243 108 8 0 -14.475809 -1.999999 -3.641150 109 8 0 -12.262476 -1.999999 4.914495 110 8 0 -14.499701 -1.999999 3.608074 111 6 0 -15.769753 -1.999999 2.960950 112 1 0 -15.861216 -2.888859 2.319635 113 1 0 -15.861216 -1.111139 2.319635 114 6 0 -11.072628 -1.999999 5.699815 115 1 0 -10.469598 -2.888811 5.463404 116 1 0 -10.469598 -1.111187 5.463404 117 6 0 -16.834223 -1.999999 4.044410 118 1 0 -16.738537 -2.887256 4.677817 119 1 0 -17.831950 -1.999999 3.592147 120 1 0 -16.738537 -1.112742 4.677817 121 6 0 -11.490966 -1.999999 7.160036 122 1 0 -10.605935 -1.999999 7.805564 123 1 0 -12.089349 -2.887286 7.388716 124 1 0 -12.089349 -1.112712 7.388716 125 6 0 -15.750682 -1.999999 -3.003822 126 1 0 -15.847363 -1.111094 -2.363316 127 1 0 -15.847363 -2.888904 -2.363316 128 6 0 -16.806503 -1.999999 -4.095801 129 1 0 -16.705580 -1.112763 -4.728395 130 1 0 -17.807851 -1.999999 -3.651607 131 1 0 -16.705580 -2.887235 -4.728395 132 6 0 -11.034623 -1.999999 -5.710256 133 1 0 -10.433388 -2.888783 -5.469795 134 1 0 -10.433388 -1.111215 -5.469795 135 6 0 -11.443185 -1.999999 -7.173110 136 1 0 -10.553522 -1.999999 -7.812119 137 1 0 -12.039888 -1.112637 -7.405960 138 1 0 -12.039888 -2.887361 -7.405960 139 8 0 -2.617389 -1.999999 -6.301507 140 8 0 -2.382613 -1.999999 6.301507 141 6 0 -3.569673 -1.999999 7.093780 142 1 0 -4.173594 -2.888741 6.860877 143 1 0 -4.173594 -1.111257 6.860877 144 6 0 -3.144744 -1.999999 8.551979 145 1 0 -2.545816 -2.887563 8.778670 146 1 0 -4.026783 -1.999999 9.201459 147 1 0 -2.545816 -1.112435 8.778670 148 6 0 -1.430328 -1.999999 -7.093780 149 1 0 -0.826407 -1.111257 -6.860877 150 1 0 -0.826407 -2.888741 -6.860877 151 6 0 -1.855257 -1.999999 -8.551979 152 1 0 -0.973219 -1.999999 -9.201459 153 1 0 -2.454185 -1.112435 -8.778670 154 1 0 -2.454185 -2.887563 -8.778670 155 6 0 2.504398 1.999999 -2.140381 156 6 0 1.281263 1.999999 -2.835913 157 6 0 1.286043 1.999999 -4.238706 158 6 0 2.497798 1.999999 -4.941665 159 6 0 3.713198 1.999999 -4.252764 160 6 0 3.717303 1.999999 -2.840662 161 6 0 4.947275 1.999999 -2.120620 162 1 0 -3.363053 1.999999 -2.457635 163 6 0 -3.403537 1.999999 -1.375914 164 6 0 -3.411911 1.999999 1.382692 165 6 0 -4.646016 1.999999 -0.713356 166 6 0 -2.180333 1.999999 -0.708299 167 6 0 -2.184503 1.999999 0.722555 168 6 0 -4.650340 1.999999 0.712430 169 1 0 -3.378642 1.999999 2.464721 170 6 0 -5.909117 1.999999 -1.446231 171 6 0 -8.357984 1.999999 -2.865938 172 6 0 -5.940690 1.999999 -2.863997 173 6 0 -7.135072 1.999999 -0.739702 174 6 0 -8.341518 1.999999 -1.484508 175 6 0 -7.123404 1.999999 -3.576081 176 1 0 -5.012043 1.999999 -3.415872 177 1 0 -9.288172 1.999999 -0.964070 178 6 0 -7.139635 1.999999 0.722172 179 6 0 -7.147155 1.999999 3.558416 180 6 0 -8.350960 1.999999 1.458963 181 6 0 -5.918371 1.999999 1.436867 182 6 0 -5.959626 1.999999 2.854438 183 6 0 -8.376857 1.999999 2.840232 184 1 0 -9.294021 1.999999 0.932137 185 1 0 -5.034435 1.999999 3.412182 186 6 0 -0.967138 1.999999 -1.449183 187 6 0 0.055642 1.999999 -2.107839 188 6 0 -0.974157 1.999999 1.467957 189 6 0 0.052726 1.999999 2.120620 190 6 0 1.282698 1.999999 2.840662 191 6 0 3.713958 1.999999 4.238706 192 6 0 1.286803 1.999999 4.252764 193 6 0 2.495603 1.999999 2.140381 194 6 0 3.718739 1.999999 2.835913 195 6 0 2.502203 1.999999 4.941665 196 1 0 0.339774 1.999999 4.777153 197 1 0 2.492159 1.999999 1.058210 198 1 0 4.643670 1.999999 4.796620 199 1 0 2.507842 1.999999 -1.058210 200 1 0 0.356331 1.999999 -4.796620 201 1 0 4.660227 1.999999 -4.777153 202 6 0 5.974158 1.999999 -1.467957 203 6 0 4.944359 1.999999 2.107839 204 6 0 5.967139 1.999999 1.449183 205 6 0 7.184504 1.999999 -0.722555 206 6 0 9.646017 1.999999 0.713356 207 6 0 7.180334 1.999999 0.708299 208 6 0 8.411912 1.999999 -1.382692 209 6 0 9.650341 1.999999 -0.712430 210 6 0 8.403538 1.999999 1.375914 211 1 0 8.378643 1.999999 -2.464721 212 1 0 8.363054 1.999999 2.457635 213 6 0 10.918372 1.999999 -1.436867 214 6 0 13.376858 1.999999 -2.840232 215 6 0 12.139636 1.999999 -0.722172 216 6 0 10.959628 1.999999 -2.854438 217 6 0 12.147156 1.999999 -3.558416 218 6 0 13.350961 1.999999 -1.458963 219 1 0 10.034436 1.999999 -3.412182 220 1 0 14.294022 1.999999 -0.932137 221 6 0 10.909118 1.999999 1.446231 222 6 0 13.357985 1.999999 2.865938 223 6 0 10.940691 1.999999 2.863997 224 6 0 12.135073 1.999999 0.739702 225 6 0 13.341519 1.999999 1.484508 226 6 0 12.123405 1.999999 3.576081 227 1 0 10.012044 1.999999 3.415872 228 1 0 14.288173 1.999999 0.964070 229 8 0 14.499701 1.999999 -3.608074 230 8 0 12.262476 1.999999 -4.914495 231 6 0 11.072628 1.999999 -5.699815 232 1 0 10.469598 2.888811 -5.463404 233 1 0 10.469598 1.111187 -5.463404 234 6 0 11.490966 1.999999 -7.160036 235 1 0 12.089349 1.112712 -7.388716 236 1 0 12.089349 2.887286 -7.388716 237 1 0 10.605935 1.999999 -7.805564 238 6 0 15.769753 1.999999 -2.960950 239 1 0 15.861216 1.111139 -2.319635 240 1 0 15.861216 2.888859 -2.319635 241 6 0 16.834223 1.999999 -4.044410 242 1 0 17.831950 1.999999 -3.592147 243 1 0 16.738537 2.887256 -4.677817 244 1 0 16.738537 1.112742 -4.677817 245 8 0 12.230151 1.999999 4.932243 246 8 0 14.475809 1.999999 3.641150 247 6 0 11.034623 1.999999 5.710256 248 1 0 10.433388 1.111215 5.469795 249 1 0 10.433388 2.888783 5.469795 250 6 0 15.750682 1.999999 3.003822 251 1 0 15.847363 2.888904 2.363316 252 1 0 15.847363 1.111094 2.363316 253 6 0 16.806503 1.999999 4.095801 254 1 0 17.807851 1.999999 3.651607 255 1 0 16.705580 1.112763 4.728395 256 1 0 16.705580 2.887235 4.728395 257 6 0 11.443185 1.999999 7.173110 258 1 0 12.039888 1.112637 7.405960 259 1 0 10.553522 1.999999 7.812119 260 1 0 12.039888 2.887361 7.405960 261 8 0 -7.230149 1.999999 -4.932243 262 8 0 -9.475808 1.999999 -3.641150 263 8 0 -7.262475 1.999999 4.914495 264 8 0 -9.499700 1.999999 3.608075 265 6 0 -10.769752 1.999999 2.960950 266 1 0 -10.861215 1.111139 2.319635 267 1 0 -10.861215 2.888859 2.319635 268 6 0 -6.072627 1.999999 5.699815 269 1 0 -5.469597 1.111187 5.463404 270 1 0 -5.469597 2.888811 5.463404 271 6 0 -11.834222 1.999999 4.044410 272 1 0 -11.738536 1.112742 4.677817 273 1 0 -12.831949 1.999999 3.592147 274 1 0 -11.738536 2.887256 4.677817 275 6 0 -6.490965 1.999999 7.160036 276 1 0 -5.605934 1.999999 7.805564 277 1 0 -7.089347 1.112712 7.388716 278 1 0 -7.089347 2.887286 7.388716 279 6 0 -10.750681 1.999999 -3.003822 280 1 0 -10.847362 2.888904 -2.363316 281 1 0 -10.847362 1.111094 -2.363316 282 6 0 -11.806502 1.999999 -4.095801 283 1 0 -11.705579 2.887235 -4.728395 284 1 0 -12.807850 1.999999 -3.651607 285 1 0 -11.705579 1.112763 -4.728395 286 6 0 -6.034622 1.999999 -5.710256 287 1 0 -5.433387 1.111215 -5.469795 288 1 0 -5.433387 2.888783 -5.469795 289 6 0 -6.443184 1.999999 -7.173110 290 1 0 -5.553521 1.999999 -7.812119 291 1 0 -7.039887 2.887361 -7.405960 292 1 0 -7.039887 1.112637 -7.405960 293 8 0 2.382613 1.999999 -6.301507 294 8 0 2.617389 1.999999 6.301507 295 6 0 1.430328 1.999999 7.093780 296 1 0 0.826407 1.111257 6.860877 297 1 0 0.826407 2.888741 6.860877 298 6 0 1.855257 1.999999 8.551979 299 1 0 2.454185 1.112435 8.778670 300 1 0 0.973219 1.999999 9.201459 301 1 0 2.454185 2.887563 8.778670 302 6 0 3.569673 1.999999 -7.093780 303 1 0 4.173594 2.888741 -6.860877 304 1 0 4.173594 1.111257 -6.860877 305 6 0 3.144744 1.999999 -8.551979 306 1 0 4.026783 1.999999 -9.201459 307 1 0 2.545816 2.887563 -8.778670 308 1 0 2.545816 1.112435 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 4.0 long axis 5.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745602 -2.000001 -2.140381 2 6 0 -3.968737 -2.000001 -2.835913 3 6 0 -3.963957 -2.000001 -4.238706 4 6 0 -2.752202 -2.000001 -4.941665 5 6 0 -1.536802 -2.000001 -4.252764 6 6 0 -1.532697 -2.000001 -2.840662 7 6 0 -0.302725 -2.000001 -2.120620 8 1 0 -8.613052 -2.000001 -2.457635 9 6 0 -8.653537 -2.000001 -1.375914 10 6 0 -8.661910 -2.000001 1.382692 11 6 0 -9.896016 -2.000001 -0.713356 12 6 0 -7.430333 -2.000001 -0.708299 13 6 0 -7.434503 -2.000001 0.722555 14 6 0 -9.900340 -2.000001 0.712430 15 1 0 -8.628642 -2.000001 2.464721 16 6 0 -11.159116 -2.000001 -1.446231 17 6 0 -13.607984 -2.000001 -2.865938 18 6 0 -11.190690 -2.000001 -2.863997 19 6 0 -12.385072 -2.000001 -0.739702 20 6 0 -13.591518 -2.000001 -1.484508 21 6 0 -12.373404 -2.000001 -3.576081 22 1 0 -10.262043 -2.000001 -3.415872 23 1 0 -14.538172 -2.000001 -0.964070 24 6 0 -12.389634 -2.000001 0.722172 25 6 0 -12.397155 -2.000001 3.558416 26 6 0 -13.600960 -2.000001 1.458963 27 6 0 -11.168371 -2.000001 1.436867 28 6 0 -11.209626 -2.000001 2.854438 29 6 0 -13.626857 -2.000001 2.840232 30 1 0 -14.544021 -2.000001 0.932137 31 1 0 -10.284435 -2.000001 3.412182 32 6 0 -6.217138 -2.000001 -1.449183 33 6 0 -5.194358 -2.000001 -2.107839 34 6 0 -6.224157 -2.000001 1.467957 35 6 0 -5.197274 -2.000001 2.120620 36 6 0 -3.967302 -2.000001 2.840662 37 6 0 -1.536042 -2.000001 4.238706 38 6 0 -3.963197 -2.000001 4.252764 39 6 0 -2.754397 -2.000001 2.140381 40 6 0 -1.531261 -2.000001 2.835913 41 6 0 -2.747797 -2.000001 4.941665 42 1 0 -4.910226 -2.000001 4.777153 43 1 0 -2.757841 -2.000001 1.058210 44 1 0 -0.606330 -2.000001 4.796620 45 1 0 -2.742158 -2.000001 -1.058210 46 1 0 -4.893669 -2.000001 -4.796620 47 1 0 -0.589773 -2.000001 -4.777153 48 6 0 0.724158 -2.000001 -1.467957 49 6 0 -0.305641 -2.000001 2.107839 50 6 0 0.717139 -2.000001 1.449183 51 6 0 1.934504 -2.000001 -0.722555 52 6 0 4.396017 -2.000001 0.713356 53 6 0 1.930334 -2.000001 0.708299 54 6 0 3.161912 -2.000001 -1.382692 55 6 0 4.400341 -2.000001 -0.712430 56 6 0 3.153538 -2.000001 1.375914 57 1 0 3.128643 -2.000001 -2.464721 58 1 0 3.113054 -2.000001 2.457635 59 6 0 5.668372 -2.000001 -1.436867 60 6 0 8.126858 -2.000001 -2.840232 61 6 0 6.889636 -2.000001 -0.722172 62 6 0 5.709628 -2.000001 -2.854438 63 6 0 6.897156 -2.000001 -3.558416 64 6 0 8.100961 -2.000001 -1.458963 65 1 0 4.784436 -2.000001 -3.412182 66 1 0 9.044022 -2.000001 -0.932137 67 6 0 5.659118 -2.000001 1.446231 68 6 0 8.107985 -2.000001 2.865938 69 6 0 5.690691 -2.000001 2.863997 70 6 0 6.885073 -2.000001 0.739702 71 6 0 8.091519 -2.000001 1.484508 72 6 0 6.873405 -2.000001 3.576081 73 1 0 4.762044 -2.000001 3.415872 74 1 0 9.038173 -2.000001 0.964070 75 8 0 9.249701 -2.000001 -3.608075 76 8 0 7.012476 -2.000001 -4.914495 77 6 0 5.822628 -2.000001 -5.699815 78 1 0 5.219598 -1.111189 -5.463404 79 1 0 5.219598 -2.888813 -5.463404 80 6 0 6.240966 -2.000001 -7.160036 81 1 0 6.839349 -2.887288 -7.388716 82 1 0 6.839349 -1.112714 -7.388716 83 1 0 5.355936 -2.000001 -7.805564 84 6 0 10.519753 -2.000001 -2.960950 85 1 0 10.611216 -2.888861 -2.319635 86 1 0 10.611216 -1.111141 -2.319635 87 6 0 11.584223 -2.000001 -4.044410 88 1 0 12.581950 -2.000001 -3.592147 89 1 0 11.488537 -1.112744 -4.677817 90 1 0 11.488537 -2.887258 -4.677817 91 8 0 6.980151 -2.000001 4.932243 92 8 0 9.225809 -2.000001 3.641150 93 6 0 5.784624 -2.000001 5.710256 94 1 0 5.183388 -2.888785 5.469795 95 1 0 5.183388 -1.111217 5.469795 96 6 0 10.500682 -2.000001 3.003822 97 1 0 10.597363 -1.111096 2.363316 98 1 0 10.597363 -2.888906 2.363316 99 6 0 11.556503 -2.000001 4.095801 100 1 0 12.557851 -2.000001 3.651607 101 1 0 11.455580 -2.887237 4.728395 102 1 0 11.455580 -1.112765 4.728395 103 6 0 6.193185 -2.000001 7.173110 104 1 0 6.789888 -2.887363 7.405960 105 1 0 5.303522 -2.000001 7.812119 106 1 0 6.789888 -1.112639 7.405960 107 8 0 -12.480149 -2.000001 -4.932243 108 8 0 -14.725807 -2.000001 -3.641150 109 8 0 -12.512475 -2.000001 4.914495 110 8 0 -14.749700 -2.000001 3.608074 111 6 0 -16.019752 -2.000001 2.960950 112 1 0 -16.111215 -2.888861 2.319635 113 1 0 -16.111215 -1.111141 2.319635 114 6 0 -11.322627 -2.000001 5.699815 115 1 0 -10.719597 -2.888813 5.463404 116 1 0 -10.719597 -1.111189 5.463404 117 6 0 -17.084222 -2.000001 4.044410 118 1 0 -16.988536 -2.887258 4.677817 119 1 0 -18.081949 -2.000001 3.592147 120 1 0 -16.988536 -1.112744 4.677817 121 6 0 -11.740965 -2.000001 7.160036 122 1 0 -10.855934 -2.000001 7.805564 123 1 0 -12.339347 -2.887288 7.388716 124 1 0 -12.339347 -1.112714 7.388716 125 6 0 -16.000681 -2.000001 -3.003822 126 1 0 -16.097362 -1.111096 -2.363316 127 1 0 -16.097362 -2.888906 -2.363316 128 6 0 -17.056502 -2.000001 -4.095801 129 1 0 -16.955579 -1.112765 -4.728395 130 1 0 -18.057850 -2.000001 -3.651607 131 1 0 -16.955579 -2.887237 -4.728395 132 6 0 -11.284622 -2.000001 -5.710256 133 1 0 -10.683387 -2.888785 -5.469795 134 1 0 -10.683387 -1.111217 -5.469795 135 6 0 -11.693183 -2.000001 -7.173110 136 1 0 -10.803520 -2.000001 -7.812119 137 1 0 -12.289887 -1.112639 -7.405960 138 1 0 -12.289887 -2.887363 -7.405960 139 8 0 -2.867387 -2.000001 -6.301507 140 8 0 -2.632611 -2.000001 6.301507 141 6 0 -3.819672 -2.000001 7.093780 142 1 0 -4.423593 -2.888743 6.860877 143 1 0 -4.423593 -1.111259 6.860877 144 6 0 -3.394743 -2.000001 8.551979 145 1 0 -2.795815 -2.887565 8.778670 146 1 0 -4.276781 -2.000001 9.201459 147 1 0 -2.795815 -1.112437 8.778670 148 6 0 -1.680327 -2.000001 -7.093780 149 1 0 -1.076406 -1.111259 -6.860877 150 1 0 -1.076406 -2.888743 -6.860877 151 6 0 -2.105256 -2.000001 -8.551979 152 1 0 -1.223217 -2.000001 -9.201459 153 1 0 -2.704184 -1.112437 -8.778670 154 1 0 -2.704184 -2.887565 -8.778670 155 6 0 2.754397 2.000001 -2.140381 156 6 0 1.531261 2.000001 -2.835913 157 6 0 1.536042 2.000001 -4.238706 158 6 0 2.747797 2.000001 -4.941665 159 6 0 3.963197 2.000001 -4.252764 160 6 0 3.967302 2.000001 -2.840662 161 6 0 5.197274 2.000001 -2.120620 162 1 0 -3.113054 2.000001 -2.457635 163 6 0 -3.153538 2.000001 -1.375914 164 6 0 -3.161912 2.000001 1.382692 165 6 0 -4.396017 2.000001 -0.713356 166 6 0 -1.930334 2.000001 -0.708299 167 6 0 -1.934504 2.000001 0.722555 168 6 0 -4.400341 2.000001 0.712430 169 1 0 -3.128643 2.000001 2.464721 170 6 0 -5.659118 2.000001 -1.446231 171 6 0 -8.107985 2.000001 -2.865938 172 6 0 -5.690691 2.000001 -2.863997 173 6 0 -6.885073 2.000001 -0.739702 174 6 0 -8.091519 2.000001 -1.484508 175 6 0 -6.873405 2.000001 -3.576081 176 1 0 -4.762044 2.000001 -3.415872 177 1 0 -9.038173 2.000001 -0.964070 178 6 0 -6.889636 2.000001 0.722172 179 6 0 -6.897156 2.000001 3.558416 180 6 0 -8.100961 2.000001 1.458963 181 6 0 -5.668372 2.000001 1.436867 182 6 0 -5.709628 2.000001 2.854438 183 6 0 -8.126858 2.000001 2.840232 184 1 0 -9.044022 2.000001 0.932137 185 1 0 -4.784436 2.000001 3.412182 186 6 0 -0.717139 2.000001 -1.449183 187 6 0 0.305641 2.000001 -2.107839 188 6 0 -0.724158 2.000001 1.467957 189 6 0 0.302725 2.000001 2.120620 190 6 0 1.532697 2.000001 2.840662 191 6 0 3.963957 2.000001 4.238706 192 6 0 1.536802 2.000001 4.252764 193 6 0 2.745602 2.000001 2.140381 194 6 0 3.968737 2.000001 2.835913 195 6 0 2.752202 2.000001 4.941665 196 1 0 0.589773 2.000001 4.777153 197 1 0 2.742158 2.000001 1.058210 198 1 0 4.893669 2.000001 4.796620 199 1 0 2.757841 2.000001 -1.058210 200 1 0 0.606330 2.000001 -4.796620 201 1 0 4.910226 2.000001 -4.777153 202 6 0 6.224157 2.000001 -1.467957 203 6 0 5.194358 2.000001 2.107839 204 6 0 6.217138 2.000001 1.449183 205 6 0 7.434503 2.000001 -0.722555 206 6 0 9.896016 2.000001 0.713356 207 6 0 7.430333 2.000001 0.708299 208 6 0 8.661910 2.000001 -1.382692 209 6 0 9.900340 2.000001 -0.712430 210 6 0 8.653537 2.000001 1.375914 211 1 0 8.628642 2.000001 -2.464721 212 1 0 8.613052 2.000001 2.457635 213 6 0 11.168371 2.000001 -1.436867 214 6 0 13.626857 2.000001 -2.840232 215 6 0 12.389634 2.000001 -0.722172 216 6 0 11.209626 2.000001 -2.854438 217 6 0 12.397155 2.000001 -3.558416 218 6 0 13.600960 2.000001 -1.458963 219 1 0 10.284435 2.000001 -3.412182 220 1 0 14.544021 2.000001 -0.932137 221 6 0 11.159116 2.000001 1.446231 222 6 0 13.607984 2.000001 2.865938 223 6 0 11.190690 2.000001 2.863997 224 6 0 12.385072 2.000001 0.739702 225 6 0 13.591518 2.000001 1.484508 226 6 0 12.373404 2.000001 3.576081 227 1 0 10.262043 2.000001 3.415872 228 1 0 14.538172 2.000001 0.964070 229 8 0 14.749700 2.000001 -3.608074 230 8 0 12.512475 2.000001 -4.914495 231 6 0 11.322627 2.000001 -5.699815 232 1 0 10.719597 2.888813 -5.463404 233 1 0 10.719597 1.111189 -5.463404 234 6 0 11.740965 2.000001 -7.160036 235 1 0 12.339347 1.112714 -7.388716 236 1 0 12.339347 2.887288 -7.388716 237 1 0 10.855934 2.000001 -7.805564 238 6 0 16.019752 2.000001 -2.960950 239 1 0 16.111215 1.111141 -2.319635 240 1 0 16.111215 2.888861 -2.319635 241 6 0 17.084222 2.000001 -4.044410 242 1 0 18.081949 2.000001 -3.592147 243 1 0 16.988536 2.887258 -4.677817 244 1 0 16.988536 1.112744 -4.677817 245 8 0 12.480149 2.000001 4.932243 246 8 0 14.725807 2.000001 3.641150 247 6 0 11.284622 2.000001 5.710256 248 1 0 10.683387 1.111217 5.469795 249 1 0 10.683387 2.888785 5.469795 250 6 0 16.000681 2.000001 3.003822 251 1 0 16.097362 2.888906 2.363316 252 1 0 16.097362 1.111096 2.363316 253 6 0 17.056502 2.000001 4.095801 254 1 0 18.057850 2.000001 3.651607 255 1 0 16.955579 1.112765 4.728395 256 1 0 16.955579 2.887237 4.728395 257 6 0 11.693183 2.000001 7.173110 258 1 0 12.289887 1.112639 7.405960 259 1 0 10.803520 2.000001 7.812119 260 1 0 12.289887 2.887363 7.405960 261 8 0 -6.980151 2.000001 -4.932243 262 8 0 -9.225809 2.000001 -3.641150 263 8 0 -7.012476 2.000001 4.914495 264 8 0 -9.249701 2.000001 3.608075 265 6 0 -10.519753 2.000001 2.960950 266 1 0 -10.611216 1.111141 2.319635 267 1 0 -10.611216 2.888861 2.319635 268 6 0 -5.822628 2.000001 5.699815 269 1 0 -5.219598 1.111189 5.463404 270 1 0 -5.219598 2.888813 5.463404 271 6 0 -11.584223 2.000001 4.044410 272 1 0 -11.488537 1.112744 4.677817 273 1 0 -12.581950 2.000001 3.592147 274 1 0 -11.488537 2.887258 4.677817 275 6 0 -6.240966 2.000001 7.160036 276 1 0 -5.355936 2.000001 7.805564 277 1 0 -6.839349 1.112714 7.388716 278 1 0 -6.839349 2.887288 7.388716 279 6 0 -10.500682 2.000001 -3.003822 280 1 0 -10.597363 2.888906 -2.363316 281 1 0 -10.597363 1.111096 -2.363316 282 6 0 -11.556503 2.000001 -4.095801 283 1 0 -11.455580 2.887237 -4.728395 284 1 0 -12.557851 2.000001 -3.651607 285 1 0 -11.455580 1.112765 -4.728395 286 6 0 -5.784624 2.000001 -5.710256 287 1 0 -5.183388 1.111217 -5.469795 288 1 0 -5.183388 2.888785 -5.469795 289 6 0 -6.193185 2.000001 -7.173110 290 1 0 -5.303522 2.000001 -7.812119 291 1 0 -6.789888 2.887363 -7.405960 292 1 0 -6.789888 1.112639 -7.405960 293 8 0 2.632611 2.000001 -6.301507 294 8 0 2.867387 2.000001 6.301507 295 6 0 1.680327 2.000001 7.093780 296 1 0 1.076406 1.111259 6.860877 297 1 0 1.076406 2.888743 6.860877 298 6 0 2.105256 2.000001 8.551979 299 1 0 2.704184 1.112437 8.778670 300 1 0 1.223217 2.000001 9.201459 301 1 0 2.704184 2.887565 8.778670 302 6 0 3.819672 2.000001 -7.093780 303 1 0 4.423593 2.888743 -6.860877 304 1 0 4.423593 1.111259 -6.860877 305 6 0 3.394743 2.000001 -8.551979 306 1 0 4.276781 2.000001 -9.201459 307 1 0 2.795815 2.887565 -8.778670 308 1 0 2.795815 1.112437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 4.0 long axis 6.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995602 -2.000001 -2.140381 2 6 0 -4.218738 -2.000001 -2.835913 3 6 0 -4.213957 -2.000001 -4.238706 4 6 0 -3.002202 -2.000001 -4.941665 5 6 0 -1.786802 -2.000001 -4.252764 6 6 0 -1.782697 -2.000001 -2.840662 7 6 0 -0.552725 -2.000001 -2.120620 8 1 0 -8.863053 -2.000001 -2.457635 9 6 0 -8.903537 -2.000001 -1.375914 10 6 0 -8.911911 -2.000001 1.382692 11 6 0 -10.146016 -2.000001 -0.713356 12 6 0 -7.680333 -2.000001 -0.708299 13 6 0 -7.684503 -2.000001 0.722555 14 6 0 -10.150340 -2.000001 0.712430 15 1 0 -8.878642 -2.000001 2.464721 16 6 0 -11.409117 -2.000001 -1.446231 17 6 0 -13.857984 -2.000001 -2.865938 18 6 0 -11.440690 -2.000001 -2.863997 19 6 0 -12.635072 -2.000001 -0.739702 20 6 0 -13.841518 -2.000001 -1.484508 21 6 0 -12.623404 -2.000001 -3.576081 22 1 0 -10.512043 -2.000001 -3.415872 23 1 0 -14.788172 -2.000001 -0.964070 24 6 0 -12.639635 -2.000001 0.722172 25 6 0 -12.647155 -2.000001 3.558416 26 6 0 -13.850960 -2.000001 1.458963 27 6 0 -11.418371 -2.000001 1.436867 28 6 0 -11.459627 -2.000001 2.854438 29 6 0 -13.876857 -2.000001 2.840232 30 1 0 -14.794021 -2.000001 0.932137 31 1 0 -10.534435 -2.000001 3.412182 32 6 0 -6.467138 -2.000001 -1.449183 33 6 0 -5.444358 -2.000001 -2.107839 34 6 0 -6.474157 -2.000001 1.467957 35 6 0 -5.447274 -2.000001 2.120620 36 6 0 -4.217302 -2.000001 2.840662 37 6 0 -1.786042 -2.000001 4.238706 38 6 0 -4.213197 -2.000001 4.252764 39 6 0 -3.004397 -2.000001 2.140381 40 6 0 -1.781261 -2.000001 2.835913 41 6 0 -2.997797 -2.000001 4.941665 42 1 0 -5.160226 -2.000001 4.777153 43 1 0 -3.007841 -2.000001 1.058210 44 1 0 -0.856330 -2.000001 4.796620 45 1 0 -2.992158 -2.000001 -1.058210 46 1 0 -5.143669 -2.000001 -4.796620 47 1 0 -0.839773 -2.000001 -4.777153 48 6 0 0.474158 -2.000001 -1.467957 49 6 0 -0.555641 -2.000001 2.107839 50 6 0 0.467139 -2.000001 1.449183 51 6 0 1.684504 -2.000001 -0.722555 52 6 0 4.146017 -2.000001 0.713356 53 6 0 1.680334 -2.000001 0.708299 54 6 0 2.911912 -2.000001 -1.382692 55 6 0 4.150341 -2.000001 -0.712430 56 6 0 2.903538 -2.000001 1.375914 57 1 0 2.878643 -2.000001 -2.464721 58 1 0 2.863054 -2.000001 2.457635 59 6 0 5.418372 -2.000001 -1.436867 60 6 0 7.876858 -2.000001 -2.840232 61 6 0 6.639636 -2.000001 -0.722172 62 6 0 5.459627 -2.000001 -2.854438 63 6 0 6.647156 -2.000001 -3.558416 64 6 0 7.850961 -2.000001 -1.458963 65 1 0 4.534436 -2.000001 -3.412182 66 1 0 8.794022 -2.000001 -0.932137 67 6 0 5.409118 -2.000001 1.446231 68 6 0 7.857985 -2.000001 2.865938 69 6 0 5.440691 -2.000001 2.863997 70 6 0 6.635073 -2.000001 0.739702 71 6 0 7.841519 -2.000001 1.484508 72 6 0 6.623405 -2.000001 3.576081 73 1 0 4.512044 -2.000001 3.415872 74 1 0 8.788173 -2.000001 0.964070 75 8 0 8.999701 -2.000001 -3.608075 76 8 0 6.762476 -2.000001 -4.914495 77 6 0 5.572628 -2.000001 -5.699815 78 1 0 4.969598 -1.111189 -5.463404 79 1 0 4.969598 -2.888813 -5.463404 80 6 0 5.990966 -2.000001 -7.160036 81 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2.000001 1.467957 189 6 0 0.552725 2.000001 2.120620 190 6 0 1.782697 2.000001 2.840662 191 6 0 4.213957 2.000001 4.238706 192 6 0 1.786802 2.000001 4.252764 193 6 0 2.995602 2.000001 2.140381 194 6 0 4.218738 2.000001 2.835913 195 6 0 3.002202 2.000001 4.941665 196 1 0 0.839773 2.000001 4.777153 197 1 0 2.992158 2.000001 1.058210 198 1 0 5.143669 2.000001 4.796620 199 1 0 3.007841 2.000001 -1.058210 200 1 0 0.856330 2.000001 -4.796620 201 1 0 5.160226 2.000001 -4.777153 202 6 0 6.474157 2.000001 -1.467957 203 6 0 5.444358 2.000001 2.107839 204 6 0 6.467138 2.000001 1.449183 205 6 0 7.684503 2.000001 -0.722555 206 6 0 10.146016 2.000001 0.713356 207 6 0 7.680333 2.000001 0.708299 208 6 0 8.911911 2.000001 -1.382692 209 6 0 10.150340 2.000001 -0.712430 210 6 0 8.903537 2.000001 1.375914 211 1 0 8.878642 2.000001 -2.464721 212 1 0 8.863053 2.000001 2.457635 213 6 0 11.418371 2.000001 -1.436867 214 6 0 13.876857 2.000001 -2.840232 215 6 0 12.639635 2.000001 -0.722172 216 6 0 11.459627 2.000001 -2.854438 217 6 0 12.647155 2.000001 -3.558416 218 6 0 13.850960 2.000001 -1.458963 219 1 0 10.534435 2.000001 -3.412182 220 1 0 14.794021 2.000001 -0.932137 221 6 0 11.409117 2.000001 1.446231 222 6 0 13.857984 2.000001 2.865938 223 6 0 11.440690 2.000001 2.863997 224 6 0 12.635072 2.000001 0.739702 225 6 0 13.841518 2.000001 1.484508 226 6 0 12.623404 2.000001 3.576081 227 1 0 10.512043 2.000001 3.415872 228 1 0 14.788172 2.000001 0.964070 229 8 0 14.999700 2.000001 -3.608074 230 8 0 12.762475 2.000001 -4.914495 231 6 0 11.572627 2.000001 -5.699815 232 1 0 10.969597 2.888813 -5.463404 233 1 0 10.969597 1.111189 -5.463404 234 6 0 11.990965 2.000001 -7.160036 235 1 0 12.589348 1.112714 -7.388716 236 1 0 12.589348 2.887288 -7.388716 237 1 0 11.105934 2.000001 -7.805564 238 6 0 16.269752 2.000001 -2.960950 239 1 0 16.361215 1.111141 -2.319635 240 1 0 16.361215 2.888861 -2.319635 241 6 0 17.334222 2.000001 -4.044410 242 1 0 18.331949 2.000001 -3.592147 243 1 0 17.238536 2.887258 -4.677817 244 1 0 17.238536 1.112744 -4.677817 245 8 0 12.730150 2.000001 4.932243 246 8 0 14.975808 2.000001 3.641150 247 6 0 11.534622 2.000001 5.710256 248 1 0 10.933387 1.111217 5.469795 249 1 0 10.933387 2.888785 5.469795 250 6 0 16.250681 2.000001 3.003822 251 1 0 16.347362 2.888906 2.363316 252 1 0 16.347362 1.111096 2.363316 253 6 0 17.306502 2.000001 4.095801 254 1 0 18.307850 2.000001 3.651607 255 1 0 17.205579 1.112765 4.728395 256 1 0 17.205579 2.887237 4.728395 257 6 0 11.943184 2.000001 7.173110 258 1 0 12.539887 1.112639 7.405960 259 1 0 11.053521 2.000001 7.812119 260 1 0 12.539887 2.887363 7.405960 261 8 0 -6.730150 2.000001 -4.932243 262 8 0 -8.975809 2.000001 -3.641150 263 8 0 -6.762476 2.000001 4.914495 264 8 0 -8.999701 2.000001 3.608075 265 6 0 -10.269753 2.000001 2.960950 266 1 0 -10.361216 1.111141 2.319635 267 1 0 -10.361216 2.888861 2.319635 268 6 0 -5.572628 2.000001 5.699815 269 1 0 -4.969598 1.111189 5.463404 270 1 0 -4.969598 2.888813 5.463404 271 6 0 -11.334223 2.000001 4.044410 272 1 0 -11.238537 1.112744 4.677817 273 1 0 -12.331950 2.000001 3.592147 274 1 0 -11.238537 2.887258 4.677817 275 6 0 -5.990966 2.000001 7.160036 276 1 0 -5.105935 2.000001 7.805564 277 1 0 -6.589349 1.112714 7.388716 278 1 0 -6.589349 2.887288 7.388716 279 6 0 -10.250682 2.000001 -3.003822 280 1 0 -10.347363 2.888906 -2.363316 281 1 0 -10.347363 1.111096 -2.363316 282 6 0 -11.306503 2.000001 -4.095801 283 1 0 -11.205580 2.887237 -4.728395 284 1 0 -12.307851 2.000001 -3.651607 285 1 0 -11.205580 1.112765 -4.728395 286 6 0 -5.534623 2.000001 -5.710256 287 1 0 -4.933388 1.111217 -5.469795 288 1 0 -4.933388 2.888785 -5.469795 289 6 0 -5.943185 2.000001 -7.173110 290 1 0 -5.053522 2.000001 -7.812119 291 1 0 -6.539888 2.887363 -7.405960 292 1 0 -6.539888 1.112639 -7.405960 293 8 0 2.882611 2.000001 -6.301507 294 8 0 3.117388 2.000001 6.301507 295 6 0 1.930327 2.000001 7.093780 296 1 0 1.326406 1.111259 6.860877 297 1 0 1.326406 2.888743 6.860877 298 6 0 2.355256 2.000001 8.551979 299 1 0 2.954184 1.112437 8.778670 300 1 0 1.473217 2.000001 9.201459 301 1 0 2.954184 2.887565 8.778670 302 6 0 4.069672 2.000001 -7.093780 303 1 0 4.673593 2.888743 -6.860877 304 1 0 4.673593 1.111259 -6.860877 305 6 0 3.644743 2.000001 -8.551979 306 1 0 4.526782 2.000001 -9.201459 307 1 0 3.045815 2.887565 -8.778670 308 1 0 3.045815 1.112437 -8.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 3.5 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754536 -1.799865 -2.390381 2 6 0 0.531400 -1.799865 -3.085913 3 6 0 0.536181 -1.799865 -4.488706 4 6 0 1.747936 -1.799865 -5.191665 5 6 0 2.963336 -1.799865 -4.502764 6 6 0 2.967440 -1.799865 -3.090662 7 6 0 4.197412 -1.799865 -2.370620 8 1 0 -4.112915 -1.799865 -2.707634 9 6 0 -4.153400 -1.799865 -1.625914 10 6 0 -4.161773 -1.799865 1.132692 11 6 0 -5.395878 -1.799865 -0.963356 12 6 0 -2.930196 -1.799865 -0.958299 13 6 0 -2.934366 -1.799865 0.472555 14 6 0 -5.400203 -1.799865 0.462430 15 1 0 -4.128505 -1.799865 2.214721 16 6 0 -6.658979 -1.799865 -1.696231 17 6 0 -9.107846 -1.799865 -3.115938 18 6 0 -6.690553 -1.799865 -3.113997 19 6 0 -7.884935 -1.799865 -0.989701 20 6 0 -9.091380 -1.799865 -1.734508 21 6 0 -7.873267 -1.799865 -3.826081 22 1 0 -5.761905 -1.799865 -3.665872 23 1 0 -10.038034 -1.799865 -1.214070 24 6 0 -7.889497 -1.799865 0.472172 25 6 0 -7.897018 -1.799865 3.308416 26 6 0 -9.100822 -1.799865 1.208963 27 6 0 -6.668233 -1.799865 1.186867 28 6 0 -6.709489 -1.799865 2.604438 29 6 0 -9.126720 -1.799865 2.590232 30 1 0 -10.043883 -1.799865 0.682137 31 1 0 -5.784297 -1.799865 3.162182 32 6 0 -1.717000 -1.799865 -1.699183 33 6 0 -0.694221 -1.799865 -2.357839 34 6 0 -1.724019 -1.799865 1.217957 35 6 0 -0.697136 -1.799865 1.870620 36 6 0 0.532836 -1.799865 2.590662 37 6 0 2.964096 -1.799865 3.988706 38 6 0 0.536940 -1.799865 4.002764 39 6 0 1.745740 -1.799865 1.890381 40 6 0 2.968876 -1.799865 2.585913 41 6 0 1.752341 -1.799865 4.691665 42 1 0 -0.410089 -1.799865 4.527153 43 1 0 1.742297 -1.799865 0.808210 44 1 0 3.893807 -1.799865 4.546620 45 1 0 1.757980 -1.799865 -1.308210 46 1 0 -0.393531 -1.799865 -5.046620 47 1 0 3.910365 -1.799865 -5.027153 48 6 0 5.224296 -1.799865 -1.717957 49 6 0 4.194497 -1.799865 1.857840 50 6 0 5.217276 -1.799865 1.199183 51 6 0 6.434642 -1.799865 -0.972555 52 6 0 8.896155 -1.799865 0.463356 53 6 0 6.430472 -1.799865 0.458299 54 6 0 7.662049 -1.799865 -1.632692 55 6 0 8.900479 -1.799865 -0.962430 56 6 0 7.653676 -1.799865 1.125914 57 1 0 7.628781 -1.799865 -2.714721 58 1 0 7.613191 -1.799865 2.207635 59 6 0 10.168510 -1.799865 -1.686867 60 6 0 12.626996 -1.799865 -3.090231 61 6 0 11.389773 -1.799865 -0.972172 62 6 0 10.209765 -1.799865 -3.104438 63 6 0 11.397294 -1.799865 -3.808416 64 6 0 12.601098 -1.799865 -1.708963 65 1 0 9.284573 -1.799865 -3.662182 66 1 0 13.544159 -1.799865 -1.182137 67 6 0 10.159255 -1.799865 1.196231 68 6 0 12.608123 -1.799865 2.615939 69 6 0 10.190829 -1.799865 2.613997 70 6 0 11.385211 -1.799865 0.489702 71 6 0 12.591657 -1.799865 1.234508 72 6 0 11.373543 -1.799865 3.326081 73 1 0 9.262182 -1.799865 3.165872 74 1 0 13.538310 -1.799865 0.714070 75 8 0 13.749839 -1.799865 -3.858074 76 8 0 11.512614 -1.799865 -5.164495 77 6 0 10.322766 -1.799865 -5.949815 78 1 0 9.719736 -0.911053 -5.713404 79 1 0 9.719736 -2.688677 -5.713404 80 6 0 10.741104 -1.799865 -7.410036 81 1 0 11.339486 -2.687152 -7.638716 82 1 0 11.339486 -0.912578 -7.638716 83 1 0 9.856073 -1.799865 -8.055564 84 6 0 15.019891 -1.799865 -3.210950 85 1 0 15.111354 -2.688725 -2.569635 86 1 0 15.111354 -0.911005 -2.569635 87 6 0 16.084361 -1.799865 -4.294410 88 1 0 17.082088 -1.799865 -3.842147 89 1 0 15.988675 -0.912608 -4.927817 90 1 0 15.988675 -2.687122 -4.927817 91 8 0 11.480288 -1.799865 4.682243 92 8 0 13.725946 -1.799865 3.391150 93 6 0 10.284761 -1.799865 5.460256 94 1 0 9.683525 -2.688649 5.219795 95 1 0 9.683525 -0.911081 5.219795 96 6 0 15.000819 -1.799865 2.753822 97 1 0 15.097501 -0.910960 2.113317 98 1 0 15.097501 -2.688770 2.113317 99 6 0 16.056641 -1.799865 3.845801 100 1 0 17.057989 -1.799865 3.401607 101 1 0 15.955718 -2.687101 4.478395 102 1 0 15.955718 -0.912629 4.478395 103 6 0 10.693322 -1.799865 6.923110 104 1 0 11.290026 -2.687227 7.155960 105 1 0 9.803659 -1.799865 7.562119 106 1 0 11.290026 -0.912503 7.155960 107 8 0 -7.980012 -1.799865 -5.182243 108 8 0 -10.225670 -1.799865 -3.891150 109 8 0 -8.012338 -1.799865 4.664495 110 8 0 -10.249562 -1.799865 3.358075 111 6 0 -11.519615 -1.799865 2.710950 112 1 0 -11.611077 -2.688725 2.069635 113 1 0 -11.611077 -0.911005 2.069635 114 6 0 -6.822489 -1.799865 5.449815 115 1 0 -6.219459 -2.688677 5.213404 116 1 0 -6.219459 -0.911053 5.213404 117 6 0 -12.584084 -1.799865 3.794410 118 1 0 -12.488398 -2.687122 4.427817 119 1 0 -13.581812 -1.799865 3.342147 120 1 0 -12.488398 -0.912608 4.427817 121 6 0 -7.240827 -1.799865 6.910036 122 1 0 -6.355797 -1.799865 7.555564 123 1 0 -7.839210 -2.687152 7.138716 124 1 0 -7.839210 -0.912578 7.138716 125 6 0 -11.500543 -1.799865 -3.253822 126 1 0 -11.597224 -0.910960 -2.613316 127 1 0 -11.597224 -2.688770 -2.613316 128 6 0 -12.556364 -1.799865 -4.345801 129 1 0 -12.455441 -0.912629 -4.978395 130 1 0 -13.557712 -1.799865 -3.901607 131 1 0 -12.455441 -2.687101 -4.978395 132 6 0 -6.784485 -1.799865 -5.960256 133 1 0 -6.183249 -2.688649 -5.719795 134 1 0 -6.183249 -0.911081 -5.719795 135 6 0 -7.193046 -1.799865 -7.423110 136 1 0 -6.303383 -1.799865 -8.062119 137 1 0 -7.789750 -0.912503 -7.655960 138 1 0 -7.789750 -2.687227 -7.655960 139 8 0 1.632750 -1.799865 -6.551507 140 8 0 1.867526 -1.799865 6.051507 141 6 0 0.680466 -1.799865 6.843780 142 1 0 0.076545 -2.688607 6.610877 143 1 0 0.076545 -0.911123 6.610877 144 6 0 1.105394 -1.799865 8.301979 145 1 0 1.704322 -2.687429 8.528670 146 1 0 0.223356 -1.799865 8.951459 147 1 0 1.704322 -0.912301 8.528670 148 6 0 2.819810 -1.799865 -7.343780 149 1 0 3.423731 -0.911123 -7.110877 150 1 0 3.423731 -2.688607 -7.110877 151 6 0 2.394882 -1.799865 -8.801979 152 1 0 3.276920 -1.799865 -9.451459 153 1 0 1.795954 -0.912301 -9.028670 154 1 0 1.795954 -2.687429 -9.028670 155 6 0 -1.745740 1.799865 -1.890381 156 6 0 -2.968876 1.799865 -2.585913 157 6 0 -2.964096 1.799865 -3.988706 158 6 0 -1.752341 1.799865 -4.691665 159 6 0 -0.536940 1.799865 -4.002764 160 6 0 -0.532836 1.799865 -2.590662 161 6 0 0.697136 1.799865 -1.870620 162 1 0 -7.613191 1.799865 -2.207635 163 6 0 -7.653676 1.799865 -1.125914 164 6 0 -7.662049 1.799865 1.632692 165 6 0 -8.896155 1.799865 -0.463356 166 6 0 -6.430472 1.799865 -0.458299 167 6 0 -6.434642 1.799865 0.972555 168 6 0 -8.900479 1.799865 0.962430 169 1 0 -7.628781 1.799865 2.714721 170 6 0 -10.159255 1.799865 -1.196231 171 6 0 -12.608123 1.799865 -2.615939 172 6 0 -10.190829 1.799865 -2.613997 173 6 0 -11.385211 1.799865 -0.489702 174 6 0 -12.591657 1.799865 -1.234508 175 6 0 -11.373543 1.799865 -3.326081 176 1 0 -9.262182 1.799865 -3.165872 177 1 0 -13.538310 1.799865 -0.714070 178 6 0 -11.389773 1.799865 0.972172 179 6 0 -11.397294 1.799865 3.808416 180 6 0 -12.601098 1.799865 1.708963 181 6 0 -10.168510 1.799865 1.686867 182 6 0 -10.209765 1.799865 3.104438 183 6 0 -12.626996 1.799865 3.090231 184 1 0 -13.544159 1.799865 1.182137 185 1 0 -9.284573 1.799865 3.662182 186 6 0 -5.217276 1.799865 -1.199183 187 6 0 -4.194497 1.799865 -1.857840 188 6 0 -5.224296 1.799865 1.717957 189 6 0 -4.197412 1.799865 2.370620 190 6 0 -2.967440 1.799865 3.090662 191 6 0 -0.536181 1.799865 4.488706 192 6 0 -2.963336 1.799865 4.502764 193 6 0 -1.754536 1.799865 2.390381 194 6 0 -0.531400 1.799865 3.085913 195 6 0 -1.747936 1.799865 5.191665 196 1 0 -3.910365 1.799865 5.027153 197 1 0 -1.757980 1.799865 1.308210 198 1 0 0.393531 1.799865 5.046620 199 1 0 -1.742297 1.799865 -0.808210 200 1 0 -3.893807 1.799865 -4.546620 201 1 0 0.410089 1.799865 -4.527153 202 6 0 1.724019 1.799865 -1.217957 203 6 0 0.694221 1.799865 2.357839 204 6 0 1.717000 1.799865 1.699183 205 6 0 2.934366 1.799865 -0.472555 206 6 0 5.395878 1.799865 0.963356 207 6 0 2.930196 1.799865 0.958299 208 6 0 4.161773 1.799865 -1.132692 209 6 0 5.400203 1.799865 -0.462430 210 6 0 4.153400 1.799865 1.625914 211 1 0 4.128505 1.799865 -2.214721 212 1 0 4.112915 1.799865 2.707634 213 6 0 6.668233 1.799865 -1.186867 214 6 0 9.126720 1.799865 -2.590232 215 6 0 7.889497 1.799865 -0.472172 216 6 0 6.709489 1.799865 -2.604438 217 6 0 7.897018 1.799865 -3.308416 218 6 0 9.100822 1.799865 -1.208963 219 1 0 5.784297 1.799865 -3.162182 220 1 0 10.043883 1.799865 -0.682137 221 6 0 6.658979 1.799865 1.696231 222 6 0 9.107846 1.799865 3.115938 223 6 0 6.690553 1.799865 3.113997 224 6 0 7.884935 1.799865 0.989701 225 6 0 9.091380 1.799865 1.734508 226 6 0 7.873267 1.799865 3.826081 227 1 0 5.761905 1.799865 3.665872 228 1 0 10.038034 1.799865 1.214070 229 8 0 10.249562 1.799865 -3.358075 230 8 0 8.012338 1.799865 -4.664495 231 6 0 6.822489 1.799865 -5.449815 232 1 0 6.219459 2.688677 -5.213404 233 1 0 6.219459 0.911053 -5.213404 234 6 0 7.240827 1.799865 -6.910036 235 1 0 7.839210 0.912578 -7.138716 236 1 0 7.839210 2.687152 -7.138716 237 1 0 6.355797 1.799865 -7.555564 238 6 0 11.519615 1.799865 -2.710950 239 1 0 11.611077 0.911005 -2.069635 240 1 0 11.611077 2.688725 -2.069635 241 6 0 12.584084 1.799865 -3.794410 242 1 0 13.581812 1.799865 -3.342147 243 1 0 12.488398 2.687122 -4.427817 244 1 0 12.488398 0.912608 -4.427817 245 8 0 7.980012 1.799865 5.182243 246 8 0 10.225670 1.799865 3.891150 247 6 0 6.784485 1.799865 5.960256 248 1 0 6.183249 0.911081 5.719795 249 1 0 6.183249 2.688649 5.719795 250 6 0 11.500543 1.799865 3.253822 251 1 0 11.597224 2.688770 2.613316 252 1 0 11.597224 0.910960 2.613316 253 6 0 12.556364 1.799865 4.345801 254 1 0 13.557712 1.799865 3.901607 255 1 0 12.455441 0.912629 4.978395 256 1 0 12.455441 2.687101 4.978395 257 6 0 7.193046 1.799865 7.423110 258 1 0 7.789750 0.912503 7.655960 259 1 0 6.303383 1.799865 8.062119 260 1 0 7.789750 2.687227 7.655960 261 8 0 -11.480288 1.799865 -4.682243 262 8 0 -13.725946 1.799865 -3.391150 263 8 0 -11.512614 1.799865 5.164495 264 8 0 -13.749839 1.799865 3.858074 265 6 0 -15.019891 1.799865 3.210950 266 1 0 -15.111354 0.911005 2.569635 267 1 0 -15.111354 2.688725 2.569635 268 6 0 -10.322766 1.799865 5.949815 269 1 0 -9.719736 0.911053 5.713404 270 1 0 -9.719736 2.688677 5.713404 271 6 0 -16.084361 1.799865 4.294410 272 1 0 -15.988675 0.912608 4.927817 273 1 0 -17.082088 1.799865 3.842147 274 1 0 -15.988675 2.687122 4.927817 275 6 0 -10.741104 1.799865 7.410036 276 1 0 -9.856073 1.799865 8.055564 277 1 0 -11.339486 0.912578 7.638716 278 1 0 -11.339486 2.687152 7.638716 279 6 0 -15.000819 1.799865 -2.753822 280 1 0 -15.097501 2.688770 -2.113317 281 1 0 -15.097501 0.910960 -2.113317 282 6 0 -16.056641 1.799865 -3.845801 283 1 0 -15.955718 2.687101 -4.478395 284 1 0 -17.057989 1.799865 -3.401607 285 1 0 -15.955718 0.912629 -4.478395 286 6 0 -10.284761 1.799865 -5.460256 287 1 0 -9.683525 0.911081 -5.219795 288 1 0 -9.683525 2.688649 -5.219795 289 6 0 -10.693322 1.799865 -6.923110 290 1 0 -9.803659 1.799865 -7.562119 291 1 0 -11.290026 2.687227 -7.155960 292 1 0 -11.290026 0.912503 -7.155960 293 8 0 -1.867526 1.799865 -6.051507 294 8 0 -1.632750 1.799865 6.551507 295 6 0 -2.819810 1.799865 7.343780 296 1 0 -3.423731 0.911123 7.110877 297 1 0 -3.423731 2.688607 7.110877 298 6 0 -2.394882 1.799865 8.801979 299 1 0 -1.795954 0.912301 9.028670 300 1 0 -3.276920 1.799865 9.451459 301 1 0 -1.795954 2.687429 9.028670 302 6 0 -0.680466 1.799865 -6.843780 303 1 0 -0.076545 2.688607 -6.610877 304 1 0 -0.076545 0.911123 -6.610877 305 6 0 -1.105394 1.799865 -8.301979 306 1 0 -0.223356 1.799865 -8.951459 307 1 0 -1.704322 2.687429 -8.528670 308 1 0 -1.704322 0.912301 -8.528670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 3.5 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754674 -1.799731 -2.640381 2 6 0 0.531538 -1.799731 -3.335913 3 6 0 0.536319 -1.799731 -4.738706 4 6 0 1.748074 -1.799731 -5.441665 5 6 0 2.963474 -1.799731 -4.752764 6 6 0 2.967578 -1.799731 -3.340662 7 6 0 4.197550 -1.799731 -2.620620 8 1 0 -4.112777 -1.799731 -2.957634 9 6 0 -4.153262 -1.799731 -1.875914 10 6 0 -4.161635 -1.799731 0.882692 11 6 0 -5.395740 -1.799731 -1.213356 12 6 0 -2.930058 -1.799731 -1.208299 13 6 0 -2.934228 -1.799731 0.222555 14 6 0 -5.400065 -1.799731 0.212430 15 1 0 -4.128367 -1.799731 1.964721 16 6 0 -6.658841 -1.799731 -1.946231 17 6 0 -9.107708 -1.799731 -3.365938 18 6 0 -6.690415 -1.799731 -3.363997 19 6 0 -7.884797 -1.799731 -1.239701 20 6 0 -9.091242 -1.799731 -1.984508 21 6 0 -7.873129 -1.799731 -4.076081 22 1 0 -5.761767 -1.799731 -3.915872 23 1 0 -10.037896 -1.799731 -1.464070 24 6 0 -7.889359 -1.799731 0.222172 25 6 0 -7.896880 -1.799731 3.058416 26 6 0 -9.100684 -1.799731 0.958963 27 6 0 -6.668095 -1.799731 0.936867 28 6 0 -6.709351 -1.799731 2.354438 29 6 0 -9.126582 -1.799731 2.340232 30 1 0 -10.043745 -1.799731 0.432137 31 1 0 -5.784159 -1.799731 2.912182 32 6 0 -1.716862 -1.799731 -1.949183 33 6 0 -0.694083 -1.799731 -2.607839 34 6 0 -1.723881 -1.799731 0.967957 35 6 0 -0.696998 -1.799731 1.620620 36 6 0 0.532974 -1.799731 2.340662 37 6 0 2.964234 -1.799731 3.738706 38 6 0 0.537078 -1.799731 3.752764 39 6 0 1.745878 -1.799731 1.640381 40 6 0 2.969014 -1.799731 2.335913 41 6 0 1.752479 -1.799731 4.441665 42 1 0 -0.409951 -1.799731 4.277153 43 1 0 1.742435 -1.799731 0.558210 44 1 0 3.893945 -1.799731 4.296620 45 1 0 1.758117 -1.799731 -1.558210 46 1 0 -0.393393 -1.799731 -5.296620 47 1 0 3.910503 -1.799731 -5.277153 48 6 0 5.224434 -1.799731 -1.967957 49 6 0 4.194635 -1.799731 1.607840 50 6 0 5.217414 -1.799731 0.949183 51 6 0 6.434780 -1.799731 -1.222555 52 6 0 8.896292 -1.799731 0.213356 53 6 0 6.430610 -1.799731 0.208299 54 6 0 7.662187 -1.799731 -1.882692 55 6 0 8.900617 -1.799731 -1.212430 56 6 0 7.653814 -1.799731 0.875914 57 1 0 7.628919 -1.799731 -2.964721 58 1 0 7.613329 -1.799731 1.957635 59 6 0 10.168648 -1.799731 -1.936867 60 6 0 12.627134 -1.799731 -3.340231 61 6 0 11.389911 -1.799731 -1.222172 62 6 0 10.209903 -1.799731 -3.354438 63 6 0 11.397432 -1.799731 -4.058416 64 6 0 12.601236 -1.799731 -1.958963 65 1 0 9.284711 -1.799731 -3.912182 66 1 0 13.544297 -1.799731 -1.432137 67 6 0 10.159393 -1.799731 0.946231 68 6 0 12.608261 -1.799731 2.365939 69 6 0 10.190967 -1.799731 2.363997 70 6 0 11.385349 -1.799731 0.239702 71 6 0 12.591795 -1.799731 0.984508 72 6 0 11.373681 -1.799731 3.076081 73 1 0 9.262320 -1.799731 2.915872 74 1 0 13.538448 -1.799731 0.464070 75 8 0 13.749977 -1.799731 -4.108074 76 8 0 11.512752 -1.799731 -5.414495 77 6 0 10.322904 -1.799731 -6.199815 78 1 0 9.719874 -0.910919 -5.963404 79 1 0 9.719874 -2.688543 -5.963404 80 6 0 10.741242 -1.799731 -7.660036 81 1 0 11.339624 -2.687018 -7.888716 82 1 0 11.339624 -0.912444 -7.888716 83 1 0 9.856211 -1.799731 -8.305564 84 6 0 15.020029 -1.799731 -3.460950 85 1 0 15.111492 -2.688591 -2.819635 86 1 0 15.111492 -0.910871 -2.819635 87 6 0 16.084499 -1.799731 -4.544410 88 1 0 17.082226 -1.799731 -4.092147 89 1 0 15.988813 -0.912474 -5.177817 90 1 0 15.988813 -2.686988 -5.177817 91 8 0 11.480426 -1.799731 4.432243 92 8 0 13.726084 -1.799731 3.141151 93 6 0 10.284899 -1.799731 5.210256 94 1 0 9.683663 -2.688515 4.969795 95 1 0 9.683663 -0.910947 4.969795 96 6 0 15.000957 -1.799731 2.503822 97 1 0 15.097638 -0.910826 1.863317 98 1 0 15.097638 -2.688636 1.863317 99 6 0 16.056779 -1.799731 3.595801 100 1 0 17.058127 -1.799731 3.151607 101 1 0 15.955856 -2.686967 4.228395 102 1 0 15.955856 -0.912495 4.228395 103 6 0 10.693460 -1.799731 6.673110 104 1 0 11.290164 -2.687093 6.905960 105 1 0 9.803797 -1.799731 7.312119 106 1 0 11.290164 -0.912369 6.905960 107 8 0 -7.979874 -1.799731 -5.432243 108 8 0 -10.225532 -1.799731 -4.141150 109 8 0 -8.012200 -1.799731 4.414495 110 8 0 -10.249424 -1.799731 3.108075 111 6 0 -11.519477 -1.799731 2.460950 112 1 0 -11.610939 -2.688591 1.819635 113 1 0 -11.610939 -0.910871 1.819635 114 6 0 -6.822351 -1.799731 5.199815 115 1 0 -6.219321 -2.688543 4.963404 116 1 0 -6.219321 -0.910919 4.963404 117 6 0 -12.583946 -1.799731 3.544410 118 1 0 -12.488260 -2.686988 4.177817 119 1 0 -13.581674 -1.799731 3.092147 120 1 0 -12.488260 -0.912474 4.177817 121 6 0 -7.240689 -1.799731 6.660036 122 1 0 -6.355659 -1.799731 7.305564 123 1 0 -7.839072 -2.687018 6.888716 124 1 0 -7.839072 -0.912444 6.888716 125 6 0 -11.500405 -1.799731 -3.503822 126 1 0 -11.597086 -0.910826 -2.863316 127 1 0 -11.597086 -2.688636 -2.863316 128 6 0 -12.556226 -1.799731 -4.595800 129 1 0 -12.455303 -0.912495 -5.228395 130 1 0 -13.557574 -1.799731 -4.151607 131 1 0 -12.455303 -2.686967 -5.228395 132 6 0 -6.784347 -1.799731 -6.210256 133 1 0 -6.183111 -2.688515 -5.969795 134 1 0 -6.183111 -0.910947 -5.969795 135 6 0 -7.192908 -1.799731 -7.673110 136 1 0 -6.303245 -1.799731 -8.312119 137 1 0 -7.789612 -0.912369 -7.905960 138 1 0 -7.789612 -2.687093 -7.905960 139 8 0 1.632888 -1.799731 -6.801507 140 8 0 1.867664 -1.799731 5.801507 141 6 0 0.680604 -1.799731 6.593780 142 1 0 0.076683 -2.688473 6.360877 143 1 0 0.076683 -0.910989 6.360877 144 6 0 1.105532 -1.799731 8.051979 145 1 0 1.704460 -2.687295 8.278670 146 1 0 0.223494 -1.799731 8.701459 147 1 0 1.704460 -0.912167 8.278670 148 6 0 2.819948 -1.799731 -7.593780 149 1 0 3.423869 -0.910989 -7.360877 150 1 0 3.423869 -2.688473 -7.360877 151 6 0 2.395020 -1.799731 -9.051979 152 1 0 3.277058 -1.799731 -9.701459 153 1 0 1.796092 -0.912167 -9.278670 154 1 0 1.796092 -2.687295 -9.278670 155 6 0 -1.745878 1.799731 -1.640381 156 6 0 -2.969014 1.799731 -2.335913 157 6 0 -2.964234 1.799731 -3.738706 158 6 0 -1.752479 1.799731 -4.441665 159 6 0 -0.537078 1.799731 -3.752764 160 6 0 -0.532974 1.799731 -2.340662 161 6 0 0.696998 1.799731 -1.620620 162 1 0 -7.613329 1.799731 -1.957635 163 6 0 -7.653814 1.799731 -0.875914 164 6 0 -7.662187 1.799731 1.882692 165 6 0 -8.896292 1.799731 -0.213356 166 6 0 -6.430610 1.799731 -0.208299 167 6 0 -6.434780 1.799731 1.222555 168 6 0 -8.900617 1.799731 1.212430 169 1 0 -7.628919 1.799731 2.964721 170 6 0 -10.159393 1.799731 -0.946231 171 6 0 -12.608261 1.799731 -2.365939 172 6 0 -10.190967 1.799731 -2.363997 173 6 0 -11.385349 1.799731 -0.239702 174 6 0 -12.591795 1.799731 -0.984508 175 6 0 -11.373681 1.799731 -3.076081 176 1 0 -9.262320 1.799731 -2.915872 177 1 0 -13.538448 1.799731 -0.464070 178 6 0 -11.389911 1.799731 1.222172 179 6 0 -11.397432 1.799731 4.058416 180 6 0 -12.601236 1.799731 1.958963 181 6 0 -10.168648 1.799731 1.936867 182 6 0 -10.209903 1.799731 3.354438 183 6 0 -12.627134 1.799731 3.340231 184 1 0 -13.544297 1.799731 1.432137 185 1 0 -9.284711 1.799731 3.912182 186 6 0 -5.217414 1.799731 -0.949183 187 6 0 -4.194635 1.799731 -1.607840 188 6 0 -5.224434 1.799731 1.967957 189 6 0 -4.197550 1.799731 2.620620 190 6 0 -2.967578 1.799731 3.340662 191 6 0 -0.536319 1.799731 4.738706 192 6 0 -2.963474 1.799731 4.752764 193 6 0 -1.754674 1.799731 2.640381 194 6 0 -0.531538 1.799731 3.335913 195 6 0 -1.748074 1.799731 5.441665 196 1 0 -3.910503 1.799731 5.277153 197 1 0 -1.758117 1.799731 1.558210 198 1 0 0.393393 1.799731 5.296620 199 1 0 -1.742435 1.799731 -0.558210 200 1 0 -3.893945 1.799731 -4.296620 201 1 0 0.409951 1.799731 -4.277153 202 6 0 1.723881 1.799731 -0.967957 203 6 0 0.694083 1.799731 2.607839 204 6 0 1.716862 1.799731 1.949183 205 6 0 2.934228 1.799731 -0.222555 206 6 0 5.395740 1.799731 1.213356 207 6 0 2.930058 1.799731 1.208299 208 6 0 4.161635 1.799731 -0.882692 209 6 0 5.400065 1.799731 -0.212430 210 6 0 4.153262 1.799731 1.875914 211 1 0 4.128367 1.799731 -1.964721 212 1 0 4.112777 1.799731 2.957634 213 6 0 6.668095 1.799731 -0.936867 214 6 0 9.126582 1.799731 -2.340232 215 6 0 7.889359 1.799731 -0.222172 216 6 0 6.709351 1.799731 -2.354438 217 6 0 7.896880 1.799731 -3.058416 218 6 0 9.100684 1.799731 -0.958963 219 1 0 5.784159 1.799731 -2.912182 220 1 0 10.043745 1.799731 -0.432137 221 6 0 6.658841 1.799731 1.946231 222 6 0 9.107708 1.799731 3.365938 223 6 0 6.690415 1.799731 3.363997 224 6 0 7.884797 1.799731 1.239701 225 6 0 9.091242 1.799731 1.984508 226 6 0 7.873129 1.799731 4.076081 227 1 0 5.761767 1.799731 3.915872 228 1 0 10.037896 1.799731 1.464070 229 8 0 10.249424 1.799731 -3.108075 230 8 0 8.012200 1.799731 -4.414495 231 6 0 6.822351 1.799731 -5.199815 232 1 0 6.219321 2.688543 -4.963404 233 1 0 6.219321 0.910919 -4.963404 234 6 0 7.240689 1.799731 -6.660036 235 1 0 7.839072 0.912444 -6.888716 236 1 0 7.839072 2.687018 -6.888716 237 1 0 6.355659 1.799731 -7.305564 238 6 0 11.519477 1.799731 -2.460950 239 1 0 11.610939 0.910871 -1.819635 240 1 0 11.610939 2.688591 -1.819635 241 6 0 12.583946 1.799731 -3.544410 242 1 0 13.581674 1.799731 -3.092147 243 1 0 12.488260 2.686988 -4.177817 244 1 0 12.488260 0.912474 -4.177817 245 8 0 7.979874 1.799731 5.432243 246 8 0 10.225532 1.799731 4.141150 247 6 0 6.784347 1.799731 6.210256 248 1 0 6.183111 0.910947 5.969795 249 1 0 6.183111 2.688515 5.969795 250 6 0 11.500405 1.799731 3.503822 251 1 0 11.597086 2.688636 2.863316 252 1 0 11.597086 0.910826 2.863316 253 6 0 12.556226 1.799731 4.595800 254 1 0 13.557574 1.799731 4.151607 255 1 0 12.455303 0.912495 5.228395 256 1 0 12.455303 2.686967 5.228395 257 6 0 7.192908 1.799731 7.673110 258 1 0 7.789612 0.912369 7.905960 259 1 0 6.303245 1.799731 8.312119 260 1 0 7.789612 2.687093 7.905960 261 8 0 -11.480426 1.799731 -4.432243 262 8 0 -13.726084 1.799731 -3.141151 263 8 0 -11.512752 1.799731 5.414495 264 8 0 -13.749977 1.799731 4.108074 265 6 0 -15.020029 1.799731 3.460950 266 1 0 -15.111492 0.910871 2.819635 267 1 0 -15.111492 2.688591 2.819635 268 6 0 -10.322904 1.799731 6.199815 269 1 0 -9.719874 0.910919 5.963404 270 1 0 -9.719874 2.688543 5.963404 271 6 0 -16.084499 1.799731 4.544410 272 1 0 -15.988813 0.912474 5.177817 273 1 0 -17.082226 1.799731 4.092147 274 1 0 -15.988813 2.686988 5.177817 275 6 0 -10.741242 1.799731 7.660036 276 1 0 -9.856211 1.799731 8.305564 277 1 0 -11.339624 0.912444 7.888716 278 1 0 -11.339624 2.687018 7.888716 279 6 0 -15.000957 1.799731 -2.503822 280 1 0 -15.097638 2.688636 -1.863317 281 1 0 -15.097638 0.910826 -1.863317 282 6 0 -16.056779 1.799731 -3.595801 283 1 0 -15.955856 2.686967 -4.228395 284 1 0 -17.058127 1.799731 -3.151607 285 1 0 -15.955856 0.912495 -4.228395 286 6 0 -10.284899 1.799731 -5.210256 287 1 0 -9.683663 0.910947 -4.969795 288 1 0 -9.683663 2.688515 -4.969795 289 6 0 -10.693460 1.799731 -6.673110 290 1 0 -9.803797 1.799731 -7.312119 291 1 0 -11.290164 2.687093 -6.905960 292 1 0 -11.290164 0.912369 -6.905960 293 8 0 -1.867664 1.799731 -5.801507 294 8 0 -1.632888 1.799731 6.801507 295 6 0 -2.819948 1.799731 7.593780 296 1 0 -3.423869 0.910989 7.360877 297 1 0 -3.423869 2.688473 7.360877 298 6 0 -2.395020 1.799731 9.051979 299 1 0 -1.796092 0.912167 9.278670 300 1 0 -3.277058 1.799731 9.701459 301 1 0 -1.796092 2.687295 9.278670 302 6 0 -0.680604 1.799731 -6.593780 303 1 0 -0.076683 2.688473 -6.360877 304 1 0 -0.076683 0.910989 -6.360877 305 6 0 -1.105532 1.799731 -8.051979 306 1 0 -0.223494 1.799731 -8.701459 307 1 0 -1.704460 2.687295 -8.278670 308 1 0 -1.704460 0.912167 -8.278670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 3.5 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754812 -1.799597 -2.890381 2 6 0 0.531676 -1.799597 -3.585913 3 6 0 0.536457 -1.799597 -4.988706 4 6 0 1.748212 -1.799597 -5.691665 5 6 0 2.963612 -1.799597 -5.002764 6 6 0 2.967717 -1.799597 -3.590662 7 6 0 4.197688 -1.799597 -2.870620 8 1 0 -4.112639 -1.799597 -3.207635 9 6 0 -4.153124 -1.799597 -2.125914 10 6 0 -4.161497 -1.799597 0.632692 11 6 0 -5.395602 -1.799597 -1.463356 12 6 0 -2.929919 -1.799597 -1.458299 13 6 0 -2.934090 -1.799597 -0.027445 14 6 0 -5.399927 -1.799597 -0.037570 15 1 0 -4.128229 -1.799597 1.714721 16 6 0 -6.658703 -1.799597 -2.196231 17 6 0 -9.107570 -1.799597 -3.615938 18 6 0 -6.690277 -1.799597 -3.613997 19 6 0 -7.884658 -1.799597 -1.489701 20 6 0 -9.091104 -1.799597 -2.234508 21 6 0 -7.872991 -1.799597 -4.326081 22 1 0 -5.761629 -1.799597 -4.165872 23 1 0 -10.037758 -1.799597 -1.714070 24 6 0 -7.889221 -1.799597 -0.027828 25 6 0 -7.896741 -1.799597 2.808416 26 6 0 -9.100546 -1.799597 0.708963 27 6 0 -6.667957 -1.799597 0.686867 28 6 0 -6.709213 -1.799597 2.104438 29 6 0 -9.126444 -1.799597 2.090232 30 1 0 -10.043607 -1.799597 0.182137 31 1 0 -5.784021 -1.799597 2.662182 32 6 0 -1.716724 -1.799597 -2.199183 33 6 0 -0.693945 -1.799597 -2.857839 34 6 0 -1.723743 -1.799597 0.717957 35 6 0 -0.696860 -1.799597 1.370620 36 6 0 0.533112 -1.799597 2.090662 37 6 0 2.964372 -1.799597 3.488706 38 6 0 0.537216 -1.799597 3.502764 39 6 0 1.746016 -1.799597 1.390381 40 6 0 2.969152 -1.799597 2.085913 41 6 0 1.752617 -1.799597 4.191665 42 1 0 -0.409812 -1.799597 4.027153 43 1 0 1.742573 -1.799597 0.308210 44 1 0 3.894084 -1.799597 4.046620 45 1 0 1.758256 -1.799597 -1.808210 46 1 0 -0.393255 -1.799597 -5.546620 47 1 0 3.910641 -1.799597 -5.527153 48 6 0 5.224572 -1.799597 -2.217957 49 6 0 4.194773 -1.799597 1.357839 50 6 0 5.217553 -1.799597 0.699183 51 6 0 6.434918 -1.799597 -1.472555 52 6 0 8.896431 -1.799597 -0.036644 53 6 0 6.430748 -1.799597 -0.041701 54 6 0 7.662325 -1.799597 -2.132692 55 6 0 8.900755 -1.799597 -1.462430 56 6 0 7.653952 -1.799597 0.625914 57 1 0 7.629057 -1.799597 -3.214721 58 1 0 7.613467 -1.799597 1.707635 59 6 0 10.168786 -1.799597 -2.186867 60 6 0 12.627272 -1.799597 -3.590232 61 6 0 11.390049 -1.799597 -1.472172 62 6 0 10.210041 -1.799597 -3.604438 63 6 0 11.397570 -1.799597 -4.308416 64 6 0 12.601374 -1.799597 -2.208963 65 1 0 9.284849 -1.799597 -4.162182 66 1 0 13.544435 -1.799597 -1.682137 67 6 0 10.159531 -1.799597 0.696231 68 6 0 12.608399 -1.799597 2.115939 69 6 0 10.191105 -1.799597 2.113997 70 6 0 11.385487 -1.799597 -0.010298 71 6 0 12.591933 -1.799597 0.734508 72 6 0 11.373819 -1.799597 2.826081 73 1 0 9.262458 -1.799597 2.665872 74 1 0 13.538587 -1.799597 0.214070 75 8 0 13.750115 -1.799597 -4.358074 76 8 0 11.512890 -1.799597 -5.664495 77 6 0 10.323042 -1.799597 -6.449815 78 1 0 9.720012 -0.910785 -6.213404 79 1 0 9.720012 -2.688409 -6.213404 80 6 0 10.741380 -1.799597 -7.910036 81 1 0 11.339762 -2.686884 -8.138716 82 1 0 11.339762 -0.912310 -8.138716 83 1 0 9.856349 -1.799597 -8.555564 84 6 0 15.020167 -1.799597 -3.710950 85 1 0 15.111630 -2.688457 -3.069635 86 1 0 15.111630 -0.910737 -3.069635 87 6 0 16.084637 -1.799597 -4.794410 88 1 0 17.082364 -1.799597 -4.342147 89 1 0 15.988951 -0.912340 -5.427817 90 1 0 15.988951 -2.686854 -5.427817 91 8 0 11.480564 -1.799597 4.182243 92 8 0 13.726222 -1.799597 2.891150 93 6 0 10.285037 -1.799597 4.960256 94 1 0 9.683801 -2.688381 4.719795 95 1 0 9.683801 -0.910813 4.719795 96 6 0 15.001096 -1.799597 2.253822 97 1 0 15.097777 -0.910692 1.613316 98 1 0 15.097777 -2.688502 1.613316 99 6 0 16.056917 -1.799597 3.345801 100 1 0 17.058265 -1.799597 2.901607 101 1 0 15.955994 -2.686833 3.978395 102 1 0 15.955994 -0.912361 3.978395 103 6 0 10.693598 -1.799597 6.423110 104 1 0 11.290302 -2.686959 6.655960 105 1 0 9.803935 -1.799597 7.062119 106 1 0 11.290302 -0.912235 6.655960 107 8 0 -7.979736 -1.799597 -5.682243 108 8 0 -10.225394 -1.799597 -4.391150 109 8 0 -8.012061 -1.799597 4.164495 110 8 0 -10.249286 -1.799597 2.858075 111 6 0 -11.519339 -1.799597 2.210950 112 1 0 -11.610801 -2.688457 1.569635 113 1 0 -11.610801 -0.910737 1.569635 114 6 0 -6.822213 -1.799597 4.949815 115 1 0 -6.219183 -2.688409 4.713404 116 1 0 -6.219183 -0.910785 4.713404 117 6 0 -12.583808 -1.799597 3.294410 118 1 0 -12.488122 -2.686854 3.927817 119 1 0 -13.581535 -1.799597 2.842147 120 1 0 -12.488122 -0.912340 3.927817 121 6 0 -7.240551 -1.799597 6.410036 122 1 0 -6.355521 -1.799597 7.055564 123 1 0 -7.838934 -2.686884 6.638716 124 1 0 -7.838934 -0.912310 6.638716 125 6 0 -11.500267 -1.799597 -3.753822 126 1 0 -11.596948 -0.910692 -3.113316 127 1 0 -11.596948 -2.688502 -3.113316 128 6 0 -12.556088 -1.799597 -4.845801 129 1 0 -12.455165 -0.912361 -5.478395 130 1 0 -13.557436 -1.799597 -4.401607 131 1 0 -12.455165 -2.686833 -5.478395 132 6 0 -6.784209 -1.799597 -6.460256 133 1 0 -6.182973 -2.688381 -6.219795 134 1 0 -6.182973 -0.910813 -6.219795 135 6 0 -7.192770 -1.799597 -7.923110 136 1 0 -6.303107 -1.799597 -8.562119 137 1 0 -7.789473 -0.912235 -8.155960 138 1 0 -7.789473 -2.686959 -8.155960 139 8 0 1.633026 -1.799597 -7.051507 140 8 0 1.867802 -1.799597 5.551507 141 6 0 0.680742 -1.799597 6.343780 142 1 0 0.076821 -2.688339 6.110877 143 1 0 0.076821 -0.910855 6.110877 144 6 0 1.105670 -1.799597 7.801979 145 1 0 1.704598 -2.687161 8.028670 146 1 0 0.223632 -1.799597 8.451459 147 1 0 1.704598 -0.912033 8.028670 148 6 0 2.820087 -1.799597 -7.843780 149 1 0 3.424008 -0.910855 -7.610877 150 1 0 3.424008 -2.688339 -7.610877 151 6 0 2.395158 -1.799597 -9.301979 152 1 0 3.277196 -1.799597 -9.951459 153 1 0 1.796230 -0.912033 -9.528670 154 1 0 1.796230 -2.687161 -9.528670 155 6 0 -1.746016 1.799597 -1.390381 156 6 0 -2.969152 1.799597 -2.085913 157 6 0 -2.964372 1.799597 -3.488706 158 6 0 -1.752617 1.799597 -4.191665 159 6 0 -0.537216 1.799597 -3.502764 160 6 0 -0.533112 1.799597 -2.090662 161 6 0 0.696860 1.799597 -1.370620 162 1 0 -7.613467 1.799597 -1.707635 163 6 0 -7.653952 1.799597 -0.625914 164 6 0 -7.662325 1.799597 2.132692 165 6 0 -8.896431 1.799597 0.036644 166 6 0 -6.430748 1.799597 0.041701 167 6 0 -6.434918 1.799597 1.472555 168 6 0 -8.900755 1.799597 1.462430 169 1 0 -7.629057 1.799597 3.214721 170 6 0 -10.159531 1.799597 -0.696231 171 6 0 -12.608399 1.799597 -2.115939 172 6 0 -10.191105 1.799597 -2.113997 173 6 0 -11.385487 1.799597 0.010298 174 6 0 -12.591933 1.799597 -0.734508 175 6 0 -11.373819 1.799597 -2.826081 176 1 0 -9.262458 1.799597 -2.665872 177 1 0 -13.538587 1.799597 -0.214070 178 6 0 -11.390049 1.799597 1.472172 179 6 0 -11.397570 1.799597 4.308416 180 6 0 -12.601374 1.799597 2.208963 181 6 0 -10.168786 1.799597 2.186867 182 6 0 -10.210041 1.799597 3.604438 183 6 0 -12.627272 1.799597 3.590232 184 1 0 -13.544435 1.799597 1.682137 185 1 0 -9.284849 1.799597 4.162182 186 6 0 -5.217553 1.799597 -0.699183 187 6 0 -4.194773 1.799597 -1.357839 188 6 0 -5.224572 1.799597 2.217957 189 6 0 -4.197688 1.799597 2.870620 190 6 0 -2.967717 1.799597 3.590662 191 6 0 -0.536457 1.799597 4.988706 192 6 0 -2.963612 1.799597 5.002764 193 6 0 -1.754812 1.799597 2.890381 194 6 0 -0.531676 1.799597 3.585913 195 6 0 -1.748212 1.799597 5.691665 196 1 0 -3.910641 1.799597 5.527153 197 1 0 -1.758256 1.799597 1.808210 198 1 0 0.393255 1.799597 5.546620 199 1 0 -1.742573 1.799597 -0.308210 200 1 0 -3.894084 1.799597 -4.046620 201 1 0 0.409812 1.799597 -4.027153 202 6 0 1.723743 1.799597 -0.717957 203 6 0 0.693945 1.799597 2.857839 204 6 0 1.716724 1.799597 2.199183 205 6 0 2.934090 1.799597 0.027445 206 6 0 5.395602 1.799597 1.463356 207 6 0 2.929919 1.799597 1.458299 208 6 0 4.161497 1.799597 -0.632692 209 6 0 5.399927 1.799597 0.037570 210 6 0 4.153124 1.799597 2.125914 211 1 0 4.128229 1.799597 -1.714721 212 1 0 4.112639 1.799597 3.207635 213 6 0 6.667957 1.799597 -0.686867 214 6 0 9.126444 1.799597 -2.090232 215 6 0 7.889221 1.799597 0.027828 216 6 0 6.709213 1.799597 -2.104438 217 6 0 7.896741 1.799597 -2.808416 218 6 0 9.100546 1.799597 -0.708963 219 1 0 5.784021 1.799597 -2.662182 220 1 0 10.043607 1.799597 -0.182137 221 6 0 6.658703 1.799597 2.196231 222 6 0 9.107570 1.799597 3.615938 223 6 0 6.690277 1.799597 3.613997 224 6 0 7.884658 1.799597 1.489701 225 6 0 9.091104 1.799597 2.234508 226 6 0 7.872991 1.799597 4.326081 227 1 0 5.761629 1.799597 4.165872 228 1 0 10.037758 1.799597 1.714070 229 8 0 10.249286 1.799597 -2.858075 230 8 0 8.012061 1.799597 -4.164495 231 6 0 6.822213 1.799597 -4.949815 232 1 0 6.219183 2.688409 -4.713404 233 1 0 6.219183 0.910785 -4.713404 234 6 0 7.240551 1.799597 -6.410036 235 1 0 7.838934 0.912310 -6.638716 236 1 0 7.838934 2.686884 -6.638716 237 1 0 6.355521 1.799597 -7.055564 238 6 0 11.519339 1.799597 -2.210950 239 1 0 11.610801 0.910737 -1.569635 240 1 0 11.610801 2.688457 -1.569635 241 6 0 12.583808 1.799597 -3.294410 242 1 0 13.581535 1.799597 -2.842147 243 1 0 12.488122 2.686854 -3.927817 244 1 0 12.488122 0.912340 -3.927817 245 8 0 7.979736 1.799597 5.682243 246 8 0 10.225394 1.799597 4.391150 247 6 0 6.784209 1.799597 6.460256 248 1 0 6.182973 0.910813 6.219795 249 1 0 6.182973 2.688381 6.219795 250 6 0 11.500267 1.799597 3.753822 251 1 0 11.596948 2.688502 3.113316 252 1 0 11.596948 0.910692 3.113316 253 6 0 12.556088 1.799597 4.845801 254 1 0 13.557436 1.799597 4.401607 255 1 0 12.455165 0.912361 5.478395 256 1 0 12.455165 2.686833 5.478395 257 6 0 7.192770 1.799597 7.923110 258 1 0 7.789473 0.912235 8.155960 259 1 0 6.303107 1.799597 8.562119 260 1 0 7.789473 2.686959 8.155960 261 8 0 -11.480564 1.799597 -4.182243 262 8 0 -13.726222 1.799597 -2.891150 263 8 0 -11.512890 1.799597 5.664495 264 8 0 -13.750115 1.799597 4.358074 265 6 0 -15.020167 1.799597 3.710950 266 1 0 -15.111630 0.910737 3.069635 267 1 0 -15.111630 2.688457 3.069635 268 6 0 -10.323042 1.799597 6.449815 269 1 0 -9.720012 0.910785 6.213404 270 1 0 -9.720012 2.688409 6.213404 271 6 0 -16.084637 1.799597 4.794410 272 1 0 -15.988951 0.912340 5.427817 273 1 0 -17.082364 1.799597 4.342147 274 1 0 -15.988951 2.686854 5.427817 275 6 0 -10.741380 1.799597 7.910036 276 1 0 -9.856349 1.799597 8.555564 277 1 0 -11.339762 0.912310 8.138716 278 1 0 -11.339762 2.686884 8.138716 279 6 0 -15.001096 1.799597 -2.253822 280 1 0 -15.097777 2.688502 -1.613316 281 1 0 -15.097777 0.910692 -1.613316 282 6 0 -16.056917 1.799597 -3.345801 283 1 0 -15.955994 2.686833 -3.978395 284 1 0 -17.058265 1.799597 -2.901607 285 1 0 -15.955994 0.912361 -3.978395 286 6 0 -10.285037 1.799597 -4.960256 287 1 0 -9.683801 0.910813 -4.719795 288 1 0 -9.683801 2.688381 -4.719795 289 6 0 -10.693598 1.799597 -6.423110 290 1 0 -9.803935 1.799597 -7.062119 291 1 0 -11.290302 2.686959 -6.655960 292 1 0 -11.290302 0.912235 -6.655960 293 8 0 -1.867802 1.799597 -5.551507 294 8 0 -1.633026 1.799597 7.051507 295 6 0 -2.820087 1.799597 7.843780 296 1 0 -3.424008 0.910855 7.610877 297 1 0 -3.424008 2.688339 7.610877 298 6 0 -2.395158 1.799597 9.301979 299 1 0 -1.796230 0.912033 9.528670 300 1 0 -3.277196 1.799597 9.951459 301 1 0 -1.796230 2.687161 9.528670 302 6 0 -0.680742 1.799597 -6.343780 303 1 0 -0.076821 2.688339 -6.110877 304 1 0 -0.076821 0.910855 -6.110877 305 6 0 -1.105670 1.799597 -7.801979 306 1 0 -0.223632 1.799597 -8.451459 307 1 0 -1.704598 2.687161 -8.028670 308 1 0 -1.704598 0.912033 -8.028670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 3.5 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754950 -1.799463 -3.140381 2 6 0 0.531814 -1.799463 -3.835913 3 6 0 0.536595 -1.799463 -5.238706 4 6 0 1.748350 -1.799463 -5.941665 5 6 0 2.963750 -1.799463 -5.252764 6 6 0 2.967855 -1.799463 -3.840662 7 6 0 4.197827 -1.799463 -3.120620 8 1 0 -4.112501 -1.799463 -3.457635 9 6 0 -4.152985 -1.799463 -2.375914 10 6 0 -4.161359 -1.799463 0.382692 11 6 0 -5.395464 -1.799463 -1.713356 12 6 0 -2.929781 -1.799463 -1.708299 13 6 0 -2.933951 -1.799463 -0.277445 14 6 0 -5.399788 -1.799463 -0.287570 15 1 0 -4.128090 -1.799463 1.464721 16 6 0 -6.658565 -1.799463 -2.446231 17 6 0 -9.107432 -1.799463 -3.865939 18 6 0 -6.690138 -1.799463 -3.863997 19 6 0 -7.884520 -1.799463 -1.739702 20 6 0 -9.090966 -1.799463 -2.484508 21 6 0 -7.872852 -1.799463 -4.576081 22 1 0 -5.761491 -1.799463 -4.415872 23 1 0 -10.037620 -1.799463 -1.964070 24 6 0 -7.889083 -1.799463 -0.277828 25 6 0 -7.896603 -1.799463 2.558416 26 6 0 -9.100408 -1.799463 0.458963 27 6 0 -6.667819 -1.799463 0.436867 28 6 0 -6.709075 -1.799463 1.854438 29 6 0 -9.126305 -1.799463 1.840231 30 1 0 -10.043469 -1.799463 -0.067863 31 1 0 -5.783883 -1.799463 2.412182 32 6 0 -1.716586 -1.799463 -2.449183 33 6 0 -0.693807 -1.799463 -3.107840 34 6 0 -1.723605 -1.799463 0.467957 35 6 0 -0.696722 -1.799463 1.120620 36 6 0 0.533250 -1.799463 1.840662 37 6 0 2.964510 -1.799463 3.238706 38 6 0 0.537354 -1.799463 3.252764 39 6 0 1.746155 -1.799463 1.140381 40 6 0 2.969290 -1.799463 1.835913 41 6 0 1.752755 -1.799463 3.941665 42 1 0 -0.409674 -1.799463 3.777153 43 1 0 1.742711 -1.799463 0.058210 44 1 0 3.894222 -1.799463 3.796620 45 1 0 1.758394 -1.799463 -2.058210 46 1 0 -0.393117 -1.799463 -5.796620 47 1 0 3.910779 -1.799463 -5.777153 48 6 0 5.224710 -1.799463 -2.467957 49 6 0 4.194911 -1.799463 1.107839 50 6 0 5.217691 -1.799463 0.449183 51 6 0 6.435056 -1.799463 -1.722555 52 6 0 8.896569 -1.799463 -0.286644 53 6 0 6.430886 -1.799463 -0.291701 54 6 0 7.662463 -1.799463 -2.382692 55 6 0 8.900893 -1.799463 -1.712430 56 6 0 7.654090 -1.799463 0.375914 57 1 0 7.629195 -1.799463 -3.464721 58 1 0 7.613605 -1.799463 1.457634 59 6 0 10.168924 -1.799463 -2.436867 60 6 0 12.627410 -1.799463 -3.840232 61 6 0 11.390187 -1.799463 -1.722173 62 6 0 10.210179 -1.799463 -3.854438 63 6 0 11.397708 -1.799463 -4.558416 64 6 0 12.601513 -1.799463 -2.458963 65 1 0 9.284988 -1.799463 -4.412182 66 1 0 13.544574 -1.799463 -1.932137 67 6 0 10.159669 -1.799463 0.446231 68 6 0 12.608537 -1.799463 1.865938 69 6 0 10.191243 -1.799463 1.863997 70 6 0 11.385625 -1.799463 -0.260299 71 6 0 12.592071 -1.799463 0.484508 72 6 0 11.373957 -1.799463 2.576081 73 1 0 9.262596 -1.799463 2.415872 74 1 0 13.538725 -1.799463 -0.035930 75 8 0 13.750253 -1.799463 -4.608075 76 8 0 11.513028 -1.799463 -5.914495 77 6 0 10.323180 -1.799463 -6.699815 78 1 0 9.720150 -0.910651 -6.463404 79 1 0 9.720150 -2.688275 -6.463404 80 6 0 10.741518 -1.799463 -8.160036 81 1 0 11.339900 -2.686750 -8.388716 82 1 0 11.339900 -0.912176 -8.388716 83 1 0 9.856487 -1.799463 -8.805564 84 6 0 15.020305 -1.799463 -3.960950 85 1 0 15.111768 -2.688323 -3.319635 86 1 0 15.111768 -0.910603 -3.319635 87 6 0 16.084775 -1.799463 -5.044410 88 1 0 17.082502 -1.799463 -4.592147 89 1 0 15.989089 -0.912206 -5.677817 90 1 0 15.989089 -2.686720 -5.677817 91 8 0 11.480702 -1.799463 3.932243 92 8 0 13.726360 -1.799463 2.641150 93 6 0 10.285175 -1.799463 4.710256 94 1 0 9.683940 -2.688247 4.469795 95 1 0 9.683940 -0.910679 4.469795 96 6 0 15.001234 -1.799463 2.003822 97 1 0 15.097915 -0.910558 1.363316 98 1 0 15.097915 -2.688368 1.363316 99 6 0 16.057055 -1.799463 3.095800 100 1 0 17.058403 -1.799463 2.651607 101 1 0 15.956132 -2.686699 3.728395 102 1 0 15.956132 -0.912227 3.728395 103 6 0 10.693736 -1.799463 6.173110 104 1 0 11.290440 -2.686825 6.405960 105 1 0 9.804073 -1.799463 6.812119 106 1 0 11.290440 -0.912101 6.405960 107 8 0 -7.979598 -1.799463 -5.932243 108 8 0 -10.225256 -1.799463 -4.641151 109 8 0 -8.011923 -1.799463 3.914495 110 8 0 -10.249148 -1.799463 2.608074 111 6 0 -11.519200 -1.799463 1.960950 112 1 0 -11.610663 -2.688323 1.319635 113 1 0 -11.610663 -0.910603 1.319635 114 6 0 -6.822075 -1.799463 4.699815 115 1 0 -6.219045 -2.688275 4.463404 116 1 0 -6.219045 -0.910651 4.463404 117 6 0 -12.583670 -1.799463 3.044409 118 1 0 -12.487984 -2.686720 3.677817 119 1 0 -13.581397 -1.799463 2.592147 120 1 0 -12.487984 -0.912206 3.677817 121 6 0 -7.240413 -1.799463 6.160035 122 1 0 -6.355383 -1.799463 6.805564 123 1 0 -7.838796 -2.686750 6.388716 124 1 0 -7.838796 -0.912176 6.388716 125 6 0 -11.500129 -1.799463 -4.003822 126 1 0 -11.596810 -0.910558 -3.363317 127 1 0 -11.596810 -2.688368 -3.363317 128 6 0 -12.555950 -1.799463 -5.095801 129 1 0 -12.455027 -0.912227 -5.728395 130 1 0 -13.557298 -1.799463 -4.651607 131 1 0 -12.455027 -2.686699 -5.728395 132 6 0 -6.784071 -1.799463 -6.710256 133 1 0 -6.182835 -2.688247 -6.469795 134 1 0 -6.182835 -0.910679 -6.469795 135 6 0 -7.192632 -1.799463 -8.173110 136 1 0 -6.302969 -1.799463 -8.812119 137 1 0 -7.789335 -0.912101 -8.405960 138 1 0 -7.789335 -2.686825 -8.405960 139 8 0 1.633164 -1.799463 -7.301507 140 8 0 1.867940 -1.799463 5.301507 141 6 0 0.680880 -1.799463 6.093780 142 1 0 0.076959 -2.688205 5.860877 143 1 0 0.076959 -0.910721 5.860877 144 6 0 1.105809 -1.799463 7.551978 145 1 0 1.704737 -2.687027 7.778670 146 1 0 0.223770 -1.799463 8.201459 147 1 0 1.704737 -0.911899 7.778670 148 6 0 2.820225 -1.799463 -8.093780 149 1 0 3.424146 -0.910721 -7.860877 150 1 0 3.424146 -2.688205 -7.860877 151 6 0 2.395296 -1.799463 -9.551979 152 1 0 3.277334 -1.799463 -10.201459 153 1 0 1.796368 -0.911899 -9.778670 154 1 0 1.796368 -2.687027 -9.778670 155 6 0 -1.746155 1.799463 -1.140381 156 6 0 -2.969290 1.799463 -1.835913 157 6 0 -2.964510 1.799463 -3.238706 158 6 0 -1.752755 1.799463 -3.941665 159 6 0 -0.537354 1.799463 -3.252764 160 6 0 -0.533250 1.799463 -1.840662 161 6 0 0.696722 1.799463 -1.120620 162 1 0 -7.613605 1.799463 -1.457634 163 6 0 -7.654090 1.799463 -0.375914 164 6 0 -7.662463 1.799463 2.382692 165 6 0 -8.896569 1.799463 0.286644 166 6 0 -6.430886 1.799463 0.291701 167 6 0 -6.435056 1.799463 1.722555 168 6 0 -8.900893 1.799463 1.712430 169 1 0 -7.629195 1.799463 3.464721 170 6 0 -10.159669 1.799463 -0.446231 171 6 0 -12.608537 1.799463 -1.865938 172 6 0 -10.191243 1.799463 -1.863997 173 6 0 -11.385625 1.799463 0.260299 174 6 0 -12.592071 1.799463 -0.484508 175 6 0 -11.373957 1.799463 -2.576081 176 1 0 -9.262596 1.799463 -2.415872 177 1 0 -13.538725 1.799463 0.035930 178 6 0 -11.390187 1.799463 1.722173 179 6 0 -11.397708 1.799463 4.558416 180 6 0 -12.601513 1.799463 2.458963 181 6 0 -10.168924 1.799463 2.436867 182 6 0 -10.210179 1.799463 3.854438 183 6 0 -12.627410 1.799463 3.840232 184 1 0 -13.544574 1.799463 1.932137 185 1 0 -9.284988 1.799463 4.412182 186 6 0 -5.217691 1.799463 -0.449183 187 6 0 -4.194911 1.799463 -1.107839 188 6 0 -5.224710 1.799463 2.467957 189 6 0 -4.197827 1.799463 3.120620 190 6 0 -2.967855 1.799463 3.840662 191 6 0 -0.536595 1.799463 5.238706 192 6 0 -2.963750 1.799463 5.252764 193 6 0 -1.754950 1.799463 3.140381 194 6 0 -0.531814 1.799463 3.835913 195 6 0 -1.748350 1.799463 5.941665 196 1 0 -3.910779 1.799463 5.777153 197 1 0 -1.758394 1.799463 2.058210 198 1 0 0.393117 1.799463 5.796620 199 1 0 -1.742711 1.799463 -0.058210 200 1 0 -3.894222 1.799463 -3.796620 201 1 0 0.409674 1.799463 -3.777153 202 6 0 1.723605 1.799463 -0.467957 203 6 0 0.693807 1.799463 3.107840 204 6 0 1.716586 1.799463 2.449183 205 6 0 2.933951 1.799463 0.277445 206 6 0 5.395464 1.799463 1.713356 207 6 0 2.929781 1.799463 1.708299 208 6 0 4.161359 1.799463 -0.382692 209 6 0 5.399788 1.799463 0.287570 210 6 0 4.152985 1.799463 2.375914 211 1 0 4.128090 1.799463 -1.464721 212 1 0 4.112501 1.799463 3.457635 213 6 0 6.667819 1.799463 -0.436867 214 6 0 9.126305 1.799463 -1.840231 215 6 0 7.889083 1.799463 0.277828 216 6 0 6.709075 1.799463 -1.854438 217 6 0 7.896603 1.799463 -2.558416 218 6 0 9.100408 1.799463 -0.458963 219 1 0 5.783883 1.799463 -2.412182 220 1 0 10.043469 1.799463 0.067863 221 6 0 6.658565 1.799463 2.446231 222 6 0 9.107432 1.799463 3.865939 223 6 0 6.690138 1.799463 3.863997 224 6 0 7.884520 1.799463 1.739702 225 6 0 9.090966 1.799463 2.484508 226 6 0 7.872852 1.799463 4.576081 227 1 0 5.761491 1.799463 4.415872 228 1 0 10.037620 1.799463 1.964070 229 8 0 10.249148 1.799463 -2.608074 230 8 0 8.011923 1.799463 -3.914495 231 6 0 6.822075 1.799463 -4.699815 232 1 0 6.219045 2.688275 -4.463404 233 1 0 6.219045 0.910651 -4.463404 234 6 0 7.240413 1.799463 -6.160035 235 1 0 7.838796 0.912176 -6.388716 236 1 0 7.838796 2.686750 -6.388716 237 1 0 6.355383 1.799463 -6.805564 238 6 0 11.519200 1.799463 -1.960950 239 1 0 11.610663 0.910603 -1.319635 240 1 0 11.610663 2.688323 -1.319635 241 6 0 12.583670 1.799463 -3.044409 242 1 0 13.581397 1.799463 -2.592147 243 1 0 12.487984 2.686720 -3.677817 244 1 0 12.487984 0.912206 -3.677817 245 8 0 7.979598 1.799463 5.932243 246 8 0 10.225256 1.799463 4.641151 247 6 0 6.784071 1.799463 6.710256 248 1 0 6.182835 0.910679 6.469795 249 1 0 6.182835 2.688247 6.469795 250 6 0 11.500129 1.799463 4.003822 251 1 0 11.596810 2.688368 3.363317 252 1 0 11.596810 0.910558 3.363317 253 6 0 12.555950 1.799463 5.095801 254 1 0 13.557298 1.799463 4.651607 255 1 0 12.455027 0.912227 5.728395 256 1 0 12.455027 2.686699 5.728395 257 6 0 7.192632 1.799463 8.173110 258 1 0 7.789335 0.912101 8.405960 259 1 0 6.302969 1.799463 8.812119 260 1 0 7.789335 2.686825 8.405960 261 8 0 -11.480702 1.799463 -3.932243 262 8 0 -13.726360 1.799463 -2.641150 263 8 0 -11.513028 1.799463 5.914495 264 8 0 -13.750253 1.799463 4.608075 265 6 0 -15.020305 1.799463 3.960950 266 1 0 -15.111768 0.910603 3.319635 267 1 0 -15.111768 2.688323 3.319635 268 6 0 -10.323180 1.799463 6.699815 269 1 0 -9.720150 0.910651 6.463404 270 1 0 -9.720150 2.688275 6.463404 271 6 0 -16.084775 1.799463 5.044410 272 1 0 -15.989089 0.912206 5.677817 273 1 0 -17.082502 1.799463 4.592147 274 1 0 -15.989089 2.686720 5.677817 275 6 0 -10.741518 1.799463 8.160036 276 1 0 -9.856487 1.799463 8.805564 277 1 0 -11.339900 0.912176 8.388716 278 1 0 -11.339900 2.686750 8.388716 279 6 0 -15.001234 1.799463 -2.003822 280 1 0 -15.097915 2.688368 -1.363316 281 1 0 -15.097915 0.910558 -1.363316 282 6 0 -16.057055 1.799463 -3.095800 283 1 0 -15.956132 2.686699 -3.728395 284 1 0 -17.058403 1.799463 -2.651607 285 1 0 -15.956132 0.912227 -3.728395 286 6 0 -10.285175 1.799463 -4.710256 287 1 0 -9.683940 0.910679 -4.469795 288 1 0 -9.683940 2.688247 -4.469795 289 6 0 -10.693736 1.799463 -6.173110 290 1 0 -9.804073 1.799463 -6.812119 291 1 0 -11.290440 2.686825 -6.405960 292 1 0 -11.290440 0.912101 -6.405960 293 8 0 -1.867940 1.799463 -5.301507 294 8 0 -1.633164 1.799463 7.301507 295 6 0 -2.820225 1.799463 8.093780 296 1 0 -3.424146 0.910721 7.860877 297 1 0 -3.424146 2.688205 7.860877 298 6 0 -2.395296 1.799463 9.551979 299 1 0 -1.796368 0.911899 9.778670 300 1 0 -3.277334 1.799463 10.201459 301 1 0 -1.796368 2.687027 9.778670 302 6 0 -0.680880 1.799463 -6.093780 303 1 0 -0.076959 2.688205 -5.860877 304 1 0 -0.076959 0.910721 -5.860877 305 6 0 -1.105809 1.799463 -7.551978 306 1 0 -0.223770 1.799463 -8.201459 307 1 0 -1.704737 2.687027 -7.778670 308 1 0 -1.704737 0.911899 -7.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 3.5 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755088 -1.799329 -3.390381 2 6 0 0.531952 -1.799329 -4.085913 3 6 0 0.536733 -1.799329 -5.488706 4 6 0 1.748488 -1.799329 -6.191665 5 6 0 2.963888 -1.799329 -5.502764 6 6 0 2.967992 -1.799329 -4.090662 7 6 0 4.197964 -1.799329 -3.370620 8 1 0 -4.112363 -1.799329 -3.707634 9 6 0 -4.152848 -1.799329 -2.625914 10 6 0 -4.161221 -1.799329 0.132692 11 6 0 -5.395326 -1.799329 -1.963356 12 6 0 -2.929644 -1.799329 -1.958299 13 6 0 -2.933814 -1.799329 -0.527445 14 6 0 -5.399651 -1.799329 -0.537570 15 1 0 -4.127953 -1.799329 1.214721 16 6 0 -6.658427 -1.799329 -2.696231 17 6 0 -9.107295 -1.799329 -4.115938 18 6 0 -6.690001 -1.799329 -4.113996 19 6 0 -7.884383 -1.799329 -1.989701 20 6 0 -9.090829 -1.799329 -2.734508 21 6 0 -7.872715 -1.799329 -4.826081 22 1 0 -5.761353 -1.799329 -4.665872 23 1 0 -10.037482 -1.799329 -2.214070 24 6 0 -7.888945 -1.799329 -0.527827 25 6 0 -7.896466 -1.799329 2.308416 26 6 0 -9.100270 -1.799329 0.208963 27 6 0 -6.667681 -1.799329 0.186867 28 6 0 -6.708937 -1.799329 1.604438 29 6 0 -9.126168 -1.799329 1.590232 30 1 0 -10.043331 -1.799329 -0.317863 31 1 0 -5.783745 -1.799329 2.162182 32 6 0 -1.716448 -1.799329 -2.699183 33 6 0 -0.693669 -1.799329 -3.357839 34 6 0 -1.723467 -1.799329 0.217957 35 6 0 -0.696584 -1.799329 0.870620 36 6 0 0.533388 -1.799329 1.590662 37 6 0 2.964648 -1.799329 2.988706 38 6 0 0.537492 -1.799329 3.002764 39 6 0 1.746292 -1.799329 0.890381 40 6 0 2.969428 -1.799329 1.585913 41 6 0 1.752892 -1.799329 3.691665 42 1 0 -0.409537 -1.799329 3.527153 43 1 0 1.742849 -1.799329 -0.191790 44 1 0 3.894359 -1.799329 3.546620 45 1 0 1.758531 -1.799329 -2.308210 46 1 0 -0.392979 -1.799329 -6.046620 47 1 0 3.910917 -1.799329 -6.027153 48 6 0 5.224847 -1.799329 -2.717957 49 6 0 4.195049 -1.799329 0.857840 50 6 0 5.217828 -1.799329 0.199183 51 6 0 6.435194 -1.799329 -1.972555 52 6 0 8.896706 -1.799329 -0.536644 53 6 0 6.431024 -1.799329 -0.541701 54 6 0 7.662601 -1.799329 -2.632692 55 6 0 8.901031 -1.799329 -1.962430 56 6 0 7.654228 -1.799329 0.125914 57 1 0 7.629333 -1.799329 -3.714721 58 1 0 7.613743 -1.799329 1.207635 59 6 0 10.169061 -1.799329 -2.686867 60 6 0 12.627548 -1.799329 -4.090231 61 6 0 11.390325 -1.799329 -1.972172 62 6 0 10.210317 -1.799329 -4.104438 63 6 0 11.397846 -1.799329 -4.808415 64 6 0 12.601650 -1.799329 -2.708963 65 1 0 9.285125 -1.799329 -4.662182 66 1 0 13.544711 -1.799329 -2.182137 67 6 0 10.159807 -1.799329 0.196231 68 6 0 12.608675 -1.799329 1.615939 69 6 0 10.191381 -1.799329 1.613997 70 6 0 11.385763 -1.799329 -0.510298 71 6 0 12.592209 -1.799329 0.234508 72 6 0 11.374095 -1.799329 2.326081 73 1 0 9.262734 -1.799329 2.165872 74 1 0 13.538862 -1.799329 -0.285930 75 8 0 13.750391 -1.799329 -4.858074 76 8 0 11.513166 -1.799329 -6.164495 77 6 0 10.323318 -1.799329 -6.949815 78 1 0 9.720288 -0.910517 -6.713404 79 1 0 9.720288 -2.688141 -6.713404 80 6 0 10.741655 -1.799329 -8.410035 81 1 0 11.340038 -2.686616 -8.638716 82 1 0 11.340038 -0.912042 -8.638716 83 1 0 9.856625 -1.799329 -9.055564 84 6 0 15.020443 -1.799329 -4.210950 85 1 0 15.111906 -2.688189 -3.569635 86 1 0 15.111906 -0.910469 -3.569635 87 6 0 16.084913 -1.799329 -5.294409 88 1 0 17.082640 -1.799329 -4.842147 89 1 0 15.989227 -0.912072 -5.927817 90 1 0 15.989227 -2.686586 -5.927817 91 8 0 11.480840 -1.799329 3.682243 92 8 0 13.726498 -1.799329 2.391151 93 6 0 10.285313 -1.799329 4.460256 94 1 0 9.684077 -2.688113 4.219795 95 1 0 9.684077 -0.910545 4.219795 96 6 0 15.001371 -1.799329 1.753822 97 1 0 15.098052 -0.910424 1.113317 98 1 0 15.098052 -2.688234 1.113317 99 6 0 16.057192 -1.799329 2.845801 100 1 0 17.058541 -1.799329 2.401607 101 1 0 15.956269 -2.686565 3.478395 102 1 0 15.956269 -0.912093 3.478395 103 6 0 10.693874 -1.799329 5.923110 104 1 0 11.290578 -2.686691 6.155960 105 1 0 9.804211 -1.799329 6.562119 106 1 0 11.290578 -0.911967 6.155960 107 8 0 -7.979460 -1.799329 -6.182243 108 8 0 -10.225118 -1.799329 -4.891150 109 8 0 -8.011786 -1.799329 3.664495 110 8 0 -10.249011 -1.799329 2.358075 111 6 0 -11.519063 -1.799329 1.710950 112 1 0 -11.610526 -2.688189 1.069635 113 1 0 -11.610526 -0.910469 1.069635 114 6 0 -6.821937 -1.799329 4.449815 115 1 0 -6.218908 -2.688141 4.213404 116 1 0 -6.218908 -0.910517 4.213404 117 6 0 -12.583533 -1.799329 2.794410 118 1 0 -12.487846 -2.686586 3.427817 119 1 0 -13.581260 -1.799329 2.342148 120 1 0 -12.487846 -0.912072 3.427817 121 6 0 -7.240275 -1.799329 5.910036 122 1 0 -6.355245 -1.799329 6.555564 123 1 0 -7.838658 -2.686616 6.138716 124 1 0 -7.838658 -0.912042 6.138716 125 6 0 -11.499991 -1.799329 -4.253822 126 1 0 -11.596672 -0.910424 -3.613316 127 1 0 -11.596672 -2.688234 -3.613316 128 6 0 -12.555812 -1.799329 -5.345800 129 1 0 -12.454889 -0.912093 -5.978395 130 1 0 -13.557160 -1.799329 -4.901607 131 1 0 -12.454889 -2.686565 -5.978395 132 6 0 -6.783933 -1.799329 -6.960256 133 1 0 -6.182697 -2.688113 -6.719795 134 1 0 -6.182697 -0.910545 -6.719795 135 6 0 -7.192494 -1.799329 -8.423109 136 1 0 -6.302831 -1.799329 -9.062119 137 1 0 -7.789198 -0.911967 -8.655960 138 1 0 -7.789198 -2.686691 -8.655960 139 8 0 1.633302 -1.799329 -7.551507 140 8 0 1.868078 -1.799329 5.051507 141 6 0 0.681018 -1.799329 5.843780 142 1 0 0.077097 -2.688071 5.610877 143 1 0 0.077097 -0.910587 5.610877 144 6 0 1.105946 -1.799329 7.301979 145 1 0 1.704874 -2.686893 7.528670 146 1 0 0.223908 -1.799329 7.951459 147 1 0 1.704874 -0.911765 7.528670 148 6 0 2.820362 -1.799329 -8.343780 149 1 0 3.424283 -0.910587 -8.110877 150 1 0 3.424283 -2.688071 -8.110877 151 6 0 2.395434 -1.799329 -9.801978 152 1 0 3.277472 -1.799329 -10.451459 153 1 0 1.796506 -0.911765 -10.028669 154 1 0 1.796506 -2.686893 -10.028669 155 6 0 -1.746292 1.799329 -0.890381 156 6 0 -2.969428 1.799329 -1.585913 157 6 0 -2.964648 1.799329 -2.988706 158 6 0 -1.752892 1.799329 -3.691665 159 6 0 -0.537492 1.799329 -3.002764 160 6 0 -0.533388 1.799329 -1.590662 161 6 0 0.696584 1.799329 -0.870620 162 1 0 -7.613743 1.799329 -1.207635 163 6 0 -7.654228 1.799329 -0.125914 164 6 0 -7.662601 1.799329 2.632692 165 6 0 -8.896706 1.799329 0.536644 166 6 0 -6.431024 1.799329 0.541701 167 6 0 -6.435194 1.799329 1.972555 168 6 0 -8.901031 1.799329 1.962430 169 1 0 -7.629333 1.799329 3.714721 170 6 0 -10.159807 1.799329 -0.196231 171 6 0 -12.608675 1.799329 -1.615939 172 6 0 -10.191381 1.799329 -1.613997 173 6 0 -11.385763 1.799329 0.510298 174 6 0 -12.592209 1.799329 -0.234508 175 6 0 -11.374095 1.799329 -2.326081 176 1 0 -9.262734 1.799329 -2.165872 177 1 0 -13.538862 1.799329 0.285930 178 6 0 -11.390325 1.799329 1.972172 179 6 0 -11.397846 1.799329 4.808415 180 6 0 -12.601650 1.799329 2.708963 181 6 0 -10.169061 1.799329 2.686867 182 6 0 -10.210317 1.799329 4.104438 183 6 0 -12.627548 1.799329 4.090231 184 1 0 -13.544711 1.799329 2.182137 185 1 0 -9.285125 1.799329 4.662182 186 6 0 -5.217828 1.799329 -0.199183 187 6 0 -4.195049 1.799329 -0.857840 188 6 0 -5.224847 1.799329 2.717957 189 6 0 -4.197964 1.799329 3.370620 190 6 0 -2.967992 1.799329 4.090662 191 6 0 -0.536733 1.799329 5.488706 192 6 0 -2.963888 1.799329 5.502764 193 6 0 -1.755088 1.799329 3.390381 194 6 0 -0.531952 1.799329 4.085913 195 6 0 -1.748488 1.799329 6.191665 196 1 0 -3.910917 1.799329 6.027153 197 1 0 -1.758531 1.799329 2.308210 198 1 0 0.392979 1.799329 6.046620 199 1 0 -1.742849 1.799329 0.191790 200 1 0 -3.894359 1.799329 -3.546620 201 1 0 0.409537 1.799329 -3.527153 202 6 0 1.723467 1.799329 -0.217957 203 6 0 0.693669 1.799329 3.357839 204 6 0 1.716448 1.799329 2.699183 205 6 0 2.933814 1.799329 0.527445 206 6 0 5.395326 1.799329 1.963356 207 6 0 2.929644 1.799329 1.958299 208 6 0 4.161221 1.799329 -0.132692 209 6 0 5.399651 1.799329 0.537570 210 6 0 4.152848 1.799329 2.625914 211 1 0 4.127953 1.799329 -1.214721 212 1 0 4.112363 1.799329 3.707634 213 6 0 6.667681 1.799329 -0.186867 214 6 0 9.126168 1.799329 -1.590232 215 6 0 7.888945 1.799329 0.527827 216 6 0 6.708937 1.799329 -1.604438 217 6 0 7.896466 1.799329 -2.308416 218 6 0 9.100270 1.799329 -0.208963 219 1 0 5.783745 1.799329 -2.162182 220 1 0 10.043331 1.799329 0.317863 221 6 0 6.658427 1.799329 2.696231 222 6 0 9.107295 1.799329 4.115938 223 6 0 6.690001 1.799329 4.113996 224 6 0 7.884383 1.799329 1.989701 225 6 0 9.090829 1.799329 2.734508 226 6 0 7.872715 1.799329 4.826081 227 1 0 5.761353 1.799329 4.665872 228 1 0 10.037482 1.799329 2.214070 229 8 0 10.249011 1.799329 -2.358075 230 8 0 8.011786 1.799329 -3.664495 231 6 0 6.821937 1.799329 -4.449815 232 1 0 6.218908 2.688141 -4.213404 233 1 0 6.218908 0.910517 -4.213404 234 6 0 7.240275 1.799329 -5.910036 235 1 0 7.838658 0.912042 -6.138716 236 1 0 7.838658 2.686616 -6.138716 237 1 0 6.355245 1.799329 -6.555564 238 6 0 11.519063 1.799329 -1.710950 239 1 0 11.610526 0.910469 -1.069635 240 1 0 11.610526 2.688189 -1.069635 241 6 0 12.583533 1.799329 -2.794410 242 1 0 13.581260 1.799329 -2.342148 243 1 0 12.487846 2.686586 -3.427817 244 1 0 12.487846 0.912072 -3.427817 245 8 0 7.979460 1.799329 6.182243 246 8 0 10.225118 1.799329 4.891150 247 6 0 6.783933 1.799329 6.960256 248 1 0 6.182697 0.910545 6.719795 249 1 0 6.182697 2.688113 6.719795 250 6 0 11.499991 1.799329 4.253822 251 1 0 11.596672 2.688234 3.613316 252 1 0 11.596672 0.910424 3.613316 253 6 0 12.555812 1.799329 5.345800 254 1 0 13.557160 1.799329 4.901607 255 1 0 12.454889 0.912093 5.978395 256 1 0 12.454889 2.686565 5.978395 257 6 0 7.192494 1.799329 8.423109 258 1 0 7.789198 0.911967 8.655960 259 1 0 6.302831 1.799329 9.062119 260 1 0 7.789198 2.686691 8.655960 261 8 0 -11.480840 1.799329 -3.682243 262 8 0 -13.726498 1.799329 -2.391151 263 8 0 -11.513166 1.799329 6.164495 264 8 0 -13.750391 1.799329 4.858074 265 6 0 -15.020443 1.799329 4.210950 266 1 0 -15.111906 0.910469 3.569635 267 1 0 -15.111906 2.688189 3.569635 268 6 0 -10.323318 1.799329 6.949815 269 1 0 -9.720288 0.910517 6.713404 270 1 0 -9.720288 2.688141 6.713404 271 6 0 -16.084913 1.799329 5.294409 272 1 0 -15.989227 0.912072 5.927817 273 1 0 -17.082640 1.799329 4.842147 274 1 0 -15.989227 2.686586 5.927817 275 6 0 -10.741655 1.799329 8.410035 276 1 0 -9.856625 1.799329 9.055564 277 1 0 -11.340038 0.912042 8.638716 278 1 0 -11.340038 2.686616 8.638716 279 6 0 -15.001371 1.799329 -1.753822 280 1 0 -15.098052 2.688234 -1.113317 281 1 0 -15.098052 0.910424 -1.113317 282 6 0 -16.057192 1.799329 -2.845801 283 1 0 -15.956269 2.686565 -3.478395 284 1 0 -17.058541 1.799329 -2.401607 285 1 0 -15.956269 0.912093 -3.478395 286 6 0 -10.285313 1.799329 -4.460256 287 1 0 -9.684077 0.910545 -4.219795 288 1 0 -9.684077 2.688113 -4.219795 289 6 0 -10.693874 1.799329 -5.923110 290 1 0 -9.804211 1.799329 -6.562119 291 1 0 -11.290578 2.686691 -6.155960 292 1 0 -11.290578 0.911967 -6.155960 293 8 0 -1.868078 1.799329 -5.051507 294 8 0 -1.633302 1.799329 7.551507 295 6 0 -2.820362 1.799329 8.343780 296 1 0 -3.424283 0.910587 8.110877 297 1 0 -3.424283 2.688071 8.110877 298 6 0 -2.395434 1.799329 9.801978 299 1 0 -1.796506 0.911765 10.028669 300 1 0 -3.277472 1.799329 10.451459 301 1 0 -1.796506 2.686893 10.028669 302 6 0 -0.681018 1.799329 -5.843780 303 1 0 -0.077097 2.688071 -5.610877 304 1 0 -0.077097 0.910587 -5.610877 305 6 0 -1.105946 1.799329 -7.301979 306 1 0 -0.223908 1.799329 -7.951459 307 1 0 -1.704874 2.686893 -7.528670 308 1 0 -1.704874 0.911765 -7.528670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 3.5 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755226 -1.799195 -3.640381 2 6 0 0.532090 -1.799195 -4.335913 3 6 0 0.536871 -1.799195 -5.738706 4 6 0 1.748626 -1.799195 -6.441665 5 6 0 2.964026 -1.799195 -5.752764 6 6 0 2.968131 -1.799195 -4.340662 7 6 0 4.198103 -1.799195 -3.620620 8 1 0 -4.112225 -1.799195 -3.957635 9 6 0 -4.152709 -1.799195 -2.875914 10 6 0 -4.161083 -1.799195 -0.117308 11 6 0 -5.395188 -1.799195 -2.213356 12 6 0 -2.929505 -1.799195 -2.208299 13 6 0 -2.933675 -1.799195 -0.777445 14 6 0 -5.399512 -1.799195 -0.787570 15 1 0 -4.127814 -1.799195 0.964721 16 6 0 -6.658289 -1.799195 -2.946231 17 6 0 -9.107156 -1.799195 -4.365939 18 6 0 -6.689862 -1.799195 -4.363997 19 6 0 -7.884244 -1.799195 -2.239702 20 6 0 -9.090690 -1.799195 -2.984508 21 6 0 -7.872576 -1.799195 -5.076081 22 1 0 -5.761215 -1.799195 -4.915872 23 1 0 -10.037344 -1.799195 -2.464070 24 6 0 -7.888807 -1.799195 -0.777828 25 6 0 -7.896327 -1.799195 2.058415 26 6 0 -9.100132 -1.799195 -0.041037 27 6 0 -6.667543 -1.799195 -0.063133 28 6 0 -6.708799 -1.799195 1.354438 29 6 0 -9.126029 -1.799195 1.340231 30 1 0 -10.043193 -1.799195 -0.567863 31 1 0 -5.783607 -1.799195 1.912182 32 6 0 -1.716310 -1.799195 -2.949183 33 6 0 -0.693531 -1.799195 -3.607840 34 6 0 -1.723329 -1.799195 -0.032043 35 6 0 -0.696446 -1.799195 0.620620 36 6 0 0.533526 -1.799195 1.340662 37 6 0 2.964786 -1.799195 2.738706 38 6 0 0.537630 -1.799195 2.752764 39 6 0 1.746431 -1.799195 0.640381 40 6 0 2.969566 -1.799195 1.335913 41 6 0 1.753031 -1.799195 3.441665 42 1 0 -0.409398 -1.799195 3.277153 43 1 0 1.742987 -1.799195 -0.441790 44 1 0 3.894498 -1.799195 3.296620 45 1 0 1.758670 -1.799195 -2.558210 46 1 0 -0.392841 -1.799195 -6.296620 47 1 0 3.911055 -1.799195 -6.277153 48 6 0 5.224986 -1.799195 -2.967957 49 6 0 4.195187 -1.799195 0.607839 50 6 0 5.217967 -1.799195 -0.050817 51 6 0 6.435332 -1.799195 -2.222555 52 6 0 8.896845 -1.799195 -0.786644 53 6 0 6.431162 -1.799195 -0.791701 54 6 0 7.662739 -1.799195 -2.882692 55 6 0 8.901169 -1.799195 -2.212430 56 6 0 7.654366 -1.799195 -0.124086 57 1 0 7.629471 -1.799195 -3.964721 58 1 0 7.613881 -1.799195 0.957634 59 6 0 10.169200 -1.799195 -2.936867 60 6 0 12.627686 -1.799195 -4.340232 61 6 0 11.390463 -1.799195 -2.222173 62 6 0 10.210455 -1.799195 -4.354438 63 6 0 11.397984 -1.799195 -5.058416 64 6 0 12.601789 -1.799195 -2.958963 65 1 0 9.285264 -1.799195 -4.912182 66 1 0 13.544850 -1.799195 -2.432138 67 6 0 10.159945 -1.799195 -0.053769 68 6 0 12.608813 -1.799195 1.365938 69 6 0 10.191519 -1.799195 1.363996 70 6 0 11.385901 -1.799195 -0.760299 71 6 0 12.592347 -1.799195 -0.015492 72 6 0 11.374233 -1.799195 2.076081 73 1 0 9.262872 -1.799195 1.915872 74 1 0 13.539001 -1.799195 -0.535930 75 8 0 13.750529 -1.799195 -5.108075 76 8 0 11.513304 -1.799195 -6.414495 77 6 0 10.323456 -1.799195 -7.199815 78 1 0 9.720426 -0.910383 -6.963404 79 1 0 9.720426 -2.688007 -6.963404 80 6 0 10.741794 -1.799195 -8.660036 81 1 0 11.340176 -2.686482 -8.888716 82 1 0 11.340176 -0.911908 -8.888716 83 1 0 9.856763 -1.799195 -9.305564 84 6 0 15.020581 -1.799195 -4.460950 85 1 0 15.112044 -2.688055 -3.819635 86 1 0 15.112044 -0.910335 -3.819635 87 6 0 16.085051 -1.799195 -5.544410 88 1 0 17.082778 -1.799195 -5.092148 89 1 0 15.989365 -0.911938 -6.177817 90 1 0 15.989365 -2.686452 -6.177817 91 8 0 11.480978 -1.799195 3.432243 92 8 0 13.726636 -1.799195 2.141150 93 6 0 10.285451 -1.799195 4.210256 94 1 0 9.684216 -2.687979 3.969795 95 1 0 9.684216 -0.910411 3.969795 96 6 0 15.001510 -1.799195 1.503822 97 1 0 15.098191 -0.910290 0.863316 98 1 0 15.098191 -2.688100 0.863316 99 6 0 16.057331 -1.799195 2.595800 100 1 0 17.058679 -1.799195 2.151607 101 1 0 15.956408 -2.686431 3.228395 102 1 0 15.956408 -0.911959 3.228395 103 6 0 10.694012 -1.799195 5.673109 104 1 0 11.290716 -2.686557 5.905959 105 1 0 9.804349 -1.799195 6.312119 106 1 0 11.290716 -0.911833 5.905959 107 8 0 -7.979322 -1.799195 -6.432243 108 8 0 -10.224980 -1.799195 -5.141151 109 8 0 -8.011647 -1.799195 3.414495 110 8 0 -10.248872 -1.799195 2.108074 111 6 0 -11.518924 -1.799195 1.460950 112 1 0 -11.610387 -2.688055 0.819635 113 1 0 -11.610387 -0.910335 0.819635 114 6 0 -6.821799 -1.799195 4.199815 115 1 0 -6.218769 -2.688007 3.963404 116 1 0 -6.218769 -0.910383 3.963404 117 6 0 -12.583394 -1.799195 2.544409 118 1 0 -12.487708 -2.686452 3.177817 119 1 0 -13.581121 -1.799195 2.092147 120 1 0 -12.487708 -0.911938 3.177817 121 6 0 -7.240137 -1.799195 5.660035 122 1 0 -6.355107 -1.799195 6.305563 123 1 0 -7.838520 -2.686482 5.888716 124 1 0 -7.838520 -0.911908 5.888716 125 6 0 -11.499853 -1.799195 -4.503822 126 1 0 -11.596534 -0.910290 -3.863317 127 1 0 -11.596534 -2.688100 -3.863317 128 6 0 -12.555674 -1.799195 -5.595801 129 1 0 -12.454751 -0.911959 -6.228395 130 1 0 -13.557022 -1.799195 -5.151607 131 1 0 -12.454751 -2.686431 -6.228395 132 6 0 -6.783795 -1.799195 -7.210256 133 1 0 -6.182559 -2.687979 -6.969795 134 1 0 -6.182559 -0.910411 -6.969795 135 6 0 -7.192356 -1.799195 -8.673110 136 1 0 -6.302693 -1.799195 -9.312119 137 1 0 -7.789059 -0.911833 -8.905960 138 1 0 -7.789059 -2.686557 -8.905960 139 8 0 1.633440 -1.799195 -7.801507 140 8 0 1.868216 -1.799195 4.801507 141 6 0 0.681156 -1.799195 5.593780 142 1 0 0.077235 -2.687937 5.360877 143 1 0 0.077235 -0.910453 5.360877 144 6 0 1.106085 -1.799195 7.051978 145 1 0 1.705013 -2.686759 7.278669 146 1 0 0.224046 -1.799195 7.701459 147 1 0 1.705013 -0.911631 7.278669 148 6 0 2.820501 -1.799195 -8.593780 149 1 0 3.424422 -0.910453 -8.360877 150 1 0 3.424422 -2.687937 -8.360877 151 6 0 2.395572 -1.799195 -10.051979 152 1 0 3.277610 -1.799195 -10.701459 153 1 0 1.796644 -0.911631 -10.278670 154 1 0 1.796644 -2.686759 -10.278670 155 6 0 -1.746431 1.799195 -0.640381 156 6 0 -2.969566 1.799195 -1.335913 157 6 0 -2.964786 1.799195 -2.738706 158 6 0 -1.753031 1.799195 -3.441665 159 6 0 -0.537630 1.799195 -2.752764 160 6 0 -0.533526 1.799195 -1.340662 161 6 0 0.696446 1.799195 -0.620620 162 1 0 -7.613881 1.799195 -0.957634 163 6 0 -7.654366 1.799195 0.124086 164 6 0 -7.662739 1.799195 2.882692 165 6 0 -8.896845 1.799195 0.786644 166 6 0 -6.431162 1.799195 0.791701 167 6 0 -6.435332 1.799195 2.222555 168 6 0 -8.901169 1.799195 2.212430 169 1 0 -7.629471 1.799195 3.964721 170 6 0 -10.159945 1.799195 0.053769 171 6 0 -12.608813 1.799195 -1.365938 172 6 0 -10.191519 1.799195 -1.363996 173 6 0 -11.385901 1.799195 0.760299 174 6 0 -12.592347 1.799195 0.015492 175 6 0 -11.374233 1.799195 -2.076081 176 1 0 -9.262872 1.799195 -1.915872 177 1 0 -13.539001 1.799195 0.535930 178 6 0 -11.390463 1.799195 2.222173 179 6 0 -11.397984 1.799195 5.058416 180 6 0 -12.601789 1.799195 2.958963 181 6 0 -10.169200 1.799195 2.936867 182 6 0 -10.210455 1.799195 4.354438 183 6 0 -12.627686 1.799195 4.340232 184 1 0 -13.544850 1.799195 2.432138 185 1 0 -9.285264 1.799195 4.912182 186 6 0 -5.217967 1.799195 0.050817 187 6 0 -4.195187 1.799195 -0.607839 188 6 0 -5.224986 1.799195 2.967957 189 6 0 -4.198103 1.799195 3.620620 190 6 0 -2.968131 1.799195 4.340662 191 6 0 -0.536871 1.799195 5.738706 192 6 0 -2.964026 1.799195 5.752764 193 6 0 -1.755226 1.799195 3.640381 194 6 0 -0.532090 1.799195 4.335913 195 6 0 -1.748626 1.799195 6.441665 196 1 0 -3.911055 1.799195 6.277153 197 1 0 -1.758670 1.799195 2.558210 198 1 0 0.392841 1.799195 6.296620 199 1 0 -1.742987 1.799195 0.441790 200 1 0 -3.894498 1.799195 -3.296620 201 1 0 0.409398 1.799195 -3.277153 202 6 0 1.723329 1.799195 0.032043 203 6 0 0.693531 1.799195 3.607840 204 6 0 1.716310 1.799195 2.949183 205 6 0 2.933675 1.799195 0.777445 206 6 0 5.395188 1.799195 2.213356 207 6 0 2.929505 1.799195 2.208299 208 6 0 4.161083 1.799195 0.117308 209 6 0 5.399512 1.799195 0.787570 210 6 0 4.152709 1.799195 2.875914 211 1 0 4.127814 1.799195 -0.964721 212 1 0 4.112225 1.799195 3.957635 213 6 0 6.667543 1.799195 0.063133 214 6 0 9.126029 1.799195 -1.340231 215 6 0 7.888807 1.799195 0.777828 216 6 0 6.708799 1.799195 -1.354438 217 6 0 7.896327 1.799195 -2.058415 218 6 0 9.100132 1.799195 0.041037 219 1 0 5.783607 1.799195 -1.912182 220 1 0 10.043193 1.799195 0.567863 221 6 0 6.658289 1.799195 2.946231 222 6 0 9.107156 1.799195 4.365939 223 6 0 6.689862 1.799195 4.363997 224 6 0 7.884244 1.799195 2.239702 225 6 0 9.090690 1.799195 2.984508 226 6 0 7.872576 1.799195 5.076081 227 1 0 5.761215 1.799195 4.915872 228 1 0 10.037344 1.799195 2.464070 229 8 0 10.248872 1.799195 -2.108074 230 8 0 8.011647 1.799195 -3.414495 231 6 0 6.821799 1.799195 -4.199815 232 1 0 6.218769 2.688007 -3.963404 233 1 0 6.218769 0.910383 -3.963404 234 6 0 7.240137 1.799195 -5.660035 235 1 0 7.838520 0.911908 -5.888716 236 1 0 7.838520 2.686482 -5.888716 237 1 0 6.355107 1.799195 -6.305563 238 6 0 11.518924 1.799195 -1.460950 239 1 0 11.610387 0.910335 -0.819635 240 1 0 11.610387 2.688055 -0.819635 241 6 0 12.583394 1.799195 -2.544409 242 1 0 13.581121 1.799195 -2.092147 243 1 0 12.487708 2.686452 -3.177817 244 1 0 12.487708 0.911938 -3.177817 245 8 0 7.979322 1.799195 6.432243 246 8 0 10.224980 1.799195 5.141151 247 6 0 6.783795 1.799195 7.210256 248 1 0 6.182559 0.910411 6.969795 249 1 0 6.182559 2.687979 6.969795 250 6 0 11.499853 1.799195 4.503822 251 1 0 11.596534 2.688100 3.863317 252 1 0 11.596534 0.910290 3.863317 253 6 0 12.555674 1.799195 5.595801 254 1 0 13.557022 1.799195 5.151607 255 1 0 12.454751 0.911959 6.228395 256 1 0 12.454751 2.686431 6.228395 257 6 0 7.192356 1.799195 8.673110 258 1 0 7.789059 0.911833 8.905960 259 1 0 6.302693 1.799195 9.312119 260 1 0 7.789059 2.686557 8.905960 261 8 0 -11.480978 1.799195 -3.432243 262 8 0 -13.726636 1.799195 -2.141150 263 8 0 -11.513304 1.799195 6.414495 264 8 0 -13.750529 1.799195 5.108075 265 6 0 -15.020581 1.799195 4.460950 266 1 0 -15.112044 0.910335 3.819635 267 1 0 -15.112044 2.688055 3.819635 268 6 0 -10.323456 1.799195 7.199815 269 1 0 -9.720426 0.910383 6.963404 270 1 0 -9.720426 2.688007 6.963404 271 6 0 -16.085051 1.799195 5.544410 272 1 0 -15.989365 0.911938 6.177817 273 1 0 -17.082778 1.799195 5.092148 274 1 0 -15.989365 2.686452 6.177817 275 6 0 -10.741794 1.799195 8.660036 276 1 0 -9.856763 1.799195 9.305564 277 1 0 -11.340176 0.911908 8.888716 278 1 0 -11.340176 2.686482 8.888716 279 6 0 -15.001510 1.799195 -1.503822 280 1 0 -15.098191 2.688100 -0.863316 281 1 0 -15.098191 0.910290 -0.863316 282 6 0 -16.057331 1.799195 -2.595800 283 1 0 -15.956408 2.686431 -3.228395 284 1 0 -17.058679 1.799195 -2.151607 285 1 0 -15.956408 0.911959 -3.228395 286 6 0 -10.285451 1.799195 -4.210256 287 1 0 -9.684216 0.910411 -3.969795 288 1 0 -9.684216 2.687979 -3.969795 289 6 0 -10.694012 1.799195 -5.673109 290 1 0 -9.804349 1.799195 -6.312119 291 1 0 -11.290716 2.686557 -5.905959 292 1 0 -11.290716 0.911833 -5.905959 293 8 0 -1.868216 1.799195 -4.801507 294 8 0 -1.633440 1.799195 7.801507 295 6 0 -2.820501 1.799195 8.593780 296 1 0 -3.424422 0.910453 8.360877 297 1 0 -3.424422 2.687937 8.360877 298 6 0 -2.395572 1.799195 10.051979 299 1 0 -1.796644 0.911631 10.278670 300 1 0 -3.277610 1.799195 10.701459 301 1 0 -1.796644 2.686759 10.278670 302 6 0 -0.681156 1.799195 -5.593780 303 1 0 -0.077235 2.687937 -5.360877 304 1 0 -0.077235 0.910453 -5.360877 305 6 0 -1.106085 1.799195 -7.051978 306 1 0 -0.224046 1.799195 -7.701459 307 1 0 -1.705013 2.686759 -7.278669 308 1 0 -1.705013 0.911631 -7.278669 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 3.5 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755364 -1.799060 -3.890381 2 6 0 0.532228 -1.799060 -4.585913 3 6 0 0.537009 -1.799060 -5.988706 4 6 0 1.748764 -1.799060 -6.691665 5 6 0 2.964164 -1.799060 -6.002764 6 6 0 2.968268 -1.799060 -4.590662 7 6 0 4.198240 -1.799060 -3.870620 8 1 0 -4.112087 -1.799060 -4.207634 9 6 0 -4.152572 -1.799060 -3.125914 10 6 0 -4.160945 -1.799060 -0.367308 11 6 0 -5.395050 -1.799060 -2.463356 12 6 0 -2.929368 -1.799060 -2.458299 13 6 0 -2.933538 -1.799060 -1.027445 14 6 0 -5.399375 -1.799060 -1.037570 15 1 0 -4.127677 -1.799060 0.714721 16 6 0 -6.658151 -1.799060 -3.196231 17 6 0 -9.107019 -1.799060 -4.615938 18 6 0 -6.689725 -1.799060 -4.613996 19 6 0 -7.884107 -1.799060 -2.489701 20 6 0 -9.090553 -1.799060 -3.234508 21 6 0 -7.872439 -1.799060 -5.326081 22 1 0 -5.761077 -1.799060 -5.165872 23 1 0 -10.037206 -1.799060 -2.714070 24 6 0 -7.888669 -1.799060 -1.027827 25 6 0 -7.896190 -1.799060 1.808416 26 6 0 -9.099994 -1.799060 -0.291037 27 6 0 -6.667405 -1.799060 -0.313133 28 6 0 -6.708661 -1.799060 1.104438 29 6 0 -9.125892 -1.799060 1.090232 30 1 0 -10.043055 -1.799060 -0.817862 31 1 0 -5.783469 -1.799060 1.662182 32 6 0 -1.716172 -1.799060 -3.199183 33 6 0 -0.693393 -1.799060 -3.857839 34 6 0 -1.723191 -1.799060 -0.282043 35 6 0 -0.696308 -1.799060 0.370620 36 6 0 0.533664 -1.799060 1.090662 37 6 0 2.964924 -1.799060 2.488706 38 6 0 0.537768 -1.799060 2.502764 39 6 0 1.746568 -1.799060 0.390381 40 6 0 2.969704 -1.799060 1.085913 41 6 0 1.753168 -1.799060 3.191665 42 1 0 -0.409261 -1.799060 3.027154 43 1 0 1.743125 -1.799060 -0.691790 44 1 0 3.894635 -1.799060 3.046620 45 1 0 1.758807 -1.799060 -2.808210 46 1 0 -0.392703 -1.799060 -6.546620 47 1 0 3.911193 -1.799060 -6.527153 48 6 0 5.225123 -1.799060 -3.217957 49 6 0 4.195325 -1.799060 0.357840 50 6 0 5.218104 -1.799060 -0.300817 51 6 0 6.435470 -1.799060 -2.472555 52 6 0 8.896982 -1.799060 -1.036644 53 6 0 6.431300 -1.799060 -1.041701 54 6 0 7.662877 -1.799060 -3.132692 55 6 0 8.901307 -1.799060 -2.462430 56 6 0 7.654504 -1.799060 -0.374086 57 1 0 7.629609 -1.799060 -4.214721 58 1 0 7.614019 -1.799060 0.707635 59 6 0 10.169337 -1.799060 -3.186867 60 6 0 12.627824 -1.799060 -4.590231 61 6 0 11.390601 -1.799060 -2.472172 62 6 0 10.210593 -1.799060 -4.604438 63 6 0 11.398122 -1.799060 -5.308415 64 6 0 12.601926 -1.799060 -3.208963 65 1 0 9.285401 -1.799060 -5.162182 66 1 0 13.544987 -1.799060 -2.682137 67 6 0 10.160083 -1.799060 -0.303769 68 6 0 12.608951 -1.799060 1.115939 69 6 0 10.191657 -1.799060 1.113997 70 6 0 11.386039 -1.799060 -1.010298 71 6 0 12.592485 -1.799060 -0.265492 72 6 0 11.374371 -1.799060 1.826081 73 1 0 9.263010 -1.799060 1.665872 74 1 0 13.539138 -1.799060 -0.785930 75 8 0 13.750667 -1.799060 -5.358074 76 8 0 11.513442 -1.799060 -6.664495 77 6 0 10.323594 -1.799060 -7.449815 78 1 0 9.720564 -0.910248 -7.213404 79 1 0 9.720564 -2.687872 -7.213404 80 6 0 10.741931 -1.799060 -8.910035 81 1 0 11.340314 -2.686347 -9.138716 82 1 0 11.340314 -0.911773 -9.138716 83 1 0 9.856901 -1.799060 -9.555563 84 6 0 15.020719 -1.799060 -4.710950 85 1 0 15.112182 -2.687920 -4.069635 86 1 0 15.112182 -0.910200 -4.069635 87 6 0 16.085189 -1.799060 -5.794409 88 1 0 17.082916 -1.799060 -5.342147 89 1 0 15.989503 -0.911803 -6.427817 90 1 0 15.989503 -2.686317 -6.427817 91 8 0 11.481116 -1.799060 3.182243 92 8 0 13.726774 -1.799060 1.891151 93 6 0 10.285589 -1.799060 3.960256 94 1 0 9.684353 -2.687844 3.719796 95 1 0 9.684353 -0.910276 3.719796 96 6 0 15.001647 -1.799060 1.253822 97 1 0 15.098328 -0.910155 0.613317 98 1 0 15.098328 -2.687965 0.613317 99 6 0 16.057468 -1.799060 2.345801 100 1 0 17.058817 -1.799060 1.901607 101 1 0 15.956545 -2.686296 2.978395 102 1 0 15.956545 -0.911824 2.978395 103 6 0 10.694150 -1.799060 5.423110 104 1 0 11.290854 -2.686422 5.655960 105 1 0 9.804487 -1.799060 6.062119 106 1 0 11.290854 -0.911698 5.655960 107 8 0 -7.979184 -1.799060 -6.682243 108 8 0 -10.224842 -1.799060 -5.391150 109 8 0 -8.011510 -1.799060 3.164495 110 8 0 -10.248735 -1.799060 1.858075 111 6 0 -11.518787 -1.799060 1.210950 112 1 0 -11.610250 -2.687920 0.569635 113 1 0 -11.610250 -0.910200 0.569635 114 6 0 -6.821661 -1.799060 3.949815 115 1 0 -6.218632 -2.687872 3.713404 116 1 0 -6.218632 -0.910248 3.713404 117 6 0 -12.583257 -1.799060 2.294410 118 1 0 -12.487570 -2.686317 2.927817 119 1 0 -13.580984 -1.799060 1.842148 120 1 0 -12.487570 -0.911803 2.927817 121 6 0 -7.239999 -1.799060 5.410036 122 1 0 -6.354969 -1.799060 6.055564 123 1 0 -7.838382 -2.686347 5.638716 124 1 0 -7.838382 -0.911773 5.638716 125 6 0 -11.499715 -1.799060 -4.753822 126 1 0 -11.596396 -0.910155 -4.113316 127 1 0 -11.596396 -2.687965 -4.113316 128 6 0 -12.555536 -1.799060 -5.845800 129 1 0 -12.454613 -0.911824 -6.478395 130 1 0 -13.556884 -1.799060 -5.401606 131 1 0 -12.454613 -2.686296 -6.478395 132 6 0 -6.783657 -1.799060 -7.460256 133 1 0 -6.182421 -2.687844 -7.219795 134 1 0 -6.182421 -0.910276 -7.219795 135 6 0 -7.192218 -1.799060 -8.923109 136 1 0 -6.302555 -1.799060 -9.562119 137 1 0 -7.788922 -0.911698 -9.155959 138 1 0 -7.788922 -2.686422 -9.155959 139 8 0 1.633578 -1.799060 -8.051507 140 8 0 1.868354 -1.799060 4.551507 141 6 0 0.681294 -1.799060 5.343780 142 1 0 0.077373 -2.687802 5.110877 143 1 0 0.077373 -0.910318 5.110877 144 6 0 1.106222 -1.799060 6.801979 145 1 0 1.705150 -2.686624 7.028670 146 1 0 0.224184 -1.799060 7.451459 147 1 0 1.705150 -0.911496 7.028670 148 6 0 2.820638 -1.799060 -8.843780 149 1 0 3.424559 -0.910318 -8.610877 150 1 0 3.424559 -2.687802 -8.610877 151 6 0 2.395710 -1.799060 -10.301978 152 1 0 3.277748 -1.799060 -10.951459 153 1 0 1.796782 -0.911496 -10.528669 154 1 0 1.796782 -2.686624 -10.528669 155 6 0 -1.746568 1.799060 -0.390381 156 6 0 -2.969704 1.799060 -1.085913 157 6 0 -2.964924 1.799060 -2.488706 158 6 0 -1.753168 1.799060 -3.191665 159 6 0 -0.537768 1.799060 -2.502764 160 6 0 -0.533664 1.799060 -1.090662 161 6 0 0.696308 1.799060 -0.370620 162 1 0 -7.614019 1.799060 -0.707635 163 6 0 -7.654504 1.799060 0.374086 164 6 0 -7.662877 1.799060 3.132692 165 6 0 -8.896982 1.799060 1.036644 166 6 0 -6.431300 1.799060 1.041701 167 6 0 -6.435470 1.799060 2.472555 168 6 0 -8.901307 1.799060 2.462430 169 1 0 -7.629609 1.799060 4.214721 170 6 0 -10.160083 1.799060 0.303769 171 6 0 -12.608951 1.799060 -1.115939 172 6 0 -10.191657 1.799060 -1.113997 173 6 0 -11.386039 1.799060 1.010298 174 6 0 -12.592485 1.799060 0.265492 175 6 0 -11.374371 1.799060 -1.826081 176 1 0 -9.263010 1.799060 -1.665872 177 1 0 -13.539138 1.799060 0.785930 178 6 0 -11.390601 1.799060 2.472172 179 6 0 -11.398122 1.799060 5.308415 180 6 0 -12.601926 1.799060 3.208963 181 6 0 -10.169337 1.799060 3.186867 182 6 0 -10.210593 1.799060 4.604438 183 6 0 -12.627824 1.799060 4.590231 184 1 0 -13.544987 1.799060 2.682137 185 1 0 -9.285401 1.799060 5.162182 186 6 0 -5.218104 1.799060 0.300817 187 6 0 -4.195325 1.799060 -0.357840 188 6 0 -5.225123 1.799060 3.217957 189 6 0 -4.198240 1.799060 3.870620 190 6 0 -2.968268 1.799060 4.590662 191 6 0 -0.537009 1.799060 5.988706 192 6 0 -2.964164 1.799060 6.002764 193 6 0 -1.755364 1.799060 3.890381 194 6 0 -0.532228 1.799060 4.585913 195 6 0 -1.748764 1.799060 6.691665 196 1 0 -3.911193 1.799060 6.527153 197 1 0 -1.758807 1.799060 2.808210 198 1 0 0.392703 1.799060 6.546620 199 1 0 -1.743125 1.799060 0.691790 200 1 0 -3.894635 1.799060 -3.046620 201 1 0 0.409261 1.799060 -3.027154 202 6 0 1.723191 1.799060 0.282043 203 6 0 0.693393 1.799060 3.857839 204 6 0 1.716172 1.799060 3.199183 205 6 0 2.933538 1.799060 1.027445 206 6 0 5.395050 1.799060 2.463356 207 6 0 2.929368 1.799060 2.458299 208 6 0 4.160945 1.799060 0.367308 209 6 0 5.399375 1.799060 1.037570 210 6 0 4.152572 1.799060 3.125914 211 1 0 4.127677 1.799060 -0.714721 212 1 0 4.112087 1.799060 4.207634 213 6 0 6.667405 1.799060 0.313133 214 6 0 9.125892 1.799060 -1.090232 215 6 0 7.888669 1.799060 1.027827 216 6 0 6.708661 1.799060 -1.104438 217 6 0 7.896190 1.799060 -1.808416 218 6 0 9.099994 1.799060 0.291037 219 1 0 5.783469 1.799060 -1.662182 220 1 0 10.043055 1.799060 0.817862 221 6 0 6.658151 1.799060 3.196231 222 6 0 9.107019 1.799060 4.615938 223 6 0 6.689725 1.799060 4.613996 224 6 0 7.884107 1.799060 2.489701 225 6 0 9.090553 1.799060 3.234508 226 6 0 7.872439 1.799060 5.326081 227 1 0 5.761077 1.799060 5.165872 228 1 0 10.037206 1.799060 2.714070 229 8 0 10.248735 1.799060 -1.858075 230 8 0 8.011510 1.799060 -3.164495 231 6 0 6.821661 1.799060 -3.949815 232 1 0 6.218632 2.687872 -3.713404 233 1 0 6.218632 0.910248 -3.713404 234 6 0 7.239999 1.799060 -5.410036 235 1 0 7.838382 0.911773 -5.638716 236 1 0 7.838382 2.686347 -5.638716 237 1 0 6.354969 1.799060 -6.055564 238 6 0 11.518787 1.799060 -1.210950 239 1 0 11.610250 0.910200 -0.569635 240 1 0 11.610250 2.687920 -0.569635 241 6 0 12.583257 1.799060 -2.294410 242 1 0 13.580984 1.799060 -1.842148 243 1 0 12.487570 2.686317 -2.927817 244 1 0 12.487570 0.911803 -2.927817 245 8 0 7.979184 1.799060 6.682243 246 8 0 10.224842 1.799060 5.391150 247 6 0 6.783657 1.799060 7.460256 248 1 0 6.182421 0.910276 7.219795 249 1 0 6.182421 2.687844 7.219795 250 6 0 11.499715 1.799060 4.753822 251 1 0 11.596396 2.687965 4.113316 252 1 0 11.596396 0.910155 4.113316 253 6 0 12.555536 1.799060 5.845800 254 1 0 13.556884 1.799060 5.401606 255 1 0 12.454613 0.911824 6.478395 256 1 0 12.454613 2.686296 6.478395 257 6 0 7.192218 1.799060 8.923109 258 1 0 7.788922 0.911698 9.155959 259 1 0 6.302555 1.799060 9.562119 260 1 0 7.788922 2.686422 9.155959 261 8 0 -11.481116 1.799060 -3.182243 262 8 0 -13.726774 1.799060 -1.891151 263 8 0 -11.513442 1.799060 6.664495 264 8 0 -13.750667 1.799060 5.358074 265 6 0 -15.020719 1.799060 4.710950 266 1 0 -15.112182 0.910200 4.069635 267 1 0 -15.112182 2.687920 4.069635 268 6 0 -10.323594 1.799060 7.449815 269 1 0 -9.720564 0.910248 7.213404 270 1 0 -9.720564 2.687872 7.213404 271 6 0 -16.085189 1.799060 5.794409 272 1 0 -15.989503 0.911803 6.427817 273 1 0 -17.082916 1.799060 5.342147 274 1 0 -15.989503 2.686317 6.427817 275 6 0 -10.741931 1.799060 8.910035 276 1 0 -9.856901 1.799060 9.555563 277 1 0 -11.340314 0.911773 9.138716 278 1 0 -11.340314 2.686347 9.138716 279 6 0 -15.001647 1.799060 -1.253822 280 1 0 -15.098328 2.687965 -0.613317 281 1 0 -15.098328 0.910155 -0.613317 282 6 0 -16.057468 1.799060 -2.345801 283 1 0 -15.956545 2.686296 -2.978395 284 1 0 -17.058817 1.799060 -1.901607 285 1 0 -15.956545 0.911824 -2.978395 286 6 0 -10.285589 1.799060 -3.960256 287 1 0 -9.684353 0.910276 -3.719796 288 1 0 -9.684353 2.687844 -3.719796 289 6 0 -10.694150 1.799060 -5.423110 290 1 0 -9.804487 1.799060 -6.062119 291 1 0 -11.290854 2.686422 -5.655960 292 1 0 -11.290854 0.911698 -5.655960 293 8 0 -1.868354 1.799060 -4.551507 294 8 0 -1.633578 1.799060 8.051507 295 6 0 -2.820638 1.799060 8.843780 296 1 0 -3.424559 0.910318 8.610877 297 1 0 -3.424559 2.687802 8.610877 298 6 0 -2.395710 1.799060 10.301978 299 1 0 -1.796782 0.911496 10.528669 300 1 0 -3.277748 1.799060 10.951459 301 1 0 -1.796782 2.686624 10.528669 302 6 0 -0.681294 1.799060 -5.343780 303 1 0 -0.077373 2.687802 -5.110877 304 1 0 -0.077373 0.910318 -5.110877 305 6 0 -1.106222 1.799060 -6.801979 306 1 0 -0.224184 1.799060 -7.451459 307 1 0 -1.705150 2.686624 -7.028670 308 1 0 -1.705150 0.911496 -7.028670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 3.5 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755502 -1.798926 -4.140382 2 6 0 0.532366 -1.798926 -4.835913 3 6 0 0.537147 -1.798926 -6.238706 4 6 0 1.748902 -1.798926 -6.941665 5 6 0 2.964302 -1.798926 -6.252764 6 6 0 2.968407 -1.798926 -4.840662 7 6 0 4.198378 -1.798926 -4.120620 8 1 0 -4.111949 -1.798926 -4.457635 9 6 0 -4.152434 -1.798926 -3.375914 10 6 0 -4.160807 -1.798926 -0.617308 11 6 0 -5.394912 -1.798926 -2.713356 12 6 0 -2.929229 -1.798926 -2.708299 13 6 0 -2.933399 -1.798926 -1.277445 14 6 0 -5.399236 -1.798926 -1.287570 15 1 0 -4.127539 -1.798926 0.464721 16 6 0 -6.658013 -1.798926 -3.446231 17 6 0 -9.106880 -1.798926 -4.865939 18 6 0 -6.689587 -1.798926 -4.863997 19 6 0 -7.883968 -1.798926 -2.739702 20 6 0 -9.090414 -1.798926 -3.484508 21 6 0 -7.872300 -1.798926 -5.576081 22 1 0 -5.760939 -1.798926 -5.415872 23 1 0 -10.037068 -1.798926 -2.964070 24 6 0 -7.888531 -1.798926 -1.277828 25 6 0 -7.896051 -1.798926 1.558415 26 6 0 -9.099856 -1.798926 -0.541037 27 6 0 -6.667267 -1.798926 -0.563133 28 6 0 -6.708523 -1.798926 0.854438 29 6 0 -9.125754 -1.798926 0.840231 30 1 0 -10.042917 -1.798926 -1.067863 31 1 0 -5.783331 -1.798926 1.412182 32 6 0 -1.716034 -1.798926 -3.449183 33 6 0 -0.693255 -1.798926 -4.107840 34 6 0 -1.723053 -1.798926 -0.532043 35 6 0 -0.696170 -1.798926 0.120620 36 6 0 0.533802 -1.798926 0.840662 37 6 0 2.965062 -1.798926 2.238706 38 6 0 0.537906 -1.798926 2.252764 39 6 0 1.746707 -1.798926 0.140381 40 6 0 2.969842 -1.798926 0.835913 41 6 0 1.753307 -1.798926 2.941665 42 1 0 -0.409122 -1.798926 2.777153 43 1 0 1.743263 -1.798926 -0.941790 44 1 0 3.894774 -1.798926 2.796620 45 1 0 1.758946 -1.798926 -3.058210 46 1 0 -0.392565 -1.798926 -6.796620 47 1 0 3.911331 -1.798926 -6.777154 48 6 0 5.225262 -1.798926 -3.467957 49 6 0 4.195463 -1.798926 0.107839 50 6 0 5.218243 -1.798926 -0.550817 51 6 0 6.435608 -1.798926 -2.722555 52 6 0 8.897121 -1.798926 -1.286644 53 6 0 6.431438 -1.798926 -1.291701 54 6 0 7.663015 -1.798926 -3.382692 55 6 0 8.901445 -1.798926 -2.712430 56 6 0 7.654642 -1.798926 -0.624086 57 1 0 7.629747 -1.798926 -4.464721 58 1 0 7.614157 -1.798926 0.457634 59 6 0 10.169476 -1.798926 -3.436867 60 6 0 12.627962 -1.798926 -4.840232 61 6 0 11.390739 -1.798926 -2.722173 62 6 0 10.210731 -1.798926 -4.854438 63 6 0 11.398260 -1.798926 -5.558416 64 6 0 12.602064 -1.798926 -3.458964 65 1 0 9.285540 -1.798926 -5.412182 66 1 0 13.545125 -1.798926 -2.932138 67 6 0 10.160221 -1.798926 -0.553769 68 6 0 12.609089 -1.798926 0.865938 69 6 0 10.191795 -1.798926 0.863996 70 6 0 11.386177 -1.798926 -1.260299 71 6 0 12.592623 -1.798926 -0.515492 72 6 0 11.374509 -1.798926 1.576081 73 1 0 9.263148 -1.798926 1.415872 74 1 0 13.539277 -1.798926 -1.035930 75 8 0 13.750805 -1.798926 -5.608075 76 8 0 11.513580 -1.798926 -6.914495 77 6 0 10.323732 -1.798926 -7.699815 78 1 0 9.720702 -0.910114 -7.463404 79 1 0 9.720702 -2.687738 -7.463404 80 6 0 10.742070 -1.798926 -9.160036 81 1 0 11.340452 -2.686213 -9.388716 82 1 0 11.340452 -0.911639 -9.388716 83 1 0 9.857039 -1.798926 -9.805564 84 6 0 15.020857 -1.798926 -4.960950 85 1 0 15.112320 -2.687786 -4.319635 86 1 0 15.112320 -0.910066 -4.319635 87 6 0 16.085327 -1.798926 -6.044410 88 1 0 17.083054 -1.798926 -5.592148 89 1 0 15.989641 -0.911669 -6.677817 90 1 0 15.989641 -2.686183 -6.677817 91 8 0 11.481254 -1.798926 2.932243 92 8 0 13.726912 -1.798926 1.641150 93 6 0 10.285727 -1.798926 3.710256 94 1 0 9.684491 -2.687710 3.469795 95 1 0 9.684491 -0.910142 3.469795 96 6 0 15.001786 -1.798926 1.003822 97 1 0 15.098467 -0.910021 0.363316 98 1 0 15.098467 -2.687831 0.363316 99 6 0 16.057607 -1.798926 2.095800 100 1 0 17.058955 -1.798926 1.651606 101 1 0 15.956684 -2.686162 2.728395 102 1 0 15.956684 -0.911690 2.728395 103 6 0 10.694288 -1.798926 5.173109 104 1 0 11.290992 -2.686288 5.405959 105 1 0 9.804625 -1.798926 5.812119 106 1 0 11.290992 -0.911564 5.405959 107 8 0 -7.979046 -1.798926 -6.932243 108 8 0 -10.224704 -1.798926 -5.641151 109 8 0 -8.011371 -1.798926 2.914495 110 8 0 -10.248596 -1.798926 1.608074 111 6 0 -11.518648 -1.798926 0.960950 112 1 0 -11.610111 -2.687786 0.319635 113 1 0 -11.610111 -0.910066 0.319635 114 6 0 -6.821523 -1.798926 3.699815 115 1 0 -6.218493 -2.687738 3.463404 116 1 0 -6.218493 -0.910114 3.463404 117 6 0 -12.583118 -1.798926 2.044409 118 1 0 -12.487432 -2.686183 2.677817 119 1 0 -13.580845 -1.798926 1.592147 120 1 0 -12.487432 -0.911669 2.677817 121 6 0 -7.239861 -1.798926 5.160035 122 1 0 -6.354831 -1.798926 5.805563 123 1 0 -7.838244 -2.686213 5.388716 124 1 0 -7.838244 -0.911639 5.388716 125 6 0 -11.499577 -1.798926 -5.003822 126 1 0 -11.596258 -0.910021 -4.363317 127 1 0 -11.596258 -2.687831 -4.363317 128 6 0 -12.555398 -1.798926 -6.095801 129 1 0 -12.454475 -0.911690 -6.728395 130 1 0 -13.556746 -1.798926 -5.651607 131 1 0 -12.454475 -2.686162 -6.728395 132 6 0 -6.783519 -1.798926 -7.710256 133 1 0 -6.182283 -2.687710 -7.469796 134 1 0 -6.182283 -0.910142 -7.469796 135 6 0 -7.192080 -1.798926 -9.173110 136 1 0 -6.302417 -1.798926 -9.812119 137 1 0 -7.788783 -0.911564 -9.405960 138 1 0 -7.788783 -2.686288 -9.405960 139 8 0 1.633716 -1.798926 -8.301507 140 8 0 1.868492 -1.798926 4.301507 141 6 0 0.681432 -1.798926 5.093780 142 1 0 0.077511 -2.687668 4.860877 143 1 0 0.077511 -0.910184 4.860877 144 6 0 1.106360 -1.798926 6.551978 145 1 0 1.705288 -2.686490 6.778669 146 1 0 0.224322 -1.798926 7.201459 147 1 0 1.705288 -0.911362 6.778669 148 6 0 2.820777 -1.798926 -9.093780 149 1 0 3.424698 -0.910184 -8.860877 150 1 0 3.424698 -2.687668 -8.860877 151 6 0 2.395848 -1.798926 -10.551979 152 1 0 3.277886 -1.798926 -11.201459 153 1 0 1.796920 -0.911362 -10.778670 154 1 0 1.796920 -2.686490 -10.778670 155 6 0 -1.746707 1.798926 -0.140381 156 6 0 -2.969842 1.798926 -0.835913 157 6 0 -2.965062 1.798926 -2.238706 158 6 0 -1.753307 1.798926 -2.941665 159 6 0 -0.537906 1.798926 -2.252764 160 6 0 -0.533802 1.798926 -0.840662 161 6 0 0.696170 1.798926 -0.120620 162 1 0 -7.614157 1.798926 -0.457634 163 6 0 -7.654642 1.798926 0.624086 164 6 0 -7.663015 1.798926 3.382692 165 6 0 -8.897121 1.798926 1.286644 166 6 0 -6.431438 1.798926 1.291701 167 6 0 -6.435608 1.798926 2.722555 168 6 0 -8.901445 1.798926 2.712430 169 1 0 -7.629747 1.798926 4.464721 170 6 0 -10.160221 1.798926 0.553769 171 6 0 -12.609089 1.798926 -0.865938 172 6 0 -10.191795 1.798926 -0.863996 173 6 0 -11.386177 1.798926 1.260299 174 6 0 -12.592623 1.798926 0.515492 175 6 0 -11.374509 1.798926 -1.576081 176 1 0 -9.263148 1.798926 -1.415872 177 1 0 -13.539277 1.798926 1.035930 178 6 0 -11.390739 1.798926 2.722173 179 6 0 -11.398260 1.798926 5.558416 180 6 0 -12.602064 1.798926 3.458964 181 6 0 -10.169476 1.798926 3.436867 182 6 0 -10.210731 1.798926 4.854438 183 6 0 -12.627962 1.798926 4.840232 184 1 0 -13.545125 1.798926 2.932138 185 1 0 -9.285540 1.798926 5.412182 186 6 0 -5.218243 1.798926 0.550817 187 6 0 -4.195463 1.798926 -0.107839 188 6 0 -5.225262 1.798926 3.467957 189 6 0 -4.198378 1.798926 4.120620 190 6 0 -2.968407 1.798926 4.840662 191 6 0 -0.537147 1.798926 6.238706 192 6 0 -2.964302 1.798926 6.252764 193 6 0 -1.755502 1.798926 4.140382 194 6 0 -0.532366 1.798926 4.835913 195 6 0 -1.748902 1.798926 6.941665 196 1 0 -3.911331 1.798926 6.777154 197 1 0 -1.758946 1.798926 3.058210 198 1 0 0.392565 1.798926 6.796620 199 1 0 -1.743263 1.798926 0.941790 200 1 0 -3.894774 1.798926 -2.796620 201 1 0 0.409122 1.798926 -2.777153 202 6 0 1.723053 1.798926 0.532043 203 6 0 0.693255 1.798926 4.107840 204 6 0 1.716034 1.798926 3.449183 205 6 0 2.933399 1.798926 1.277445 206 6 0 5.394912 1.798926 2.713356 207 6 0 2.929229 1.798926 2.708299 208 6 0 4.160807 1.798926 0.617308 209 6 0 5.399236 1.798926 1.287570 210 6 0 4.152434 1.798926 3.375914 211 1 0 4.127539 1.798926 -0.464721 212 1 0 4.111949 1.798926 4.457635 213 6 0 6.667267 1.798926 0.563133 214 6 0 9.125754 1.798926 -0.840231 215 6 0 7.888531 1.798926 1.277828 216 6 0 6.708523 1.798926 -0.854438 217 6 0 7.896051 1.798926 -1.558415 218 6 0 9.099856 1.798926 0.541037 219 1 0 5.783331 1.798926 -1.412182 220 1 0 10.042917 1.798926 1.067863 221 6 0 6.658013 1.798926 3.446231 222 6 0 9.106880 1.798926 4.865939 223 6 0 6.689587 1.798926 4.863997 224 6 0 7.883968 1.798926 2.739702 225 6 0 9.090414 1.798926 3.484508 226 6 0 7.872300 1.798926 5.576081 227 1 0 5.760939 1.798926 5.415872 228 1 0 10.037068 1.798926 2.964070 229 8 0 10.248596 1.798926 -1.608074 230 8 0 8.011371 1.798926 -2.914495 231 6 0 6.821523 1.798926 -3.699815 232 1 0 6.218493 2.687738 -3.463404 233 1 0 6.218493 0.910114 -3.463404 234 6 0 7.239861 1.798926 -5.160035 235 1 0 7.838244 0.911639 -5.388716 236 1 0 7.838244 2.686213 -5.388716 237 1 0 6.354831 1.798926 -5.805563 238 6 0 11.518648 1.798926 -0.960950 239 1 0 11.610111 0.910066 -0.319635 240 1 0 11.610111 2.687786 -0.319635 241 6 0 12.583118 1.798926 -2.044409 242 1 0 13.580845 1.798926 -1.592147 243 1 0 12.487432 2.686183 -2.677817 244 1 0 12.487432 0.911669 -2.677817 245 8 0 7.979046 1.798926 6.932243 246 8 0 10.224704 1.798926 5.641151 247 6 0 6.783519 1.798926 7.710256 248 1 0 6.182283 0.910142 7.469796 249 1 0 6.182283 2.687710 7.469796 250 6 0 11.499577 1.798926 5.003822 251 1 0 11.596258 2.687831 4.363317 252 1 0 11.596258 0.910021 4.363317 253 6 0 12.555398 1.798926 6.095801 254 1 0 13.556746 1.798926 5.651607 255 1 0 12.454475 0.911690 6.728395 256 1 0 12.454475 2.686162 6.728395 257 6 0 7.192080 1.798926 9.173110 258 1 0 7.788783 0.911564 9.405960 259 1 0 6.302417 1.798926 9.812119 260 1 0 7.788783 2.686288 9.405960 261 8 0 -11.481254 1.798926 -2.932243 262 8 0 -13.726912 1.798926 -1.641150 263 8 0 -11.513580 1.798926 6.914495 264 8 0 -13.750805 1.798926 5.608075 265 6 0 -15.020857 1.798926 4.960950 266 1 0 -15.112320 0.910066 4.319635 267 1 0 -15.112320 2.687786 4.319635 268 6 0 -10.323732 1.798926 7.699815 269 1 0 -9.720702 0.910114 7.463404 270 1 0 -9.720702 2.687738 7.463404 271 6 0 -16.085327 1.798926 6.044410 272 1 0 -15.989641 0.911669 6.677817 273 1 0 -17.083054 1.798926 5.592148 274 1 0 -15.989641 2.686183 6.677817 275 6 0 -10.742070 1.798926 9.160036 276 1 0 -9.857039 1.798926 9.805564 277 1 0 -11.340452 0.911639 9.388716 278 1 0 -11.340452 2.686213 9.388716 279 6 0 -15.001786 1.798926 -1.003822 280 1 0 -15.098467 2.687831 -0.363316 281 1 0 -15.098467 0.910021 -0.363316 282 6 0 -16.057607 1.798926 -2.095800 283 1 0 -15.956684 2.686162 -2.728395 284 1 0 -17.058955 1.798926 -1.651606 285 1 0 -15.956684 0.911690 -2.728395 286 6 0 -10.285727 1.798926 -3.710256 287 1 0 -9.684491 0.910142 -3.469795 288 1 0 -9.684491 2.687710 -3.469795 289 6 0 -10.694288 1.798926 -5.173109 290 1 0 -9.804625 1.798926 -5.812119 291 1 0 -11.290992 2.686288 -5.405959 292 1 0 -11.290992 0.911564 -5.405959 293 8 0 -1.868492 1.798926 -4.301507 294 8 0 -1.633716 1.798926 8.301507 295 6 0 -2.820777 1.798926 9.093780 296 1 0 -3.424698 0.910184 8.860877 297 1 0 -3.424698 2.687668 8.860877 298 6 0 -2.395848 1.798926 10.551979 299 1 0 -1.796920 0.911362 10.778670 300 1 0 -3.277886 1.798926 11.201459 301 1 0 -1.796920 2.686490 10.778670 302 6 0 -0.681432 1.798926 -5.093780 303 1 0 -0.077511 2.687668 -4.860877 304 1 0 -0.077511 0.910184 -4.860877 305 6 0 -1.106360 1.798926 -6.551978 306 1 0 -0.224322 1.798926 -7.201459 307 1 0 -1.705288 2.686490 -6.778669 308 1 0 -1.705288 0.911362 -6.778669 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 3.5 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755640 -1.798791 -4.390381 2 6 0 0.532504 -1.798791 -5.085913 3 6 0 0.537285 -1.798791 -6.488706 4 6 0 1.749040 -1.798791 -7.191665 5 6 0 2.964440 -1.798791 -6.502764 6 6 0 2.968544 -1.798791 -5.090662 7 6 0 4.198516 -1.798791 -4.370620 8 1 0 -4.111811 -1.798791 -4.707634 9 6 0 -4.152296 -1.798791 -3.625914 10 6 0 -4.160669 -1.798791 -0.867308 11 6 0 -5.394774 -1.798791 -2.963356 12 6 0 -2.929092 -1.798791 -2.958299 13 6 0 -2.933262 -1.798791 -1.527445 14 6 0 -5.399099 -1.798791 -1.537570 15 1 0 -4.127401 -1.798791 0.214721 16 6 0 -6.657875 -1.798791 -3.696231 17 6 0 -9.106742 -1.798791 -5.115938 18 6 0 -6.689449 -1.798791 -5.113997 19 6 0 -7.883831 -1.798791 -2.989701 20 6 0 -9.090276 -1.798791 -3.734508 21 6 0 -7.872163 -1.798791 -5.826081 22 1 0 -5.760801 -1.798791 -5.665872 23 1 0 -10.036930 -1.798791 -3.214070 24 6 0 -7.888393 -1.798791 -1.527827 25 6 0 -7.895914 -1.798791 1.308416 26 6 0 -9.099718 -1.798791 -0.791037 27 6 0 -6.667129 -1.798791 -0.813133 28 6 0 -6.708385 -1.798791 0.604438 29 6 0 -9.125616 -1.798791 0.590232 30 1 0 -10.042779 -1.798791 -1.317863 31 1 0 -5.783193 -1.798791 1.162182 32 6 0 -1.715896 -1.798791 -3.699183 33 6 0 -0.693117 -1.798791 -4.357839 34 6 0 -1.722915 -1.798791 -0.782043 35 6 0 -0.696032 -1.798791 -0.129380 36 6 0 0.533940 -1.798791 0.590662 37 6 0 2.965200 -1.798791 1.988706 38 6 0 0.538044 -1.798791 2.002764 39 6 0 1.746844 -1.798791 -0.109619 40 6 0 2.969980 -1.798791 0.585913 41 6 0 1.753445 -1.798791 2.691665 42 1 0 -0.408985 -1.798791 2.527153 43 1 0 1.743401 -1.798791 -1.191790 44 1 0 3.894911 -1.798791 2.546620 45 1 0 1.759084 -1.798791 -3.308210 46 1 0 -0.392427 -1.798791 -7.046620 47 1 0 3.911469 -1.798791 -7.027153 48 6 0 5.225400 -1.798791 -3.717957 49 6 0 4.195601 -1.798791 -0.142160 50 6 0 5.218380 -1.798791 -0.800817 51 6 0 6.435746 -1.798791 -2.972555 52 6 0 8.897259 -1.798791 -1.536644 53 6 0 6.431576 -1.798791 -1.541701 54 6 0 7.663153 -1.798791 -3.632692 55 6 0 8.901583 -1.798791 -2.962430 56 6 0 7.654780 -1.798791 -0.874086 57 1 0 7.629885 -1.798791 -4.714721 58 1 0 7.614295 -1.798791 0.207635 59 6 0 10.169614 -1.798791 -3.686867 60 6 0 12.628100 -1.798791 -5.090231 61 6 0 11.390877 -1.798791 -2.972172 62 6 0 10.210869 -1.798791 -5.104438 63 6 0 11.398398 -1.798791 -5.808416 64 6 0 12.602202 -1.798791 -3.708963 65 1 0 9.285677 -1.798791 -5.662182 66 1 0 13.545263 -1.798791 -3.182137 67 6 0 10.160359 -1.798791 -0.803769 68 6 0 12.609227 -1.798791 0.615939 69 6 0 10.191933 -1.798791 0.613997 70 6 0 11.386315 -1.798791 -1.510298 71 6 0 12.592761 -1.798791 -0.765492 72 6 0 11.374647 -1.798791 1.326081 73 1 0 9.263286 -1.798791 1.165872 74 1 0 13.539414 -1.798791 -1.285930 75 8 0 13.750943 -1.798791 -5.858074 76 8 0 11.513718 -1.798791 -7.164495 77 6 0 10.323870 -1.798791 -7.949815 78 1 0 9.720840 -0.909979 -7.713404 79 1 0 9.720840 -2.687603 -7.713404 80 6 0 10.742208 -1.798791 -9.410035 81 1 0 11.340590 -2.686078 -9.638716 82 1 0 11.340590 -0.911504 -9.638716 83 1 0 9.857177 -1.798791 -10.055564 84 6 0 15.020995 -1.798791 -5.210950 85 1 0 15.112458 -2.687651 -4.569635 86 1 0 15.112458 -0.909931 -4.569635 87 6 0 16.085465 -1.798791 -6.294409 88 1 0 17.083192 -1.798791 -5.842147 89 1 0 15.989779 -0.911534 -6.927817 90 1 0 15.989779 -2.686048 -6.927817 91 8 0 11.481392 -1.798791 2.682243 92 8 0 13.727050 -1.798791 1.391151 93 6 0 10.285865 -1.798791 3.460256 94 1 0 9.684629 -2.687575 3.219795 95 1 0 9.684629 -0.910007 3.219795 96 6 0 15.001923 -1.798791 0.753822 97 1 0 15.098604 -0.909886 0.113317 98 1 0 15.098604 -2.687696 0.113317 99 6 0 16.057745 -1.798791 1.845801 100 1 0 17.059093 -1.798791 1.401607 101 1 0 15.956822 -2.686027 2.478395 102 1 0 15.956822 -0.911555 2.478395 103 6 0 10.694426 -1.798791 4.923110 104 1 0 11.291130 -2.686153 5.155960 105 1 0 9.804763 -1.798791 5.562119 106 1 0 11.291130 -0.911429 5.155960 107 8 0 -7.978908 -1.798791 -7.182243 108 8 0 -10.224566 -1.798791 -5.891150 109 8 0 -8.011234 -1.798791 2.664495 110 8 0 -10.248458 -1.798791 1.358075 111 6 0 -11.518511 -1.798791 0.710950 112 1 0 -11.609973 -2.687651 0.069635 113 1 0 -11.609973 -0.909931 0.069635 114 6 0 -6.821385 -1.798791 3.449815 115 1 0 -6.218355 -2.687603 3.213404 116 1 0 -6.218355 -0.909979 3.213404 117 6 0 -12.582980 -1.798791 1.794410 118 1 0 -12.487294 -2.686048 2.427817 119 1 0 -13.580708 -1.798791 1.342147 120 1 0 -12.487294 -0.911534 2.427817 121 6 0 -7.239723 -1.798791 4.910036 122 1 0 -6.354693 -1.798791 5.555564 123 1 0 -7.838106 -2.686078 5.138716 124 1 0 -7.838106 -0.911504 5.138716 125 6 0 -11.499439 -1.798791 -5.253822 126 1 0 -11.596120 -0.909886 -4.613316 127 1 0 -11.596120 -2.687696 -4.613316 128 6 0 -12.555260 -1.798791 -6.345800 129 1 0 -12.454337 -0.911555 -6.978395 130 1 0 -13.556608 -1.798791 -5.901607 131 1 0 -12.454337 -2.686027 -6.978395 132 6 0 -6.783381 -1.798791 -7.960256 133 1 0 -6.182145 -2.687575 -7.719795 134 1 0 -6.182145 -0.910007 -7.719795 135 6 0 -7.191942 -1.798791 -9.423110 136 1 0 -6.302279 -1.798791 -10.062119 137 1 0 -7.788646 -0.911429 -9.655960 138 1 0 -7.788646 -2.686153 -9.655960 139 8 0 1.633854 -1.798791 -8.551507 140 8 0 1.868630 -1.798791 4.051507 141 6 0 0.681570 -1.798791 4.843780 142 1 0 0.077649 -2.687533 4.610877 143 1 0 0.077649 -0.910049 4.610877 144 6 0 1.106498 -1.798791 6.301979 145 1 0 1.705426 -2.686355 6.528670 146 1 0 0.224460 -1.798791 6.951459 147 1 0 1.705426 -0.911227 6.528670 148 6 0 2.820914 -1.798791 -9.343780 149 1 0 3.424835 -0.910049 -9.110877 150 1 0 3.424835 -2.687533 -9.110877 151 6 0 2.395986 -1.798791 -10.801979 152 1 0 3.278024 -1.798791 -11.451459 153 1 0 1.797058 -0.911227 -11.028670 154 1 0 1.797058 -2.686355 -11.028670 155 6 0 -1.746844 1.798791 0.109619 156 6 0 -2.969980 1.798791 -0.585913 157 6 0 -2.965200 1.798791 -1.988706 158 6 0 -1.753445 1.798791 -2.691665 159 6 0 -0.538044 1.798791 -2.002764 160 6 0 -0.533940 1.798791 -0.590662 161 6 0 0.696032 1.798791 0.129380 162 1 0 -7.614295 1.798791 -0.207635 163 6 0 -7.654780 1.798791 0.874086 164 6 0 -7.663153 1.798791 3.632692 165 6 0 -8.897259 1.798791 1.536644 166 6 0 -6.431576 1.798791 1.541701 167 6 0 -6.435746 1.798791 2.972555 168 6 0 -8.901583 1.798791 2.962430 169 1 0 -7.629885 1.798791 4.714721 170 6 0 -10.160359 1.798791 0.803769 171 6 0 -12.609227 1.798791 -0.615939 172 6 0 -10.191933 1.798791 -0.613997 173 6 0 -11.386315 1.798791 1.510298 174 6 0 -12.592761 1.798791 0.765492 175 6 0 -11.374647 1.798791 -1.326081 176 1 0 -9.263286 1.798791 -1.165872 177 1 0 -13.539414 1.798791 1.285930 178 6 0 -11.390877 1.798791 2.972172 179 6 0 -11.398398 1.798791 5.808416 180 6 0 -12.602202 1.798791 3.708963 181 6 0 -10.169614 1.798791 3.686867 182 6 0 -10.210869 1.798791 5.104438 183 6 0 -12.628100 1.798791 5.090231 184 1 0 -13.545263 1.798791 3.182137 185 1 0 -9.285677 1.798791 5.662182 186 6 0 -5.218380 1.798791 0.800817 187 6 0 -4.195601 1.798791 0.142160 188 6 0 -5.225400 1.798791 3.717957 189 6 0 -4.198516 1.798791 4.370620 190 6 0 -2.968544 1.798791 5.090662 191 6 0 -0.537285 1.798791 6.488706 192 6 0 -2.964440 1.798791 6.502764 193 6 0 -1.755640 1.798791 4.390381 194 6 0 -0.532504 1.798791 5.085913 195 6 0 -1.749040 1.798791 7.191665 196 1 0 -3.911469 1.798791 7.027153 197 1 0 -1.759084 1.798791 3.308210 198 1 0 0.392427 1.798791 7.046620 199 1 0 -1.743401 1.798791 1.191790 200 1 0 -3.894911 1.798791 -2.546620 201 1 0 0.408985 1.798791 -2.527153 202 6 0 1.722915 1.798791 0.782043 203 6 0 0.693117 1.798791 4.357839 204 6 0 1.715896 1.798791 3.699183 205 6 0 2.933262 1.798791 1.527445 206 6 0 5.394774 1.798791 2.963356 207 6 0 2.929092 1.798791 2.958299 208 6 0 4.160669 1.798791 0.867308 209 6 0 5.399099 1.798791 1.537570 210 6 0 4.152296 1.798791 3.625914 211 1 0 4.127401 1.798791 -0.214721 212 1 0 4.111811 1.798791 4.707634 213 6 0 6.667129 1.798791 0.813133 214 6 0 9.125616 1.798791 -0.590232 215 6 0 7.888393 1.798791 1.527827 216 6 0 6.708385 1.798791 -0.604438 217 6 0 7.895914 1.798791 -1.308416 218 6 0 9.099718 1.798791 0.791037 219 1 0 5.783193 1.798791 -1.162182 220 1 0 10.042779 1.798791 1.317863 221 6 0 6.657875 1.798791 3.696231 222 6 0 9.106742 1.798791 5.115938 223 6 0 6.689449 1.798791 5.113997 224 6 0 7.883831 1.798791 2.989701 225 6 0 9.090276 1.798791 3.734508 226 6 0 7.872163 1.798791 5.826081 227 1 0 5.760801 1.798791 5.665872 228 1 0 10.036930 1.798791 3.214070 229 8 0 10.248458 1.798791 -1.358075 230 8 0 8.011234 1.798791 -2.664495 231 6 0 6.821385 1.798791 -3.449815 232 1 0 6.218355 2.687603 -3.213404 233 1 0 6.218355 0.909979 -3.213404 234 6 0 7.239723 1.798791 -4.910036 235 1 0 7.838106 0.911504 -5.138716 236 1 0 7.838106 2.686078 -5.138716 237 1 0 6.354693 1.798791 -5.555564 238 6 0 11.518511 1.798791 -0.710950 239 1 0 11.609973 0.909931 -0.069635 240 1 0 11.609973 2.687651 -0.069635 241 6 0 12.582980 1.798791 -1.794410 242 1 0 13.580708 1.798791 -1.342147 243 1 0 12.487294 2.686048 -2.427817 244 1 0 12.487294 0.911534 -2.427817 245 8 0 7.978908 1.798791 7.182243 246 8 0 10.224566 1.798791 5.891150 247 6 0 6.783381 1.798791 7.960256 248 1 0 6.182145 0.910007 7.719795 249 1 0 6.182145 2.687575 7.719795 250 6 0 11.499439 1.798791 5.253822 251 1 0 11.596120 2.687696 4.613316 252 1 0 11.596120 0.909886 4.613316 253 6 0 12.555260 1.798791 6.345800 254 1 0 13.556608 1.798791 5.901607 255 1 0 12.454337 0.911555 6.978395 256 1 0 12.454337 2.686027 6.978395 257 6 0 7.191942 1.798791 9.423110 258 1 0 7.788646 0.911429 9.655960 259 1 0 6.302279 1.798791 10.062119 260 1 0 7.788646 2.686153 9.655960 261 8 0 -11.481392 1.798791 -2.682243 262 8 0 -13.727050 1.798791 -1.391151 263 8 0 -11.513718 1.798791 7.164495 264 8 0 -13.750943 1.798791 5.858074 265 6 0 -15.020995 1.798791 5.210950 266 1 0 -15.112458 0.909931 4.569635 267 1 0 -15.112458 2.687651 4.569635 268 6 0 -10.323870 1.798791 7.949815 269 1 0 -9.720840 0.909979 7.713404 270 1 0 -9.720840 2.687603 7.713404 271 6 0 -16.085465 1.798791 6.294409 272 1 0 -15.989779 0.911534 6.927817 273 1 0 -17.083192 1.798791 5.842147 274 1 0 -15.989779 2.686048 6.927817 275 6 0 -10.742208 1.798791 9.410035 276 1 0 -9.857177 1.798791 10.055564 277 1 0 -11.340590 0.911504 9.638716 278 1 0 -11.340590 2.686078 9.638716 279 6 0 -15.001923 1.798791 -0.753822 280 1 0 -15.098604 2.687696 -0.113317 281 1 0 -15.098604 0.909886 -0.113317 282 6 0 -16.057745 1.798791 -1.845801 283 1 0 -15.956822 2.686027 -2.478395 284 1 0 -17.059093 1.798791 -1.401607 285 1 0 -15.956822 0.911555 -2.478395 286 6 0 -10.285865 1.798791 -3.460256 287 1 0 -9.684629 0.910007 -3.219795 288 1 0 -9.684629 2.687575 -3.219795 289 6 0 -10.694426 1.798791 -4.923110 290 1 0 -9.804763 1.798791 -5.562119 291 1 0 -11.291130 2.686153 -5.155960 292 1 0 -11.291130 0.911429 -5.155960 293 8 0 -1.868630 1.798791 -4.051507 294 8 0 -1.633854 1.798791 8.551507 295 6 0 -2.820914 1.798791 9.343780 296 1 0 -3.424835 0.910049 9.110877 297 1 0 -3.424835 2.687533 9.110877 298 6 0 -2.395986 1.798791 10.801979 299 1 0 -1.797058 0.911227 11.028670 300 1 0 -3.278024 1.798791 11.451459 301 1 0 -1.797058 2.686355 11.028670 302 6 0 -0.681570 1.798791 -4.843780 303 1 0 -0.077649 2.687533 -4.610877 304 1 0 -0.077649 0.910049 -4.610877 305 6 0 -1.106498 1.798791 -6.301979 306 1 0 -0.224460 1.798791 -6.951459 307 1 0 -1.705426 2.686355 -6.528670 308 1 0 -1.705426 0.911227 -6.528670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 3.5 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755778 -1.798657 -4.640381 2 6 0 0.532642 -1.798657 -5.335913 3 6 0 0.537423 -1.798657 -6.738706 4 6 0 1.749178 -1.798657 -7.441665 5 6 0 2.964578 -1.798657 -6.752764 6 6 0 2.968682 -1.798657 -5.340662 7 6 0 4.198654 -1.798657 -4.620620 8 1 0 -4.111673 -1.798657 -4.957634 9 6 0 -4.152158 -1.798657 -3.875914 10 6 0 -4.160531 -1.798657 -1.117308 11 6 0 -5.394636 -1.798657 -3.213356 12 6 0 -2.928954 -1.798657 -3.208299 13 6 0 -2.933124 -1.798657 -1.777445 14 6 0 -5.398961 -1.798657 -1.787570 15 1 0 -4.127263 -1.798657 -0.035278 16 6 0 -6.657737 -1.798657 -3.946230 17 6 0 -9.106605 -1.798657 -5.365938 18 6 0 -6.689311 -1.798657 -5.363996 19 6 0 -7.883693 -1.798657 -3.239701 20 6 0 -9.090139 -1.798657 -3.984508 21 6 0 -7.872025 -1.798657 -6.076080 22 1 0 -5.760663 -1.798657 -5.915872 23 1 0 -10.036792 -1.798657 -3.464070 24 6 0 -7.888255 -1.798657 -1.777827 25 6 0 -7.895776 -1.798657 1.058416 26 6 0 -9.099580 -1.798657 -1.041036 27 6 0 -6.666991 -1.798657 -1.063133 28 6 0 -6.708247 -1.798657 0.354438 29 6 0 -9.125478 -1.798657 0.340232 30 1 0 -10.042641 -1.798657 -1.567862 31 1 0 -5.783055 -1.798657 0.912182 32 6 0 -1.715758 -1.798657 -3.949183 33 6 0 -0.692979 -1.798657 -4.607839 34 6 0 -1.722777 -1.798657 -1.032043 35 6 0 -0.695894 -1.798657 -0.379380 36 6 0 0.534078 -1.798657 0.340662 37 6 0 2.965337 -1.798657 1.738706 38 6 0 0.538182 -1.798657 1.752764 39 6 0 1.746982 -1.798657 -0.359618 40 6 0 2.970118 -1.798657 0.335913 41 6 0 1.753582 -1.798657 2.441665 42 1 0 -0.408847 -1.798657 2.277154 43 1 0 1.743539 -1.798657 -1.441790 44 1 0 3.895049 -1.798657 2.296620 45 1 0 1.759221 -1.798657 -3.558210 46 1 0 -0.392289 -1.798657 -7.296620 47 1 0 3.911607 -1.798657 -7.277153 48 6 0 5.225537 -1.798657 -3.967957 49 6 0 4.195739 -1.798657 -0.392160 50 6 0 5.218518 -1.798657 -1.050817 51 6 0 6.435884 -1.798657 -3.222555 52 6 0 8.897396 -1.798657 -1.786644 53 6 0 6.431714 -1.798657 -1.791701 54 6 0 7.663291 -1.798657 -3.882692 55 6 0 8.901721 -1.798657 -3.212430 56 6 0 7.654918 -1.798657 -1.124086 57 1 0 7.630023 -1.798657 -4.964721 58 1 0 7.614433 -1.798657 -0.042365 59 6 0 10.169751 -1.798657 -3.936867 60 6 0 12.628238 -1.798657 -5.340231 61 6 0 11.391015 -1.798657 -3.222172 62 6 0 10.211007 -1.798657 -5.354438 63 6 0 11.398536 -1.798657 -6.058415 64 6 0 12.602340 -1.798657 -3.958963 65 1 0 9.285815 -1.798657 -5.912182 66 1 0 13.545401 -1.798657 -3.432137 67 6 0 10.160497 -1.798657 -1.053769 68 6 0 12.609365 -1.798657 0.365939 69 6 0 10.192071 -1.798657 0.363997 70 6 0 11.386453 -1.798657 -1.760298 71 6 0 12.592899 -1.798657 -1.015492 72 6 0 11.374785 -1.798657 1.076081 73 1 0 9.263424 -1.798657 0.915872 74 1 0 13.539552 -1.798657 -1.535930 75 8 0 13.751081 -1.798657 -6.108074 76 8 0 11.513856 -1.798657 -7.414495 77 6 0 10.324008 -1.798657 -8.199815 78 1 0 9.720978 -0.909845 -7.963404 79 1 0 9.720978 -2.687469 -7.963404 80 6 0 10.742345 -1.798657 -9.660035 81 1 0 11.340728 -2.685944 -9.888716 82 1 0 11.340728 -0.911370 -9.888716 83 1 0 9.857315 -1.798657 -10.305563 84 6 0 15.021133 -1.798657 -5.460950 85 1 0 15.112596 -2.687517 -4.819635 86 1 0 15.112596 -0.909797 -4.819635 87 6 0 16.085603 -1.798657 -6.544409 88 1 0 17.083330 -1.798657 -6.092147 89 1 0 15.989917 -0.911400 -7.177817 90 1 0 15.989917 -2.685914 -7.177817 91 8 0 11.481530 -1.798657 2.432243 92 8 0 13.727188 -1.798657 1.141151 93 6 0 10.286003 -1.798657 3.210256 94 1 0 9.684767 -2.687441 2.969796 95 1 0 9.684767 -0.909873 2.969796 96 6 0 15.002061 -1.798657 0.503822 97 1 0 15.098742 -0.909752 -0.136683 98 1 0 15.098742 -2.687562 -0.136683 99 6 0 16.057882 -1.798657 1.595801 100 1 0 17.059231 -1.798657 1.151607 101 1 0 15.956959 -2.685893 2.228395 102 1 0 15.956959 -0.911421 2.228395 103 6 0 10.694564 -1.798657 4.673110 104 1 0 11.291268 -2.686019 4.905960 105 1 0 9.804901 -1.798657 5.312119 106 1 0 11.291268 -0.911295 4.905960 107 8 0 -7.978770 -1.798657 -7.432243 108 8 0 -10.224428 -1.798657 -6.141150 109 8 0 -8.011096 -1.798657 2.414495 110 8 0 -10.248321 -1.798657 1.108075 111 6 0 -11.518373 -1.798657 0.460950 112 1 0 -11.609836 -2.687517 -0.180365 113 1 0 -11.609836 -0.909797 -0.180365 114 6 0 -6.821247 -1.798657 3.199815 115 1 0 -6.218218 -2.687469 2.963404 116 1 0 -6.218218 -0.909845 2.963404 117 6 0 -12.582843 -1.798657 1.544410 118 1 0 -12.487157 -2.685914 2.177817 119 1 0 -13.580570 -1.798657 1.092148 120 1 0 -12.487157 -0.911400 2.177817 121 6 0 -7.239585 -1.798657 4.660036 122 1 0 -6.354555 -1.798657 5.305564 123 1 0 -7.837968 -2.685944 4.888716 124 1 0 -7.837968 -0.911370 4.888716 125 6 0 -11.499301 -1.798657 -5.503822 126 1 0 -11.595982 -0.909752 -4.863316 127 1 0 -11.595982 -2.687562 -4.863316 128 6 0 -12.555122 -1.798657 -6.595800 129 1 0 -12.454199 -0.911421 -7.228394 130 1 0 -13.556471 -1.798657 -6.151606 131 1 0 -12.454199 -2.685893 -7.228394 132 6 0 -6.783243 -1.798657 -8.210256 133 1 0 -6.182007 -2.687441 -7.969795 134 1 0 -6.182007 -0.909873 -7.969795 135 6 0 -7.191804 -1.798657 -9.673109 136 1 0 -6.302141 -1.798657 -10.312119 137 1 0 -7.788508 -0.911295 -9.905959 138 1 0 -7.788508 -2.686019 -9.905959 139 8 0 1.633992 -1.798657 -8.801507 140 8 0 1.868768 -1.798657 3.801507 141 6 0 0.681708 -1.798657 4.593780 142 1 0 0.077787 -2.687399 4.360877 143 1 0 0.077787 -0.909915 4.360877 144 6 0 1.106636 -1.798657 6.051979 145 1 0 1.705564 -2.686221 6.278670 146 1 0 0.224598 -1.798657 6.701459 147 1 0 1.705564 -0.911093 6.278670 148 6 0 2.821052 -1.798657 -9.593780 149 1 0 3.424973 -0.909915 -9.360877 150 1 0 3.424973 -2.687399 -9.360877 151 6 0 2.396124 -1.798657 -11.051978 152 1 0 3.278162 -1.798657 -11.701459 153 1 0 1.797196 -0.911093 -11.278669 154 1 0 1.797196 -2.686221 -11.278669 155 6 0 -1.746982 1.798657 0.359618 156 6 0 -2.970118 1.798657 -0.335913 157 6 0 -2.965337 1.798657 -1.738706 158 6 0 -1.753582 1.798657 -2.441665 159 6 0 -0.538182 1.798657 -1.752764 160 6 0 -0.534078 1.798657 -0.340662 161 6 0 0.695894 1.798657 0.379380 162 1 0 -7.614433 1.798657 0.042365 163 6 0 -7.654918 1.798657 1.124086 164 6 0 -7.663291 1.798657 3.882692 165 6 0 -8.897396 1.798657 1.786644 166 6 0 -6.431714 1.798657 1.791701 167 6 0 -6.435884 1.798657 3.222555 168 6 0 -8.901721 1.798657 3.212430 169 1 0 -7.630023 1.798657 4.964721 170 6 0 -10.160497 1.798657 1.053769 171 6 0 -12.609365 1.798657 -0.365939 172 6 0 -10.192071 1.798657 -0.363997 173 6 0 -11.386453 1.798657 1.760298 174 6 0 -12.592899 1.798657 1.015492 175 6 0 -11.374785 1.798657 -1.076081 176 1 0 -9.263424 1.798657 -0.915872 177 1 0 -13.539552 1.798657 1.535930 178 6 0 -11.391015 1.798657 3.222172 179 6 0 -11.398536 1.798657 6.058415 180 6 0 -12.602340 1.798657 3.958963 181 6 0 -10.169751 1.798657 3.936867 182 6 0 -10.211007 1.798657 5.354438 183 6 0 -12.628238 1.798657 5.340231 184 1 0 -13.545401 1.798657 3.432137 185 1 0 -9.285815 1.798657 5.912182 186 6 0 -5.218518 1.798657 1.050817 187 6 0 -4.195739 1.798657 0.392160 188 6 0 -5.225537 1.798657 3.967957 189 6 0 -4.198654 1.798657 4.620620 190 6 0 -2.968682 1.798657 5.340662 191 6 0 -0.537423 1.798657 6.738706 192 6 0 -2.964578 1.798657 6.752764 193 6 0 -1.755778 1.798657 4.640381 194 6 0 -0.532642 1.798657 5.335913 195 6 0 -1.749178 1.798657 7.441665 196 1 0 -3.911607 1.798657 7.277153 197 1 0 -1.759221 1.798657 3.558210 198 1 0 0.392289 1.798657 7.296620 199 1 0 -1.743539 1.798657 1.441790 200 1 0 -3.895049 1.798657 -2.296620 201 1 0 0.408847 1.798657 -2.277154 202 6 0 1.722777 1.798657 1.032043 203 6 0 0.692979 1.798657 4.607839 204 6 0 1.715758 1.798657 3.949183 205 6 0 2.933124 1.798657 1.777445 206 6 0 5.394636 1.798657 3.213356 207 6 0 2.928954 1.798657 3.208299 208 6 0 4.160531 1.798657 1.117308 209 6 0 5.398961 1.798657 1.787570 210 6 0 4.152158 1.798657 3.875914 211 1 0 4.127263 1.798657 0.035278 212 1 0 4.111673 1.798657 4.957634 213 6 0 6.666991 1.798657 1.063133 214 6 0 9.125478 1.798657 -0.340232 215 6 0 7.888255 1.798657 1.777827 216 6 0 6.708247 1.798657 -0.354438 217 6 0 7.895776 1.798657 -1.058416 218 6 0 9.099580 1.798657 1.041036 219 1 0 5.783055 1.798657 -0.912182 220 1 0 10.042641 1.798657 1.567862 221 6 0 6.657737 1.798657 3.946230 222 6 0 9.106605 1.798657 5.365938 223 6 0 6.689311 1.798657 5.363996 224 6 0 7.883693 1.798657 3.239701 225 6 0 9.090139 1.798657 3.984508 226 6 0 7.872025 1.798657 6.076080 227 1 0 5.760663 1.798657 5.915872 228 1 0 10.036792 1.798657 3.464070 229 8 0 10.248321 1.798657 -1.108075 230 8 0 8.011096 1.798657 -2.414495 231 6 0 6.821247 1.798657 -3.199815 232 1 0 6.218218 2.687469 -2.963404 233 1 0 6.218218 0.909845 -2.963404 234 6 0 7.239585 1.798657 -4.660036 235 1 0 7.837968 0.911370 -4.888716 236 1 0 7.837968 2.685944 -4.888716 237 1 0 6.354555 1.798657 -5.305564 238 6 0 11.518373 1.798657 -0.460950 239 1 0 11.609836 0.909797 0.180365 240 1 0 11.609836 2.687517 0.180365 241 6 0 12.582843 1.798657 -1.544410 242 1 0 13.580570 1.798657 -1.092148 243 1 0 12.487157 2.685914 -2.177817 244 1 0 12.487157 0.911400 -2.177817 245 8 0 7.978770 1.798657 7.432243 246 8 0 10.224428 1.798657 6.141150 247 6 0 6.783243 1.798657 8.210256 248 1 0 6.182007 0.909873 7.969795 249 1 0 6.182007 2.687441 7.969795 250 6 0 11.499301 1.798657 5.503822 251 1 0 11.595982 2.687562 4.863316 252 1 0 11.595982 0.909752 4.863316 253 6 0 12.555122 1.798657 6.595800 254 1 0 13.556471 1.798657 6.151606 255 1 0 12.454199 0.911421 7.228394 256 1 0 12.454199 2.685893 7.228394 257 6 0 7.191804 1.798657 9.673109 258 1 0 7.788508 0.911295 9.905959 259 1 0 6.302141 1.798657 10.312119 260 1 0 7.788508 2.686019 9.905959 261 8 0 -11.481530 1.798657 -2.432243 262 8 0 -13.727188 1.798657 -1.141151 263 8 0 -11.513856 1.798657 7.414495 264 8 0 -13.751081 1.798657 6.108074 265 6 0 -15.021133 1.798657 5.460950 266 1 0 -15.112596 0.909797 4.819635 267 1 0 -15.112596 2.687517 4.819635 268 6 0 -10.324008 1.798657 8.199815 269 1 0 -9.720978 0.909845 7.963404 270 1 0 -9.720978 2.687469 7.963404 271 6 0 -16.085603 1.798657 6.544409 272 1 0 -15.989917 0.911400 7.177817 273 1 0 -17.083330 1.798657 6.092147 274 1 0 -15.989917 2.685914 7.177817 275 6 0 -10.742345 1.798657 9.660035 276 1 0 -9.857315 1.798657 10.305563 277 1 0 -11.340728 0.911370 9.888716 278 1 0 -11.340728 2.685944 9.888716 279 6 0 -15.002061 1.798657 -0.503822 280 1 0 -15.098742 2.687562 0.136683 281 1 0 -15.098742 0.909752 0.136683 282 6 0 -16.057882 1.798657 -1.595801 283 1 0 -15.956959 2.685893 -2.228395 284 1 0 -17.059231 1.798657 -1.151607 285 1 0 -15.956959 0.911421 -2.228395 286 6 0 -10.286003 1.798657 -3.210256 287 1 0 -9.684767 0.909873 -2.969796 288 1 0 -9.684767 2.687441 -2.969796 289 6 0 -10.694564 1.798657 -4.673110 290 1 0 -9.804901 1.798657 -5.312119 291 1 0 -11.291268 2.686019 -4.905960 292 1 0 -11.291268 0.911295 -4.905960 293 8 0 -1.868768 1.798657 -3.801507 294 8 0 -1.633992 1.798657 8.801507 295 6 0 -2.821052 1.798657 9.593780 296 1 0 -3.424973 0.909915 9.360877 297 1 0 -3.424973 2.687399 9.360877 298 6 0 -2.396124 1.798657 11.051978 299 1 0 -1.797196 0.911093 11.278669 300 1 0 -3.278162 1.798657 11.701459 301 1 0 -1.797196 2.686221 11.278669 302 6 0 -0.681708 1.798657 -4.593780 303 1 0 -0.077787 2.687399 -4.360877 304 1 0 -0.077787 0.909915 -4.360877 305 6 0 -1.106636 1.798657 -6.051979 306 1 0 -0.224598 1.798657 -6.701459 307 1 0 -1.705564 2.686221 -6.278670 308 1 0 -1.705564 0.911093 -6.278670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754536 -1.799865 -2.390381 2 6 0 0.531400 -1.799865 -3.085913 3 6 0 0.536181 -1.799865 -4.488706 4 6 0 1.747936 -1.799865 -5.191665 5 6 0 2.963336 -1.799865 -4.502764 6 6 0 2.967440 -1.799865 -3.090662 7 6 0 4.197412 -1.799865 -2.370620 8 1 0 -4.112915 -1.799865 -2.707634 9 6 0 -4.153400 -1.799865 -1.625914 10 6 0 -4.161773 -1.799865 1.132692 11 6 0 -5.395878 -1.799865 -0.963356 12 6 0 -2.930196 -1.799865 -0.958299 13 6 0 -2.934366 -1.799865 0.472555 14 6 0 -5.400203 -1.799865 0.462430 15 1 0 -4.128505 -1.799865 2.214721 16 6 0 -6.658979 -1.799865 -1.696231 17 6 0 -9.107846 -1.799865 -3.115938 18 6 0 -6.690553 -1.799865 -3.113997 19 6 0 -7.884935 -1.799865 -0.989701 20 6 0 -9.091380 -1.799865 -1.734508 21 6 0 -7.873267 -1.799865 -3.826081 22 1 0 -5.761905 -1.799865 -3.665872 23 1 0 -10.038034 -1.799865 -1.214070 24 6 0 -7.889497 -1.799865 0.472172 25 6 0 -7.897018 -1.799865 3.308416 26 6 0 -9.100822 -1.799865 1.208963 27 6 0 -6.668233 -1.799865 1.186867 28 6 0 -6.709489 -1.799865 2.604438 29 6 0 -9.126720 -1.799865 2.590232 30 1 0 -10.043883 -1.799865 0.682137 31 1 0 -5.784297 -1.799865 3.162182 32 6 0 -1.717000 -1.799865 -1.699183 33 6 0 -0.694221 -1.799865 -2.357839 34 6 0 -1.724019 -1.799865 1.217957 35 6 0 -0.697136 -1.799865 1.870620 36 6 0 0.532836 -1.799865 2.590662 37 6 0 2.964096 -1.799865 3.988706 38 6 0 0.536940 -1.799865 4.002764 39 6 0 1.745740 -1.799865 1.890381 40 6 0 2.968876 -1.799865 2.585913 41 6 0 1.752341 -1.799865 4.691665 42 1 0 -0.410089 -1.799865 4.527153 43 1 0 1.742297 -1.799865 0.808210 44 1 0 3.893807 -1.799865 4.546620 45 1 0 1.757980 -1.799865 -1.308210 46 1 0 -0.393531 -1.799865 -5.046620 47 1 0 3.910365 -1.799865 -5.027153 48 6 0 5.224296 -1.799865 -1.717957 49 6 0 4.194497 -1.799865 1.857840 50 6 0 5.217276 -1.799865 1.199183 51 6 0 6.434642 -1.799865 -0.972555 52 6 0 8.896155 -1.799865 0.463356 53 6 0 6.430472 -1.799865 0.458299 54 6 0 7.662049 -1.799865 -1.632692 55 6 0 8.900479 -1.799865 -0.962430 56 6 0 7.653676 -1.799865 1.125914 57 1 0 7.628781 -1.799865 -2.714721 58 1 0 7.613191 -1.799865 2.207635 59 6 0 10.168510 -1.799865 -1.686867 60 6 0 12.626996 -1.799865 -3.090231 61 6 0 11.389773 -1.799865 -0.972172 62 6 0 10.209765 -1.799865 -3.104438 63 6 0 11.397294 -1.799865 -3.808416 64 6 0 12.601098 -1.799865 -1.708963 65 1 0 9.284573 -1.799865 -3.662182 66 1 0 13.544159 -1.799865 -1.182137 67 6 0 10.159255 -1.799865 1.196231 68 6 0 12.608123 -1.799865 2.615939 69 6 0 10.190829 -1.799865 2.613997 70 6 0 11.385211 -1.799865 0.489702 71 6 0 12.591657 -1.799865 1.234508 72 6 0 11.373543 -1.799865 3.326081 73 1 0 9.262182 -1.799865 3.165872 74 1 0 13.538310 -1.799865 0.714070 75 8 0 13.749839 -1.799865 -3.858074 76 8 0 11.512614 -1.799865 -5.164495 77 6 0 10.322766 -1.799865 -5.949815 78 1 0 9.719736 -0.911053 -5.713404 79 1 0 9.719736 -2.688677 -5.713404 80 6 0 10.741104 -1.799865 -7.410036 81 1 0 11.339486 -2.687152 -7.638716 82 1 0 11.339486 -0.912578 -7.638716 83 1 0 9.856073 -1.799865 -8.055564 84 6 0 15.019891 -1.799865 -3.210950 85 1 0 15.111354 -2.688725 -2.569635 86 1 0 15.111354 -0.911005 -2.569635 87 6 0 16.084361 -1.799865 -4.294410 88 1 0 17.082088 -1.799865 -3.842147 89 1 0 15.988675 -0.912608 -4.927817 90 1 0 15.988675 -2.687122 -4.927817 91 8 0 11.480288 -1.799865 4.682243 92 8 0 13.725946 -1.799865 3.391150 93 6 0 10.284761 -1.799865 5.460256 94 1 0 9.683525 -2.688649 5.219795 95 1 0 9.683525 -0.911081 5.219795 96 6 0 15.000819 -1.799865 2.753822 97 1 0 15.097501 -0.910960 2.113317 98 1 0 15.097501 -2.688770 2.113317 99 6 0 16.056641 -1.799865 3.845801 100 1 0 17.057989 -1.799865 3.401607 101 1 0 15.955718 -2.687101 4.478395 102 1 0 15.955718 -0.912629 4.478395 103 6 0 10.693322 -1.799865 6.923110 104 1 0 11.290026 -2.687227 7.155960 105 1 0 9.803659 -1.799865 7.562119 106 1 0 11.290026 -0.912503 7.155960 107 8 0 -7.980012 -1.799865 -5.182243 108 8 0 -10.225670 -1.799865 -3.891150 109 8 0 -8.012338 -1.799865 4.664495 110 8 0 -10.249562 -1.799865 3.358075 111 6 0 -11.519615 -1.799865 2.710950 112 1 0 -11.611077 -2.688725 2.069635 113 1 0 -11.611077 -0.911005 2.069635 114 6 0 -6.822489 -1.799865 5.449815 115 1 0 -6.219459 -2.688677 5.213404 116 1 0 -6.219459 -0.911053 5.213404 117 6 0 -12.584084 -1.799865 3.794410 118 1 0 -12.488398 -2.687122 4.427817 119 1 0 -13.581812 -1.799865 3.342147 120 1 0 -12.488398 -0.912608 4.427817 121 6 0 -7.240827 -1.799865 6.910036 122 1 0 -6.355797 -1.799865 7.555564 123 1 0 -7.839210 -2.687152 7.138716 124 1 0 -7.839210 -0.912578 7.138716 125 6 0 -11.500543 -1.799865 -3.253822 126 1 0 -11.597224 -0.910960 -2.613316 127 1 0 -11.597224 -2.688770 -2.613316 128 6 0 -12.556364 -1.799865 -4.345801 129 1 0 -12.455441 -0.912629 -4.978395 130 1 0 -13.557712 -1.799865 -3.901607 131 1 0 -12.455441 -2.687101 -4.978395 132 6 0 -6.784485 -1.799865 -5.960256 133 1 0 -6.183249 -2.688649 -5.719795 134 1 0 -6.183249 -0.911081 -5.719795 135 6 0 -7.193046 -1.799865 -7.423110 136 1 0 -6.303383 -1.799865 -8.062119 137 1 0 -7.789750 -0.912503 -7.655960 138 1 0 -7.789750 -2.687227 -7.655960 139 8 0 1.632750 -1.799865 -6.551507 140 8 0 1.867526 -1.799865 6.051507 141 6 0 0.680466 -1.799865 6.843780 142 1 0 0.076545 -2.688607 6.610877 143 1 0 0.076545 -0.911123 6.610877 144 6 0 1.105394 -1.799865 8.301979 145 1 0 1.704322 -2.687429 8.528670 146 1 0 0.223356 -1.799865 8.951459 147 1 0 1.704322 -0.912301 8.528670 148 6 0 2.819810 -1.799865 -7.343780 149 1 0 3.423731 -0.911123 -7.110877 150 1 0 3.423731 -2.688607 -7.110877 151 6 0 2.394882 -1.799865 -8.801979 152 1 0 3.276920 -1.799865 -9.451459 153 1 0 1.795954 -0.912301 -9.028670 154 1 0 1.795954 -2.687429 -9.028670 155 6 0 -1.745740 1.799865 -1.890381 156 6 0 -2.968876 1.799865 -2.585913 157 6 0 -2.964096 1.799865 -3.988706 158 6 0 -1.752341 1.799865 -4.691665 159 6 0 -0.536940 1.799865 -4.002764 160 6 0 -0.532836 1.799865 -2.590662 161 6 0 0.697136 1.799865 -1.870620 162 1 0 -7.613191 1.799865 -2.207635 163 6 0 -7.653676 1.799865 -1.125914 164 6 0 -7.662049 1.799865 1.632692 165 6 0 -8.896155 1.799865 -0.463356 166 6 0 -6.430472 1.799865 -0.458299 167 6 0 -6.434642 1.799865 0.972555 168 6 0 -8.900479 1.799865 0.962430 169 1 0 -7.628781 1.799865 2.714721 170 6 0 -10.159255 1.799865 -1.196231 171 6 0 -12.608123 1.799865 -2.615939 172 6 0 -10.190829 1.799865 -2.613997 173 6 0 -11.385211 1.799865 -0.489702 174 6 0 -12.591657 1.799865 -1.234508 175 6 0 -11.373543 1.799865 -3.326081 176 1 0 -9.262182 1.799865 -3.165872 177 1 0 -13.538310 1.799865 -0.714070 178 6 0 -11.389773 1.799865 0.972172 179 6 0 -11.397294 1.799865 3.808416 180 6 0 -12.601098 1.799865 1.708963 181 6 0 -10.168510 1.799865 1.686867 182 6 0 -10.209765 1.799865 3.104438 183 6 0 -12.626996 1.799865 3.090231 184 1 0 -13.544159 1.799865 1.182137 185 1 0 -9.284573 1.799865 3.662182 186 6 0 -5.217276 1.799865 -1.199183 187 6 0 -4.194497 1.799865 -1.857840 188 6 0 -5.224296 1.799865 1.717957 189 6 0 -4.197412 1.799865 2.370620 190 6 0 -2.967440 1.799865 3.090662 191 6 0 -0.536181 1.799865 4.488706 192 6 0 -2.963336 1.799865 4.502764 193 6 0 -1.754536 1.799865 2.390381 194 6 0 -0.531400 1.799865 3.085913 195 6 0 -1.747936 1.799865 5.191665 196 1 0 -3.910365 1.799865 5.027153 197 1 0 -1.757980 1.799865 1.308210 198 1 0 0.393531 1.799865 5.046620 199 1 0 -1.742297 1.799865 -0.808210 200 1 0 -3.893807 1.799865 -4.546620 201 1 0 0.410089 1.799865 -4.527153 202 6 0 1.724019 1.799865 -1.217957 203 6 0 0.694221 1.799865 2.357839 204 6 0 1.717000 1.799865 1.699183 205 6 0 2.934366 1.799865 -0.472555 206 6 0 5.395878 1.799865 0.963356 207 6 0 2.930196 1.799865 0.958299 208 6 0 4.161773 1.799865 -1.132692 209 6 0 5.400203 1.799865 -0.462430 210 6 0 4.153400 1.799865 1.625914 211 1 0 4.128505 1.799865 -2.214721 212 1 0 4.112915 1.799865 2.707634 213 6 0 6.668233 1.799865 -1.186867 214 6 0 9.126720 1.799865 -2.590232 215 6 0 7.889497 1.799865 -0.472172 216 6 0 6.709489 1.799865 -2.604438 217 6 0 7.897018 1.799865 -3.308416 218 6 0 9.100822 1.799865 -1.208963 219 1 0 5.784297 1.799865 -3.162182 220 1 0 10.043883 1.799865 -0.682137 221 6 0 6.658979 1.799865 1.696231 222 6 0 9.107846 1.799865 3.115938 223 6 0 6.690553 1.799865 3.113997 224 6 0 7.884935 1.799865 0.989701 225 6 0 9.091380 1.799865 1.734508 226 6 0 7.873267 1.799865 3.826081 227 1 0 5.761905 1.799865 3.665872 228 1 0 10.038034 1.799865 1.214070 229 8 0 10.249562 1.799865 -3.358075 230 8 0 8.012338 1.799865 -4.664495 231 6 0 6.822489 1.799865 -5.449815 232 1 0 6.219459 2.688677 -5.213404 233 1 0 6.219459 0.911053 -5.213404 234 6 0 7.240827 1.799865 -6.910036 235 1 0 7.839210 0.912578 -7.138716 236 1 0 7.839210 2.687152 -7.138716 237 1 0 6.355797 1.799865 -7.555564 238 6 0 11.519615 1.799865 -2.710950 239 1 0 11.611077 0.911005 -2.069635 240 1 0 11.611077 2.688725 -2.069635 241 6 0 12.584084 1.799865 -3.794410 242 1 0 13.581812 1.799865 -3.342147 243 1 0 12.488398 2.687122 -4.427817 244 1 0 12.488398 0.912608 -4.427817 245 8 0 7.980012 1.799865 5.182243 246 8 0 10.225670 1.799865 3.891150 247 6 0 6.784485 1.799865 5.960256 248 1 0 6.183249 0.911081 5.719795 249 1 0 6.183249 2.688649 5.719795 250 6 0 11.500543 1.799865 3.253822 251 1 0 11.597224 2.688770 2.613316 252 1 0 11.597224 0.910960 2.613316 253 6 0 12.556364 1.799865 4.345801 254 1 0 13.557712 1.799865 3.901607 255 1 0 12.455441 0.912629 4.978395 256 1 0 12.455441 2.687101 4.978395 257 6 0 7.193046 1.799865 7.423110 258 1 0 7.789750 0.912503 7.655960 259 1 0 6.303383 1.799865 8.062119 260 1 0 7.789750 2.687227 7.655960 261 8 0 -11.480288 1.799865 -4.682243 262 8 0 -13.725946 1.799865 -3.391150 263 8 0 -11.512614 1.799865 5.164495 264 8 0 -13.749839 1.799865 3.858074 265 6 0 -15.019891 1.799865 3.210950 266 1 0 -15.111354 0.911005 2.569635 267 1 0 -15.111354 2.688725 2.569635 268 6 0 -10.322766 1.799865 5.949815 269 1 0 -9.719736 0.911053 5.713404 270 1 0 -9.719736 2.688677 5.713404 271 6 0 -16.084361 1.799865 4.294410 272 1 0 -15.988675 0.912608 4.927817 273 1 0 -17.082088 1.799865 3.842147 274 1 0 -15.988675 2.687122 4.927817 275 6 0 -10.741104 1.799865 7.410036 276 1 0 -9.856073 1.799865 8.055564 277 1 0 -11.339486 0.912578 7.638716 278 1 0 -11.339486 2.687152 7.638716 279 6 0 -15.000819 1.799865 -2.753822 280 1 0 -15.097501 2.688770 -2.113317 281 1 0 -15.097501 0.910960 -2.113317 282 6 0 -16.056641 1.799865 -3.845801 283 1 0 -15.955718 2.687101 -4.478395 284 1 0 -17.057989 1.799865 -3.401607 285 1 0 -15.955718 0.912629 -4.478395 286 6 0 -10.284761 1.799865 -5.460256 287 1 0 -9.683525 0.911081 -5.219795 288 1 0 -9.683525 2.688649 -5.219795 289 6 0 -10.693322 1.799865 -6.923110 290 1 0 -9.803659 1.799865 -7.562119 291 1 0 -11.290026 2.687227 -7.155960 292 1 0 -11.290026 0.912503 -7.155960 293 8 0 -1.867526 1.799865 -6.051507 294 8 0 -1.632750 1.799865 6.551507 295 6 0 -2.819810 1.799865 7.343780 296 1 0 -3.423731 0.911123 7.110877 297 1 0 -3.423731 2.688607 7.110877 298 6 0 -2.394882 1.799865 8.801979 299 1 0 -1.795954 0.912301 9.028670 300 1 0 -3.276920 1.799865 9.451459 301 1 0 -1.795954 2.687429 9.028670 302 6 0 -0.680466 1.799865 -6.843780 303 1 0 -0.076545 2.688607 -6.610877 304 1 0 -0.076545 0.911123 -6.610877 305 6 0 -1.105394 1.799865 -8.301979 306 1 0 -0.223356 1.799865 -8.951459 307 1 0 -1.704322 2.687429 -8.528670 308 1 0 -1.704322 0.912301 -8.528670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 1.0 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754674 -1.799731 -2.640381 2 6 0 0.531538 -1.799731 -3.335913 3 6 0 0.536319 -1.799731 -4.738706 4 6 0 1.748074 -1.799731 -5.441665 5 6 0 2.963474 -1.799731 -4.752764 6 6 0 2.967578 -1.799731 -3.340662 7 6 0 4.197550 -1.799731 -2.620620 8 1 0 -4.112777 -1.799731 -2.957634 9 6 0 -4.153262 -1.799731 -1.875914 10 6 0 -4.161635 -1.799731 0.882692 11 6 0 -5.395740 -1.799731 -1.213356 12 6 0 -2.930058 -1.799731 -1.208299 13 6 0 -2.934228 -1.799731 0.222555 14 6 0 -5.400065 -1.799731 0.212430 15 1 0 -4.128367 -1.799731 1.964721 16 6 0 -6.658841 -1.799731 -1.946231 17 6 0 -9.107708 -1.799731 -3.365938 18 6 0 -6.690415 -1.799731 -3.363997 19 6 0 -7.884797 -1.799731 -1.239701 20 6 0 -9.091242 -1.799731 -1.984508 21 6 0 -7.873129 -1.799731 -4.076081 22 1 0 -5.761767 -1.799731 -3.915872 23 1 0 -10.037896 -1.799731 -1.464070 24 6 0 -7.889359 -1.799731 0.222172 25 6 0 -7.896880 -1.799731 3.058416 26 6 0 -9.100684 -1.799731 0.958963 27 6 0 -6.668095 -1.799731 0.936867 28 6 0 -6.709351 -1.799731 2.354438 29 6 0 -9.126582 -1.799731 2.340232 30 1 0 -10.043745 -1.799731 0.432137 31 1 0 -5.784159 -1.799731 2.912182 32 6 0 -1.716862 -1.799731 -1.949183 33 6 0 -0.694083 -1.799731 -2.607839 34 6 0 -1.723881 -1.799731 0.967957 35 6 0 -0.696998 -1.799731 1.620620 36 6 0 0.532974 -1.799731 2.340662 37 6 0 2.964234 -1.799731 3.738706 38 6 0 0.537078 -1.799731 3.752764 39 6 0 1.745878 -1.799731 1.640381 40 6 0 2.969014 -1.799731 2.335913 41 6 0 1.752479 -1.799731 4.441665 42 1 0 -0.409951 -1.799731 4.277153 43 1 0 1.742435 -1.799731 0.558210 44 1 0 3.893945 -1.799731 4.296620 45 1 0 1.758117 -1.799731 -1.558210 46 1 0 -0.393393 -1.799731 -5.296620 47 1 0 3.910503 -1.799731 -5.277153 48 6 0 5.224434 -1.799731 -1.967957 49 6 0 4.194635 -1.799731 1.607840 50 6 0 5.217414 -1.799731 0.949183 51 6 0 6.434780 -1.799731 -1.222555 52 6 0 8.896292 -1.799731 0.213356 53 6 0 6.430610 -1.799731 0.208299 54 6 0 7.662187 -1.799731 -1.882692 55 6 0 8.900617 -1.799731 -1.212430 56 6 0 7.653814 -1.799731 0.875914 57 1 0 7.628919 -1.799731 -2.964721 58 1 0 7.613329 -1.799731 1.957635 59 6 0 10.168648 -1.799731 -1.936867 60 6 0 12.627134 -1.799731 -3.340231 61 6 0 11.389911 -1.799731 -1.222172 62 6 0 10.209903 -1.799731 -3.354438 63 6 0 11.397432 -1.799731 -4.058416 64 6 0 12.601236 -1.799731 -1.958963 65 1 0 9.284711 -1.799731 -3.912182 66 1 0 13.544297 -1.799731 -1.432137 67 6 0 10.159393 -1.799731 0.946231 68 6 0 12.608261 -1.799731 2.365939 69 6 0 10.190967 -1.799731 2.363997 70 6 0 11.385349 -1.799731 0.239702 71 6 0 12.591795 -1.799731 0.984508 72 6 0 11.373681 -1.799731 3.076081 73 1 0 9.262320 -1.799731 2.915872 74 1 0 13.538448 -1.799731 0.464070 75 8 0 13.749977 -1.799731 -4.108074 76 8 0 11.512752 -1.799731 -5.414495 77 6 0 10.322904 -1.799731 -6.199815 78 1 0 9.719874 -0.910919 -5.963404 79 1 0 9.719874 -2.688543 -5.963404 80 6 0 10.741242 -1.799731 -7.660036 81 1 0 11.339624 -2.687018 -7.888716 82 1 0 11.339624 -0.912444 -7.888716 83 1 0 9.856211 -1.799731 -8.305564 84 6 0 15.020029 -1.799731 -3.460950 85 1 0 15.111492 -2.688591 -2.819635 86 1 0 15.111492 -0.910871 -2.819635 87 6 0 16.084499 -1.799731 -4.544410 88 1 0 17.082226 -1.799731 -4.092147 89 1 0 15.988813 -0.912474 -5.177817 90 1 0 15.988813 -2.686988 -5.177817 91 8 0 11.480426 -1.799731 4.432243 92 8 0 13.726084 -1.799731 3.141151 93 6 0 10.284899 -1.799731 5.210256 94 1 0 9.683663 -2.688515 4.969795 95 1 0 9.683663 -0.910947 4.969795 96 6 0 15.000957 -1.799731 2.503822 97 1 0 15.097638 -0.910826 1.863317 98 1 0 15.097638 -2.688636 1.863317 99 6 0 16.056779 -1.799731 3.595801 100 1 0 17.058127 -1.799731 3.151607 101 1 0 15.955856 -2.686967 4.228395 102 1 0 15.955856 -0.912495 4.228395 103 6 0 10.693460 -1.799731 6.673110 104 1 0 11.290164 -2.687093 6.905960 105 1 0 9.803797 -1.799731 7.312119 106 1 0 11.290164 -0.912369 6.905960 107 8 0 -7.979874 -1.799731 -5.432243 108 8 0 -10.225532 -1.799731 -4.141150 109 8 0 -8.012200 -1.799731 4.414495 110 8 0 -10.249424 -1.799731 3.108075 111 6 0 -11.519477 -1.799731 2.460950 112 1 0 -11.610939 -2.688591 1.819635 113 1 0 -11.610939 -0.910871 1.819635 114 6 0 -6.822351 -1.799731 5.199815 115 1 0 -6.219321 -2.688543 4.963404 116 1 0 -6.219321 -0.910919 4.963404 117 6 0 -12.583946 -1.799731 3.544410 118 1 0 -12.488260 -2.686988 4.177817 119 1 0 -13.581674 -1.799731 3.092147 120 1 0 -12.488260 -0.912474 4.177817 121 6 0 -7.240689 -1.799731 6.660036 122 1 0 -6.355659 -1.799731 7.305564 123 1 0 -7.839072 -2.687018 6.888716 124 1 0 -7.839072 -0.912444 6.888716 125 6 0 -11.500405 -1.799731 -3.503822 126 1 0 -11.597086 -0.910826 -2.863316 127 1 0 -11.597086 -2.688636 -2.863316 128 6 0 -12.556226 -1.799731 -4.595800 129 1 0 -12.455303 -0.912495 -5.228395 130 1 0 -13.557574 -1.799731 -4.151607 131 1 0 -12.455303 -2.686967 -5.228395 132 6 0 -6.784347 -1.799731 -6.210256 133 1 0 -6.183111 -2.688515 -5.969795 134 1 0 -6.183111 -0.910947 -5.969795 135 6 0 -7.192908 -1.799731 -7.673110 136 1 0 -6.303245 -1.799731 -8.312119 137 1 0 -7.789612 -0.912369 -7.905960 138 1 0 -7.789612 -2.687093 -7.905960 139 8 0 1.632888 -1.799731 -6.801507 140 8 0 1.867664 -1.799731 5.801507 141 6 0 0.680604 -1.799731 6.593780 142 1 0 0.076683 -2.688473 6.360877 143 1 0 0.076683 -0.910989 6.360877 144 6 0 1.105532 -1.799731 8.051979 145 1 0 1.704460 -2.687295 8.278670 146 1 0 0.223494 -1.799731 8.701459 147 1 0 1.704460 -0.912167 8.278670 148 6 0 2.819948 -1.799731 -7.593780 149 1 0 3.423869 -0.910989 -7.360877 150 1 0 3.423869 -2.688473 -7.360877 151 6 0 2.395020 -1.799731 -9.051979 152 1 0 3.277058 -1.799731 -9.701459 153 1 0 1.796092 -0.912167 -9.278670 154 1 0 1.796092 -2.687295 -9.278670 155 6 0 -1.745878 1.799731 -1.640381 156 6 0 -2.969014 1.799731 -2.335913 157 6 0 -2.964234 1.799731 -3.738706 158 6 0 -1.752479 1.799731 -4.441665 159 6 0 -0.537078 1.799731 -3.752764 160 6 0 -0.532974 1.799731 -2.340662 161 6 0 0.696998 1.799731 -1.620620 162 1 0 -7.613329 1.799731 -1.957635 163 6 0 -7.653814 1.799731 -0.875914 164 6 0 -7.662187 1.799731 1.882692 165 6 0 -8.896292 1.799731 -0.213356 166 6 0 -6.430610 1.799731 -0.208299 167 6 0 -6.434780 1.799731 1.222555 168 6 0 -8.900617 1.799731 1.212430 169 1 0 -7.628919 1.799731 2.964721 170 6 0 -10.159393 1.799731 -0.946231 171 6 0 -12.608261 1.799731 -2.365939 172 6 0 -10.190967 1.799731 -2.363997 173 6 0 -11.385349 1.799731 -0.239702 174 6 0 -12.591795 1.799731 -0.984508 175 6 0 -11.373681 1.799731 -3.076081 176 1 0 -9.262320 1.799731 -2.915872 177 1 0 -13.538448 1.799731 -0.464070 178 6 0 -11.389911 1.799731 1.222172 179 6 0 -11.397432 1.799731 4.058416 180 6 0 -12.601236 1.799731 1.958963 181 6 0 -10.168648 1.799731 1.936867 182 6 0 -10.209903 1.799731 3.354438 183 6 0 -12.627134 1.799731 3.340231 184 1 0 -13.544297 1.799731 1.432137 185 1 0 -9.284711 1.799731 3.912182 186 6 0 -5.217414 1.799731 -0.949183 187 6 0 -4.194635 1.799731 -1.607840 188 6 0 -5.224434 1.799731 1.967957 189 6 0 -4.197550 1.799731 2.620620 190 6 0 -2.967578 1.799731 3.340662 191 6 0 -0.536319 1.799731 4.738706 192 6 0 -2.963474 1.799731 4.752764 193 6 0 -1.754674 1.799731 2.640381 194 6 0 -0.531538 1.799731 3.335913 195 6 0 -1.748074 1.799731 5.441665 196 1 0 -3.910503 1.799731 5.277153 197 1 0 -1.758117 1.799731 1.558210 198 1 0 0.393393 1.799731 5.296620 199 1 0 -1.742435 1.799731 -0.558210 200 1 0 -3.893945 1.799731 -4.296620 201 1 0 0.409951 1.799731 -4.277153 202 6 0 1.723881 1.799731 -0.967957 203 6 0 0.694083 1.799731 2.607839 204 6 0 1.716862 1.799731 1.949183 205 6 0 2.934228 1.799731 -0.222555 206 6 0 5.395740 1.799731 1.213356 207 6 0 2.930058 1.799731 1.208299 208 6 0 4.161635 1.799731 -0.882692 209 6 0 5.400065 1.799731 -0.212430 210 6 0 4.153262 1.799731 1.875914 211 1 0 4.128367 1.799731 -1.964721 212 1 0 4.112777 1.799731 2.957634 213 6 0 6.668095 1.799731 -0.936867 214 6 0 9.126582 1.799731 -2.340232 215 6 0 7.889359 1.799731 -0.222172 216 6 0 6.709351 1.799731 -2.354438 217 6 0 7.896880 1.799731 -3.058416 218 6 0 9.100684 1.799731 -0.958963 219 1 0 5.784159 1.799731 -2.912182 220 1 0 10.043745 1.799731 -0.432137 221 6 0 6.658841 1.799731 1.946231 222 6 0 9.107708 1.799731 3.365938 223 6 0 6.690415 1.799731 3.363997 224 6 0 7.884797 1.799731 1.239701 225 6 0 9.091242 1.799731 1.984508 226 6 0 7.873129 1.799731 4.076081 227 1 0 5.761767 1.799731 3.915872 228 1 0 10.037896 1.799731 1.464070 229 8 0 10.249424 1.799731 -3.108075 230 8 0 8.012200 1.799731 -4.414495 231 6 0 6.822351 1.799731 -5.199815 232 1 0 6.219321 2.688543 -4.963404 233 1 0 6.219321 0.910919 -4.963404 234 6 0 7.240689 1.799731 -6.660036 235 1 0 7.839072 0.912444 -6.888716 236 1 0 7.839072 2.687018 -6.888716 237 1 0 6.355659 1.799731 -7.305564 238 6 0 11.519477 1.799731 -2.460950 239 1 0 11.610939 0.910871 -1.819635 240 1 0 11.610939 2.688591 -1.819635 241 6 0 12.583946 1.799731 -3.544410 242 1 0 13.581674 1.799731 -3.092147 243 1 0 12.488260 2.686988 -4.177817 244 1 0 12.488260 0.912474 -4.177817 245 8 0 7.979874 1.799731 5.432243 246 8 0 10.225532 1.799731 4.141150 247 6 0 6.784347 1.799731 6.210256 248 1 0 6.183111 0.910947 5.969795 249 1 0 6.183111 2.688515 5.969795 250 6 0 11.500405 1.799731 3.503822 251 1 0 11.597086 2.688636 2.863316 252 1 0 11.597086 0.910826 2.863316 253 6 0 12.556226 1.799731 4.595800 254 1 0 13.557574 1.799731 4.151607 255 1 0 12.455303 0.912495 5.228395 256 1 0 12.455303 2.686967 5.228395 257 6 0 7.192908 1.799731 7.673110 258 1 0 7.789612 0.912369 7.905960 259 1 0 6.303245 1.799731 8.312119 260 1 0 7.789612 2.687093 7.905960 261 8 0 -11.480426 1.799731 -4.432243 262 8 0 -13.726084 1.799731 -3.141151 263 8 0 -11.512752 1.799731 5.414495 264 8 0 -13.749977 1.799731 4.108074 265 6 0 -15.020029 1.799731 3.460950 266 1 0 -15.111492 0.910871 2.819635 267 1 0 -15.111492 2.688591 2.819635 268 6 0 -10.322904 1.799731 6.199815 269 1 0 -9.719874 0.910919 5.963404 270 1 0 -9.719874 2.688543 5.963404 271 6 0 -16.084499 1.799731 4.544410 272 1 0 -15.988813 0.912474 5.177817 273 1 0 -17.082226 1.799731 4.092147 274 1 0 -15.988813 2.686988 5.177817 275 6 0 -10.741242 1.799731 7.660036 276 1 0 -9.856211 1.799731 8.305564 277 1 0 -11.339624 0.912444 7.888716 278 1 0 -11.339624 2.687018 7.888716 279 6 0 -15.000957 1.799731 -2.503822 280 1 0 -15.097638 2.688636 -1.863317 281 1 0 -15.097638 0.910826 -1.863317 282 6 0 -16.056779 1.799731 -3.595801 283 1 0 -15.955856 2.686967 -4.228395 284 1 0 -17.058127 1.799731 -3.151607 285 1 0 -15.955856 0.912495 -4.228395 286 6 0 -10.284899 1.799731 -5.210256 287 1 0 -9.683663 0.910947 -4.969795 288 1 0 -9.683663 2.688515 -4.969795 289 6 0 -10.693460 1.799731 -6.673110 290 1 0 -9.803797 1.799731 -7.312119 291 1 0 -11.290164 2.687093 -6.905960 292 1 0 -11.290164 0.912369 -6.905960 293 8 0 -1.867664 1.799731 -5.801507 294 8 0 -1.632888 1.799731 6.801507 295 6 0 -2.819948 1.799731 7.593780 296 1 0 -3.423869 0.910989 7.360877 297 1 0 -3.423869 2.688473 7.360877 298 6 0 -2.395020 1.799731 9.051979 299 1 0 -1.796092 0.912167 9.278670 300 1 0 -3.277058 1.799731 9.701459 301 1 0 -1.796092 2.687295 9.278670 302 6 0 -0.680604 1.799731 -6.593780 303 1 0 -0.076683 2.688473 -6.360877 304 1 0 -0.076683 0.910989 -6.360877 305 6 0 -1.105532 1.799731 -8.051979 306 1 0 -0.223494 1.799731 -8.701459 307 1 0 -1.704460 2.687295 -8.278670 308 1 0 -1.704460 0.912167 -8.278670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 1.5 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754812 -1.799597 -2.890381 2 6 0 0.531676 -1.799597 -3.585913 3 6 0 0.536457 -1.799597 -4.988706 4 6 0 1.748212 -1.799597 -5.691665 5 6 0 2.963612 -1.799597 -5.002764 6 6 0 2.967717 -1.799597 -3.590662 7 6 0 4.197688 -1.799597 -2.870620 8 1 0 -4.112639 -1.799597 -3.207635 9 6 0 -4.153124 -1.799597 -2.125914 10 6 0 -4.161497 -1.799597 0.632692 11 6 0 -5.395602 -1.799597 -1.463356 12 6 0 -2.929919 -1.799597 -1.458299 13 6 0 -2.934090 -1.799597 -0.027445 14 6 0 -5.399927 -1.799597 -0.037570 15 1 0 -4.128229 -1.799597 1.714721 16 6 0 -6.658703 -1.799597 -2.196231 17 6 0 -9.107570 -1.799597 -3.615938 18 6 0 -6.690277 -1.799597 -3.613997 19 6 0 -7.884658 -1.799597 -1.489701 20 6 0 -9.091104 -1.799597 -2.234508 21 6 0 -7.872991 -1.799597 -4.326081 22 1 0 -5.761629 -1.799597 -4.165872 23 1 0 -10.037758 -1.799597 -1.714070 24 6 0 -7.889221 -1.799597 -0.027828 25 6 0 -7.896741 -1.799597 2.808416 26 6 0 -9.100546 -1.799597 0.708963 27 6 0 -6.667957 -1.799597 0.686867 28 6 0 -6.709213 -1.799597 2.104438 29 6 0 -9.126444 -1.799597 2.090232 30 1 0 -10.043607 -1.799597 0.182137 31 1 0 -5.784021 -1.799597 2.662182 32 6 0 -1.716724 -1.799597 -2.199183 33 6 0 -0.693945 -1.799597 -2.857839 34 6 0 -1.723743 -1.799597 0.717957 35 6 0 -0.696860 -1.799597 1.370620 36 6 0 0.533112 -1.799597 2.090662 37 6 0 2.964372 -1.799597 3.488706 38 6 0 0.537216 -1.799597 3.502764 39 6 0 1.746016 -1.799597 1.390381 40 6 0 2.969152 -1.799597 2.085913 41 6 0 1.752617 -1.799597 4.191665 42 1 0 -0.409812 -1.799597 4.027153 43 1 0 1.742573 -1.799597 0.308210 44 1 0 3.894084 -1.799597 4.046620 45 1 0 1.758256 -1.799597 -1.808210 46 1 0 -0.393255 -1.799597 -5.546620 47 1 0 3.910641 -1.799597 -5.527153 48 6 0 5.224572 -1.799597 -2.217957 49 6 0 4.194773 -1.799597 1.357839 50 6 0 5.217553 -1.799597 0.699183 51 6 0 6.434918 -1.799597 -1.472555 52 6 0 8.896431 -1.799597 -0.036644 53 6 0 6.430748 -1.799597 -0.041701 54 6 0 7.662325 -1.799597 -2.132692 55 6 0 8.900755 -1.799597 -1.462430 56 6 0 7.653952 -1.799597 0.625914 57 1 0 7.629057 -1.799597 -3.214721 58 1 0 7.613467 -1.799597 1.707635 59 6 0 10.168786 -1.799597 -2.186867 60 6 0 12.627272 -1.799597 -3.590232 61 6 0 11.390049 -1.799597 -1.472172 62 6 0 10.210041 -1.799597 -3.604438 63 6 0 11.397570 -1.799597 -4.308416 64 6 0 12.601374 -1.799597 -2.208963 65 1 0 9.284849 -1.799597 -4.162182 66 1 0 13.544435 -1.799597 -1.682137 67 6 0 10.159531 -1.799597 0.696231 68 6 0 12.608399 -1.799597 2.115939 69 6 0 10.191105 -1.799597 2.113997 70 6 0 11.385487 -1.799597 -0.010298 71 6 0 12.591933 -1.799597 0.734508 72 6 0 11.373819 -1.799597 2.826081 73 1 0 9.262458 -1.799597 2.665872 74 1 0 13.538587 -1.799597 0.214070 75 8 0 13.750115 -1.799597 -4.358074 76 8 0 11.512890 -1.799597 -5.664495 77 6 0 10.323042 -1.799597 -6.449815 78 1 0 9.720012 -0.910785 -6.213404 79 1 0 9.720012 -2.688409 -6.213404 80 6 0 10.741380 -1.799597 -7.910036 81 1 0 11.339762 -2.686884 -8.138716 82 1 0 11.339762 -0.912310 -8.138716 83 1 0 9.856349 -1.799597 -8.555564 84 6 0 15.020167 -1.799597 -3.710950 85 1 0 15.111630 -2.688457 -3.069635 86 1 0 15.111630 -0.910737 -3.069635 87 6 0 16.084637 -1.799597 -4.794410 88 1 0 17.082364 -1.799597 -4.342147 89 1 0 15.988951 -0.912340 -5.427817 90 1 0 15.988951 -2.686854 -5.427817 91 8 0 11.480564 -1.799597 4.182243 92 8 0 13.726222 -1.799597 2.891150 93 6 0 10.285037 -1.799597 4.960256 94 1 0 9.683801 -2.688381 4.719795 95 1 0 9.683801 -0.910813 4.719795 96 6 0 15.001096 -1.799597 2.253822 97 1 0 15.097777 -0.910692 1.613316 98 1 0 15.097777 -2.688502 1.613316 99 6 0 16.056917 -1.799597 3.345801 100 1 0 17.058265 -1.799597 2.901607 101 1 0 15.955994 -2.686833 3.978395 102 1 0 15.955994 -0.912361 3.978395 103 6 0 10.693598 -1.799597 6.423110 104 1 0 11.290302 -2.686959 6.655960 105 1 0 9.803935 -1.799597 7.062119 106 1 0 11.290302 -0.912235 6.655960 107 8 0 -7.979736 -1.799597 -5.682243 108 8 0 -10.225394 -1.799597 -4.391150 109 8 0 -8.012061 -1.799597 4.164495 110 8 0 -10.249286 -1.799597 2.858075 111 6 0 -11.519339 -1.799597 2.210950 112 1 0 -11.610801 -2.688457 1.569635 113 1 0 -11.610801 -0.910737 1.569635 114 6 0 -6.822213 -1.799597 4.949815 115 1 0 -6.219183 -2.688409 4.713404 116 1 0 -6.219183 -0.910785 4.713404 117 6 0 -12.583808 -1.799597 3.294410 118 1 0 -12.488122 -2.686854 3.927817 119 1 0 -13.581535 -1.799597 2.842147 120 1 0 -12.488122 -0.912340 3.927817 121 6 0 -7.240551 -1.799597 6.410036 122 1 0 -6.355521 -1.799597 7.055564 123 1 0 -7.838934 -2.686884 6.638716 124 1 0 -7.838934 -0.912310 6.638716 125 6 0 -11.500267 -1.799597 -3.753822 126 1 0 -11.596948 -0.910692 -3.113316 127 1 0 -11.596948 -2.688502 -3.113316 128 6 0 -12.556088 -1.799597 -4.845801 129 1 0 -12.455165 -0.912361 -5.478395 130 1 0 -13.557436 -1.799597 -4.401607 131 1 0 -12.455165 -2.686833 -5.478395 132 6 0 -6.784209 -1.799597 -6.460256 133 1 0 -6.182973 -2.688381 -6.219795 134 1 0 -6.182973 -0.910813 -6.219795 135 6 0 -7.192770 -1.799597 -7.923110 136 1 0 -6.303107 -1.799597 -8.562119 137 1 0 -7.789473 -0.912235 -8.155960 138 1 0 -7.789473 -2.686959 -8.155960 139 8 0 1.633026 -1.799597 -7.051507 140 8 0 1.867802 -1.799597 5.551507 141 6 0 0.680742 -1.799597 6.343780 142 1 0 0.076821 -2.688339 6.110877 143 1 0 0.076821 -0.910855 6.110877 144 6 0 1.105670 -1.799597 7.801979 145 1 0 1.704598 -2.687161 8.028670 146 1 0 0.223632 -1.799597 8.451459 147 1 0 1.704598 -0.912033 8.028670 148 6 0 2.820087 -1.799597 -7.843780 149 1 0 3.424008 -0.910855 -7.610877 150 1 0 3.424008 -2.688339 -7.610877 151 6 0 2.395158 -1.799597 -9.301979 152 1 0 3.277196 -1.799597 -9.951459 153 1 0 1.796230 -0.912033 -9.528670 154 1 0 1.796230 -2.687161 -9.528670 155 6 0 -1.746016 1.799597 -1.390381 156 6 0 -2.969152 1.799597 -2.085913 157 6 0 -2.964372 1.799597 -3.488706 158 6 0 -1.752617 1.799597 -4.191665 159 6 0 -0.537216 1.799597 -3.502764 160 6 0 -0.533112 1.799597 -2.090662 161 6 0 0.696860 1.799597 -1.370620 162 1 0 -7.613467 1.799597 -1.707635 163 6 0 -7.653952 1.799597 -0.625914 164 6 0 -7.662325 1.799597 2.132692 165 6 0 -8.896431 1.799597 0.036644 166 6 0 -6.430748 1.799597 0.041701 167 6 0 -6.434918 1.799597 1.472555 168 6 0 -8.900755 1.799597 1.462430 169 1 0 -7.629057 1.799597 3.214721 170 6 0 -10.159531 1.799597 -0.696231 171 6 0 -12.608399 1.799597 -2.115939 172 6 0 -10.191105 1.799597 -2.113997 173 6 0 -11.385487 1.799597 0.010298 174 6 0 -12.591933 1.799597 -0.734508 175 6 0 -11.373819 1.799597 -2.826081 176 1 0 -9.262458 1.799597 -2.665872 177 1 0 -13.538587 1.799597 -0.214070 178 6 0 -11.390049 1.799597 1.472172 179 6 0 -11.397570 1.799597 4.308416 180 6 0 -12.601374 1.799597 2.208963 181 6 0 -10.168786 1.799597 2.186867 182 6 0 -10.210041 1.799597 3.604438 183 6 0 -12.627272 1.799597 3.590232 184 1 0 -13.544435 1.799597 1.682137 185 1 0 -9.284849 1.799597 4.162182 186 6 0 -5.217553 1.799597 -0.699183 187 6 0 -4.194773 1.799597 -1.357839 188 6 0 -5.224572 1.799597 2.217957 189 6 0 -4.197688 1.799597 2.870620 190 6 0 -2.967717 1.799597 3.590662 191 6 0 -0.536457 1.799597 4.988706 192 6 0 -2.963612 1.799597 5.002764 193 6 0 -1.754812 1.799597 2.890381 194 6 0 -0.531676 1.799597 3.585913 195 6 0 -1.748212 1.799597 5.691665 196 1 0 -3.910641 1.799597 5.527153 197 1 0 -1.758256 1.799597 1.808210 198 1 0 0.393255 1.799597 5.546620 199 1 0 -1.742573 1.799597 -0.308210 200 1 0 -3.894084 1.799597 -4.046620 201 1 0 0.409812 1.799597 -4.027153 202 6 0 1.723743 1.799597 -0.717957 203 6 0 0.693945 1.799597 2.857839 204 6 0 1.716724 1.799597 2.199183 205 6 0 2.934090 1.799597 0.027445 206 6 0 5.395602 1.799597 1.463356 207 6 0 2.929919 1.799597 1.458299 208 6 0 4.161497 1.799597 -0.632692 209 6 0 5.399927 1.799597 0.037570 210 6 0 4.153124 1.799597 2.125914 211 1 0 4.128229 1.799597 -1.714721 212 1 0 4.112639 1.799597 3.207635 213 6 0 6.667957 1.799597 -0.686867 214 6 0 9.126444 1.799597 -2.090232 215 6 0 7.889221 1.799597 0.027828 216 6 0 6.709213 1.799597 -2.104438 217 6 0 7.896741 1.799597 -2.808416 218 6 0 9.100546 1.799597 -0.708963 219 1 0 5.784021 1.799597 -2.662182 220 1 0 10.043607 1.799597 -0.182137 221 6 0 6.658703 1.799597 2.196231 222 6 0 9.107570 1.799597 3.615938 223 6 0 6.690277 1.799597 3.613997 224 6 0 7.884658 1.799597 1.489701 225 6 0 9.091104 1.799597 2.234508 226 6 0 7.872991 1.799597 4.326081 227 1 0 5.761629 1.799597 4.165872 228 1 0 10.037758 1.799597 1.714070 229 8 0 10.249286 1.799597 -2.858075 230 8 0 8.012061 1.799597 -4.164495 231 6 0 6.822213 1.799597 -4.949815 232 1 0 6.219183 2.688409 -4.713404 233 1 0 6.219183 0.910785 -4.713404 234 6 0 7.240551 1.799597 -6.410036 235 1 0 7.838934 0.912310 -6.638716 236 1 0 7.838934 2.686884 -6.638716 237 1 0 6.355521 1.799597 -7.055564 238 6 0 11.519339 1.799597 -2.210950 239 1 0 11.610801 0.910737 -1.569635 240 1 0 11.610801 2.688457 -1.569635 241 6 0 12.583808 1.799597 -3.294410 242 1 0 13.581535 1.799597 -2.842147 243 1 0 12.488122 2.686854 -3.927817 244 1 0 12.488122 0.912340 -3.927817 245 8 0 7.979736 1.799597 5.682243 246 8 0 10.225394 1.799597 4.391150 247 6 0 6.784209 1.799597 6.460256 248 1 0 6.182973 0.910813 6.219795 249 1 0 6.182973 2.688381 6.219795 250 6 0 11.500267 1.799597 3.753822 251 1 0 11.596948 2.688502 3.113316 252 1 0 11.596948 0.910692 3.113316 253 6 0 12.556088 1.799597 4.845801 254 1 0 13.557436 1.799597 4.401607 255 1 0 12.455165 0.912361 5.478395 256 1 0 12.455165 2.686833 5.478395 257 6 0 7.192770 1.799597 7.923110 258 1 0 7.789473 0.912235 8.155960 259 1 0 6.303107 1.799597 8.562119 260 1 0 7.789473 2.686959 8.155960 261 8 0 -11.480564 1.799597 -4.182243 262 8 0 -13.726222 1.799597 -2.891150 263 8 0 -11.512890 1.799597 5.664495 264 8 0 -13.750115 1.799597 4.358074 265 6 0 -15.020167 1.799597 3.710950 266 1 0 -15.111630 0.910737 3.069635 267 1 0 -15.111630 2.688457 3.069635 268 6 0 -10.323042 1.799597 6.449815 269 1 0 -9.720012 0.910785 6.213404 270 1 0 -9.720012 2.688409 6.213404 271 6 0 -16.084637 1.799597 4.794410 272 1 0 -15.988951 0.912340 5.427817 273 1 0 -17.082364 1.799597 4.342147 274 1 0 -15.988951 2.686854 5.427817 275 6 0 -10.741380 1.799597 7.910036 276 1 0 -9.856349 1.799597 8.555564 277 1 0 -11.339762 0.912310 8.138716 278 1 0 -11.339762 2.686884 8.138716 279 6 0 -15.001096 1.799597 -2.253822 280 1 0 -15.097777 2.688502 -1.613316 281 1 0 -15.097777 0.910692 -1.613316 282 6 0 -16.056917 1.799597 -3.345801 283 1 0 -15.955994 2.686833 -3.978395 284 1 0 -17.058265 1.799597 -2.901607 285 1 0 -15.955994 0.912361 -3.978395 286 6 0 -10.285037 1.799597 -4.960256 287 1 0 -9.683801 0.910813 -4.719795 288 1 0 -9.683801 2.688381 -4.719795 289 6 0 -10.693598 1.799597 -6.423110 290 1 0 -9.803935 1.799597 -7.062119 291 1 0 -11.290302 2.686959 -6.655960 292 1 0 -11.290302 0.912235 -6.655960 293 8 0 -1.867802 1.799597 -5.551507 294 8 0 -1.633026 1.799597 7.051507 295 6 0 -2.820087 1.799597 7.843780 296 1 0 -3.424008 0.910855 7.610877 297 1 0 -3.424008 2.688339 7.610877 298 6 0 -2.395158 1.799597 9.301979 299 1 0 -1.796230 0.912033 9.528670 300 1 0 -3.277196 1.799597 9.951459 301 1 0 -1.796230 2.687161 9.528670 302 6 0 -0.680742 1.799597 -6.343780 303 1 0 -0.076821 2.688339 -6.110877 304 1 0 -0.076821 0.910855 -6.110877 305 6 0 -1.105670 1.799597 -7.801979 306 1 0 -0.223632 1.799597 -8.451459 307 1 0 -1.704598 2.687161 -8.028670 308 1 0 -1.704598 0.912033 -8.028670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 2.0 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754950 -1.799463 -3.140381 2 6 0 0.531814 -1.799463 -3.835913 3 6 0 0.536595 -1.799463 -5.238706 4 6 0 1.748350 -1.799463 -5.941665 5 6 0 2.963750 -1.799463 -5.252764 6 6 0 2.967855 -1.799463 -3.840662 7 6 0 4.197827 -1.799463 -3.120620 8 1 0 -4.112501 -1.799463 -3.457635 9 6 0 -4.152985 -1.799463 -2.375914 10 6 0 -4.161359 -1.799463 0.382692 11 6 0 -5.395464 -1.799463 -1.713356 12 6 0 -2.929781 -1.799463 -1.708299 13 6 0 -2.933951 -1.799463 -0.277445 14 6 0 -5.399788 -1.799463 -0.287570 15 1 0 -4.128090 -1.799463 1.464721 16 6 0 -6.658565 -1.799463 -2.446231 17 6 0 -9.107432 -1.799463 -3.865939 18 6 0 -6.690138 -1.799463 -3.863997 19 6 0 -7.884520 -1.799463 -1.739702 20 6 0 -9.090966 -1.799463 -2.484508 21 6 0 -7.872852 -1.799463 -4.576081 22 1 0 -5.761491 -1.799463 -4.415872 23 1 0 -10.037620 -1.799463 -1.964070 24 6 0 -7.889083 -1.799463 -0.277828 25 6 0 -7.896603 -1.799463 2.558416 26 6 0 -9.100408 -1.799463 0.458963 27 6 0 -6.667819 -1.799463 0.436867 28 6 0 -6.709075 -1.799463 1.854438 29 6 0 -9.126305 -1.799463 1.840231 30 1 0 -10.043469 -1.799463 -0.067863 31 1 0 -5.783883 -1.799463 2.412182 32 6 0 -1.716586 -1.799463 -2.449183 33 6 0 -0.693807 -1.799463 -3.107840 34 6 0 -1.723605 -1.799463 0.467957 35 6 0 -0.696722 -1.799463 1.120620 36 6 0 0.533250 -1.799463 1.840662 37 6 0 2.964510 -1.799463 3.238706 38 6 0 0.537354 -1.799463 3.252764 39 6 0 1.746155 -1.799463 1.140381 40 6 0 2.969290 -1.799463 1.835913 41 6 0 1.752755 -1.799463 3.941665 42 1 0 -0.409674 -1.799463 3.777153 43 1 0 1.742711 -1.799463 0.058210 44 1 0 3.894222 -1.799463 3.796620 45 1 0 1.758394 -1.799463 -2.058210 46 1 0 -0.393117 -1.799463 -5.796620 47 1 0 3.910779 -1.799463 -5.777153 48 6 0 5.224710 -1.799463 -2.467957 49 6 0 4.194911 -1.799463 1.107839 50 6 0 5.217691 -1.799463 0.449183 51 6 0 6.435056 -1.799463 -1.722555 52 6 0 8.896569 -1.799463 -0.286644 53 6 0 6.430886 -1.799463 -0.291701 54 6 0 7.662463 -1.799463 -2.382692 55 6 0 8.900893 -1.799463 -1.712430 56 6 0 7.654090 -1.799463 0.375914 57 1 0 7.629195 -1.799463 -3.464721 58 1 0 7.613605 -1.799463 1.457634 59 6 0 10.168924 -1.799463 -2.436867 60 6 0 12.627410 -1.799463 -3.840232 61 6 0 11.390187 -1.799463 -1.722173 62 6 0 10.210179 -1.799463 -3.854438 63 6 0 11.397708 -1.799463 -4.558416 64 6 0 12.601513 -1.799463 -2.458963 65 1 0 9.284988 -1.799463 -4.412182 66 1 0 13.544574 -1.799463 -1.932137 67 6 0 10.159669 -1.799463 0.446231 68 6 0 12.608537 -1.799463 1.865938 69 6 0 10.191243 -1.799463 1.863997 70 6 0 11.385625 -1.799463 -0.260299 71 6 0 12.592071 -1.799463 0.484508 72 6 0 11.373957 -1.799463 2.576081 73 1 0 9.262596 -1.799463 2.415872 74 1 0 13.538725 -1.799463 -0.035930 75 8 0 13.750253 -1.799463 -4.608075 76 8 0 11.513028 -1.799463 -5.914495 77 6 0 10.323180 -1.799463 -6.699815 78 1 0 9.720150 -0.910651 -6.463404 79 1 0 9.720150 -2.688275 -6.463404 80 6 0 10.741518 -1.799463 -8.160036 81 1 0 11.339900 -2.686750 -8.388716 82 1 0 11.339900 -0.912176 -8.388716 83 1 0 9.856487 -1.799463 -8.805564 84 6 0 15.020305 -1.799463 -3.960950 85 1 0 15.111768 -2.688323 -3.319635 86 1 0 15.111768 -0.910603 -3.319635 87 6 0 16.084775 -1.799463 -5.044410 88 1 0 17.082502 -1.799463 -4.592147 89 1 0 15.989089 -0.912206 -5.677817 90 1 0 15.989089 -2.686720 -5.677817 91 8 0 11.480702 -1.799463 3.932243 92 8 0 13.726360 -1.799463 2.641150 93 6 0 10.285175 -1.799463 4.710256 94 1 0 9.683940 -2.688247 4.469795 95 1 0 9.683940 -0.910679 4.469795 96 6 0 15.001234 -1.799463 2.003822 97 1 0 15.097915 -0.910558 1.363316 98 1 0 15.097915 -2.688368 1.363316 99 6 0 16.057055 -1.799463 3.095800 100 1 0 17.058403 -1.799463 2.651607 101 1 0 15.956132 -2.686699 3.728395 102 1 0 15.956132 -0.912227 3.728395 103 6 0 10.693736 -1.799463 6.173110 104 1 0 11.290440 -2.686825 6.405960 105 1 0 9.804073 -1.799463 6.812119 106 1 0 11.290440 -0.912101 6.405960 107 8 0 -7.979598 -1.799463 -5.932243 108 8 0 -10.225256 -1.799463 -4.641151 109 8 0 -8.011923 -1.799463 3.914495 110 8 0 -10.249148 -1.799463 2.608074 111 6 0 -11.519200 -1.799463 1.960950 112 1 0 -11.610663 -2.688323 1.319635 113 1 0 -11.610663 -0.910603 1.319635 114 6 0 -6.822075 -1.799463 4.699815 115 1 0 -6.219045 -2.688275 4.463404 116 1 0 -6.219045 -0.910651 4.463404 117 6 0 -12.583670 -1.799463 3.044409 118 1 0 -12.487984 -2.686720 3.677817 119 1 0 -13.581397 -1.799463 2.592147 120 1 0 -12.487984 -0.912206 3.677817 121 6 0 -7.240413 -1.799463 6.160035 122 1 0 -6.355383 -1.799463 6.805564 123 1 0 -7.838796 -2.686750 6.388716 124 1 0 -7.838796 -0.912176 6.388716 125 6 0 -11.500129 -1.799463 -4.003822 126 1 0 -11.596810 -0.910558 -3.363317 127 1 0 -11.596810 -2.688368 -3.363317 128 6 0 -12.555950 -1.799463 -5.095801 129 1 0 -12.455027 -0.912227 -5.728395 130 1 0 -13.557298 -1.799463 -4.651607 131 1 0 -12.455027 -2.686699 -5.728395 132 6 0 -6.784071 -1.799463 -6.710256 133 1 0 -6.182835 -2.688247 -6.469795 134 1 0 -6.182835 -0.910679 -6.469795 135 6 0 -7.192632 -1.799463 -8.173110 136 1 0 -6.302969 -1.799463 -8.812119 137 1 0 -7.789335 -0.912101 -8.405960 138 1 0 -7.789335 -2.686825 -8.405960 139 8 0 1.633164 -1.799463 -7.301507 140 8 0 1.867940 -1.799463 5.301507 141 6 0 0.680880 -1.799463 6.093780 142 1 0 0.076959 -2.688205 5.860877 143 1 0 0.076959 -0.910721 5.860877 144 6 0 1.105809 -1.799463 7.551978 145 1 0 1.704737 -2.687027 7.778670 146 1 0 0.223770 -1.799463 8.201459 147 1 0 1.704737 -0.911899 7.778670 148 6 0 2.820225 -1.799463 -8.093780 149 1 0 3.424146 -0.910721 -7.860877 150 1 0 3.424146 -2.688205 -7.860877 151 6 0 2.395296 -1.799463 -9.551979 152 1 0 3.277334 -1.799463 -10.201459 153 1 0 1.796368 -0.911899 -9.778670 154 1 0 1.796368 -2.687027 -9.778670 155 6 0 -1.746155 1.799463 -1.140381 156 6 0 -2.969290 1.799463 -1.835913 157 6 0 -2.964510 1.799463 -3.238706 158 6 0 -1.752755 1.799463 -3.941665 159 6 0 -0.537354 1.799463 -3.252764 160 6 0 -0.533250 1.799463 -1.840662 161 6 0 0.696722 1.799463 -1.120620 162 1 0 -7.613605 1.799463 -1.457634 163 6 0 -7.654090 1.799463 -0.375914 164 6 0 -7.662463 1.799463 2.382692 165 6 0 -8.896569 1.799463 0.286644 166 6 0 -6.430886 1.799463 0.291701 167 6 0 -6.435056 1.799463 1.722555 168 6 0 -8.900893 1.799463 1.712430 169 1 0 -7.629195 1.799463 3.464721 170 6 0 -10.159669 1.799463 -0.446231 171 6 0 -12.608537 1.799463 -1.865938 172 6 0 -10.191243 1.799463 -1.863997 173 6 0 -11.385625 1.799463 0.260299 174 6 0 -12.592071 1.799463 -0.484508 175 6 0 -11.373957 1.799463 -2.576081 176 1 0 -9.262596 1.799463 -2.415872 177 1 0 -13.538725 1.799463 0.035930 178 6 0 -11.390187 1.799463 1.722173 179 6 0 -11.397708 1.799463 4.558416 180 6 0 -12.601513 1.799463 2.458963 181 6 0 -10.168924 1.799463 2.436867 182 6 0 -10.210179 1.799463 3.854438 183 6 0 -12.627410 1.799463 3.840232 184 1 0 -13.544574 1.799463 1.932137 185 1 0 -9.284988 1.799463 4.412182 186 6 0 -5.217691 1.799463 -0.449183 187 6 0 -4.194911 1.799463 -1.107839 188 6 0 -5.224710 1.799463 2.467957 189 6 0 -4.197827 1.799463 3.120620 190 6 0 -2.967855 1.799463 3.840662 191 6 0 -0.536595 1.799463 5.238706 192 6 0 -2.963750 1.799463 5.252764 193 6 0 -1.754950 1.799463 3.140381 194 6 0 -0.531814 1.799463 3.835913 195 6 0 -1.748350 1.799463 5.941665 196 1 0 -3.910779 1.799463 5.777153 197 1 0 -1.758394 1.799463 2.058210 198 1 0 0.393117 1.799463 5.796620 199 1 0 -1.742711 1.799463 -0.058210 200 1 0 -3.894222 1.799463 -3.796620 201 1 0 0.409674 1.799463 -3.777153 202 6 0 1.723605 1.799463 -0.467957 203 6 0 0.693807 1.799463 3.107840 204 6 0 1.716586 1.799463 2.449183 205 6 0 2.933951 1.799463 0.277445 206 6 0 5.395464 1.799463 1.713356 207 6 0 2.929781 1.799463 1.708299 208 6 0 4.161359 1.799463 -0.382692 209 6 0 5.399788 1.799463 0.287570 210 6 0 4.152985 1.799463 2.375914 211 1 0 4.128090 1.799463 -1.464721 212 1 0 4.112501 1.799463 3.457635 213 6 0 6.667819 1.799463 -0.436867 214 6 0 9.126305 1.799463 -1.840231 215 6 0 7.889083 1.799463 0.277828 216 6 0 6.709075 1.799463 -1.854438 217 6 0 7.896603 1.799463 -2.558416 218 6 0 9.100408 1.799463 -0.458963 219 1 0 5.783883 1.799463 -2.412182 220 1 0 10.043469 1.799463 0.067863 221 6 0 6.658565 1.799463 2.446231 222 6 0 9.107432 1.799463 3.865939 223 6 0 6.690138 1.799463 3.863997 224 6 0 7.884520 1.799463 1.739702 225 6 0 9.090966 1.799463 2.484508 226 6 0 7.872852 1.799463 4.576081 227 1 0 5.761491 1.799463 4.415872 228 1 0 10.037620 1.799463 1.964070 229 8 0 10.249148 1.799463 -2.608074 230 8 0 8.011923 1.799463 -3.914495 231 6 0 6.822075 1.799463 -4.699815 232 1 0 6.219045 2.688275 -4.463404 233 1 0 6.219045 0.910651 -4.463404 234 6 0 7.240413 1.799463 -6.160035 235 1 0 7.838796 0.912176 -6.388716 236 1 0 7.838796 2.686750 -6.388716 237 1 0 6.355383 1.799463 -6.805564 238 6 0 11.519200 1.799463 -1.960950 239 1 0 11.610663 0.910603 -1.319635 240 1 0 11.610663 2.688323 -1.319635 241 6 0 12.583670 1.799463 -3.044409 242 1 0 13.581397 1.799463 -2.592147 243 1 0 12.487984 2.686720 -3.677817 244 1 0 12.487984 0.912206 -3.677817 245 8 0 7.979598 1.799463 5.932243 246 8 0 10.225256 1.799463 4.641151 247 6 0 6.784071 1.799463 6.710256 248 1 0 6.182835 0.910679 6.469795 249 1 0 6.182835 2.688247 6.469795 250 6 0 11.500129 1.799463 4.003822 251 1 0 11.596810 2.688368 3.363317 252 1 0 11.596810 0.910558 3.363317 253 6 0 12.555950 1.799463 5.095801 254 1 0 13.557298 1.799463 4.651607 255 1 0 12.455027 0.912227 5.728395 256 1 0 12.455027 2.686699 5.728395 257 6 0 7.192632 1.799463 8.173110 258 1 0 7.789335 0.912101 8.405960 259 1 0 6.302969 1.799463 8.812119 260 1 0 7.789335 2.686825 8.405960 261 8 0 -11.480702 1.799463 -3.932243 262 8 0 -13.726360 1.799463 -2.641150 263 8 0 -11.513028 1.799463 5.914495 264 8 0 -13.750253 1.799463 4.608075 265 6 0 -15.020305 1.799463 3.960950 266 1 0 -15.111768 0.910603 3.319635 267 1 0 -15.111768 2.688323 3.319635 268 6 0 -10.323180 1.799463 6.699815 269 1 0 -9.720150 0.910651 6.463404 270 1 0 -9.720150 2.688275 6.463404 271 6 0 -16.084775 1.799463 5.044410 272 1 0 -15.989089 0.912206 5.677817 273 1 0 -17.082502 1.799463 4.592147 274 1 0 -15.989089 2.686720 5.677817 275 6 0 -10.741518 1.799463 8.160036 276 1 0 -9.856487 1.799463 8.805564 277 1 0 -11.339900 0.912176 8.388716 278 1 0 -11.339900 2.686750 8.388716 279 6 0 -15.001234 1.799463 -2.003822 280 1 0 -15.097915 2.688368 -1.363316 281 1 0 -15.097915 0.910558 -1.363316 282 6 0 -16.057055 1.799463 -3.095800 283 1 0 -15.956132 2.686699 -3.728395 284 1 0 -17.058403 1.799463 -2.651607 285 1 0 -15.956132 0.912227 -3.728395 286 6 0 -10.285175 1.799463 -4.710256 287 1 0 -9.683940 0.910679 -4.469795 288 1 0 -9.683940 2.688247 -4.469795 289 6 0 -10.693736 1.799463 -6.173110 290 1 0 -9.804073 1.799463 -6.812119 291 1 0 -11.290440 2.686825 -6.405960 292 1 0 -11.290440 0.912101 -6.405960 293 8 0 -1.867940 1.799463 -5.301507 294 8 0 -1.633164 1.799463 7.301507 295 6 0 -2.820225 1.799463 8.093780 296 1 0 -3.424146 0.910721 7.860877 297 1 0 -3.424146 2.688205 7.860877 298 6 0 -2.395296 1.799463 9.551979 299 1 0 -1.796368 0.911899 9.778670 300 1 0 -3.277334 1.799463 10.201459 301 1 0 -1.796368 2.687027 9.778670 302 6 0 -0.680880 1.799463 -6.093780 303 1 0 -0.076959 2.688205 -5.860877 304 1 0 -0.076959 0.910721 -5.860877 305 6 0 -1.105809 1.799463 -7.551978 306 1 0 -0.223770 1.799463 -8.201459 307 1 0 -1.704737 2.687027 -7.778670 308 1 0 -1.704737 0.911899 -7.778670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 2.5 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755088 -1.799329 -3.390381 2 6 0 0.531952 -1.799329 -4.085913 3 6 0 0.536733 -1.799329 -5.488706 4 6 0 1.748488 -1.799329 -6.191665 5 6 0 2.963888 -1.799329 -5.502764 6 6 0 2.967992 -1.799329 -4.090662 7 6 0 4.197964 -1.799329 -3.370620 8 1 0 -4.112363 -1.799329 -3.707634 9 6 0 -4.152848 -1.799329 -2.625914 10 6 0 -4.161221 -1.799329 0.132692 11 6 0 -5.395326 -1.799329 -1.963356 12 6 0 -2.929644 -1.799329 -1.958299 13 6 0 -2.933814 -1.799329 -0.527445 14 6 0 -5.399651 -1.799329 -0.537570 15 1 0 -4.127953 -1.799329 1.214721 16 6 0 -6.658427 -1.799329 -2.696231 17 6 0 -9.107295 -1.799329 -4.115938 18 6 0 -6.690001 -1.799329 -4.113996 19 6 0 -7.884383 -1.799329 -1.989701 20 6 0 -9.090829 -1.799329 -2.734508 21 6 0 -7.872715 -1.799329 -4.826081 22 1 0 -5.761353 -1.799329 -4.665872 23 1 0 -10.037482 -1.799329 -2.214070 24 6 0 -7.888945 -1.799329 -0.527827 25 6 0 -7.896466 -1.799329 2.308416 26 6 0 -9.100270 -1.799329 0.208963 27 6 0 -6.667681 -1.799329 0.186867 28 6 0 -6.708937 -1.799329 1.604438 29 6 0 -9.126168 -1.799329 1.590232 30 1 0 -10.043331 -1.799329 -0.317863 31 1 0 -5.783745 -1.799329 2.162182 32 6 0 -1.716448 -1.799329 -2.699183 33 6 0 -0.693669 -1.799329 -3.357839 34 6 0 -1.723467 -1.799329 0.217957 35 6 0 -0.696584 -1.799329 0.870620 36 6 0 0.533388 -1.799329 1.590662 37 6 0 2.964648 -1.799329 2.988706 38 6 0 0.537492 -1.799329 3.002764 39 6 0 1.746292 -1.799329 0.890381 40 6 0 2.969428 -1.799329 1.585913 41 6 0 1.752892 -1.799329 3.691665 42 1 0 -0.409537 -1.799329 3.527153 43 1 0 1.742849 -1.799329 -0.191790 44 1 0 3.894359 -1.799329 3.546620 45 1 0 1.758531 -1.799329 -2.308210 46 1 0 -0.392979 -1.799329 -6.046620 47 1 0 3.910917 -1.799329 -6.027153 48 6 0 5.224847 -1.799329 -2.717957 49 6 0 4.195049 -1.799329 0.857840 50 6 0 5.217828 -1.799329 0.199183 51 6 0 6.435194 -1.799329 -1.972555 52 6 0 8.896706 -1.799329 -0.536644 53 6 0 6.431024 -1.799329 -0.541701 54 6 0 7.662601 -1.799329 -2.632692 55 6 0 8.901031 -1.799329 -1.962430 56 6 0 7.654228 -1.799329 0.125914 57 1 0 7.629333 -1.799329 -3.714721 58 1 0 7.613743 -1.799329 1.207635 59 6 0 10.169061 -1.799329 -2.686867 60 6 0 12.627548 -1.799329 -4.090231 61 6 0 11.390325 -1.799329 -1.972172 62 6 0 10.210317 -1.799329 -4.104438 63 6 0 11.397846 -1.799329 -4.808415 64 6 0 12.601650 -1.799329 -2.708963 65 1 0 9.285125 -1.799329 -4.662182 66 1 0 13.544711 -1.799329 -2.182137 67 6 0 10.159807 -1.799329 0.196231 68 6 0 12.608675 -1.799329 1.615939 69 6 0 10.191381 -1.799329 1.613997 70 6 0 11.385763 -1.799329 -0.510298 71 6 0 12.592209 -1.799329 0.234508 72 6 0 11.374095 -1.799329 2.326081 73 1 0 9.262734 -1.799329 2.165872 74 1 0 13.538862 -1.799329 -0.285930 75 8 0 13.750391 -1.799329 -4.858074 76 8 0 11.513166 -1.799329 -6.164495 77 6 0 10.323318 -1.799329 -6.949815 78 1 0 9.720288 -0.910517 -6.713404 79 1 0 9.720288 -2.688141 -6.713404 80 6 0 10.741655 -1.799329 -8.410035 81 1 0 11.340038 -2.686616 -8.638716 82 1 0 11.340038 -0.912042 -8.638716 83 1 0 9.856625 -1.799329 -9.055564 84 6 0 15.020443 -1.799329 -4.210950 85 1 0 15.111906 -2.688189 -3.569635 86 1 0 15.111906 -0.910469 -3.569635 87 6 0 16.084913 -1.799329 -5.294409 88 1 0 17.082640 -1.799329 -4.842147 89 1 0 15.989227 -0.912072 -5.927817 90 1 0 15.989227 -2.686586 -5.927817 91 8 0 11.480840 -1.799329 3.682243 92 8 0 13.726498 -1.799329 2.391151 93 6 0 10.285313 -1.799329 4.460256 94 1 0 9.684077 -2.688113 4.219795 95 1 0 9.684077 -0.910545 4.219795 96 6 0 15.001371 -1.799329 1.753822 97 1 0 15.098052 -0.910424 1.113317 98 1 0 15.098052 -2.688234 1.113317 99 6 0 16.057192 -1.799329 2.845801 100 1 0 17.058541 -1.799329 2.401607 101 1 0 15.956269 -2.686565 3.478395 102 1 0 15.956269 -0.912093 3.478395 103 6 0 10.693874 -1.799329 5.923110 104 1 0 11.290578 -2.686691 6.155960 105 1 0 9.804211 -1.799329 6.562119 106 1 0 11.290578 -0.911967 6.155960 107 8 0 -7.979460 -1.799329 -6.182243 108 8 0 -10.225118 -1.799329 -4.891150 109 8 0 -8.011786 -1.799329 3.664495 110 8 0 -10.249011 -1.799329 2.358075 111 6 0 -11.519063 -1.799329 1.710950 112 1 0 -11.610526 -2.688189 1.069635 113 1 0 -11.610526 -0.910469 1.069635 114 6 0 -6.821937 -1.799329 4.449815 115 1 0 -6.218908 -2.688141 4.213404 116 1 0 -6.218908 -0.910517 4.213404 117 6 0 -12.583533 -1.799329 2.794410 118 1 0 -12.487846 -2.686586 3.427817 119 1 0 -13.581260 -1.799329 2.342148 120 1 0 -12.487846 -0.912072 3.427817 121 6 0 -7.240275 -1.799329 5.910036 122 1 0 -6.355245 -1.799329 6.555564 123 1 0 -7.838658 -2.686616 6.138716 124 1 0 -7.838658 -0.912042 6.138716 125 6 0 -11.499991 -1.799329 -4.253822 126 1 0 -11.596672 -0.910424 -3.613316 127 1 0 -11.596672 -2.688234 -3.613316 128 6 0 -12.555812 -1.799329 -5.345800 129 1 0 -12.454889 -0.912093 -5.978395 130 1 0 -13.557160 -1.799329 -4.901607 131 1 0 -12.454889 -2.686565 -5.978395 132 6 0 -6.783933 -1.799329 -6.960256 133 1 0 -6.182697 -2.688113 -6.719795 134 1 0 -6.182697 -0.910545 -6.719795 135 6 0 -7.192494 -1.799329 -8.423109 136 1 0 -6.302831 -1.799329 -9.062119 137 1 0 -7.789198 -0.911967 -8.655960 138 1 0 -7.789198 -2.686691 -8.655960 139 8 0 1.633302 -1.799329 -7.551507 140 8 0 1.868078 -1.799329 5.051507 141 6 0 0.681018 -1.799329 5.843780 142 1 0 0.077097 -2.688071 5.610877 143 1 0 0.077097 -0.910587 5.610877 144 6 0 1.105946 -1.799329 7.301979 145 1 0 1.704874 -2.686893 7.528670 146 1 0 0.223908 -1.799329 7.951459 147 1 0 1.704874 -0.911765 7.528670 148 6 0 2.820362 -1.799329 -8.343780 149 1 0 3.424283 -0.910587 -8.110877 150 1 0 3.424283 -2.688071 -8.110877 151 6 0 2.395434 -1.799329 -9.801978 152 1 0 3.277472 -1.799329 -10.451459 153 1 0 1.796506 -0.911765 -10.028669 154 1 0 1.796506 -2.686893 -10.028669 155 6 0 -1.746292 1.799329 -0.890381 156 6 0 -2.969428 1.799329 -1.585913 157 6 0 -2.964648 1.799329 -2.988706 158 6 0 -1.752892 1.799329 -3.691665 159 6 0 -0.537492 1.799329 -3.002764 160 6 0 -0.533388 1.799329 -1.590662 161 6 0 0.696584 1.799329 -0.870620 162 1 0 -7.613743 1.799329 -1.207635 163 6 0 -7.654228 1.799329 -0.125914 164 6 0 -7.662601 1.799329 2.632692 165 6 0 -8.896706 1.799329 0.536644 166 6 0 -6.431024 1.799329 0.541701 167 6 0 -6.435194 1.799329 1.972555 168 6 0 -8.901031 1.799329 1.962430 169 1 0 -7.629333 1.799329 3.714721 170 6 0 -10.159807 1.799329 -0.196231 171 6 0 -12.608675 1.799329 -1.615939 172 6 0 -10.191381 1.799329 -1.613997 173 6 0 -11.385763 1.799329 0.510298 174 6 0 -12.592209 1.799329 -0.234508 175 6 0 -11.374095 1.799329 -2.326081 176 1 0 -9.262734 1.799329 -2.165872 177 1 0 -13.538862 1.799329 0.285930 178 6 0 -11.390325 1.799329 1.972172 179 6 0 -11.397846 1.799329 4.808415 180 6 0 -12.601650 1.799329 2.708963 181 6 0 -10.169061 1.799329 2.686867 182 6 0 -10.210317 1.799329 4.104438 183 6 0 -12.627548 1.799329 4.090231 184 1 0 -13.544711 1.799329 2.182137 185 1 0 -9.285125 1.799329 4.662182 186 6 0 -5.217828 1.799329 -0.199183 187 6 0 -4.195049 1.799329 -0.857840 188 6 0 -5.224847 1.799329 2.717957 189 6 0 -4.197964 1.799329 3.370620 190 6 0 -2.967992 1.799329 4.090662 191 6 0 -0.536733 1.799329 5.488706 192 6 0 -2.963888 1.799329 5.502764 193 6 0 -1.755088 1.799329 3.390381 194 6 0 -0.531952 1.799329 4.085913 195 6 0 -1.748488 1.799329 6.191665 196 1 0 -3.910917 1.799329 6.027153 197 1 0 -1.758531 1.799329 2.308210 198 1 0 0.392979 1.799329 6.046620 199 1 0 -1.742849 1.799329 0.191790 200 1 0 -3.894359 1.799329 -3.546620 201 1 0 0.409537 1.799329 -3.527153 202 6 0 1.723467 1.799329 -0.217957 203 6 0 0.693669 1.799329 3.357839 204 6 0 1.716448 1.799329 2.699183 205 6 0 2.933814 1.799329 0.527445 206 6 0 5.395326 1.799329 1.963356 207 6 0 2.929644 1.799329 1.958299 208 6 0 4.161221 1.799329 -0.132692 209 6 0 5.399651 1.799329 0.537570 210 6 0 4.152848 1.799329 2.625914 211 1 0 4.127953 1.799329 -1.214721 212 1 0 4.112363 1.799329 3.707634 213 6 0 6.667681 1.799329 -0.186867 214 6 0 9.126168 1.799329 -1.590232 215 6 0 7.888945 1.799329 0.527827 216 6 0 6.708937 1.799329 -1.604438 217 6 0 7.896466 1.799329 -2.308416 218 6 0 9.100270 1.799329 -0.208963 219 1 0 5.783745 1.799329 -2.162182 220 1 0 10.043331 1.799329 0.317863 221 6 0 6.658427 1.799329 2.696231 222 6 0 9.107295 1.799329 4.115938 223 6 0 6.690001 1.799329 4.113996 224 6 0 7.884383 1.799329 1.989701 225 6 0 9.090829 1.799329 2.734508 226 6 0 7.872715 1.799329 4.826081 227 1 0 5.761353 1.799329 4.665872 228 1 0 10.037482 1.799329 2.214070 229 8 0 10.249011 1.799329 -2.358075 230 8 0 8.011786 1.799329 -3.664495 231 6 0 6.821937 1.799329 -4.449815 232 1 0 6.218908 2.688141 -4.213404 233 1 0 6.218908 0.910517 -4.213404 234 6 0 7.240275 1.799329 -5.910036 235 1 0 7.838658 0.912042 -6.138716 236 1 0 7.838658 2.686616 -6.138716 237 1 0 6.355245 1.799329 -6.555564 238 6 0 11.519063 1.799329 -1.710950 239 1 0 11.610526 0.910469 -1.069635 240 1 0 11.610526 2.688189 -1.069635 241 6 0 12.583533 1.799329 -2.794410 242 1 0 13.581260 1.799329 -2.342148 243 1 0 12.487846 2.686586 -3.427817 244 1 0 12.487846 0.912072 -3.427817 245 8 0 7.979460 1.799329 6.182243 246 8 0 10.225118 1.799329 4.891150 247 6 0 6.783933 1.799329 6.960256 248 1 0 6.182697 0.910545 6.719795 249 1 0 6.182697 2.688113 6.719795 250 6 0 11.499991 1.799329 4.253822 251 1 0 11.596672 2.688234 3.613316 252 1 0 11.596672 0.910424 3.613316 253 6 0 12.555812 1.799329 5.345800 254 1 0 13.557160 1.799329 4.901607 255 1 0 12.454889 0.912093 5.978395 256 1 0 12.454889 2.686565 5.978395 257 6 0 7.192494 1.799329 8.423109 258 1 0 7.789198 0.911967 8.655960 259 1 0 6.302831 1.799329 9.062119 260 1 0 7.789198 2.686691 8.655960 261 8 0 -11.480840 1.799329 -3.682243 262 8 0 -13.726498 1.799329 -2.391151 263 8 0 -11.513166 1.799329 6.164495 264 8 0 -13.750391 1.799329 4.858074 265 6 0 -15.020443 1.799329 4.210950 266 1 0 -15.111906 0.910469 3.569635 267 1 0 -15.111906 2.688189 3.569635 268 6 0 -10.323318 1.799329 6.949815 269 1 0 -9.720288 0.910517 6.713404 270 1 0 -9.720288 2.688141 6.713404 271 6 0 -16.084913 1.799329 5.294409 272 1 0 -15.989227 0.912072 5.927817 273 1 0 -17.082640 1.799329 4.842147 274 1 0 -15.989227 2.686586 5.927817 275 6 0 -10.741655 1.799329 8.410035 276 1 0 -9.856625 1.799329 9.055564 277 1 0 -11.340038 0.912042 8.638716 278 1 0 -11.340038 2.686616 8.638716 279 6 0 -15.001371 1.799329 -1.753822 280 1 0 -15.098052 2.688234 -1.113317 281 1 0 -15.098052 0.910424 -1.113317 282 6 0 -16.057192 1.799329 -2.845801 283 1 0 -15.956269 2.686565 -3.478395 284 1 0 -17.058541 1.799329 -2.401607 285 1 0 -15.956269 0.912093 -3.478395 286 6 0 -10.285313 1.799329 -4.460256 287 1 0 -9.684077 0.910545 -4.219795 288 1 0 -9.684077 2.688113 -4.219795 289 6 0 -10.693874 1.799329 -5.923110 290 1 0 -9.804211 1.799329 -6.562119 291 1 0 -11.290578 2.686691 -6.155960 292 1 0 -11.290578 0.911967 -6.155960 293 8 0 -1.868078 1.799329 -5.051507 294 8 0 -1.633302 1.799329 7.551507 295 6 0 -2.820362 1.799329 8.343780 296 1 0 -3.424283 0.910587 8.110877 297 1 0 -3.424283 2.688071 8.110877 298 6 0 -2.395434 1.799329 9.801978 299 1 0 -1.796506 0.911765 10.028669 300 1 0 -3.277472 1.799329 10.451459 301 1 0 -1.796506 2.686893 10.028669 302 6 0 -0.681018 1.799329 -5.843780 303 1 0 -0.077097 2.688071 -5.610877 304 1 0 -0.077097 0.910587 -5.610877 305 6 0 -1.105946 1.799329 -7.301979 306 1 0 -0.223908 1.799329 -7.951459 307 1 0 -1.704874 2.686893 -7.528670 308 1 0 -1.704874 0.911765 -7.528670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 3.0 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755226 -1.799195 -3.640381 2 6 0 0.532090 -1.799195 -4.335913 3 6 0 0.536871 -1.799195 -5.738706 4 6 0 1.748626 -1.799195 -6.441665 5 6 0 2.964026 -1.799195 -5.752764 6 6 0 2.968131 -1.799195 -4.340662 7 6 0 4.198103 -1.799195 -3.620620 8 1 0 -4.112225 -1.799195 -3.957635 9 6 0 -4.152709 -1.799195 -2.875914 10 6 0 -4.161083 -1.799195 -0.117308 11 6 0 -5.395188 -1.799195 -2.213356 12 6 0 -2.929505 -1.799195 -2.208299 13 6 0 -2.933675 -1.799195 -0.777445 14 6 0 -5.399512 -1.799195 -0.787570 15 1 0 -4.127814 -1.799195 0.964721 16 6 0 -6.658289 -1.799195 -2.946231 17 6 0 -9.107156 -1.799195 -4.365939 18 6 0 -6.689862 -1.799195 -4.363997 19 6 0 -7.884244 -1.799195 -2.239702 20 6 0 -9.090690 -1.799195 -2.984508 21 6 0 -7.872576 -1.799195 -5.076081 22 1 0 -5.761215 -1.799195 -4.915872 23 1 0 -10.037344 -1.799195 -2.464070 24 6 0 -7.888807 -1.799195 -0.777828 25 6 0 -7.896327 -1.799195 2.058415 26 6 0 -9.100132 -1.799195 -0.041037 27 6 0 -6.667543 -1.799195 -0.063133 28 6 0 -6.708799 -1.799195 1.354438 29 6 0 -9.126029 -1.799195 1.340231 30 1 0 -10.043193 -1.799195 -0.567863 31 1 0 -5.783607 -1.799195 1.912182 32 6 0 -1.716310 -1.799195 -2.949183 33 6 0 -0.693531 -1.799195 -3.607840 34 6 0 -1.723329 -1.799195 -0.032043 35 6 0 -0.696446 -1.799195 0.620620 36 6 0 0.533526 -1.799195 1.340662 37 6 0 2.964786 -1.799195 2.738706 38 6 0 0.537630 -1.799195 2.752764 39 6 0 1.746431 -1.799195 0.640381 40 6 0 2.969566 -1.799195 1.335913 41 6 0 1.753031 -1.799195 3.441665 42 1 0 -0.409398 -1.799195 3.277153 43 1 0 1.742987 -1.799195 -0.441790 44 1 0 3.894498 -1.799195 3.296620 45 1 0 1.758670 -1.799195 -2.558210 46 1 0 -0.392841 -1.799195 -6.296620 47 1 0 3.911055 -1.799195 -6.277153 48 6 0 5.224986 -1.799195 -2.967957 49 6 0 4.195187 -1.799195 0.607839 50 6 0 5.217967 -1.799195 -0.050817 51 6 0 6.435332 -1.799195 -2.222555 52 6 0 8.896845 -1.799195 -0.786644 53 6 0 6.431162 -1.799195 -0.791701 54 6 0 7.662739 -1.799195 -2.882692 55 6 0 8.901169 -1.799195 -2.212430 56 6 0 7.654366 -1.799195 -0.124086 57 1 0 7.629471 -1.799195 -3.964721 58 1 0 7.613881 -1.799195 0.957634 59 6 0 10.169200 -1.799195 -2.936867 60 6 0 12.627686 -1.799195 -4.340232 61 6 0 11.390463 -1.799195 -2.222173 62 6 0 10.210455 -1.799195 -4.354438 63 6 0 11.397984 -1.799195 -5.058416 64 6 0 12.601789 -1.799195 -2.958963 65 1 0 9.285264 -1.799195 -4.912182 66 1 0 13.544850 -1.799195 -2.432138 67 6 0 10.159945 -1.799195 -0.053769 68 6 0 12.608813 -1.799195 1.365938 69 6 0 10.191519 -1.799195 1.363996 70 6 0 11.385901 -1.799195 -0.760299 71 6 0 12.592347 -1.799195 -0.015492 72 6 0 11.374233 -1.799195 2.076081 73 1 0 9.262872 -1.799195 1.915872 74 1 0 13.539001 -1.799195 -0.535930 75 8 0 13.750529 -1.799195 -5.108075 76 8 0 11.513304 -1.799195 -6.414495 77 6 0 10.323456 -1.799195 -7.199815 78 1 0 9.720426 -0.910383 -6.963404 79 1 0 9.720426 -2.688007 -6.963404 80 6 0 10.741794 -1.799195 -8.660036 81 1 0 11.340176 -2.686482 -8.888716 82 1 0 11.340176 -0.911908 -8.888716 83 1 0 9.856763 -1.799195 -9.305564 84 6 0 15.020581 -1.799195 -4.460950 85 1 0 15.112044 -2.688055 -3.819635 86 1 0 15.112044 -0.910335 -3.819635 87 6 0 16.085051 -1.799195 -5.544410 88 1 0 17.082778 -1.799195 -5.092148 89 1 0 15.989365 -0.911938 -6.177817 90 1 0 15.989365 -2.686452 -6.177817 91 8 0 11.480978 -1.799195 3.432243 92 8 0 13.726636 -1.799195 2.141150 93 6 0 10.285451 -1.799195 4.210256 94 1 0 9.684216 -2.687979 3.969795 95 1 0 9.684216 -0.910411 3.969795 96 6 0 15.001510 -1.799195 1.503822 97 1 0 15.098191 -0.910290 0.863316 98 1 0 15.098191 -2.688100 0.863316 99 6 0 16.057331 -1.799195 2.595800 100 1 0 17.058679 -1.799195 2.151607 101 1 0 15.956408 -2.686431 3.228395 102 1 0 15.956408 -0.911959 3.228395 103 6 0 10.694012 -1.799195 5.673109 104 1 0 11.290716 -2.686557 5.905959 105 1 0 9.804349 -1.799195 6.312119 106 1 0 11.290716 -0.911833 5.905959 107 8 0 -7.979322 -1.799195 -6.432243 108 8 0 -10.224980 -1.799195 -5.141151 109 8 0 -8.011647 -1.799195 3.414495 110 8 0 -10.248872 -1.799195 2.108074 111 6 0 -11.518924 -1.799195 1.460950 112 1 0 -11.610387 -2.688055 0.819635 113 1 0 -11.610387 -0.910335 0.819635 114 6 0 -6.821799 -1.799195 4.199815 115 1 0 -6.218769 -2.688007 3.963404 116 1 0 -6.218769 -0.910383 3.963404 117 6 0 -12.583394 -1.799195 2.544409 118 1 0 -12.487708 -2.686452 3.177817 119 1 0 -13.581121 -1.799195 2.092147 120 1 0 -12.487708 -0.911938 3.177817 121 6 0 -7.240137 -1.799195 5.660035 122 1 0 -6.355107 -1.799195 6.305563 123 1 0 -7.838520 -2.686482 5.888716 124 1 0 -7.838520 -0.911908 5.888716 125 6 0 -11.499853 -1.799195 -4.503822 126 1 0 -11.596534 -0.910290 -3.863317 127 1 0 -11.596534 -2.688100 -3.863317 128 6 0 -12.555674 -1.799195 -5.595801 129 1 0 -12.454751 -0.911959 -6.228395 130 1 0 -13.557022 -1.799195 -5.151607 131 1 0 -12.454751 -2.686431 -6.228395 132 6 0 -6.783795 -1.799195 -7.210256 133 1 0 -6.182559 -2.687979 -6.969795 134 1 0 -6.182559 -0.910411 -6.969795 135 6 0 -7.192356 -1.799195 -8.673110 136 1 0 -6.302693 -1.799195 -9.312119 137 1 0 -7.789059 -0.911833 -8.905960 138 1 0 -7.789059 -2.686557 -8.905960 139 8 0 1.633440 -1.799195 -7.801507 140 8 0 1.868216 -1.799195 4.801507 141 6 0 0.681156 -1.799195 5.593780 142 1 0 0.077235 -2.687937 5.360877 143 1 0 0.077235 -0.910453 5.360877 144 6 0 1.106085 -1.799195 7.051978 145 1 0 1.705013 -2.686759 7.278669 146 1 0 0.224046 -1.799195 7.701459 147 1 0 1.705013 -0.911631 7.278669 148 6 0 2.820501 -1.799195 -8.593780 149 1 0 3.424422 -0.910453 -8.360877 150 1 0 3.424422 -2.687937 -8.360877 151 6 0 2.395572 -1.799195 -10.051979 152 1 0 3.277610 -1.799195 -10.701459 153 1 0 1.796644 -0.911631 -10.278670 154 1 0 1.796644 -2.686759 -10.278670 155 6 0 -1.746431 1.799195 -0.640381 156 6 0 -2.969566 1.799195 -1.335913 157 6 0 -2.964786 1.799195 -2.738706 158 6 0 -1.753031 1.799195 -3.441665 159 6 0 -0.537630 1.799195 -2.752764 160 6 0 -0.533526 1.799195 -1.340662 161 6 0 0.696446 1.799195 -0.620620 162 1 0 -7.613881 1.799195 -0.957634 163 6 0 -7.654366 1.799195 0.124086 164 6 0 -7.662739 1.799195 2.882692 165 6 0 -8.896845 1.799195 0.786644 166 6 0 -6.431162 1.799195 0.791701 167 6 0 -6.435332 1.799195 2.222555 168 6 0 -8.901169 1.799195 2.212430 169 1 0 -7.629471 1.799195 3.964721 170 6 0 -10.159945 1.799195 0.053769 171 6 0 -12.608813 1.799195 -1.365938 172 6 0 -10.191519 1.799195 -1.363996 173 6 0 -11.385901 1.799195 0.760299 174 6 0 -12.592347 1.799195 0.015492 175 6 0 -11.374233 1.799195 -2.076081 176 1 0 -9.262872 1.799195 -1.915872 177 1 0 -13.539001 1.799195 0.535930 178 6 0 -11.390463 1.799195 2.222173 179 6 0 -11.397984 1.799195 5.058416 180 6 0 -12.601789 1.799195 2.958963 181 6 0 -10.169200 1.799195 2.936867 182 6 0 -10.210455 1.799195 4.354438 183 6 0 -12.627686 1.799195 4.340232 184 1 0 -13.544850 1.799195 2.432138 185 1 0 -9.285264 1.799195 4.912182 186 6 0 -5.217967 1.799195 0.050817 187 6 0 -4.195187 1.799195 -0.607839 188 6 0 -5.224986 1.799195 2.967957 189 6 0 -4.198103 1.799195 3.620620 190 6 0 -2.968131 1.799195 4.340662 191 6 0 -0.536871 1.799195 5.738706 192 6 0 -2.964026 1.799195 5.752764 193 6 0 -1.755226 1.799195 3.640381 194 6 0 -0.532090 1.799195 4.335913 195 6 0 -1.748626 1.799195 6.441665 196 1 0 -3.911055 1.799195 6.277153 197 1 0 -1.758670 1.799195 2.558210 198 1 0 0.392841 1.799195 6.296620 199 1 0 -1.742987 1.799195 0.441790 200 1 0 -3.894498 1.799195 -3.296620 201 1 0 0.409398 1.799195 -3.277153 202 6 0 1.723329 1.799195 0.032043 203 6 0 0.693531 1.799195 3.607840 204 6 0 1.716310 1.799195 2.949183 205 6 0 2.933675 1.799195 0.777445 206 6 0 5.395188 1.799195 2.213356 207 6 0 2.929505 1.799195 2.208299 208 6 0 4.161083 1.799195 0.117308 209 6 0 5.399512 1.799195 0.787570 210 6 0 4.152709 1.799195 2.875914 211 1 0 4.127814 1.799195 -0.964721 212 1 0 4.112225 1.799195 3.957635 213 6 0 6.667543 1.799195 0.063133 214 6 0 9.126029 1.799195 -1.340231 215 6 0 7.888807 1.799195 0.777828 216 6 0 6.708799 1.799195 -1.354438 217 6 0 7.896327 1.799195 -2.058415 218 6 0 9.100132 1.799195 0.041037 219 1 0 5.783607 1.799195 -1.912182 220 1 0 10.043193 1.799195 0.567863 221 6 0 6.658289 1.799195 2.946231 222 6 0 9.107156 1.799195 4.365939 223 6 0 6.689862 1.799195 4.363997 224 6 0 7.884244 1.799195 2.239702 225 6 0 9.090690 1.799195 2.984508 226 6 0 7.872576 1.799195 5.076081 227 1 0 5.761215 1.799195 4.915872 228 1 0 10.037344 1.799195 2.464070 229 8 0 10.248872 1.799195 -2.108074 230 8 0 8.011647 1.799195 -3.414495 231 6 0 6.821799 1.799195 -4.199815 232 1 0 6.218769 2.688007 -3.963404 233 1 0 6.218769 0.910383 -3.963404 234 6 0 7.240137 1.799195 -5.660035 235 1 0 7.838520 0.911908 -5.888716 236 1 0 7.838520 2.686482 -5.888716 237 1 0 6.355107 1.799195 -6.305563 238 6 0 11.518924 1.799195 -1.460950 239 1 0 11.610387 0.910335 -0.819635 240 1 0 11.610387 2.688055 -0.819635 241 6 0 12.583394 1.799195 -2.544409 242 1 0 13.581121 1.799195 -2.092147 243 1 0 12.487708 2.686452 -3.177817 244 1 0 12.487708 0.911938 -3.177817 245 8 0 7.979322 1.799195 6.432243 246 8 0 10.224980 1.799195 5.141151 247 6 0 6.783795 1.799195 7.210256 248 1 0 6.182559 0.910411 6.969795 249 1 0 6.182559 2.687979 6.969795 250 6 0 11.499853 1.799195 4.503822 251 1 0 11.596534 2.688100 3.863317 252 1 0 11.596534 0.910290 3.863317 253 6 0 12.555674 1.799195 5.595801 254 1 0 13.557022 1.799195 5.151607 255 1 0 12.454751 0.911959 6.228395 256 1 0 12.454751 2.686431 6.228395 257 6 0 7.192356 1.799195 8.673110 258 1 0 7.789059 0.911833 8.905960 259 1 0 6.302693 1.799195 9.312119 260 1 0 7.789059 2.686557 8.905960 261 8 0 -11.480978 1.799195 -3.432243 262 8 0 -13.726636 1.799195 -2.141150 263 8 0 -11.513304 1.799195 6.414495 264 8 0 -13.750529 1.799195 5.108075 265 6 0 -15.020581 1.799195 4.460950 266 1 0 -15.112044 0.910335 3.819635 267 1 0 -15.112044 2.688055 3.819635 268 6 0 -10.323456 1.799195 7.199815 269 1 0 -9.720426 0.910383 6.963404 270 1 0 -9.720426 2.688007 6.963404 271 6 0 -16.085051 1.799195 5.544410 272 1 0 -15.989365 0.911938 6.177817 273 1 0 -17.082778 1.799195 5.092148 274 1 0 -15.989365 2.686452 6.177817 275 6 0 -10.741794 1.799195 8.660036 276 1 0 -9.856763 1.799195 9.305564 277 1 0 -11.340176 0.911908 8.888716 278 1 0 -11.340176 2.686482 8.888716 279 6 0 -15.001510 1.799195 -1.503822 280 1 0 -15.098191 2.688100 -0.863316 281 1 0 -15.098191 0.910290 -0.863316 282 6 0 -16.057331 1.799195 -2.595800 283 1 0 -15.956408 2.686431 -3.228395 284 1 0 -17.058679 1.799195 -2.151607 285 1 0 -15.956408 0.911959 -3.228395 286 6 0 -10.285451 1.799195 -4.210256 287 1 0 -9.684216 0.910411 -3.969795 288 1 0 -9.684216 2.687979 -3.969795 289 6 0 -10.694012 1.799195 -5.673109 290 1 0 -9.804349 1.799195 -6.312119 291 1 0 -11.290716 2.686557 -5.905959 292 1 0 -11.290716 0.911833 -5.905959 293 8 0 -1.868216 1.799195 -4.801507 294 8 0 -1.633440 1.799195 7.801507 295 6 0 -2.820501 1.799195 8.593780 296 1 0 -3.424422 0.910453 8.360877 297 1 0 -3.424422 2.687937 8.360877 298 6 0 -2.395572 1.799195 10.051979 299 1 0 -1.796644 0.911631 10.278670 300 1 0 -3.277610 1.799195 10.701459 301 1 0 -1.796644 2.686759 10.278670 302 6 0 -0.681156 1.799195 -5.593780 303 1 0 -0.077235 2.687937 -5.360877 304 1 0 -0.077235 0.910453 -5.360877 305 6 0 -1.106085 1.799195 -7.051978 306 1 0 -0.224046 1.799195 -7.701459 307 1 0 -1.705013 2.686759 -7.278669 308 1 0 -1.705013 0.911631 -7.278669 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 3.5 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755364 -1.799060 -3.890381 2 6 0 0.532228 -1.799060 -4.585913 3 6 0 0.537009 -1.799060 -5.988706 4 6 0 1.748764 -1.799060 -6.691665 5 6 0 2.964164 -1.799060 -6.002764 6 6 0 2.968268 -1.799060 -4.590662 7 6 0 4.198240 -1.799060 -3.870620 8 1 0 -4.112087 -1.799060 -4.207634 9 6 0 -4.152572 -1.799060 -3.125914 10 6 0 -4.160945 -1.799060 -0.367308 11 6 0 -5.395050 -1.799060 -2.463356 12 6 0 -2.929368 -1.799060 -2.458299 13 6 0 -2.933538 -1.799060 -1.027445 14 6 0 -5.399375 -1.799060 -1.037570 15 1 0 -4.127677 -1.799060 0.714721 16 6 0 -6.658151 -1.799060 -3.196231 17 6 0 -9.107019 -1.799060 -4.615938 18 6 0 -6.689725 -1.799060 -4.613996 19 6 0 -7.884107 -1.799060 -2.489701 20 6 0 -9.090553 -1.799060 -3.234508 21 6 0 -7.872439 -1.799060 -5.326081 22 1 0 -5.761077 -1.799060 -5.165872 23 1 0 -10.037206 -1.799060 -2.714070 24 6 0 -7.888669 -1.799060 -1.027827 25 6 0 -7.896190 -1.799060 1.808416 26 6 0 -9.099994 -1.799060 -0.291037 27 6 0 -6.667405 -1.799060 -0.313133 28 6 0 -6.708661 -1.799060 1.104438 29 6 0 -9.125892 -1.799060 1.090232 30 1 0 -10.043055 -1.799060 -0.817862 31 1 0 -5.783469 -1.799060 1.662182 32 6 0 -1.716172 -1.799060 -3.199183 33 6 0 -0.693393 -1.799060 -3.857839 34 6 0 -1.723191 -1.799060 -0.282043 35 6 0 -0.696308 -1.799060 0.370620 36 6 0 0.533664 -1.799060 1.090662 37 6 0 2.964924 -1.799060 2.488706 38 6 0 0.537768 -1.799060 2.502764 39 6 0 1.746568 -1.799060 0.390381 40 6 0 2.969704 -1.799060 1.085913 41 6 0 1.753168 -1.799060 3.191665 42 1 0 -0.409261 -1.799060 3.027154 43 1 0 1.743125 -1.799060 -0.691790 44 1 0 3.894635 -1.799060 3.046620 45 1 0 1.758807 -1.799060 -2.808210 46 1 0 -0.392703 -1.799060 -6.546620 47 1 0 3.911193 -1.799060 -6.527153 48 6 0 5.225123 -1.799060 -3.217957 49 6 0 4.195325 -1.799060 0.357840 50 6 0 5.218104 -1.799060 -0.300817 51 6 0 6.435470 -1.799060 -2.472555 52 6 0 8.896982 -1.799060 -1.036644 53 6 0 6.431300 -1.799060 -1.041701 54 6 0 7.662877 -1.799060 -3.132692 55 6 0 8.901307 -1.799060 -2.462430 56 6 0 7.654504 -1.799060 -0.374086 57 1 0 7.629609 -1.799060 -4.214721 58 1 0 7.614019 -1.799060 0.707635 59 6 0 10.169337 -1.799060 -3.186867 60 6 0 12.627824 -1.799060 -4.590231 61 6 0 11.390601 -1.799060 -2.472172 62 6 0 10.210593 -1.799060 -4.604438 63 6 0 11.398122 -1.799060 -5.308415 64 6 0 12.601926 -1.799060 -3.208963 65 1 0 9.285401 -1.799060 -5.162182 66 1 0 13.544987 -1.799060 -2.682137 67 6 0 10.160083 -1.799060 -0.303769 68 6 0 12.608951 -1.799060 1.115939 69 6 0 10.191657 -1.799060 1.113997 70 6 0 11.386039 -1.799060 -1.010298 71 6 0 12.592485 -1.799060 -0.265492 72 6 0 11.374371 -1.799060 1.826081 73 1 0 9.263010 -1.799060 1.665872 74 1 0 13.539138 -1.799060 -0.785930 75 8 0 13.750667 -1.799060 -5.358074 76 8 0 11.513442 -1.799060 -6.664495 77 6 0 10.323594 -1.799060 -7.449815 78 1 0 9.720564 -0.910248 -7.213404 79 1 0 9.720564 -2.687872 -7.213404 80 6 0 10.741931 -1.799060 -8.910035 81 1 0 11.340314 -2.686347 -9.138716 82 1 0 11.340314 -0.911773 -9.138716 83 1 0 9.856901 -1.799060 -9.555563 84 6 0 15.020719 -1.799060 -4.710950 85 1 0 15.112182 -2.687920 -4.069635 86 1 0 15.112182 -0.910200 -4.069635 87 6 0 16.085189 -1.799060 -5.794409 88 1 0 17.082916 -1.799060 -5.342147 89 1 0 15.989503 -0.911803 -6.427817 90 1 0 15.989503 -2.686317 -6.427817 91 8 0 11.481116 -1.799060 3.182243 92 8 0 13.726774 -1.799060 1.891151 93 6 0 10.285589 -1.799060 3.960256 94 1 0 9.684353 -2.687844 3.719796 95 1 0 9.684353 -0.910276 3.719796 96 6 0 15.001647 -1.799060 1.253822 97 1 0 15.098328 -0.910155 0.613317 98 1 0 15.098328 -2.687965 0.613317 99 6 0 16.057468 -1.799060 2.345801 100 1 0 17.058817 -1.799060 1.901607 101 1 0 15.956545 -2.686296 2.978395 102 1 0 15.956545 -0.911824 2.978395 103 6 0 10.694150 -1.799060 5.423110 104 1 0 11.290854 -2.686422 5.655960 105 1 0 9.804487 -1.799060 6.062119 106 1 0 11.290854 -0.911698 5.655960 107 8 0 -7.979184 -1.799060 -6.682243 108 8 0 -10.224842 -1.799060 -5.391150 109 8 0 -8.011510 -1.799060 3.164495 110 8 0 -10.248735 -1.799060 1.858075 111 6 0 -11.518787 -1.799060 1.210950 112 1 0 -11.610250 -2.687920 0.569635 113 1 0 -11.610250 -0.910200 0.569635 114 6 0 -6.821661 -1.799060 3.949815 115 1 0 -6.218632 -2.687872 3.713404 116 1 0 -6.218632 -0.910248 3.713404 117 6 0 -12.583257 -1.799060 2.294410 118 1 0 -12.487570 -2.686317 2.927817 119 1 0 -13.580984 -1.799060 1.842148 120 1 0 -12.487570 -0.911803 2.927817 121 6 0 -7.239999 -1.799060 5.410036 122 1 0 -6.354969 -1.799060 6.055564 123 1 0 -7.838382 -2.686347 5.638716 124 1 0 -7.838382 -0.911773 5.638716 125 6 0 -11.499715 -1.799060 -4.753822 126 1 0 -11.596396 -0.910155 -4.113316 127 1 0 -11.596396 -2.687965 -4.113316 128 6 0 -12.555536 -1.799060 -5.845800 129 1 0 -12.454613 -0.911824 -6.478395 130 1 0 -13.556884 -1.799060 -5.401606 131 1 0 -12.454613 -2.686296 -6.478395 132 6 0 -6.783657 -1.799060 -7.460256 133 1 0 -6.182421 -2.687844 -7.219795 134 1 0 -6.182421 -0.910276 -7.219795 135 6 0 -7.192218 -1.799060 -8.923109 136 1 0 -6.302555 -1.799060 -9.562119 137 1 0 -7.788922 -0.911698 -9.155959 138 1 0 -7.788922 -2.686422 -9.155959 139 8 0 1.633578 -1.799060 -8.051507 140 8 0 1.868354 -1.799060 4.551507 141 6 0 0.681294 -1.799060 5.343780 142 1 0 0.077373 -2.687802 5.110877 143 1 0 0.077373 -0.910318 5.110877 144 6 0 1.106222 -1.799060 6.801979 145 1 0 1.705150 -2.686624 7.028670 146 1 0 0.224184 -1.799060 7.451459 147 1 0 1.705150 -0.911496 7.028670 148 6 0 2.820638 -1.799060 -8.843780 149 1 0 3.424559 -0.910318 -8.610877 150 1 0 3.424559 -2.687802 -8.610877 151 6 0 2.395710 -1.799060 -10.301978 152 1 0 3.277748 -1.799060 -10.951459 153 1 0 1.796782 -0.911496 -10.528669 154 1 0 1.796782 -2.686624 -10.528669 155 6 0 -1.746568 1.799060 -0.390381 156 6 0 -2.969704 1.799060 -1.085913 157 6 0 -2.964924 1.799060 -2.488706 158 6 0 -1.753168 1.799060 -3.191665 159 6 0 -0.537768 1.799060 -2.502764 160 6 0 -0.533664 1.799060 -1.090662 161 6 0 0.696308 1.799060 -0.370620 162 1 0 -7.614019 1.799060 -0.707635 163 6 0 -7.654504 1.799060 0.374086 164 6 0 -7.662877 1.799060 3.132692 165 6 0 -8.896982 1.799060 1.036644 166 6 0 -6.431300 1.799060 1.041701 167 6 0 -6.435470 1.799060 2.472555 168 6 0 -8.901307 1.799060 2.462430 169 1 0 -7.629609 1.799060 4.214721 170 6 0 -10.160083 1.799060 0.303769 171 6 0 -12.608951 1.799060 -1.115939 172 6 0 -10.191657 1.799060 -1.113997 173 6 0 -11.386039 1.799060 1.010298 174 6 0 -12.592485 1.799060 0.265492 175 6 0 -11.374371 1.799060 -1.826081 176 1 0 -9.263010 1.799060 -1.665872 177 1 0 -13.539138 1.799060 0.785930 178 6 0 -11.390601 1.799060 2.472172 179 6 0 -11.398122 1.799060 5.308415 180 6 0 -12.601926 1.799060 3.208963 181 6 0 -10.169337 1.799060 3.186867 182 6 0 -10.210593 1.799060 4.604438 183 6 0 -12.627824 1.799060 4.590231 184 1 0 -13.544987 1.799060 2.682137 185 1 0 -9.285401 1.799060 5.162182 186 6 0 -5.218104 1.799060 0.300817 187 6 0 -4.195325 1.799060 -0.357840 188 6 0 -5.225123 1.799060 3.217957 189 6 0 -4.198240 1.799060 3.870620 190 6 0 -2.968268 1.799060 4.590662 191 6 0 -0.537009 1.799060 5.988706 192 6 0 -2.964164 1.799060 6.002764 193 6 0 -1.755364 1.799060 3.890381 194 6 0 -0.532228 1.799060 4.585913 195 6 0 -1.748764 1.799060 6.691665 196 1 0 -3.911193 1.799060 6.527153 197 1 0 -1.758807 1.799060 2.808210 198 1 0 0.392703 1.799060 6.546620 199 1 0 -1.743125 1.799060 0.691790 200 1 0 -3.894635 1.799060 -3.046620 201 1 0 0.409261 1.799060 -3.027154 202 6 0 1.723191 1.799060 0.282043 203 6 0 0.693393 1.799060 3.857839 204 6 0 1.716172 1.799060 3.199183 205 6 0 2.933538 1.799060 1.027445 206 6 0 5.395050 1.799060 2.463356 207 6 0 2.929368 1.799060 2.458299 208 6 0 4.160945 1.799060 0.367308 209 6 0 5.399375 1.799060 1.037570 210 6 0 4.152572 1.799060 3.125914 211 1 0 4.127677 1.799060 -0.714721 212 1 0 4.112087 1.799060 4.207634 213 6 0 6.667405 1.799060 0.313133 214 6 0 9.125892 1.799060 -1.090232 215 6 0 7.888669 1.799060 1.027827 216 6 0 6.708661 1.799060 -1.104438 217 6 0 7.896190 1.799060 -1.808416 218 6 0 9.099994 1.799060 0.291037 219 1 0 5.783469 1.799060 -1.662182 220 1 0 10.043055 1.799060 0.817862 221 6 0 6.658151 1.799060 3.196231 222 6 0 9.107019 1.799060 4.615938 223 6 0 6.689725 1.799060 4.613996 224 6 0 7.884107 1.799060 2.489701 225 6 0 9.090553 1.799060 3.234508 226 6 0 7.872439 1.799060 5.326081 227 1 0 5.761077 1.799060 5.165872 228 1 0 10.037206 1.799060 2.714070 229 8 0 10.248735 1.799060 -1.858075 230 8 0 8.011510 1.799060 -3.164495 231 6 0 6.821661 1.799060 -3.949815 232 1 0 6.218632 2.687872 -3.713404 233 1 0 6.218632 0.910248 -3.713404 234 6 0 7.239999 1.799060 -5.410036 235 1 0 7.838382 0.911773 -5.638716 236 1 0 7.838382 2.686347 -5.638716 237 1 0 6.354969 1.799060 -6.055564 238 6 0 11.518787 1.799060 -1.210950 239 1 0 11.610250 0.910200 -0.569635 240 1 0 11.610250 2.687920 -0.569635 241 6 0 12.583257 1.799060 -2.294410 242 1 0 13.580984 1.799060 -1.842148 243 1 0 12.487570 2.686317 -2.927817 244 1 0 12.487570 0.911803 -2.927817 245 8 0 7.979184 1.799060 6.682243 246 8 0 10.224842 1.799060 5.391150 247 6 0 6.783657 1.799060 7.460256 248 1 0 6.182421 0.910276 7.219795 249 1 0 6.182421 2.687844 7.219795 250 6 0 11.499715 1.799060 4.753822 251 1 0 11.596396 2.687965 4.113316 252 1 0 11.596396 0.910155 4.113316 253 6 0 12.555536 1.799060 5.845800 254 1 0 13.556884 1.799060 5.401606 255 1 0 12.454613 0.911824 6.478395 256 1 0 12.454613 2.686296 6.478395 257 6 0 7.192218 1.799060 8.923109 258 1 0 7.788922 0.911698 9.155959 259 1 0 6.302555 1.799060 9.562119 260 1 0 7.788922 2.686422 9.155959 261 8 0 -11.481116 1.799060 -3.182243 262 8 0 -13.726774 1.799060 -1.891151 263 8 0 -11.513442 1.799060 6.664495 264 8 0 -13.750667 1.799060 5.358074 265 6 0 -15.020719 1.799060 4.710950 266 1 0 -15.112182 0.910200 4.069635 267 1 0 -15.112182 2.687920 4.069635 268 6 0 -10.323594 1.799060 7.449815 269 1 0 -9.720564 0.910248 7.213404 270 1 0 -9.720564 2.687872 7.213404 271 6 0 -16.085189 1.799060 5.794409 272 1 0 -15.989503 0.911803 6.427817 273 1 0 -17.082916 1.799060 5.342147 274 1 0 -15.989503 2.686317 6.427817 275 6 0 -10.741931 1.799060 8.910035 276 1 0 -9.856901 1.799060 9.555563 277 1 0 -11.340314 0.911773 9.138716 278 1 0 -11.340314 2.686347 9.138716 279 6 0 -15.001647 1.799060 -1.253822 280 1 0 -15.098328 2.687965 -0.613317 281 1 0 -15.098328 0.910155 -0.613317 282 6 0 -16.057468 1.799060 -2.345801 283 1 0 -15.956545 2.686296 -2.978395 284 1 0 -17.058817 1.799060 -1.901607 285 1 0 -15.956545 0.911824 -2.978395 286 6 0 -10.285589 1.799060 -3.960256 287 1 0 -9.684353 0.910276 -3.719796 288 1 0 -9.684353 2.687844 -3.719796 289 6 0 -10.694150 1.799060 -5.423110 290 1 0 -9.804487 1.799060 -6.062119 291 1 0 -11.290854 2.686422 -5.655960 292 1 0 -11.290854 0.911698 -5.655960 293 8 0 -1.868354 1.799060 -4.551507 294 8 0 -1.633578 1.799060 8.051507 295 6 0 -2.820638 1.799060 8.843780 296 1 0 -3.424559 0.910318 8.610877 297 1 0 -3.424559 2.687802 8.610877 298 6 0 -2.395710 1.799060 10.301978 299 1 0 -1.796782 0.911496 10.528669 300 1 0 -3.277748 1.799060 10.951459 301 1 0 -1.796782 2.686624 10.528669 302 6 0 -0.681294 1.799060 -5.343780 303 1 0 -0.077373 2.687802 -5.110877 304 1 0 -0.077373 0.910318 -5.110877 305 6 0 -1.106222 1.799060 -6.801979 306 1 0 -0.224184 1.799060 -7.451459 307 1 0 -1.705150 2.686624 -7.028670 308 1 0 -1.705150 0.911496 -7.028670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 4.0 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755502 -1.798926 -4.140382 2 6 0 0.532366 -1.798926 -4.835913 3 6 0 0.537147 -1.798926 -6.238706 4 6 0 1.748902 -1.798926 -6.941665 5 6 0 2.964302 -1.798926 -6.252764 6 6 0 2.968407 -1.798926 -4.840662 7 6 0 4.198378 -1.798926 -4.120620 8 1 0 -4.111949 -1.798926 -4.457635 9 6 0 -4.152434 -1.798926 -3.375914 10 6 0 -4.160807 -1.798926 -0.617308 11 6 0 -5.394912 -1.798926 -2.713356 12 6 0 -2.929229 -1.798926 -2.708299 13 6 0 -2.933399 -1.798926 -1.277445 14 6 0 -5.399236 -1.798926 -1.287570 15 1 0 -4.127539 -1.798926 0.464721 16 6 0 -6.658013 -1.798926 -3.446231 17 6 0 -9.106880 -1.798926 -4.865939 18 6 0 -6.689587 -1.798926 -4.863997 19 6 0 -7.883968 -1.798926 -2.739702 20 6 0 -9.090414 -1.798926 -3.484508 21 6 0 -7.872300 -1.798926 -5.576081 22 1 0 -5.760939 -1.798926 -5.415872 23 1 0 -10.037068 -1.798926 -2.964070 24 6 0 -7.888531 -1.798926 -1.277828 25 6 0 -7.896051 -1.798926 1.558415 26 6 0 -9.099856 -1.798926 -0.541037 27 6 0 -6.667267 -1.798926 -0.563133 28 6 0 -6.708523 -1.798926 0.854438 29 6 0 -9.125754 -1.798926 0.840231 30 1 0 -10.042917 -1.798926 -1.067863 31 1 0 -5.783331 -1.798926 1.412182 32 6 0 -1.716034 -1.798926 -3.449183 33 6 0 -0.693255 -1.798926 -4.107840 34 6 0 -1.723053 -1.798926 -0.532043 35 6 0 -0.696170 -1.798926 0.120620 36 6 0 0.533802 -1.798926 0.840662 37 6 0 2.965062 -1.798926 2.238706 38 6 0 0.537906 -1.798926 2.252764 39 6 0 1.746707 -1.798926 0.140381 40 6 0 2.969842 -1.798926 0.835913 41 6 0 1.753307 -1.798926 2.941665 42 1 0 -0.409122 -1.798926 2.777153 43 1 0 1.743263 -1.798926 -0.941790 44 1 0 3.894774 -1.798926 2.796620 45 1 0 1.758946 -1.798926 -3.058210 46 1 0 -0.392565 -1.798926 -6.796620 47 1 0 3.911331 -1.798926 -6.777154 48 6 0 5.225262 -1.798926 -3.467957 49 6 0 4.195463 -1.798926 0.107839 50 6 0 5.218243 -1.798926 -0.550817 51 6 0 6.435608 -1.798926 -2.722555 52 6 0 8.897121 -1.798926 -1.286644 53 6 0 6.431438 -1.798926 -1.291701 54 6 0 7.663015 -1.798926 -3.382692 55 6 0 8.901445 -1.798926 -2.712430 56 6 0 7.654642 -1.798926 -0.624086 57 1 0 7.629747 -1.798926 -4.464721 58 1 0 7.614157 -1.798926 0.457634 59 6 0 10.169476 -1.798926 -3.436867 60 6 0 12.627962 -1.798926 -4.840232 61 6 0 11.390739 -1.798926 -2.722173 62 6 0 10.210731 -1.798926 -4.854438 63 6 0 11.398260 -1.798926 -5.558416 64 6 0 12.602064 -1.798926 -3.458964 65 1 0 9.285540 -1.798926 -5.412182 66 1 0 13.545125 -1.798926 -2.932138 67 6 0 10.160221 -1.798926 -0.553769 68 6 0 12.609089 -1.798926 0.865938 69 6 0 10.191795 -1.798926 0.863996 70 6 0 11.386177 -1.798926 -1.260299 71 6 0 12.592623 -1.798926 -0.515492 72 6 0 11.374509 -1.798926 1.576081 73 1 0 9.263148 -1.798926 1.415872 74 1 0 13.539277 -1.798926 -1.035930 75 8 0 13.750805 -1.798926 -5.608075 76 8 0 11.513580 -1.798926 -6.914495 77 6 0 10.323732 -1.798926 -7.699815 78 1 0 9.720702 -0.910114 -7.463404 79 1 0 9.720702 -2.687738 -7.463404 80 6 0 10.742070 -1.798926 -9.160036 81 1 0 11.340452 -2.686213 -9.388716 82 1 0 11.340452 -0.911639 -9.388716 83 1 0 9.857039 -1.798926 -9.805564 84 6 0 15.020857 -1.798926 -4.960950 85 1 0 15.112320 -2.687786 -4.319635 86 1 0 15.112320 -0.910066 -4.319635 87 6 0 16.085327 -1.798926 -6.044410 88 1 0 17.083054 -1.798926 -5.592148 89 1 0 15.989641 -0.911669 -6.677817 90 1 0 15.989641 -2.686183 -6.677817 91 8 0 11.481254 -1.798926 2.932243 92 8 0 13.726912 -1.798926 1.641150 93 6 0 10.285727 -1.798926 3.710256 94 1 0 9.684491 -2.687710 3.469795 95 1 0 9.684491 -0.910142 3.469795 96 6 0 15.001786 -1.798926 1.003822 97 1 0 15.098467 -0.910021 0.363316 98 1 0 15.098467 -2.687831 0.363316 99 6 0 16.057607 -1.798926 2.095800 100 1 0 17.058955 -1.798926 1.651606 101 1 0 15.956684 -2.686162 2.728395 102 1 0 15.956684 -0.911690 2.728395 103 6 0 10.694288 -1.798926 5.173109 104 1 0 11.290992 -2.686288 5.405959 105 1 0 9.804625 -1.798926 5.812119 106 1 0 11.290992 -0.911564 5.405959 107 8 0 -7.979046 -1.798926 -6.932243 108 8 0 -10.224704 -1.798926 -5.641151 109 8 0 -8.011371 -1.798926 2.914495 110 8 0 -10.248596 -1.798926 1.608074 111 6 0 -11.518648 -1.798926 0.960950 112 1 0 -11.610111 -2.687786 0.319635 113 1 0 -11.610111 -0.910066 0.319635 114 6 0 -6.821523 -1.798926 3.699815 115 1 0 -6.218493 -2.687738 3.463404 116 1 0 -6.218493 -0.910114 3.463404 117 6 0 -12.583118 -1.798926 2.044409 118 1 0 -12.487432 -2.686183 2.677817 119 1 0 -13.580845 -1.798926 1.592147 120 1 0 -12.487432 -0.911669 2.677817 121 6 0 -7.239861 -1.798926 5.160035 122 1 0 -6.354831 -1.798926 5.805563 123 1 0 -7.838244 -2.686213 5.388716 124 1 0 -7.838244 -0.911639 5.388716 125 6 0 -11.499577 -1.798926 -5.003822 126 1 0 -11.596258 -0.910021 -4.363317 127 1 0 -11.596258 -2.687831 -4.363317 128 6 0 -12.555398 -1.798926 -6.095801 129 1 0 -12.454475 -0.911690 -6.728395 130 1 0 -13.556746 -1.798926 -5.651607 131 1 0 -12.454475 -2.686162 -6.728395 132 6 0 -6.783519 -1.798926 -7.710256 133 1 0 -6.182283 -2.687710 -7.469796 134 1 0 -6.182283 -0.910142 -7.469796 135 6 0 -7.192080 -1.798926 -9.173110 136 1 0 -6.302417 -1.798926 -9.812119 137 1 0 -7.788783 -0.911564 -9.405960 138 1 0 -7.788783 -2.686288 -9.405960 139 8 0 1.633716 -1.798926 -8.301507 140 8 0 1.868492 -1.798926 4.301507 141 6 0 0.681432 -1.798926 5.093780 142 1 0 0.077511 -2.687668 4.860877 143 1 0 0.077511 -0.910184 4.860877 144 6 0 1.106360 -1.798926 6.551978 145 1 0 1.705288 -2.686490 6.778669 146 1 0 0.224322 -1.798926 7.201459 147 1 0 1.705288 -0.911362 6.778669 148 6 0 2.820777 -1.798926 -9.093780 149 1 0 3.424698 -0.910184 -8.860877 150 1 0 3.424698 -2.687668 -8.860877 151 6 0 2.395848 -1.798926 -10.551979 152 1 0 3.277886 -1.798926 -11.201459 153 1 0 1.796920 -0.911362 -10.778670 154 1 0 1.796920 -2.686490 -10.778670 155 6 0 -1.746707 1.798926 -0.140381 156 6 0 -2.969842 1.798926 -0.835913 157 6 0 -2.965062 1.798926 -2.238706 158 6 0 -1.753307 1.798926 -2.941665 159 6 0 -0.537906 1.798926 -2.252764 160 6 0 -0.533802 1.798926 -0.840662 161 6 0 0.696170 1.798926 -0.120620 162 1 0 -7.614157 1.798926 -0.457634 163 6 0 -7.654642 1.798926 0.624086 164 6 0 -7.663015 1.798926 3.382692 165 6 0 -8.897121 1.798926 1.286644 166 6 0 -6.431438 1.798926 1.291701 167 6 0 -6.435608 1.798926 2.722555 168 6 0 -8.901445 1.798926 2.712430 169 1 0 -7.629747 1.798926 4.464721 170 6 0 -10.160221 1.798926 0.553769 171 6 0 -12.609089 1.798926 -0.865938 172 6 0 -10.191795 1.798926 -0.863996 173 6 0 -11.386177 1.798926 1.260299 174 6 0 -12.592623 1.798926 0.515492 175 6 0 -11.374509 1.798926 -1.576081 176 1 0 -9.263148 1.798926 -1.415872 177 1 0 -13.539277 1.798926 1.035930 178 6 0 -11.390739 1.798926 2.722173 179 6 0 -11.398260 1.798926 5.558416 180 6 0 -12.602064 1.798926 3.458964 181 6 0 -10.169476 1.798926 3.436867 182 6 0 -10.210731 1.798926 4.854438 183 6 0 -12.627962 1.798926 4.840232 184 1 0 -13.545125 1.798926 2.932138 185 1 0 -9.285540 1.798926 5.412182 186 6 0 -5.218243 1.798926 0.550817 187 6 0 -4.195463 1.798926 -0.107839 188 6 0 -5.225262 1.798926 3.467957 189 6 0 -4.198378 1.798926 4.120620 190 6 0 -2.968407 1.798926 4.840662 191 6 0 -0.537147 1.798926 6.238706 192 6 0 -2.964302 1.798926 6.252764 193 6 0 -1.755502 1.798926 4.140382 194 6 0 -0.532366 1.798926 4.835913 195 6 0 -1.748902 1.798926 6.941665 196 1 0 -3.911331 1.798926 6.777154 197 1 0 -1.758946 1.798926 3.058210 198 1 0 0.392565 1.798926 6.796620 199 1 0 -1.743263 1.798926 0.941790 200 1 0 -3.894774 1.798926 -2.796620 201 1 0 0.409122 1.798926 -2.777153 202 6 0 1.723053 1.798926 0.532043 203 6 0 0.693255 1.798926 4.107840 204 6 0 1.716034 1.798926 3.449183 205 6 0 2.933399 1.798926 1.277445 206 6 0 5.394912 1.798926 2.713356 207 6 0 2.929229 1.798926 2.708299 208 6 0 4.160807 1.798926 0.617308 209 6 0 5.399236 1.798926 1.287570 210 6 0 4.152434 1.798926 3.375914 211 1 0 4.127539 1.798926 -0.464721 212 1 0 4.111949 1.798926 4.457635 213 6 0 6.667267 1.798926 0.563133 214 6 0 9.125754 1.798926 -0.840231 215 6 0 7.888531 1.798926 1.277828 216 6 0 6.708523 1.798926 -0.854438 217 6 0 7.896051 1.798926 -1.558415 218 6 0 9.099856 1.798926 0.541037 219 1 0 5.783331 1.798926 -1.412182 220 1 0 10.042917 1.798926 1.067863 221 6 0 6.658013 1.798926 3.446231 222 6 0 9.106880 1.798926 4.865939 223 6 0 6.689587 1.798926 4.863997 224 6 0 7.883968 1.798926 2.739702 225 6 0 9.090414 1.798926 3.484508 226 6 0 7.872300 1.798926 5.576081 227 1 0 5.760939 1.798926 5.415872 228 1 0 10.037068 1.798926 2.964070 229 8 0 10.248596 1.798926 -1.608074 230 8 0 8.011371 1.798926 -2.914495 231 6 0 6.821523 1.798926 -3.699815 232 1 0 6.218493 2.687738 -3.463404 233 1 0 6.218493 0.910114 -3.463404 234 6 0 7.239861 1.798926 -5.160035 235 1 0 7.838244 0.911639 -5.388716 236 1 0 7.838244 2.686213 -5.388716 237 1 0 6.354831 1.798926 -5.805563 238 6 0 11.518648 1.798926 -0.960950 239 1 0 11.610111 0.910066 -0.319635 240 1 0 11.610111 2.687786 -0.319635 241 6 0 12.583118 1.798926 -2.044409 242 1 0 13.580845 1.798926 -1.592147 243 1 0 12.487432 2.686183 -2.677817 244 1 0 12.487432 0.911669 -2.677817 245 8 0 7.979046 1.798926 6.932243 246 8 0 10.224704 1.798926 5.641151 247 6 0 6.783519 1.798926 7.710256 248 1 0 6.182283 0.910142 7.469796 249 1 0 6.182283 2.687710 7.469796 250 6 0 11.499577 1.798926 5.003822 251 1 0 11.596258 2.687831 4.363317 252 1 0 11.596258 0.910021 4.363317 253 6 0 12.555398 1.798926 6.095801 254 1 0 13.556746 1.798926 5.651607 255 1 0 12.454475 0.911690 6.728395 256 1 0 12.454475 2.686162 6.728395 257 6 0 7.192080 1.798926 9.173110 258 1 0 7.788783 0.911564 9.405960 259 1 0 6.302417 1.798926 9.812119 260 1 0 7.788783 2.686288 9.405960 261 8 0 -11.481254 1.798926 -2.932243 262 8 0 -13.726912 1.798926 -1.641150 263 8 0 -11.513580 1.798926 6.914495 264 8 0 -13.750805 1.798926 5.608075 265 6 0 -15.020857 1.798926 4.960950 266 1 0 -15.112320 0.910066 4.319635 267 1 0 -15.112320 2.687786 4.319635 268 6 0 -10.323732 1.798926 7.699815 269 1 0 -9.720702 0.910114 7.463404 270 1 0 -9.720702 2.687738 7.463404 271 6 0 -16.085327 1.798926 6.044410 272 1 0 -15.989641 0.911669 6.677817 273 1 0 -17.083054 1.798926 5.592148 274 1 0 -15.989641 2.686183 6.677817 275 6 0 -10.742070 1.798926 9.160036 276 1 0 -9.857039 1.798926 9.805564 277 1 0 -11.340452 0.911639 9.388716 278 1 0 -11.340452 2.686213 9.388716 279 6 0 -15.001786 1.798926 -1.003822 280 1 0 -15.098467 2.687831 -0.363316 281 1 0 -15.098467 0.910021 -0.363316 282 6 0 -16.057607 1.798926 -2.095800 283 1 0 -15.956684 2.686162 -2.728395 284 1 0 -17.058955 1.798926 -1.651606 285 1 0 -15.956684 0.911690 -2.728395 286 6 0 -10.285727 1.798926 -3.710256 287 1 0 -9.684491 0.910142 -3.469795 288 1 0 -9.684491 2.687710 -3.469795 289 6 0 -10.694288 1.798926 -5.173109 290 1 0 -9.804625 1.798926 -5.812119 291 1 0 -11.290992 2.686288 -5.405959 292 1 0 -11.290992 0.911564 -5.405959 293 8 0 -1.868492 1.798926 -4.301507 294 8 0 -1.633716 1.798926 8.301507 295 6 0 -2.820777 1.798926 9.093780 296 1 0 -3.424698 0.910184 8.860877 297 1 0 -3.424698 2.687668 8.860877 298 6 0 -2.395848 1.798926 10.551979 299 1 0 -1.796920 0.911362 10.778670 300 1 0 -3.277886 1.798926 11.201459 301 1 0 -1.796920 2.686490 10.778670 302 6 0 -0.681432 1.798926 -5.093780 303 1 0 -0.077511 2.687668 -4.860877 304 1 0 -0.077511 0.910184 -4.860877 305 6 0 -1.106360 1.798926 -6.551978 306 1 0 -0.224322 1.798926 -7.201459 307 1 0 -1.705288 2.686490 -6.778669 308 1 0 -1.705288 0.911362 -6.778669 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 4.5 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755640 -1.798791 -4.390381 2 6 0 0.532504 -1.798791 -5.085913 3 6 0 0.537285 -1.798791 -6.488706 4 6 0 1.749040 -1.798791 -7.191665 5 6 0 2.964440 -1.798791 -6.502764 6 6 0 2.968544 -1.798791 -5.090662 7 6 0 4.198516 -1.798791 -4.370620 8 1 0 -4.111811 -1.798791 -4.707634 9 6 0 -4.152296 -1.798791 -3.625914 10 6 0 -4.160669 -1.798791 -0.867308 11 6 0 -5.394774 -1.798791 -2.963356 12 6 0 -2.929092 -1.798791 -2.958299 13 6 0 -2.933262 -1.798791 -1.527445 14 6 0 -5.399099 -1.798791 -1.537570 15 1 0 -4.127401 -1.798791 0.214721 16 6 0 -6.657875 -1.798791 -3.696231 17 6 0 -9.106742 -1.798791 -5.115938 18 6 0 -6.689449 -1.798791 -5.113997 19 6 0 -7.883831 -1.798791 -2.989701 20 6 0 -9.090276 -1.798791 -3.734508 21 6 0 -7.872163 -1.798791 -5.826081 22 1 0 -5.760801 -1.798791 -5.665872 23 1 0 -10.036930 -1.798791 -3.214070 24 6 0 -7.888393 -1.798791 -1.527827 25 6 0 -7.895914 -1.798791 1.308416 26 6 0 -9.099718 -1.798791 -0.791037 27 6 0 -6.667129 -1.798791 -0.813133 28 6 0 -6.708385 -1.798791 0.604438 29 6 0 -9.125616 -1.798791 0.590232 30 1 0 -10.042779 -1.798791 -1.317863 31 1 0 -5.783193 -1.798791 1.162182 32 6 0 -1.715896 -1.798791 -3.699183 33 6 0 -0.693117 -1.798791 -4.357839 34 6 0 -1.722915 -1.798791 -0.782043 35 6 0 -0.696032 -1.798791 -0.129380 36 6 0 0.533940 -1.798791 0.590662 37 6 0 2.965200 -1.798791 1.988706 38 6 0 0.538044 -1.798791 2.002764 39 6 0 1.746844 -1.798791 -0.109619 40 6 0 2.969980 -1.798791 0.585913 41 6 0 1.753445 -1.798791 2.691665 42 1 0 -0.408985 -1.798791 2.527153 43 1 0 1.743401 -1.798791 -1.191790 44 1 0 3.894911 -1.798791 2.546620 45 1 0 1.759084 -1.798791 -3.308210 46 1 0 -0.392427 -1.798791 -7.046620 47 1 0 3.911469 -1.798791 -7.027153 48 6 0 5.225400 -1.798791 -3.717957 49 6 0 4.195601 -1.798791 -0.142160 50 6 0 5.218380 -1.798791 -0.800817 51 6 0 6.435746 -1.798791 -2.972555 52 6 0 8.897259 -1.798791 -1.536644 53 6 0 6.431576 -1.798791 -1.541701 54 6 0 7.663153 -1.798791 -3.632692 55 6 0 8.901583 -1.798791 -2.962430 56 6 0 7.654780 -1.798791 -0.874086 57 1 0 7.629885 -1.798791 -4.714721 58 1 0 7.614295 -1.798791 0.207635 59 6 0 10.169614 -1.798791 -3.686867 60 6 0 12.628100 -1.798791 -5.090231 61 6 0 11.390877 -1.798791 -2.972172 62 6 0 10.210869 -1.798791 -5.104438 63 6 0 11.398398 -1.798791 -5.808416 64 6 0 12.602202 -1.798791 -3.708963 65 1 0 9.285677 -1.798791 -5.662182 66 1 0 13.545263 -1.798791 -3.182137 67 6 0 10.160359 -1.798791 -0.803769 68 6 0 12.609227 -1.798791 0.615939 69 6 0 10.191933 -1.798791 0.613997 70 6 0 11.386315 -1.798791 -1.510298 71 6 0 12.592761 -1.798791 -0.765492 72 6 0 11.374647 -1.798791 1.326081 73 1 0 9.263286 -1.798791 1.165872 74 1 0 13.539414 -1.798791 -1.285930 75 8 0 13.750943 -1.798791 -5.858074 76 8 0 11.513718 -1.798791 -7.164495 77 6 0 10.323870 -1.798791 -7.949815 78 1 0 9.720840 -0.909979 -7.713404 79 1 0 9.720840 -2.687603 -7.713404 80 6 0 10.742208 -1.798791 -9.410035 81 1 0 11.340590 -2.686078 -9.638716 82 1 0 11.340590 -0.911504 -9.638716 83 1 0 9.857177 -1.798791 -10.055564 84 6 0 15.020995 -1.798791 -5.210950 85 1 0 15.112458 -2.687651 -4.569635 86 1 0 15.112458 -0.909931 -4.569635 87 6 0 16.085465 -1.798791 -6.294409 88 1 0 17.083192 -1.798791 -5.842147 89 1 0 15.989779 -0.911534 -6.927817 90 1 0 15.989779 -2.686048 -6.927817 91 8 0 11.481392 -1.798791 2.682243 92 8 0 13.727050 -1.798791 1.391151 93 6 0 10.285865 -1.798791 3.460256 94 1 0 9.684629 -2.687575 3.219795 95 1 0 9.684629 -0.910007 3.219795 96 6 0 15.001923 -1.798791 0.753822 97 1 0 15.098604 -0.909886 0.113317 98 1 0 15.098604 -2.687696 0.113317 99 6 0 16.057745 -1.798791 1.845801 100 1 0 17.059093 -1.798791 1.401607 101 1 0 15.956822 -2.686027 2.478395 102 1 0 15.956822 -0.911555 2.478395 103 6 0 10.694426 -1.798791 4.923110 104 1 0 11.291130 -2.686153 5.155960 105 1 0 9.804763 -1.798791 5.562119 106 1 0 11.291130 -0.911429 5.155960 107 8 0 -7.978908 -1.798791 -7.182243 108 8 0 -10.224566 -1.798791 -5.891150 109 8 0 -8.011234 -1.798791 2.664495 110 8 0 -10.248458 -1.798791 1.358075 111 6 0 -11.518511 -1.798791 0.710950 112 1 0 -11.609973 -2.687651 0.069635 113 1 0 -11.609973 -0.909931 0.069635 114 6 0 -6.821385 -1.798791 3.449815 115 1 0 -6.218355 -2.687603 3.213404 116 1 0 -6.218355 -0.909979 3.213404 117 6 0 -12.582980 -1.798791 1.794410 118 1 0 -12.487294 -2.686048 2.427817 119 1 0 -13.580708 -1.798791 1.342147 120 1 0 -12.487294 -0.911534 2.427817 121 6 0 -7.239723 -1.798791 4.910036 122 1 0 -6.354693 -1.798791 5.555564 123 1 0 -7.838106 -2.686078 5.138716 124 1 0 -7.838106 -0.911504 5.138716 125 6 0 -11.499439 -1.798791 -5.253822 126 1 0 -11.596120 -0.909886 -4.613316 127 1 0 -11.596120 -2.687696 -4.613316 128 6 0 -12.555260 -1.798791 -6.345800 129 1 0 -12.454337 -0.911555 -6.978395 130 1 0 -13.556608 -1.798791 -5.901607 131 1 0 -12.454337 -2.686027 -6.978395 132 6 0 -6.783381 -1.798791 -7.960256 133 1 0 -6.182145 -2.687575 -7.719795 134 1 0 -6.182145 -0.910007 -7.719795 135 6 0 -7.191942 -1.798791 -9.423110 136 1 0 -6.302279 -1.798791 -10.062119 137 1 0 -7.788646 -0.911429 -9.655960 138 1 0 -7.788646 -2.686153 -9.655960 139 8 0 1.633854 -1.798791 -8.551507 140 8 0 1.868630 -1.798791 4.051507 141 6 0 0.681570 -1.798791 4.843780 142 1 0 0.077649 -2.687533 4.610877 143 1 0 0.077649 -0.910049 4.610877 144 6 0 1.106498 -1.798791 6.301979 145 1 0 1.705426 -2.686355 6.528670 146 1 0 0.224460 -1.798791 6.951459 147 1 0 1.705426 -0.911227 6.528670 148 6 0 2.820914 -1.798791 -9.343780 149 1 0 3.424835 -0.910049 -9.110877 150 1 0 3.424835 -2.687533 -9.110877 151 6 0 2.395986 -1.798791 -10.801979 152 1 0 3.278024 -1.798791 -11.451459 153 1 0 1.797058 -0.911227 -11.028670 154 1 0 1.797058 -2.686355 -11.028670 155 6 0 -1.746844 1.798791 0.109619 156 6 0 -2.969980 1.798791 -0.585913 157 6 0 -2.965200 1.798791 -1.988706 158 6 0 -1.753445 1.798791 -2.691665 159 6 0 -0.538044 1.798791 -2.002764 160 6 0 -0.533940 1.798791 -0.590662 161 6 0 0.696032 1.798791 0.129380 162 1 0 -7.614295 1.798791 -0.207635 163 6 0 -7.654780 1.798791 0.874086 164 6 0 -7.663153 1.798791 3.632692 165 6 0 -8.897259 1.798791 1.536644 166 6 0 -6.431576 1.798791 1.541701 167 6 0 -6.435746 1.798791 2.972555 168 6 0 -8.901583 1.798791 2.962430 169 1 0 -7.629885 1.798791 4.714721 170 6 0 -10.160359 1.798791 0.803769 171 6 0 -12.609227 1.798791 -0.615939 172 6 0 -10.191933 1.798791 -0.613997 173 6 0 -11.386315 1.798791 1.510298 174 6 0 -12.592761 1.798791 0.765492 175 6 0 -11.374647 1.798791 -1.326081 176 1 0 -9.263286 1.798791 -1.165872 177 1 0 -13.539414 1.798791 1.285930 178 6 0 -11.390877 1.798791 2.972172 179 6 0 -11.398398 1.798791 5.808416 180 6 0 -12.602202 1.798791 3.708963 181 6 0 -10.169614 1.798791 3.686867 182 6 0 -10.210869 1.798791 5.104438 183 6 0 -12.628100 1.798791 5.090231 184 1 0 -13.545263 1.798791 3.182137 185 1 0 -9.285677 1.798791 5.662182 186 6 0 -5.218380 1.798791 0.800817 187 6 0 -4.195601 1.798791 0.142160 188 6 0 -5.225400 1.798791 3.717957 189 6 0 -4.198516 1.798791 4.370620 190 6 0 -2.968544 1.798791 5.090662 191 6 0 -0.537285 1.798791 6.488706 192 6 0 -2.964440 1.798791 6.502764 193 6 0 -1.755640 1.798791 4.390381 194 6 0 -0.532504 1.798791 5.085913 195 6 0 -1.749040 1.798791 7.191665 196 1 0 -3.911469 1.798791 7.027153 197 1 0 -1.759084 1.798791 3.308210 198 1 0 0.392427 1.798791 7.046620 199 1 0 -1.743401 1.798791 1.191790 200 1 0 -3.894911 1.798791 -2.546620 201 1 0 0.408985 1.798791 -2.527153 202 6 0 1.722915 1.798791 0.782043 203 6 0 0.693117 1.798791 4.357839 204 6 0 1.715896 1.798791 3.699183 205 6 0 2.933262 1.798791 1.527445 206 6 0 5.394774 1.798791 2.963356 207 6 0 2.929092 1.798791 2.958299 208 6 0 4.160669 1.798791 0.867308 209 6 0 5.399099 1.798791 1.537570 210 6 0 4.152296 1.798791 3.625914 211 1 0 4.127401 1.798791 -0.214721 212 1 0 4.111811 1.798791 4.707634 213 6 0 6.667129 1.798791 0.813133 214 6 0 9.125616 1.798791 -0.590232 215 6 0 7.888393 1.798791 1.527827 216 6 0 6.708385 1.798791 -0.604438 217 6 0 7.895914 1.798791 -1.308416 218 6 0 9.099718 1.798791 0.791037 219 1 0 5.783193 1.798791 -1.162182 220 1 0 10.042779 1.798791 1.317863 221 6 0 6.657875 1.798791 3.696231 222 6 0 9.106742 1.798791 5.115938 223 6 0 6.689449 1.798791 5.113997 224 6 0 7.883831 1.798791 2.989701 225 6 0 9.090276 1.798791 3.734508 226 6 0 7.872163 1.798791 5.826081 227 1 0 5.760801 1.798791 5.665872 228 1 0 10.036930 1.798791 3.214070 229 8 0 10.248458 1.798791 -1.358075 230 8 0 8.011234 1.798791 -2.664495 231 6 0 6.821385 1.798791 -3.449815 232 1 0 6.218355 2.687603 -3.213404 233 1 0 6.218355 0.909979 -3.213404 234 6 0 7.239723 1.798791 -4.910036 235 1 0 7.838106 0.911504 -5.138716 236 1 0 7.838106 2.686078 -5.138716 237 1 0 6.354693 1.798791 -5.555564 238 6 0 11.518511 1.798791 -0.710950 239 1 0 11.609973 0.909931 -0.069635 240 1 0 11.609973 2.687651 -0.069635 241 6 0 12.582980 1.798791 -1.794410 242 1 0 13.580708 1.798791 -1.342147 243 1 0 12.487294 2.686048 -2.427817 244 1 0 12.487294 0.911534 -2.427817 245 8 0 7.978908 1.798791 7.182243 246 8 0 10.224566 1.798791 5.891150 247 6 0 6.783381 1.798791 7.960256 248 1 0 6.182145 0.910007 7.719795 249 1 0 6.182145 2.687575 7.719795 250 6 0 11.499439 1.798791 5.253822 251 1 0 11.596120 2.687696 4.613316 252 1 0 11.596120 0.909886 4.613316 253 6 0 12.555260 1.798791 6.345800 254 1 0 13.556608 1.798791 5.901607 255 1 0 12.454337 0.911555 6.978395 256 1 0 12.454337 2.686027 6.978395 257 6 0 7.191942 1.798791 9.423110 258 1 0 7.788646 0.911429 9.655960 259 1 0 6.302279 1.798791 10.062119 260 1 0 7.788646 2.686153 9.655960 261 8 0 -11.481392 1.798791 -2.682243 262 8 0 -13.727050 1.798791 -1.391151 263 8 0 -11.513718 1.798791 7.164495 264 8 0 -13.750943 1.798791 5.858074 265 6 0 -15.020995 1.798791 5.210950 266 1 0 -15.112458 0.909931 4.569635 267 1 0 -15.112458 2.687651 4.569635 268 6 0 -10.323870 1.798791 7.949815 269 1 0 -9.720840 0.909979 7.713404 270 1 0 -9.720840 2.687603 7.713404 271 6 0 -16.085465 1.798791 6.294409 272 1 0 -15.989779 0.911534 6.927817 273 1 0 -17.083192 1.798791 5.842147 274 1 0 -15.989779 2.686048 6.927817 275 6 0 -10.742208 1.798791 9.410035 276 1 0 -9.857177 1.798791 10.055564 277 1 0 -11.340590 0.911504 9.638716 278 1 0 -11.340590 2.686078 9.638716 279 6 0 -15.001923 1.798791 -0.753822 280 1 0 -15.098604 2.687696 -0.113317 281 1 0 -15.098604 0.909886 -0.113317 282 6 0 -16.057745 1.798791 -1.845801 283 1 0 -15.956822 2.686027 -2.478395 284 1 0 -17.059093 1.798791 -1.401607 285 1 0 -15.956822 0.911555 -2.478395 286 6 0 -10.285865 1.798791 -3.460256 287 1 0 -9.684629 0.910007 -3.219795 288 1 0 -9.684629 2.687575 -3.219795 289 6 0 -10.694426 1.798791 -4.923110 290 1 0 -9.804763 1.798791 -5.562119 291 1 0 -11.291130 2.686153 -5.155960 292 1 0 -11.291130 0.911429 -5.155960 293 8 0 -1.868630 1.798791 -4.051507 294 8 0 -1.633854 1.798791 8.551507 295 6 0 -2.820914 1.798791 9.343780 296 1 0 -3.424835 0.910049 9.110877 297 1 0 -3.424835 2.687533 9.110877 298 6 0 -2.395986 1.798791 10.801979 299 1 0 -1.797058 0.911227 11.028670 300 1 0 -3.278024 1.798791 11.451459 301 1 0 -1.797058 2.686355 11.028670 302 6 0 -0.681570 1.798791 -4.843780 303 1 0 -0.077649 2.687533 -4.610877 304 1 0 -0.077649 0.910049 -4.610877 305 6 0 -1.106498 1.798791 -6.301979 306 1 0 -0.224460 1.798791 -6.951459 307 1 0 -1.705426 2.686355 -6.528670 308 1 0 -1.705426 0.911227 -6.528670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 5.0 theta 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755778 -1.798657 -4.640381 2 6 0 0.532642 -1.798657 -5.335913 3 6 0 0.537423 -1.798657 -6.738706 4 6 0 1.749178 -1.798657 -7.441665 5 6 0 2.964578 -1.798657 -6.752764 6 6 0 2.968682 -1.798657 -5.340662 7 6 0 4.198654 -1.798657 -4.620620 8 1 0 -4.111673 -1.798657 -4.957634 9 6 0 -4.152158 -1.798657 -3.875914 10 6 0 -4.160531 -1.798657 -1.117308 11 6 0 -5.394636 -1.798657 -3.213356 12 6 0 -2.928954 -1.798657 -3.208299 13 6 0 -2.933124 -1.798657 -1.777445 14 6 0 -5.398961 -1.798657 -1.787570 15 1 0 -4.127263 -1.798657 -0.035278 16 6 0 -6.657737 -1.798657 -3.946230 17 6 0 -9.106605 -1.798657 -5.365938 18 6 0 -6.689311 -1.798657 -5.363996 19 6 0 -7.883693 -1.798657 -3.239701 20 6 0 -9.090139 -1.798657 -3.984508 21 6 0 -7.872025 -1.798657 -6.076080 22 1 0 -5.760663 -1.798657 -5.915872 23 1 0 -10.036792 -1.798657 -3.464070 24 6 0 -7.888255 -1.798657 -1.777827 25 6 0 -7.895776 -1.798657 1.058416 26 6 0 -9.099580 -1.798657 -1.041036 27 6 0 -6.666991 -1.798657 -1.063133 28 6 0 -6.708247 -1.798657 0.354438 29 6 0 -9.125478 -1.798657 0.340232 30 1 0 -10.042641 -1.798657 -1.567862 31 1 0 -5.783055 -1.798657 0.912182 32 6 0 -1.715758 -1.798657 -3.949183 33 6 0 -0.692979 -1.798657 -4.607839 34 6 0 -1.722777 -1.798657 -1.032043 35 6 0 -0.695894 -1.798657 -0.379380 36 6 0 0.534078 -1.798657 0.340662 37 6 0 2.965337 -1.798657 1.738706 38 6 0 0.538182 -1.798657 1.752764 39 6 0 1.746982 -1.798657 -0.359618 40 6 0 2.970118 -1.798657 0.335913 41 6 0 1.753582 -1.798657 2.441665 42 1 0 -0.408847 -1.798657 2.277154 43 1 0 1.743539 -1.798657 -1.441790 44 1 0 3.895049 -1.798657 2.296620 45 1 0 1.759221 -1.798657 -3.558210 46 1 0 -0.392289 -1.798657 -7.296620 47 1 0 3.911607 -1.798657 -7.277153 48 6 0 5.225537 -1.798657 -3.967957 49 6 0 4.195739 -1.798657 -0.392160 50 6 0 5.218518 -1.798657 -1.050817 51 6 0 6.435884 -1.798657 -3.222555 52 6 0 8.897396 -1.798657 -1.786644 53 6 0 6.431714 -1.798657 -1.791701 54 6 0 7.663291 -1.798657 -3.882692 55 6 0 8.901721 -1.798657 -3.212430 56 6 0 7.654918 -1.798657 -1.124086 57 1 0 7.630023 -1.798657 -4.964721 58 1 0 7.614433 -1.798657 -0.042365 59 6 0 10.169751 -1.798657 -3.936867 60 6 0 12.628238 -1.798657 -5.340231 61 6 0 11.391015 -1.798657 -3.222172 62 6 0 10.211007 -1.798657 -5.354438 63 6 0 11.398536 -1.798657 -6.058415 64 6 0 12.602340 -1.798657 -3.958963 65 1 0 9.285815 -1.798657 -5.912182 66 1 0 13.545401 -1.798657 -3.432137 67 6 0 10.160497 -1.798657 -1.053769 68 6 0 12.609365 -1.798657 0.365939 69 6 0 10.192071 -1.798657 0.363997 70 6 0 11.386453 -1.798657 -1.760298 71 6 0 12.592899 -1.798657 -1.015492 72 6 0 11.374785 -1.798657 1.076081 73 1 0 9.263424 -1.798657 0.915872 74 1 0 13.539552 -1.798657 -1.535930 75 8 0 13.751081 -1.798657 -6.108074 76 8 0 11.513856 -1.798657 -7.414495 77 6 0 10.324008 -1.798657 -8.199815 78 1 0 9.720978 -0.909845 -7.963404 79 1 0 9.720978 -2.687469 -7.963404 80 6 0 10.742345 -1.798657 -9.660035 81 1 0 11.340728 -2.685944 -9.888716 82 1 0 11.340728 -0.911370 -9.888716 83 1 0 9.857315 -1.798657 -10.305563 84 6 0 15.021133 -1.798657 -5.460950 85 1 0 15.112596 -2.687517 -4.819635 86 1 0 15.112596 -0.909797 -4.819635 87 6 0 16.085603 -1.798657 -6.544409 88 1 0 17.083330 -1.798657 -6.092147 89 1 0 15.989917 -0.911400 -7.177817 90 1 0 15.989917 -2.685914 -7.177817 91 8 0 11.481530 -1.798657 2.432243 92 8 0 13.727188 -1.798657 1.141151 93 6 0 10.286003 -1.798657 3.210256 94 1 0 9.684767 -2.687441 2.969796 95 1 0 9.684767 -0.909873 2.969796 96 6 0 15.002061 -1.798657 0.503822 97 1 0 15.098742 -0.909752 -0.136683 98 1 0 15.098742 -2.687562 -0.136683 99 6 0 16.057882 -1.798657 1.595801 100 1 0 17.059231 -1.798657 1.151607 101 1 0 15.956959 -2.685893 2.228395 102 1 0 15.956959 -0.911421 2.228395 103 6 0 10.694564 -1.798657 4.673110 104 1 0 11.291268 -2.686019 4.905960 105 1 0 9.804901 -1.798657 5.312119 106 1 0 11.291268 -0.911295 4.905960 107 8 0 -7.978770 -1.798657 -7.432243 108 8 0 -10.224428 -1.798657 -6.141150 109 8 0 -8.011096 -1.798657 2.414495 110 8 0 -10.248321 -1.798657 1.108075 111 6 0 -11.518373 -1.798657 0.460950 112 1 0 -11.609836 -2.687517 -0.180365 113 1 0 -11.609836 -0.909797 -0.180365 114 6 0 -6.821247 -1.798657 3.199815 115 1 0 -6.218218 -2.687469 2.963404 116 1 0 -6.218218 -0.909845 2.963404 117 6 0 -12.582843 -1.798657 1.544410 118 1 0 -12.487157 -2.685914 2.177817 119 1 0 -13.580570 -1.798657 1.092148 120 1 0 -12.487157 -0.911400 2.177817 121 6 0 -7.239585 -1.798657 4.660036 122 1 0 -6.354555 -1.798657 5.305564 123 1 0 -7.837968 -2.685944 4.888716 124 1 0 -7.837968 -0.911370 4.888716 125 6 0 -11.499301 -1.798657 -5.503822 126 1 0 -11.595982 -0.909752 -4.863316 127 1 0 -11.595982 -2.687562 -4.863316 128 6 0 -12.555122 -1.798657 -6.595800 129 1 0 -12.454199 -0.911421 -7.228394 130 1 0 -13.556471 -1.798657 -6.151606 131 1 0 -12.454199 -2.685893 -7.228394 132 6 0 -6.783243 -1.798657 -8.210256 133 1 0 -6.182007 -2.687441 -7.969795 134 1 0 -6.182007 -0.909873 -7.969795 135 6 0 -7.191804 -1.798657 -9.673109 136 1 0 -6.302141 -1.798657 -10.312119 137 1 0 -7.788508 -0.911295 -9.905959 138 1 0 -7.788508 -2.686019 -9.905959 139 8 0 1.633992 -1.798657 -8.801507 140 8 0 1.868768 -1.798657 3.801507 141 6 0 0.681708 -1.798657 4.593780 142 1 0 0.077787 -2.687399 4.360877 143 1 0 0.077787 -0.909915 4.360877 144 6 0 1.106636 -1.798657 6.051979 145 1 0 1.705564 -2.686221 6.278670 146 1 0 0.224598 -1.798657 6.701459 147 1 0 1.705564 -0.911093 6.278670 148 6 0 2.821052 -1.798657 -9.593780 149 1 0 3.424973 -0.909915 -9.360877 150 1 0 3.424973 -2.687399 -9.360877 151 6 0 2.396124 -1.798657 -11.051978 152 1 0 3.278162 -1.798657 -11.701459 153 1 0 1.797196 -0.911093 -11.278669 154 1 0 1.797196 -2.686221 -11.278669 155 6 0 -1.746982 1.798657 0.359618 156 6 0 -2.970118 1.798657 -0.335913 157 6 0 -2.965337 1.798657 -1.738706 158 6 0 -1.753582 1.798657 -2.441665 159 6 0 -0.538182 1.798657 -1.752764 160 6 0 -0.534078 1.798657 -0.340662 161 6 0 0.695894 1.798657 0.379380 162 1 0 -7.614433 1.798657 0.042365 163 6 0 -7.654918 1.798657 1.124086 164 6 0 -7.663291 1.798657 3.882692 165 6 0 -8.897396 1.798657 1.786644 166 6 0 -6.431714 1.798657 1.791701 167 6 0 -6.435884 1.798657 3.222555 168 6 0 -8.901721 1.798657 3.212430 169 1 0 -7.630023 1.798657 4.964721 170 6 0 -10.160497 1.798657 1.053769 171 6 0 -12.609365 1.798657 -0.365939 172 6 0 -10.192071 1.798657 -0.363997 173 6 0 -11.386453 1.798657 1.760298 174 6 0 -12.592899 1.798657 1.015492 175 6 0 -11.374785 1.798657 -1.076081 176 1 0 -9.263424 1.798657 -0.915872 177 1 0 -13.539552 1.798657 1.535930 178 6 0 -11.391015 1.798657 3.222172 179 6 0 -11.398536 1.798657 6.058415 180 6 0 -12.602340 1.798657 3.958963 181 6 0 -10.169751 1.798657 3.936867 182 6 0 -10.211007 1.798657 5.354438 183 6 0 -12.628238 1.798657 5.340231 184 1 0 -13.545401 1.798657 3.432137 185 1 0 -9.285815 1.798657 5.912182 186 6 0 -5.218518 1.798657 1.050817 187 6 0 -4.195739 1.798657 0.392160 188 6 0 -5.225537 1.798657 3.967957 189 6 0 -4.198654 1.798657 4.620620 190 6 0 -2.968682 1.798657 5.340662 191 6 0 -0.537423 1.798657 6.738706 192 6 0 -2.964578 1.798657 6.752764 193 6 0 -1.755778 1.798657 4.640381 194 6 0 -0.532642 1.798657 5.335913 195 6 0 -1.749178 1.798657 7.441665 196 1 0 -3.911607 1.798657 7.277153 197 1 0 -1.759221 1.798657 3.558210 198 1 0 0.392289 1.798657 7.296620 199 1 0 -1.743539 1.798657 1.441790 200 1 0 -3.895049 1.798657 -2.296620 201 1 0 0.408847 1.798657 -2.277154 202 6 0 1.722777 1.798657 1.032043 203 6 0 0.692979 1.798657 4.607839 204 6 0 1.715758 1.798657 3.949183 205 6 0 2.933124 1.798657 1.777445 206 6 0 5.394636 1.798657 3.213356 207 6 0 2.928954 1.798657 3.208299 208 6 0 4.160531 1.798657 1.117308 209 6 0 5.398961 1.798657 1.787570 210 6 0 4.152158 1.798657 3.875914 211 1 0 4.127263 1.798657 0.035278 212 1 0 4.111673 1.798657 4.957634 213 6 0 6.666991 1.798657 1.063133 214 6 0 9.125478 1.798657 -0.340232 215 6 0 7.888255 1.798657 1.777827 216 6 0 6.708247 1.798657 -0.354438 217 6 0 7.895776 1.798657 -1.058416 218 6 0 9.099580 1.798657 1.041036 219 1 0 5.783055 1.798657 -0.912182 220 1 0 10.042641 1.798657 1.567862 221 6 0 6.657737 1.798657 3.946230 222 6 0 9.106605 1.798657 5.365938 223 6 0 6.689311 1.798657 5.363996 224 6 0 7.883693 1.798657 3.239701 225 6 0 9.090139 1.798657 3.984508 226 6 0 7.872025 1.798657 6.076080 227 1 0 5.760663 1.798657 5.915872 228 1 0 10.036792 1.798657 3.464070 229 8 0 10.248321 1.798657 -1.108075 230 8 0 8.011096 1.798657 -2.414495 231 6 0 6.821247 1.798657 -3.199815 232 1 0 6.218218 2.687469 -2.963404 233 1 0 6.218218 0.909845 -2.963404 234 6 0 7.239585 1.798657 -4.660036 235 1 0 7.837968 0.911370 -4.888716 236 1 0 7.837968 2.685944 -4.888716 237 1 0 6.354555 1.798657 -5.305564 238 6 0 11.518373 1.798657 -0.460950 239 1 0 11.609836 0.909797 0.180365 240 1 0 11.609836 2.687517 0.180365 241 6 0 12.582843 1.798657 -1.544410 242 1 0 13.580570 1.798657 -1.092148 243 1 0 12.487157 2.685914 -2.177817 244 1 0 12.487157 0.911400 -2.177817 245 8 0 7.978770 1.798657 7.432243 246 8 0 10.224428 1.798657 6.141150 247 6 0 6.783243 1.798657 8.210256 248 1 0 6.182007 0.909873 7.969795 249 1 0 6.182007 2.687441 7.969795 250 6 0 11.499301 1.798657 5.503822 251 1 0 11.595982 2.687562 4.863316 252 1 0 11.595982 0.909752 4.863316 253 6 0 12.555122 1.798657 6.595800 254 1 0 13.556471 1.798657 6.151606 255 1 0 12.454199 0.911421 7.228394 256 1 0 12.454199 2.685893 7.228394 257 6 0 7.191804 1.798657 9.673109 258 1 0 7.788508 0.911295 9.905959 259 1 0 6.302141 1.798657 10.312119 260 1 0 7.788508 2.686019 9.905959 261 8 0 -11.481530 1.798657 -2.432243 262 8 0 -13.727188 1.798657 -1.141151 263 8 0 -11.513856 1.798657 7.414495 264 8 0 -13.751081 1.798657 6.108074 265 6 0 -15.021133 1.798657 5.460950 266 1 0 -15.112596 0.909797 4.819635 267 1 0 -15.112596 2.687517 4.819635 268 6 0 -10.324008 1.798657 8.199815 269 1 0 -9.720978 0.909845 7.963404 270 1 0 -9.720978 2.687469 7.963404 271 6 0 -16.085603 1.798657 6.544409 272 1 0 -15.989917 0.911400 7.177817 273 1 0 -17.083330 1.798657 6.092147 274 1 0 -15.989917 2.685914 7.177817 275 6 0 -10.742345 1.798657 9.660035 276 1 0 -9.857315 1.798657 10.305563 277 1 0 -11.340728 0.911370 9.888716 278 1 0 -11.340728 2.685944 9.888716 279 6 0 -15.002061 1.798657 -0.503822 280 1 0 -15.098742 2.687562 0.136683 281 1 0 -15.098742 0.909752 0.136683 282 6 0 -16.057882 1.798657 -1.595801 283 1 0 -15.956959 2.685893 -2.228395 284 1 0 -17.059231 1.798657 -1.151607 285 1 0 -15.956959 0.911421 -2.228395 286 6 0 -10.286003 1.798657 -3.210256 287 1 0 -9.684767 0.909873 -2.969796 288 1 0 -9.684767 2.687441 -2.969796 289 6 0 -10.694564 1.798657 -4.673110 290 1 0 -9.804901 1.798657 -5.312119 291 1 0 -11.291268 2.686019 -4.905960 292 1 0 -11.291268 0.911295 -4.905960 293 8 0 -1.868768 1.798657 -3.801507 294 8 0 -1.633992 1.798657 8.801507 295 6 0 -2.821052 1.798657 9.593780 296 1 0 -3.424973 0.909915 9.360877 297 1 0 -3.424973 2.687399 9.360877 298 6 0 -2.396124 1.798657 11.051978 299 1 0 -1.797196 0.911093 11.278669 300 1 0 -3.278162 1.798657 11.701459 301 1 0 -1.797196 2.686221 11.278669 302 6 0 -0.681708 1.798657 -4.593780 303 1 0 -0.077787 2.687399 -4.360877 304 1 0 -0.077787 0.909915 -4.360877 305 6 0 -1.106636 1.798657 -6.051979 306 1 0 -0.224598 1.798657 -6.701459 307 1 0 -1.705564 2.686221 -6.278670 308 1 0 -1.705564 0.911093 -6.278670 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta -15 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461434 -1.576729 -1.826873 2 6 0 -2.564612 -2.450126 -1.826551 3 6 0 -2.348482 -3.833573 -1.911495 4 6 0 -1.045782 -4.341849 -1.995941 5 6 0 0.050756 -3.476177 -1.996395 6 6 0 -0.158003 -2.082187 -1.911196 7 6 0 0.948234 -1.183560 -1.910273 8 1 0 -7.208463 -2.787279 -1.642862 9 6 0 -7.411468 -1.726105 -1.576086 10 6 0 -7.835475 0.994612 -1.409079 11 6 0 -8.738422 -1.262394 -1.493018 12 6 0 -6.304014 -0.880245 -1.578097 13 6 0 -6.523771 0.530984 -1.491478 14 6 0 -8.957567 0.143810 -1.406701 15 1 0 -7.965687 2.067371 -1.344838 16 6 0 -9.875443 -2.178751 -1.493570 17 6 0 -12.080048 -3.954207 -1.494568 18 6 0 -9.692961 -3.582533 -1.578159 19 6 0 -11.192706 -1.669125 -1.408417 20 6 0 -12.271975 -2.588589 -1.411651 21 6 0 -10.753723 -4.466079 -1.580238 22 1 0 -8.692635 -3.985035 -1.643670 23 1 0 -13.285347 -2.219862 -1.347417 24 6 0 -11.417525 -0.227348 -1.319910 25 6 0 -11.852390 2.570107 -1.148241 26 6 0 -12.724898 0.314377 -1.233435 27 6 0 -10.319083 0.664671 -1.319009 28 6 0 -10.573464 2.057120 -1.231909 29 6 0 -12.958640 1.673353 -1.149061 30 1 0 -13.576893 -0.349712 -1.232617 31 1 0 -9.743777 2.748983 -1.230240 32 6 0 -4.994177 -1.425722 -1.664884 33 6 0 -3.884791 -1.919190 -1.740108 34 6 0 -5.440739 1.451632 -1.488343 35 6 0 -4.524924 2.252711 -1.484459 36 6 0 -3.418687 3.151338 -1.483536 37 6 0 -1.228208 4.902724 -1.483237 38 6 0 -3.627446 4.545328 -1.398337 39 6 0 -2.115256 2.645881 -1.567859 40 6 0 -1.012078 3.519277 -1.568180 41 6 0 -2.530908 5.411000 -1.398791 42 1 0 -4.641784 4.917898 -1.333851 43 1 0 -1.955568 1.577543 -1.633141 44 1 0 -0.394082 5.595446 -1.481714 45 1 0 -1.621122 -0.508392 -1.761591 46 1 0 -3.182608 -4.526295 -1.913018 47 1 0 1.065094 -3.848747 -2.060881 48 6 0 1.864049 -0.382481 -1.906389 49 6 0 0.308101 2.988341 -1.654624 50 6 0 1.417487 2.494873 -1.729848 51 6 0 2.947081 0.538167 -1.903253 52 6 0 5.161732 2.331545 -1.901714 53 6 0 2.727324 1.949396 -1.816635 54 6 0 4.258785 0.074539 -1.985653 55 6 0 5.380877 0.925341 -1.988031 56 6 0 3.834778 2.795257 -1.818646 57 1 0 4.388997 -0.998220 -2.049894 58 1 0 3.631772 3.856430 -1.751870 59 6 0 6.742393 0.404480 -2.075723 60 6 0 9.381950 -0.604202 -2.245671 61 6 0 7.840834 1.296499 -2.074822 62 6 0 6.996774 -0.987969 -2.162823 63 6 0 8.275700 -1.500955 -2.246491 64 6 0 9.148208 0.754774 -2.161297 65 1 0 6.167087 -1.679832 -2.164492 66 1 0 10.000203 1.418863 -2.162115 67 6 0 6.298753 3.247902 -1.901162 68 6 0 8.503358 5.023358 -1.900163 69 6 0 6.116271 4.651684 -1.816572 70 6 0 7.616016 2.738276 -1.986315 71 6 0 8.695285 3.657740 -1.983080 72 6 0 7.177033 5.535230 -1.814494 73 1 0 5.115945 5.054187 -1.751061 74 1 0 9.708657 3.289013 -2.047315 75 8 0 10.606616 -1.190102 -2.330959 76 8 0 8.593962 -2.821400 -2.332440 77 6 0 7.537191 -3.778302 -2.338697 78 1 0 6.867408 -3.588857 -3.190181 79 1 0 6.944582 -3.685681 -1.416874 80 6 0 8.170416 -5.155154 -2.441433 81 1 0 8.834377 -5.337598 -1.590843 82 1 0 8.757336 -5.240940 -3.361107 83 1 0 7.393622 -5.927493 -2.449798 84 6 0 11.763426 -0.357294 -2.335830 85 1 0 11.795696 0.241087 -1.413538 86 1 0 11.718518 0.337916 -3.186941 87 6 0 12.978007 -1.263550 -2.438171 88 1 0 13.895228 -0.664673 -2.445389 89 1 0 12.940444 -1.854860 -3.358240 90 1 0 13.017482 -1.951516 -1.588036 91 8 0 7.078076 6.889724 -1.736230 92 8 0 9.490519 5.959268 -1.892022 93 6 0 5.780092 7.474541 -1.647811 94 1 0 5.261121 7.096893 -0.754897 95 1 0 5.183950 7.193714 -2.528148 96 6 0 10.845665 5.525407 -1.974687 97 1 0 10.999086 4.956607 -2.903490 98 1 0 11.076268 4.859772 -1.129998 99 6 0 11.723852 6.764396 -1.945255 100 1 0 12.779751 6.479267 -2.006776 101 1 0 11.567361 7.324832 -1.018448 102 1 0 11.490324 7.421485 -2.788611 103 6 0 5.963137 8.980476 -1.573551 104 1 0 6.555888 9.253177 -0.694935 105 1 0 4.988181 9.474920 -1.504124 106 1 0 6.478841 9.349843 -2.465349 107 8 0 -10.654766 -5.820573 -1.658502 108 8 0 -13.067209 -4.890117 -1.502709 109 8 0 -12.170652 3.890551 -1.062292 110 8 0 -14.183306 2.259253 -1.063773 111 6 0 -15.340116 1.426445 -1.058902 112 1 0 -15.295208 0.731235 -0.207791 113 1 0 -15.372386 0.828065 -1.981194 114 6 0 -11.113881 4.847453 -1.056034 115 1 0 -10.444098 4.658008 -0.204551 116 1 0 -10.521272 4.754832 -1.977858 117 6 0 -16.554697 2.332701 -0.956561 118 1 0 -16.517134 2.924012 -0.036492 119 1 0 -17.471918 1.733825 -0.949343 120 1 0 -16.594172 3.020667 -1.806696 121 6 0 -11.747106 6.224305 -0.953299 122 1 0 -10.970312 6.996644 -0.944934 123 1 0 -12.334026 6.310091 -0.033625 124 1 0 -12.411067 6.406749 -1.803889 125 6 0 -14.422355 -4.456256 -1.420045 126 1 0 -14.652958 -3.790621 -2.264734 127 1 0 -14.575776 -3.887456 -0.491241 128 6 0 -15.300542 -5.695245 -1.449477 129 1 0 -15.144051 -6.255681 -2.376284 130 1 0 -16.356441 -5.410116 -1.387956 131 1 0 -15.067014 -6.352334 -0.606121 132 6 0 -9.356782 -6.405390 -1.746921 133 1 0 -8.760640 -6.124563 -0.866584 134 1 0 -8.837811 -6.027742 -2.639834 135 6 0 -9.539827 -7.911325 -1.821181 136 1 0 -8.564871 -8.405769 -1.890608 137 1 0 -10.132578 -8.184026 -2.699797 138 1 0 -10.055531 -8.280692 -0.929383 139 8 0 -0.954607 -5.701264 -2.074134 140 8 0 -2.622083 6.770415 -1.320598 141 6 0 -3.913854 7.370598 -1.231610 142 1 0 -4.436618 6.999999 -0.338189 143 1 0 -4.513785 7.096816 -2.111356 144 6 0 -3.713943 8.874444 -1.158198 145 1 0 -3.118058 9.141396 -0.279830 146 1 0 -4.682947 9.380386 -1.088402 147 1 0 -3.195123 9.238085 -2.050646 148 6 0 0.337164 -6.301447 -2.163122 149 1 0 0.859928 -5.930848 -3.056543 150 1 0 0.937095 -6.027665 -1.283376 151 6 0 0.137253 -7.805293 -2.236534 152 1 0 1.106256 -8.311234 -2.306330 153 1 0 -0.458632 -8.072245 -3.114902 154 1 0 -0.381567 -8.168934 -1.344085 155 6 0 2.019517 1.590649 1.803345 156 6 0 3.310604 2.149452 1.777669 157 6 0 3.460228 3.542516 1.847220 158 6 0 2.334340 4.370766 1.941442 159 6 0 1.051664 3.817712 1.967066 160 6 0 0.892193 2.416364 1.897491 161 6 0 -0.408380 1.833966 1.922292 162 1 0 7.880679 1.274054 1.530984 163 6 0 7.801841 0.195875 1.475545 164 6 0 7.506583 -2.543487 1.338822 165 6 0 8.962683 -0.595576 1.381811 166 6 0 6.513758 -0.335207 1.502604 167 6 0 6.360440 -1.756061 1.431696 168 6 0 8.810076 -2.011416 1.311146 169 1 0 7.354476 -3.614034 1.286988 170 6 0 10.297564 -0.004004 1.356018 171 6 0 12.885468 1.141757 1.305954 172 6 0 10.484935 1.400010 1.424525 173 6 0 11.437161 -0.837327 1.260923 174 6 0 12.717097 -0.227813 1.238501 175 6 0 11.737705 1.979595 1.401651 176 1 0 9.623540 2.047809 1.497383 177 1 0 13.599832 -0.846342 1.166312 178 6 0 11.280818 -2.289017 1.188463 179 6 0 10.976170 -5.105358 1.047946 180 6 0 12.402557 -3.150806 1.092591 181 6 0 9.989481 -2.867045 1.213100 182 6 0 9.874450 -4.278704 1.141028 183 6 0 12.276270 -4.524775 1.023066 184 1 0 13.396971 -2.729332 1.072327 185 1 0 8.894378 -4.732794 1.158887 186 6 0 5.390613 0.530846 1.598770 187 6 0 4.447498 1.294778 1.681526 188 6 0 5.076565 -2.365746 1.454280 189 6 0 3.985070 -2.903117 1.472440 190 6 0 2.684497 -3.485515 1.497241 191 6 0 0.116462 -4.611667 1.547511 192 6 0 2.525026 -4.886864 1.427666 193 6 0 1.557173 -2.659800 1.591387 194 6 0 0.266086 -3.218603 1.617063 195 6 0 1.242350 -5.439917 1.453290 196 1 0 3.407698 -5.509355 1.355263 197 1 0 1.679680 -1.585902 1.644691 198 1 0 -0.868118 -5.065439 1.565583 199 1 0 1.897010 0.516751 1.750041 200 1 0 4.444808 3.996288 1.829148 201 1 0 0.168992 4.440204 2.039468 202 6 0 -1.499875 1.296595 1.940452 203 6 0 -0.870808 -2.363929 1.713206 204 6 0 -1.813923 -1.599997 1.795962 205 6 0 -2.783750 0.686910 1.963036 206 6 0 -5.385993 -0.473575 2.012921 207 6 0 -2.937068 -0.733944 1.892128 208 6 0 -3.929893 1.474336 2.055910 209 6 0 -5.233386 0.942265 2.083586 210 6 0 -4.225151 -1.265026 1.919187 211 1 0 -3.777786 2.544883 2.107744 212 1 0 -4.303989 -2.343205 1.863748 213 6 0 -6.412791 1.797893 2.181631 214 6 0 -8.699580 3.455624 2.371665 215 6 0 -7.704128 1.219866 2.206269 216 6 0 -6.297760 3.209553 2.253704 217 6 0 -7.399480 4.036207 2.346786 218 6 0 -8.825867 2.081655 2.302141 219 1 0 -5.317688 3.663643 2.235845 220 1 0 -9.820281 1.660181 2.322404 221 6 0 -6.720874 -1.065147 2.038714 222 6 0 -9.308778 -2.210908 2.088778 223 6 0 -6.908245 -2.469161 1.970207 224 6 0 -7.860471 -0.231824 2.133809 225 6 0 -9.140407 -0.841338 2.156231 226 6 0 -8.161015 -3.048746 1.993081 227 1 0 -6.046850 -3.116960 1.897349 228 1 0 -10.023142 -0.222810 2.228419 229 8 0 -9.730041 4.338715 2.464728 230 8 0 -7.364760 5.394796 2.419456 231 6 0 -6.096846 6.046314 2.399850 232 1 0 -5.562654 5.795136 1.471912 233 1 0 -5.485480 5.698311 3.245219 234 6 0 -6.351556 7.540898 2.492541 235 1 0 -6.882051 7.783985 3.418348 236 1 0 -6.959092 7.880644 1.648084 237 1 0 -5.401703 8.086454 2.480992 238 6 0 -11.062388 3.833016 2.495100 239 1 0 -11.185193 3.157813 3.354601 240 1 0 -11.262371 3.254643 1.581199 241 6 0 -12.000153 5.023135 2.600893 242 1 0 -13.040644 4.681564 2.627524 243 1 0 -11.873955 5.689945 1.742392 244 1 0 -11.796916 5.593290 3.512596 245 8 0 -8.416251 -4.383516 1.931309 246 8 0 -10.504061 -2.860144 2.105347 247 6 0 -7.314735 -5.284526 1.834175 248 1 0 -6.652674 -5.158944 2.703167 249 1 0 -6.729845 -5.062123 0.929916 250 6 0 -11.699847 -2.090252 2.199424 251 1 0 -11.763955 -1.395600 1.349074 252 1 0 -11.686773 -1.492435 3.122566 253 6 0 -12.868421 -3.060615 2.197297 254 1 0 -13.813856 -2.511887 2.268403 255 1 0 -12.799302 -3.747779 3.046165 256 1 0 -12.876339 -3.651126 1.276003 257 6 0 -7.881408 -6.692722 1.781947 258 1 0 -8.461022 -6.907980 2.684941 259 1 0 -7.068312 -7.422822 1.706697 260 1 0 -8.538069 -6.811313 0.914527 261 8 0 11.992941 3.314365 1.463423 262 8 0 14.080751 1.790993 1.289385 263 8 0 10.941450 -6.463947 0.975276 264 8 0 13.306731 -5.407866 0.930003 265 6 0 14.639078 -4.902167 0.899632 266 1 0 14.839061 -4.323794 1.813533 267 1 0 14.761883 -4.226964 0.040130 268 6 0 9.673536 -7.115465 0.994881 269 1 0 9.139344 -6.864287 1.922820 270 1 0 9.062170 -6.767462 0.149513 271 6 0 15.576843 -6.092286 0.793839 272 1 0 15.450645 -6.759097 1.652340 273 1 0 16.617334 -5.750715 0.767207 274 1 0 15.373606 -6.662441 -0.117865 275 6 0 9.928246 -8.610049 0.902190 276 1 0 8.978393 -9.155605 0.913740 277 1 0 10.535782 -8.949795 1.746648 278 1 0 10.458741 -8.853136 -0.023617 279 6 0 15.276537 1.021101 1.195308 280 1 0 15.263463 0.423284 0.272166 281 1 0 15.340645 0.326449 2.045658 282 6 0 16.445111 1.991464 1.197435 283 1 0 16.375992 2.678628 0.348567 284 1 0 17.390546 1.442736 1.126329 285 1 0 16.453029 2.581975 2.118729 286 6 0 10.891425 4.215375 1.560557 287 1 0 10.306535 3.992972 2.464815 288 1 0 10.229364 4.089793 0.691565 289 6 0 11.458098 5.623571 1.612785 290 1 0 10.645002 6.353671 1.688035 291 1 0 12.037712 5.838829 0.709791 292 1 0 12.114759 5.742162 2.480205 293 8 0 2.598361 5.708280 2.002982 294 8 0 0.978329 -6.777431 1.391750 295 6 0 2.069868 -7.691685 1.294327 296 1 0 2.733762 -7.573893 2.162772 297 1 0 2.656594 -7.477076 0.389605 298 6 0 1.487455 -9.093499 1.243133 299 1 0 0.906319 -9.302414 2.146742 300 1 0 2.291827 -9.833173 1.167740 301 1 0 0.829254 -9.205726 0.375925 302 6 0 1.506822 6.622534 2.100404 303 1 0 0.842929 6.504742 1.231959 304 1 0 0.920096 6.407925 3.005126 305 6 0 2.089235 8.024348 2.151599 306 1 0 1.284863 8.764022 2.226992 307 1 0 2.670371 8.233263 1.247990 308 1 0 2.747436 8.136575 3.018807 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta -30 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104694 -1.283327 -1.842353 2 6 0 -2.076142 -2.300920 -1.867275 3 6 0 -1.669755 -3.639344 -1.973674 4 6 0 -0.308622 -3.960735 -2.054458 5 6 0 0.657321 -2.951709 -2.029863 6 6 0 0.256772 -1.601827 -1.922960 7 6 0 1.227741 -0.558851 -1.896336 8 1 0 -6.629604 -3.281094 -1.733134 9 6 0 -6.978197 -2.259638 -1.650252 10 6 0 -7.776376 0.372683 -1.441041 11 6 0 -8.357163 -1.985708 -1.571832 12 6 0 -5.998688 -1.268689 -1.627447 13 6 0 -6.412528 0.096713 -1.518936 14 6 0 -8.769699 -0.625191 -1.463701 15 1 0 -8.054467 1.415737 -1.359810 16 6 0 -9.356165 -3.050511 -1.598675 17 6 0 -11.293339 -5.113804 -1.650631 18 6 0 -8.980284 -4.413737 -1.705383 19 6 0 -10.731912 -2.729812 -1.517298 20 6 0 -11.673271 -3.789646 -1.546333 21 6 0 -9.908302 -5.435463 -1.732478 22 1 0 -7.933391 -4.672601 -1.768290 23 1 0 -12.728393 -3.566009 -1.485399 24 6 0 -11.155013 -1.334896 -1.406428 25 6 0 -11.974614 1.371823 -1.191353 26 6 0 -12.525425 -0.981069 -1.323090 27 6 0 -10.190846 -0.299542 -1.380011 28 6 0 -10.636376 1.042462 -1.271664 29 6 0 -12.945857 0.330698 -1.217842 30 1 0 -13.277134 -1.756634 -1.341590 31 1 0 -9.910626 1.842395 -1.250415 32 6 0 -4.625313 -1.625886 -1.711137 33 6 0 -3.457740 -1.959547 -1.784273 34 6 0 -5.467606 1.158242 -1.489944 35 6 0 -4.671715 2.078206 -1.463813 36 6 0 -3.700745 3.121183 -1.437190 37 6 0 -1.774219 5.158700 -1.386476 38 6 0 -4.101294 4.471065 -1.330287 39 6 0 -2.339279 2.802682 -1.517797 40 6 0 -1.367832 3.820275 -1.492875 41 6 0 -3.135352 5.480090 -1.305692 42 1 0 -5.157907 4.698368 -1.269045 43 1 0 -2.032602 1.768108 -1.599715 44 1 0 -1.044191 5.960101 -1.365317 45 1 0 -1.411372 -0.248752 -1.760434 46 1 0 -2.399782 -4.440746 -1.994832 47 1 0 1.713934 -3.179012 -2.091104 48 6 0 2.023632 0.361113 -1.870205 49 6 0 0.013766 3.478902 -1.575877 50 6 0 1.181339 3.145241 -1.649012 51 6 0 2.968554 1.422642 -1.841214 52 6 0 4.913190 3.505064 -1.788318 53 6 0 2.554714 2.788044 -1.732703 54 6 0 4.332402 1.146672 -1.919109 55 6 0 5.325726 2.144547 -1.896449 56 6 0 3.534223 3.778993 -1.709897 57 1 0 4.610494 0.103618 -2.000339 58 1 0 3.185631 4.800449 -1.627015 59 6 0 6.746873 1.818897 -1.980139 60 6 0 9.501884 1.188657 -2.142308 61 6 0 7.711039 2.854252 -1.953722 62 6 0 7.192403 0.476894 -2.088486 63 6 0 8.530640 0.147533 -2.168797 64 6 0 9.081451 2.500424 -2.037060 65 1 0 6.466653 -0.323040 -2.109734 66 1 0 9.833160 3.275989 -2.018560 67 6 0 5.912191 4.569866 -1.761474 68 6 0 7.849365 6.633160 -1.709519 69 6 0 5.536311 5.933092 -1.654766 70 6 0 7.287938 4.249167 -1.842851 71 6 0 8.229297 5.309001 -1.813817 72 6 0 6.464329 6.954818 -1.627672 73 1 0 4.489418 6.191956 -1.591860 74 1 0 9.284419 5.085364 -1.874750 75 8 0 10.796503 0.779614 -2.225989 76 8 0 9.029445 -1.114348 -2.274167 77 6 0 8.115576 -2.208082 -2.306648 78 1 0 7.431963 -2.097791 -3.161067 79 1 0 7.509426 -2.215141 -1.389013 80 6 0 8.934231 -3.481904 -2.426791 81 1 0 9.611115 -3.586053 -1.573201 82 1 0 9.533784 -3.468904 -3.342215 83 1 0 8.272064 -4.354079 -2.455603 84 6 0 11.826720 1.764524 -2.205800 85 1 0 11.769298 2.344783 -1.273210 86 1 0 11.691830 2.462140 -3.045359 87 6 0 13.155875 1.037177 -2.312070 88 1 0 13.981263 1.757316 -2.300461 89 1 0 13.207060 0.463145 -3.242367 90 1 0 13.284388 0.345999 -1.473414 91 8 0 6.178041 8.280919 -1.527339 92 8 0 8.697194 7.696436 -1.676168 93 6 0 4.810941 8.678681 -1.441237 94 1 0 4.343101 8.216683 -0.559803 95 1 0 4.265640 8.334030 -2.331801 96 6 0 10.099939 7.455961 -1.753412 97 1 0 10.337201 6.930821 -2.690259 98 1 0 10.414673 6.813459 -0.918020 99 6 0 10.797691 8.803872 -1.694651 100 1 0 11.883322 8.668853 -1.751050 101 1 0 10.558562 9.320339 -0.759971 102 1 0 10.481235 9.437482 -2.528883 103 6 0 4.782964 10.193859 -1.339674 104 1 0 5.326045 10.530027 -0.451001 105 1 0 3.748425 10.547205 -1.271051 106 1 0 5.248708 10.647186 -2.220164 107 8 0 -9.622014 -6.761564 -1.832811 108 8 0 -12.141167 -6.177081 -1.683982 109 8 0 -12.473418 2.633703 -1.085983 110 8 0 -14.240477 0.739741 -1.134161 111 6 0 -15.270694 -0.245169 -1.154350 112 1 0 -15.135804 -0.942785 -0.314790 113 1 0 -15.213272 -0.825428 -2.086940 114 6 0 -11.559550 3.727438 -1.053501 115 1 0 -10.875936 3.617146 -0.199083 116 1 0 -10.953400 3.734496 -1.971137 117 6 0 -16.599848 0.482179 -1.048080 118 1 0 -16.651033 1.056211 -0.117782 119 1 0 -17.425236 -0.237960 -1.059688 120 1 0 -16.728361 1.173356 -1.886736 121 6 0 -12.378204 5.001259 -0.933359 122 1 0 -11.716038 5.873435 -0.904547 123 1 0 -12.977758 4.988259 -0.017935 124 1 0 -13.055089 5.105408 -1.786948 125 6 0 -13.543912 -5.936605 -1.606737 126 1 0 -13.858646 -5.294103 -2.442130 127 1 0 -13.781175 -5.411466 -0.669890 128 6 0 -14.241664 -7.284516 -1.665498 129 1 0 -14.002535 -7.800984 -2.600178 130 1 0 -15.327296 -7.149497 -1.609100 131 1 0 -13.925209 -7.918126 -0.831266 132 6 0 -8.254915 -7.159326 -1.918913 133 1 0 -7.709614 -6.814674 -1.028349 134 1 0 -7.787075 -6.697328 -2.800347 135 6 0 -8.226937 -8.674504 -2.020475 136 1 0 -7.192399 -9.027850 -2.089099 137 1 0 -8.770019 -9.010672 -2.909148 138 1 0 -8.692682 -9.127831 -1.139985 139 8 0 -0.029359 -5.292788 -2.154878 140 8 0 -3.414615 6.812143 -1.205272 141 6 0 -4.777695 7.225971 -1.118281 142 1 0 -5.250272 6.770418 -0.236255 143 1 0 -5.327730 6.887759 -2.008170 144 6 0 -4.788674 8.741431 -1.017443 145 1 0 -4.241691 9.072345 -0.129086 146 1 0 -5.818915 9.106980 -0.948199 147 1 0 -4.319046 9.189530 -1.898652 148 6 0 1.333722 -5.706616 -2.241869 149 1 0 1.806299 -5.251062 -3.123894 150 1 0 1.883756 -5.368404 -1.351980 151 6 0 1.344701 -7.222075 -2.342707 152 1 0 2.374941 -7.587624 -2.411950 153 1 0 0.797717 -7.552989 -3.231064 154 1 0 0.875072 -7.670175 -1.461498 155 6 0 2.211054 1.320831 1.796473 156 6 0 3.560376 1.718434 1.763819 157 6 0 3.879063 3.082418 1.840215 158 6 0 2.863145 4.040945 1.948101 159 6 0 1.522871 3.648025 1.980670 160 6 0 1.193401 2.277017 1.904280 161 6 0 -0.168216 1.857156 1.935997 162 1 0 7.987915 0.294769 1.475994 163 6 0 7.777941 -0.765393 1.414966 164 6 0 7.150242 -3.447448 1.264792 165 6 0 8.833037 -1.691655 1.307504 166 6 0 6.434987 -1.135858 1.449139 167 6 0 6.109239 -2.526966 1.371255 168 6 0 8.508608 -3.077875 1.229887 169 1 0 6.868503 -4.491139 1.207992 170 6 0 10.229817 -1.266860 1.274576 171 6 0 12.937588 -0.444415 1.210673 172 6 0 10.587294 0.103405 1.349692 173 6 0 11.258716 -2.232084 1.165679 174 6 0 12.603172 -1.782813 1.136659 175 6 0 11.901138 0.526281 1.320263 176 1 0 9.811761 0.850765 1.433086 177 1 0 13.403455 -2.503724 1.053935 178 6 0 10.926200 -3.653420 1.086090 179 6 0 10.279777 -6.410710 0.931752 180 6 0 11.933901 -4.644719 0.976392 181 6 0 9.574280 -4.070066 1.117596 182 6 0 9.287645 -5.456703 1.038299 183 6 0 11.640704 -5.992593 0.899949 184 1 0 12.972078 -4.347333 0.950703 185 1 0 8.259712 -5.788191 1.061282 186 6 0 5.426410 -0.140157 1.559166 187 6 0 4.583984 0.732353 1.653772 188 6 0 4.760854 -2.975929 1.400467 189 6 0 3.612189 -3.376511 1.424152 190 6 0 2.250572 -3.796372 1.455870 191 6 0 -0.435089 -4.601774 1.519935 192 6 0 1.921103 -5.167380 1.379480 193 6 0 1.232920 -2.840186 1.563677 194 6 0 -0.116403 -3.237789 1.596331 195 6 0 0.580828 -5.560300 1.412049 196 1 0 2.720840 -5.892216 1.296520 197 1 0 1.485700 -1.789575 1.622201 198 1 0 -1.467455 -4.932399 1.543169 199 1 0 1.958274 0.270220 1.737949 200 1 0 4.911429 3.413043 1.816981 201 1 0 0.723134 4.372861 2.063630 202 6 0 -1.316881 1.456574 1.959682 203 6 0 -1.140011 -2.251709 1.706378 204 6 0 -1.982437 -1.379198 1.800984 205 6 0 -2.665266 1.007611 1.988894 206 6 0 -5.389063 0.172300 2.052646 207 6 0 -2.991013 -0.383498 1.911011 208 6 0 -3.706269 1.928093 2.095358 209 6 0 -5.064634 1.558520 2.130263 210 6 0 -4.333968 -0.753962 1.945184 211 1 0 -3.424529 2.971784 2.152158 212 1 0 -4.543941 -1.814125 1.884155 213 6 0 -6.130306 2.550711 2.242554 214 6 0 -8.196731 4.473237 2.460201 215 6 0 -7.482226 2.134065 2.274060 216 6 0 -5.843671 3.937348 2.321851 217 6 0 -6.835804 4.891355 2.428398 218 6 0 -8.489928 3.125363 2.383757 219 1 0 -4.815738 4.268835 2.298868 220 1 0 -9.528105 2.827978 2.409447 221 6 0 -6.785843 -0.252496 2.085574 222 6 0 -9.493614 -1.074940 2.149477 223 6 0 -7.143321 -1.622760 2.010458 224 6 0 -7.814742 0.712729 2.194471 225 6 0 -9.159198 0.263458 2.223490 226 6 0 -8.457164 -2.045636 2.039887 227 1 0 -6.367788 -2.370120 1.927064 228 1 0 -9.959481 0.984369 2.306215 229 8 0 -9.111261 5.474584 2.566491 230 8 0 -6.635340 6.235092 2.508621 231 6 0 -5.297680 6.727499 2.482755 232 1 0 -4.804699 6.419354 1.549193 233 1 0 -4.727236 6.302003 3.321247 234 6 0 -5.367776 8.241323 2.586069 235 1 0 -5.858088 8.541001 3.517424 236 1 0 -5.935418 8.658150 1.748410 237 1 0 -4.358650 8.667231 2.570161 238 6 0 -10.495034 5.134681 2.604471 239 1 0 -10.693029 4.473726 3.461010 240 1 0 -10.770497 4.591083 1.688861 241 6 0 -11.280073 6.429393 2.724528 242 1 0 -12.354205 6.216882 2.757410 243 1 0 -11.079725 7.081599 1.868915 244 1 0 -11.002397 6.964454 3.637869 245 8 0 -8.873517 -3.338955 1.972440 246 8 0 -10.758929 -1.573906 2.171746 247 6 0 -7.890674 -4.366711 1.861415 248 1 0 -7.212059 -4.328487 2.725859 249 1 0 -7.289520 -4.211140 0.953861 250 6 0 -11.851331 -0.664790 2.279703 251 1 0 -11.836418 0.038167 1.433904 252 1 0 -11.758946 -0.079195 3.206143 253 6 0 -13.129385 -1.485612 2.281215 254 1 0 -14.000410 -0.826339 2.362950 255 1 0 -13.138423 -2.181737 3.125535 256 1 0 -13.215749 -2.064594 1.356624 257 6 0 -8.625012 -5.695052 1.805549 258 1 0 -9.220068 -5.844165 2.711838 259 1 0 -7.907459 -6.518202 1.719671 260 1 0 -9.297405 -5.727006 0.942675 261 8 0 12.317490 1.819600 1.387710 262 8 0 14.202902 0.054550 1.188404 263 8 0 10.079313 -7.754447 0.851529 264 8 0 12.555235 -6.993939 0.793659 265 6 0 13.939007 -6.654036 0.755678 266 1 0 14.214470 -6.110438 1.671289 267 1 0 14.137003 -5.993081 -0.100861 268 6 0 8.741654 -8.246854 0.877395 269 1 0 8.248673 -7.938709 1.810957 270 1 0 8.171209 -7.821359 0.038903 271 6 0 14.724047 -7.948748 0.635621 272 1 0 14.523699 -8.600955 1.491234 273 1 0 15.798178 -7.736238 0.602740 274 1 0 14.446371 -8.483810 -0.277719 275 6 0 8.811749 -9.760678 0.774081 276 1 0 7.802624 -10.186586 0.789989 277 1 0 9.379392 -10.177505 1.611739 278 1 0 9.302061 -10.060356 -0.157274 279 6 0 15.295304 -0.854566 1.080446 280 1 0 15.202920 -1.440160 0.154006 281 1 0 15.280392 -1.557523 1.926246 282 6 0 16.573358 -0.033743 1.078935 283 1 0 16.582397 0.662381 0.234614 284 1 0 17.444383 -0.693017 0.997200 285 1 0 16.659723 0.545239 2.003526 286 6 0 11.334647 2.847356 1.498735 287 1 0 10.733493 2.691785 2.406289 288 1 0 10.656032 2.809132 0.634291 289 6 0 12.068986 4.175696 1.554600 290 1 0 11.351433 4.998847 1.640479 291 1 0 12.664041 4.324810 0.648311 292 1 0 12.741379 4.207651 2.417474 293 8 0 3.288550 5.335919 2.015262 294 8 0 0.155423 -6.855274 1.344888 295 6 0 1.126749 -7.894959 1.233576 296 1 0 1.806230 -7.864686 2.097414 297 1 0 1.728773 -7.747345 0.325499 298 6 0 0.377573 -9.215055 1.178905 299 1 0 -0.218217 -9.357692 2.085858 300 1 0 1.085300 -10.046645 1.092898 301 1 0 -0.295572 -9.240507 0.316292 302 6 0 2.317225 6.375604 2.126573 303 1 0 1.637743 6.345330 1.262736 304 1 0 1.715201 6.227989 3.034650 305 6 0 3.066401 7.695700 2.181244 306 1 0 2.358674 8.527290 2.267252 307 1 0 3.662191 7.838337 1.274292 308 1 0 3.739545 7.721151 3.043858 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta -45 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732730 -0.980848 -1.839580 2 6 0 -1.549843 -2.125605 -1.880605 3 6 0 -0.956929 -3.392008 -1.992539 4 6 0 0.436639 -3.516579 -2.062913 5 6 0 1.249519 -2.381079 -2.022326 6 6 0 0.660756 -1.102512 -1.909754 7 6 0 1.473782 0.067291 -1.866855 8 1 0 -5.919270 -3.742279 -1.795585 9 6 0 -6.409840 -2.781251 -1.708836 10 6 0 -7.574877 -0.290424 -1.488730 11 6 0 -7.814311 -2.706168 -1.641321 12 6 0 -5.580952 -1.661707 -1.670038 13 6 0 -6.185086 -0.369673 -1.555874 14 6 0 -8.416458 -1.418783 -1.527559 15 1 0 -7.998709 0.701988 -1.402827 16 6 0 -8.651989 -3.901547 -1.684853 17 6 0 -10.276548 -6.218058 -1.769157 18 6 0 -8.085753 -5.196821 -1.797551 19 6 0 -10.059929 -3.779737 -1.614026 20 6 0 -10.841235 -4.962010 -1.659178 21 6 0 -8.859272 -6.339497 -1.840374 22 1 0 -7.012253 -5.304180 -1.852533 23 1 0 -11.917870 -4.890672 -1.606491 24 6 0 -10.677434 -2.459821 -1.497383 25 6 0 -11.874273 0.101565 -1.271094 26 6 0 -12.084807 -2.304478 -1.424315 27 6 0 -9.870059 -1.298525 -1.454807 28 6 0 -10.502243 -0.034144 -1.341264 29 6 0 -12.687834 -1.066444 -1.313849 30 1 0 -12.718778 -3.178570 -1.455193 31 1 0 -9.897445 0.860369 -1.307709 32 6 0 -4.170166 -1.819962 -1.743455 33 6 0 -2.966519 -1.984174 -1.808064 34 6 0 -5.400493 0.814783 -1.510720 35 6 0 -4.743325 1.838011 -1.470796 36 6 0 -3.930299 3.007813 -1.427897 37 6 0 -2.312614 5.297310 -1.345112 38 6 0 -4.519062 4.286381 -1.315326 39 6 0 -2.536812 2.886150 -1.498071 40 6 0 -1.719700 4.030907 -1.457046 41 6 0 -3.706181 5.421881 -1.274738 42 1 0 -5.597696 4.361134 -1.262319 43 1 0 -2.085881 1.906188 -1.584337 44 1 0 -1.703790 6.193882 -1.311597 45 1 0 -1.183662 -0.000886 -1.753314 46 1 0 -1.565753 -4.288580 -2.026054 47 1 0 2.328153 -2.455832 -2.075332 48 6 0 2.130951 1.090519 -1.826931 49 6 0 -0.303024 3.889475 -1.529587 50 6 0 0.900623 3.725264 -1.594196 51 6 0 2.915543 2.274975 -1.781777 52 6 0 4.544768 4.611470 -1.696330 53 6 0 2.311409 3.567009 -1.667613 54 6 0 4.305335 2.195726 -1.848921 55 6 0 5.146915 3.324085 -1.810092 56 6 0 3.140297 4.686552 -1.628815 57 1 0 4.729166 1.203314 -1.934824 58 1 0 2.649727 5.647580 -1.542066 59 6 0 6.600516 3.203827 -1.882844 60 6 0 9.418291 2.971746 -2.023802 61 6 0 7.407891 4.365123 -1.840268 62 6 0 7.232700 1.939445 -1.996387 63 6 0 8.604730 1.803736 -2.066557 64 6 0 8.815264 4.209780 -1.913336 65 1 0 6.627902 1.044933 -2.029942 66 1 0 9.449235 5.083872 -1.882458 67 6 0 5.382446 5.806849 -1.652798 68 6 0 7.007005 8.123360 -1.568494 69 6 0 4.816210 7.102122 -1.540100 70 6 0 6.790386 5.685039 -1.723625 71 6 0 7.571692 6.867312 -1.678473 72 6 0 5.589730 8.244799 -1.497277 73 1 0 3.742710 7.209481 -1.485118 74 1 0 8.648328 6.795974 -1.731160 75 8 0 10.758472 2.751008 -2.098302 76 8 0 9.278263 0.626192 -2.176071 77 6 0 8.529004 -0.585714 -2.224650 78 1 0 7.843694 -0.566410 -3.084592 79 1 0 7.922469 -0.686137 -1.312755 80 6 0 9.520959 -1.729628 -2.346048 81 1 0 10.198744 -1.743799 -1.486954 82 1 0 10.120104 -1.624277 -3.255752 83 1 0 8.989405 -2.686578 -2.387078 84 6 0 11.638431 3.871782 -2.061691 85 1 0 11.491663 4.430373 -1.125658 86 1 0 11.412884 4.550106 -2.897591 87 6 0 13.058113 3.341043 -2.160672 88 1 0 13.772932 4.170769 -2.136386 89 1 0 13.197805 2.787713 -3.094427 90 1 0 13.276442 2.668196 -1.325690 91 8 0 5.117495 9.516074 -1.390379 92 8 0 7.695205 9.295750 -1.519870 93 6 0 3.707149 9.715353 -1.314211 94 1 0 3.302324 9.184497 -0.440397 95 1 0 3.223552 9.304219 -2.212178 96 6 0 9.118461 9.257143 -1.585756 97 1 0 9.435466 8.778636 -2.523991 98 1 0 9.514248 8.658897 -0.751969 99 6 0 9.617540 10.689808 -1.511137 100 1 0 10.711773 10.710477 -1.558389 101 1 0 9.299935 11.159484 -0.575145 102 1 0 9.221300 11.278999 -2.343841 103 6 0 3.463787 11.210388 -1.202369 104 1 0 3.946406 11.612824 -0.306372 105 1 0 2.389072 11.412975 -1.140898 106 1 0 3.867760 11.732355 -2.075319 107 8 0 -8.387038 -7.610772 -1.947272 108 8 0 -10.964748 -7.390448 -1.817781 109 8 0 -12.547806 1.279110 -1.161581 110 8 0 -14.028015 -0.845706 -1.239349 111 6 0 -14.907974 -1.966480 -1.275960 112 1 0 -14.682427 -2.644804 -0.440060 113 1 0 -14.761206 -2.525071 -2.211993 114 6 0 -11.798547 2.491016 -1.113001 115 1 0 -11.113237 2.471712 -0.253059 116 1 0 -11.192012 2.591439 -2.024896 117 6 0 -16.327656 -1.435741 -1.176979 118 1 0 -16.467348 -0.882411 -0.243224 119 1 0 -17.042474 -2.265467 -1.201265 120 1 0 -16.545985 -0.762894 -2.011961 121 6 0 -12.790502 3.634930 -0.991603 122 1 0 -12.258948 4.591879 -0.950573 123 1 0 -13.389647 3.529579 -0.081899 124 1 0 -13.468287 3.649100 -1.850697 125 6 0 -12.388004 -7.351841 -1.751895 126 1 0 -12.783791 -6.753595 -2.585682 127 1 0 -12.705008 -6.873334 -0.813660 128 6 0 -12.887083 -8.784506 -1.826515 129 1 0 -12.569478 -9.254183 -2.762506 130 1 0 -13.981316 -8.805175 -1.779262 131 1 0 -12.490843 -9.373697 -0.993810 132 6 0 -6.976692 -7.810051 -2.023440 133 1 0 -6.493095 -7.398917 -1.125473 134 1 0 -6.571867 -7.279195 -2.897254 135 6 0 -6.733330 -9.305086 -2.135282 136 1 0 -5.658615 -9.507673 -2.196753 137 1 0 -7.215948 -9.707522 -3.031279 138 1 0 -7.137302 -9.827053 -1.262332 139 8 0 0.902765 -4.794740 -2.170005 140 8 0 -4.172307 6.700041 -1.167646 141 6 0 -5.580960 6.915786 -1.090440 142 1 0 -5.991393 6.390633 -0.216034 143 1 0 -6.070161 6.510351 -1.987731 144 6 0 -5.807530 8.413514 -0.979163 145 1 0 -5.320302 8.811306 -0.083482 146 1 0 -6.879726 8.628786 -0.916947 147 1 0 -5.398966 8.930865 -1.852832 148 6 0 2.311417 -5.010484 -2.247211 149 1 0 2.721850 -4.485332 -3.121617 150 1 0 2.800618 -4.605049 -1.349920 151 6 0 2.537987 -6.508212 -2.358488 152 1 0 3.610183 -6.723484 -2.420704 153 1 0 2.050759 -6.906004 -3.254169 154 1 0 2.129423 -7.025563 -1.484819 155 6 0 2.367804 1.055653 1.771940 156 6 0 3.754374 1.290499 1.726164 157 6 0 4.233019 2.607377 1.793867 158 6 0 3.338767 3.679860 1.906095 159 6 0 1.961734 3.448591 1.951689 160 6 0 1.471552 2.126017 1.884114 161 6 0 0.070129 1.870522 1.929156 162 1 0 7.979416 -0.648598 1.407293 163 6 0 7.644832 -1.676622 1.352703 164 6 0 6.702609 -4.265923 1.219629 165 6 0 8.581810 -2.721707 1.240427 166 6 0 6.267813 -1.885271 1.399825 167 6 0 5.778931 -3.228250 1.330813 168 6 0 8.094818 -4.059987 1.171648 169 1 0 6.298755 -5.269075 1.169799 170 6 0 10.018719 -2.465482 1.193856 171 6 0 12.804159 -1.969817 1.103511 172 6 0 10.536613 -1.146968 1.259926 173 6 0 10.925058 -3.546157 1.080538 174 6 0 12.312947 -3.259417 1.038209 175 6 0 11.890977 -0.882812 1.217561 176 1 0 9.855819 -0.312722 1.346565 177 1 0 13.021455 -4.070329 0.951914 178 6 0 10.425861 -4.918354 1.010010 179 6 0 9.456100 -7.580157 0.873262 180 6 0 11.308058 -6.022411 0.896185 181 6 0 9.034447 -5.171807 1.054745 182 6 0 8.584918 -6.514983 0.983970 183 6 0 10.856629 -7.326311 0.828148 184 1 0 12.373878 -5.850193 0.860436 185 1 0 7.525207 -6.722286 1.017076 186 6 0 5.385272 -0.776738 1.513968 187 6 0 4.652979 0.189738 1.611832 188 6 0 4.387179 -3.514217 1.373366 189 6 0 3.199413 -3.775824 1.408495 190 6 0 1.797991 -4.031319 1.453537 191 6 0 -0.963476 -4.512679 1.543784 192 6 0 1.307808 -5.353893 1.385962 193 6 0 0.901739 -2.960954 1.565711 194 6 0 -0.484831 -3.195801 1.611487 195 6 0 -0.069224 -5.585162 1.431556 196 1 0 2.015306 -6.168639 1.299453 197 1 0 1.277673 -1.947495 1.617478 198 1 0 -2.027484 -4.718599 1.577174 199 1 0 1.991870 0.042193 1.720173 200 1 0 5.297027 2.813297 1.760477 201 1 0 1.254236 4.263337 2.038198 202 6 0 -1.117636 1.608915 1.964286 203 6 0 -1.383436 -2.095040 1.725819 204 6 0 -2.115729 -1.128564 1.823683 205 6 0 -2.509388 1.322948 2.006838 206 6 0 -5.312267 0.816405 2.097224 207 6 0 -2.998270 -0.020031 1.937826 208 6 0 -3.433066 2.360621 2.118022 209 6 0 -4.825276 2.154685 2.166003 210 6 0 -4.375289 -0.228680 1.984948 211 1 0 -3.029213 3.363773 2.167852 212 1 0 -4.709873 -1.256704 1.930358 213 6 0 -5.764904 3.266505 2.282906 214 6 0 -7.587087 5.421010 2.509503 215 6 0 -7.156318 3.013052 2.327641 216 6 0 -5.315375 4.609681 2.353681 217 6 0 -6.186557 5.674855 2.464389 218 6 0 -8.038515 4.117109 2.441466 219 1 0 -4.255664 4.816985 2.320575 220 1 0 -9.104335 3.944891 2.477215 221 6 0 -6.749176 0.560180 2.143795 222 6 0 -9.534616 0.064515 2.234140 223 6 0 -7.267070 -0.758334 2.077725 224 6 0 -7.655515 1.640855 2.257113 225 6 0 -9.043405 1.354115 2.299442 226 6 0 -8.621434 -1.022490 2.120090 227 1 0 -6.586276 -1.592579 1.991086 228 1 0 -9.751912 2.165028 2.385737 229 8 0 -8.375612 6.523995 2.619091 230 8 0 -5.827662 6.985645 2.537006 231 6 0 -4.441384 7.316033 2.497698 232 1 0 -3.996686 6.948513 1.561378 233 1 0 -3.917912 6.828787 3.333215 234 6 0 -4.330785 8.827841 2.594937 235 1 0 -4.773855 9.186630 3.529064 236 1 0 -4.852495 9.306151 1.760267 237 1 0 -3.278503 9.131151 2.568648 238 6 0 -9.789508 6.350540 2.670231 239 1 0 -10.056761 5.720585 3.531309 240 1 0 -10.135540 5.840318 1.759376 241 6 0 -10.414593 7.729531 2.791203 242 1 0 -11.505997 7.645872 2.834073 243 1 0 -10.146031 8.350523 1.931070 244 1 0 -10.067394 8.231006 3.699807 245 8 0 -9.188605 -2.257600 2.061847 246 8 0 -10.849870 -0.280967 2.269270 247 6 0 -8.335421 -3.394917 1.947064 248 1 0 -7.649395 -3.434438 2.805580 249 1 0 -7.728167 -3.314716 1.033799 250 6 0 -11.825915 0.751515 2.382431 251 1 0 -11.735379 1.444900 1.533452 252 1 0 -11.656596 1.325161 3.305474 253 6 0 -13.192120 0.087883 2.398329 254 1 0 -13.978177 0.845969 2.484502 255 1 0 -13.276028 -0.599420 3.245751 256 1 0 -13.354662 -0.479905 1.477055 257 6 0 -9.222372 -4.627094 1.903237 258 1 0 -9.822817 -4.701609 2.815157 259 1 0 -8.608146 -5.529735 1.814936 260 1 0 -9.901463 -4.582078 1.046210 261 8 0 12.458148 0.352298 1.275804 262 8 0 14.119413 -1.624335 1.068381 263 8 0 9.097205 -8.890947 0.800645 264 8 0 11.645155 -8.429297 0.718560 265 6 0 13.059050 -8.255842 0.667420 266 1 0 13.405083 -7.745620 1.578275 267 1 0 13.326304 -7.625887 -0.193658 268 6 0 7.710927 -9.221335 0.839953 269 1 0 7.266229 -8.853815 1.776273 270 1 0 7.187455 -8.734088 0.004436 271 6 0 13.684136 -9.634832 0.546448 272 1 0 13.415574 -10.255825 1.406581 273 1 0 14.775540 -9.551174 0.503578 274 1 0 13.336937 -10.136308 -0.362156 275 6 0 7.600328 -10.733143 0.742714 276 1 0 6.548046 -11.036453 0.769003 277 1 0 8.122037 -11.211453 1.577384 278 1 0 8.043398 -11.091932 -0.191413 279 6 0 15.095458 -2.656816 0.955220 280 1 0 14.926139 -3.230463 0.032177 281 1 0 15.004922 -3.350202 1.804199 282 6 0 16.461663 -1.993185 0.939322 283 1 0 16.545570 -1.305882 0.091900 284 1 0 17.247720 -2.751271 0.853149 285 1 0 16.624205 -1.425397 1.860596 286 6 0 11.604964 1.489615 1.390587 287 1 0 10.997710 1.409414 2.303852 288 1 0 10.918938 1.529137 0.532071 289 6 0 12.491915 2.721792 1.434414 290 1 0 11.877689 3.624433 1.522715 291 1 0 13.092360 2.796308 0.522494 292 1 0 13.171006 2.676776 2.291441 293 8 0 3.915120 4.915540 1.963968 294 8 0 -0.645577 -6.820842 1.373683 295 6 0 0.194756 -7.968641 1.258763 296 1 0 0.880695 -8.016162 2.116701 297 1 0 0.801927 -7.896445 0.345003 298 6 0 -0.705941 -9.190869 1.216219 299 1 0 -1.306342 -9.258866 2.128781 300 1 0 -0.102471 -10.100728 1.127909 301 1 0 -1.385006 -9.139307 0.359432 302 6 0 3.074787 6.063339 2.078888 303 1 0 2.388848 6.110860 1.220950 304 1 0 2.467616 5.991143 2.992648 305 6 0 3.975484 7.285568 2.121432 306 1 0 3.372014 8.195426 2.209742 307 1 0 4.575885 7.353564 1.208870 308 1 0 4.654549 7.234005 2.978219 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta -60 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351502 -0.663047 -1.831528 2 6 0 -0.986401 -1.917706 -1.882106 3 6 0 -0.208516 -3.079911 -1.991781 4 6 0 1.188435 -2.992829 -2.050491 5 6 0 1.820549 -1.747957 -2.000408 6 6 0 1.044929 -0.573105 -1.890033 7 6 0 1.671999 0.705692 -1.837560 8 1 0 -5.062830 -4.174595 -1.838129 9 6 0 -5.693317 -3.298768 -1.753442 10 6 0 -7.222178 -1.012713 -1.537768 11 6 0 -7.093565 -3.436405 -1.697794 12 6 0 -5.042960 -2.067252 -1.705047 13 6 0 -5.835817 -0.881408 -1.593180 14 6 0 -7.883755 -2.254856 -1.586323 15 1 0 -7.791415 -0.095802 -1.453286 16 6 0 -7.741145 -4.744198 -1.751167 17 6 0 -8.997302 -7.278740 -1.854554 18 6 0 -6.985276 -5.938960 -1.861900 19 6 0 -9.151891 -4.836176 -1.692133 20 6 0 -9.745707 -6.122513 -1.746615 21 6 0 -7.577380 -7.184988 -1.913897 22 1 0 -5.907445 -5.883145 -1.907922 23 1 0 -10.821189 -6.214401 -1.702994 24 6 0 -9.962188 -3.624791 -1.577840 25 6 0 -11.533171 -1.273796 -1.356100 26 6 0 -11.377446 -3.683541 -1.516486 27 6 0 -9.339420 -2.355255 -1.525759 28 6 0 -10.155834 -1.200972 -1.414815 29 6 0 -12.161041 -2.550901 -1.408428 30 1 0 -11.872174 -4.643067 -1.554744 31 1 0 -9.693044 -0.225664 -1.374085 32 6 0 -3.623887 -2.010865 -1.766727 33 6 0 -2.408754 -1.991609 -1.821388 34 6 0 -5.239081 0.407582 -1.538664 35 6 0 -4.743970 1.518003 -1.490829 36 6 0 -4.116900 2.796800 -1.438356 37 6 0 -2.863455 5.303606 -1.336609 38 6 0 -4.892520 3.971652 -1.327981 39 6 0 -2.720469 2.886742 -1.496861 40 6 0 -2.085570 4.141401 -1.446284 41 6 0 -4.260405 5.216524 -1.277898 42 1 0 -5.970495 3.882838 -1.284051 43 1 0 -2.126317 1.986223 -1.581447 44 1 0 -2.396994 6.281556 -1.295879 45 1 0 -0.945654 0.237472 -1.746942 46 1 0 -0.674977 -4.057861 -2.032510 47 1 0 2.898524 -1.659143 -2.044338 48 6 0 2.167110 1.816113 -1.789725 49 6 0 -0.663217 4.215304 -1.507001 50 6 0 0.551916 4.234560 -1.561662 51 6 0 2.763846 3.105104 -1.735209 52 6 0 4.021594 5.660100 -1.630595 53 6 0 1.970989 4.290947 -1.623342 54 6 0 4.150207 3.236408 -1.790621 55 6 0 4.811784 4.478551 -1.742066 56 6 0 2.621346 5.522463 -1.574947 57 1 0 4.719444 2.319497 -1.875103 58 1 0 1.990859 6.398290 -1.490260 59 6 0 6.267450 4.578950 -1.802630 60 6 0 9.089070 4.774596 -1.919961 61 6 0 6.890217 5.848486 -1.750549 62 6 0 7.083863 3.424667 -1.913574 63 6 0 8.461200 3.497491 -1.972289 64 6 0 8.305475 5.907236 -1.811903 65 1 0 6.621073 2.449360 -1.954305 66 1 0 8.800203 6.866762 -1.773645 67 6 0 4.669174 6.967893 -1.577222 68 6 0 5.925331 9.502435 -1.473835 69 6 0 3.913305 8.162655 -1.466489 70 6 0 6.079920 7.059871 -1.636256 71 6 0 6.673736 8.346208 -1.581775 72 6 0 4.505409 9.408683 -1.414492 73 1 0 2.835474 8.106840 -1.420467 74 1 0 7.749218 8.438096 -1.625395 75 8 0 10.447771 4.758579 -1.983468 76 8 0 9.305369 2.435270 -2.078655 77 6 0 8.747727 1.124479 -2.136355 78 1 0 8.074352 1.043307 -3.002092 79 1 0 8.155857 0.930623 -1.229916 80 6 0 9.901700 0.143526 -2.251802 81 1 0 10.566869 0.228642 -1.386968 82 1 0 10.485504 0.341133 -3.156103 83 1 0 9.520785 -0.882443 -2.299520 84 6 0 11.148448 5.999014 -1.936820 85 1 0 10.911566 6.525836 -1.000835 86 1 0 10.830057 6.638526 -2.773106 87 6 0 12.632658 5.688602 -2.024819 88 1 0 13.214048 6.616473 -1.992559 89 1 0 12.861733 5.165907 -2.958575 90 1 0 12.943096 5.053420 -1.189500 91 8 0 3.846128 10.593904 -1.308808 92 8 0 6.428568 10.764960 -1.416702 93 6 0 2.421285 10.578130 -1.244281 94 1 0 2.093992 9.989283 -0.375153 95 1 0 2.012490 10.101964 -2.147273 96 6 0 7.841876 10.941481 -1.470478 97 1 0 8.234993 10.519487 -2.407029 98 1 0 8.316506 10.406791 -0.634668 99 6 0 8.118722 12.432720 -1.388390 100 1 0 9.197691 12.618197 -1.426220 101 1 0 7.726360 12.845902 -0.454109 102 1 0 7.645000 12.958386 -2.223142 103 6 0 1.954493 12.019025 -1.131193 104 1 0 2.363647 12.486452 -0.230199 105 1 0 0.861057 12.057145 -1.078480 106 1 0 2.282275 12.598952 -1.999483 107 8 0 -6.918099 -8.370209 -2.019581 108 8 0 -9.500539 -8.541265 -1.911687 109 8 0 -12.377340 -0.211575 -1.249734 110 8 0 -13.519742 -2.534884 -1.344921 111 6 0 -14.220419 -3.775319 -1.391569 112 1 0 -13.902028 -4.414831 -0.555283 113 1 0 -13.983537 -4.302141 -2.327554 114 6 0 -11.819698 1.099216 -1.192034 115 1 0 -11.146323 1.180388 -0.326297 116 1 0 -11.227828 1.293073 -2.098473 117 6 0 -15.704629 -3.464907 -1.303570 118 1 0 -15.933704 -2.942212 -0.369814 119 1 0 -16.286019 -4.392778 -1.335830 120 1 0 -16.015067 -2.829725 -2.138889 121 6 0 -12.973670 2.080169 -1.076587 122 1 0 -12.592756 3.106138 -1.028869 123 1 0 -13.557475 1.882562 -0.172287 124 1 0 -13.638840 1.995053 -1.941422 125 6 0 -10.913847 -8.717786 -1.857911 126 1 0 -11.388477 -8.183096 -2.693721 127 1 0 -11.306964 -8.295792 -0.921360 128 6 0 -11.190693 -10.209025 -1.939999 129 1 0 -10.798331 -10.622207 -2.874280 130 1 0 -12.269662 -10.394502 -1.902169 131 1 0 -10.716971 -10.734691 -1.105247 132 6 0 -5.493256 -8.354435 -2.084109 133 1 0 -5.084461 -7.878269 -1.181116 134 1 0 -5.165963 -7.765588 -2.953236 135 6 0 -5.026464 -9.795330 -2.197197 136 1 0 -3.933028 -9.833450 -2.249909 137 1 0 -5.435618 -10.262757 -3.098191 138 1 0 -5.354246 -10.375257 -1.328906 139 8 0 1.842717 -4.185778 -2.156437 140 8 0 -4.914688 6.409473 -1.171952 141 6 0 -6.340346 6.410227 -1.106336 142 1 0 -6.674047 5.826172 -0.236652 143 1 0 -6.755545 5.938848 -2.008688 144 6 0 -6.790940 7.856317 -0.993663 145 1 0 -6.376526 8.319849 -0.092956 146 1 0 -7.883802 7.907353 -0.940155 147 1 0 -6.457917 8.432375 -1.862643 148 6 0 3.268375 -4.186532 -2.222053 149 1 0 3.602076 -3.602477 -3.091738 150 1 0 3.683574 -3.715153 -1.319701 151 6 0 3.718969 -5.632622 -2.334726 152 1 0 4.811831 -5.683658 -2.388234 153 1 0 3.304555 -6.096154 -3.235433 154 1 0 3.385946 -6.208680 -1.465746 155 6 0 2.485322 0.804893 1.742409 156 6 0 3.888785 0.886078 1.683024 157 6 0 4.509277 2.143138 1.734417 158 6 0 3.738841 3.308015 1.843919 159 6 0 2.345248 3.229340 1.903010 160 6 0 1.712665 1.967883 1.851894 161 6 0 0.292174 1.867795 1.910860 162 1 0 7.873118 -1.506695 1.347634 163 6 0 7.427548 -2.492316 1.305455 164 6 0 6.206426 -4.963881 1.204462 165 6 0 8.243450 -3.634641 1.195296 166 6 0 6.036458 -2.548496 1.365861 167 6 0 5.402922 -3.830389 1.313489 168 6 0 7.612309 -4.912068 1.143097 169 1 0 5.694771 -5.917154 1.167379 170 6 0 9.699280 -3.537726 1.134502 171 6 0 12.521284 -3.350880 1.016594 172 6 0 10.358947 -2.283353 1.183923 173 6 0 10.480823 -4.712079 1.023886 174 6 0 11.891308 -4.579431 0.967450 175 6 0 11.733638 -2.169480 1.127939 176 1 0 9.774369 -1.378865 1.268320 177 1 0 12.505988 -5.463759 0.882950 178 6 0 9.833823 -6.021897 0.970358 179 6 0 8.577360 -8.562540 0.866597 180 6 0 10.588807 -7.216850 0.859654 181 6 0 8.423499 -6.121053 1.028916 182 6 0 7.829041 -7.407467 0.974459 183 6 0 9.996783 -8.463995 0.807582 184 1 0 11.666698 -7.162702 0.813523 185 1 0 6.753357 -7.497179 1.018227 186 6 0 5.281625 -1.349054 1.476844 187 6 0 4.660434 -0.307401 1.571647 188 6 0 3.988684 -3.961845 1.370174 189 6 0 2.779797 -4.091490 1.417529 190 6 0 1.359306 -4.191578 1.476495 191 6 0 -1.437306 -4.366833 1.593972 192 6 0 0.726723 -5.453035 1.425379 193 6 0 0.586649 -3.028588 1.585980 194 6 0 -0.816814 -3.109773 1.645365 195 6 0 -0.666870 -5.531710 1.484470 196 1 0 1.339979 -6.341065 1.340709 197 1 0 1.071698 -2.061996 1.625133 198 1 0 -2.517107 -4.454697 1.638047 199 1 0 2.000273 -0.161699 1.703257 200 1 0 5.589078 2.231002 1.690342 201 1 0 1.731992 4.117370 1.987680 202 6 0 -0.916713 1.738150 1.958216 203 6 0 -1.588463 -1.916294 1.756742 204 6 0 -2.209654 -0.874642 1.851545 205 6 0 -2.330951 1.606694 2.014900 206 6 0 -5.171479 1.410945 2.133093 207 6 0 -2.964487 0.324801 1.962528 208 6 0 -3.134455 2.740186 2.123928 209 6 0 -4.540338 2.688373 2.185292 210 6 0 -4.355577 0.268621 2.022934 211 1 0 -2.622800 3.693459 2.161010 212 1 0 -4.801147 -0.717000 1.980756 213 6 0 -5.351528 3.897358 2.299473 214 6 0 -6.924812 6.240299 2.520807 215 6 0 -6.761852 3.798202 2.358031 216 6 0 -4.757070 5.183772 2.353930 217 6 0 -5.505389 6.338845 2.461792 218 6 0 -7.516836 4.993155 2.468735 219 1 0 -3.681386 5.273484 2.310162 220 1 0 -8.594727 4.939007 2.514866 221 6 0 -6.627309 1.314031 2.193887 222 6 0 -9.449313 1.127185 2.311795 223 6 0 -7.286976 0.059658 2.144467 224 6 0 -7.408852 2.488384 2.304503 225 6 0 -8.819337 2.355736 2.360939 226 6 0 -8.661667 -0.054215 2.200450 227 1 0 -6.702398 -0.844830 2.060069 228 1 0 -9.434017 3.240064 2.445439 229 8 0 -7.586848 7.423893 2.626514 230 8 0 -5.004543 7.603010 2.519139 231 6 0 -3.590856 7.779245 2.465327 232 1 0 -3.197688 7.357348 1.528874 233 1 0 -3.116183 7.244664 3.301050 234 6 0 -3.314578 9.270612 2.547450 235 1 0 -3.707103 9.683633 3.481779 236 1 0 -3.788468 9.796124 1.712645 237 1 0 -2.235709 9.456620 2.509658 238 6 0 -9.010703 7.406767 2.690911 239 1 0 -9.337356 6.817156 3.560036 240 1 0 -9.418865 6.929846 1.787765 241 6 0 -9.479976 8.846891 2.804064 242 1 0 -10.573539 8.883630 2.856694 243 1 0 -9.152995 9.427458 1.935956 244 1 0 -9.071632 9.314971 3.705031 245 8 0 -9.361114 -1.220227 2.158478 246 8 0 -10.794096 0.928134 2.360987 247 6 0 -8.638616 -2.445070 2.047367 248 1 0 -7.953163 -2.552243 2.900544 249 1 0 -8.034665 -2.439562 1.128424 250 6 0 -11.650201 2.062217 2.472471 251 1 0 -11.492143 2.734330 1.616300 252 1 0 -11.410629 2.621635 3.388661 253 6 0 -13.080622 1.552360 2.505839 254 1 0 -13.778166 2.392673 2.591352 255 1 0 -13.231440 0.885554 3.360340 256 1 0 -13.312801 0.998038 1.591307 257 6 0 -9.655455 -3.573022 2.022412 258 1 0 -10.252029 -3.573636 2.939901 259 1 0 -9.144543 -4.538216 1.937543 260 1 0 -10.333401 -3.461136 1.170616 261 8 0 12.433085 -1.003468 1.169911 262 8 0 13.866067 -3.151829 0.967402 263 8 0 8.076514 -9.826705 0.809250 264 8 0 10.658819 -9.647588 0.701875 265 6 0 12.082674 -9.630462 0.637479 266 1 0 12.490836 -9.153541 1.540624 267 1 0 12.409327 -9.040851 -0.231647 268 6 0 6.662827 -10.002940 0.863062 269 1 0 6.269659 -9.581043 1.799515 270 1 0 6.188154 -9.468359 0.027340 271 6 0 12.551947 -11.070586 0.524326 272 1 0 12.224966 -11.651153 1.392433 273 1 0 13.645510 -11.107325 0.471695 274 1 0 12.143603 -11.538667 -0.376642 275 6 0 6.386549 -11.494307 0.780939 276 1 0 5.307680 -11.680316 0.818731 277 1 0 6.860439 -12.019819 1.615745 278 1 0 6.779074 -11.907328 -0.153390 279 6 0 14.722172 -4.285912 0.855918 280 1 0 14.482600 -4.845330 -0.060272 281 1 0 14.564113 -4.958025 1.712089 282 6 0 16.152593 -3.776055 0.822550 283 1 0 16.303411 -3.109249 -0.031951 284 1 0 16.850137 -4.616368 0.737037 285 1 0 16.384772 -3.221733 1.737082 286 6 0 11.710587 0.221375 1.281022 287 1 0 11.106636 0.215867 2.199965 288 1 0 11.025134 0.328548 0.427845 289 6 0 12.727426 1.349327 1.305977 290 1 0 12.216514 2.314521 1.390847 291 1 0 13.324000 1.349941 0.388489 292 1 0 13.405372 1.237440 2.157773 293 8 0 4.447474 4.473585 1.885441 294 8 0 -1.375503 -6.697280 1.442948 295 6 0 -0.666927 -7.931135 1.331905 296 1 0 0.017560 -8.046254 2.184578 297 1 0 -0.063939 -7.933579 0.412542 298 6 0 -1.696328 -9.047683 1.308252 299 1 0 -2.292138 -9.041816 2.226321 300 1 0 -1.196897 -10.018872 1.223530 301 1 0 -2.373529 -8.929290 0.456633 302 6 0 3.738898 5.707440 1.996485 303 1 0 3.054411 5.822559 1.143811 304 1 0 3.135910 5.709884 2.915847 305 6 0 4.768299 6.823988 2.020137 306 1 0 4.268868 7.795177 2.104860 307 1 0 5.364109 6.818120 1.102069 308 1 0 5.445500 6.705595 2.871756 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta -75 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032086 -0.318288 -1.824554 2 6 0 -0.355632 -1.669687 -1.881310 3 6 0 0.627369 -2.664966 -1.986097 4 6 0 1.983542 -2.317098 -2.033869 5 6 0 2.370367 -0.975834 -1.977638 6 6 0 1.387210 0.032292 -1.872121 7 6 0 1.762694 1.405925 -1.813507 8 1 0 -3.936197 -4.651667 -1.871242 9 6 0 -4.720485 -3.909949 -1.790583 10 6 0 -6.652830 -1.952003 -1.584515 11 6 0 -6.070385 -4.308086 -1.745949 12 6 0 -4.313223 -2.578376 -1.735912 13 6 0 -5.315383 -1.562692 -1.629027 14 6 0 -7.069116 -3.296119 -1.639443 15 1 0 -7.384668 -1.158434 -1.503544 16 6 0 -6.460564 -5.714046 -1.805652 17 6 0 -7.217851 -8.439053 -1.921315 18 6 0 -5.493068 -6.745435 -1.911700 19 6 0 -7.829371 -6.069315 -1.757668 20 6 0 -8.170762 -7.444107 -1.818041 21 6 0 -5.840363 -8.080320 -1.969534 22 1 0 -4.444559 -6.488203 -1.949294 23 1 0 -9.210176 -7.736325 -1.782866 24 6 0 -8.853473 -5.031824 -1.648467 25 6 0 -10.839425 -3.018012 -1.436595 26 6 0 -10.232964 -5.355307 -1.598165 27 6 0 -8.480473 -3.668093 -1.590286 28 6 0 -9.499839 -2.687828 -1.484538 29 6 0 -11.216013 -4.390134 -1.495069 30 1 0 -10.538496 -6.390539 -1.641220 31 1 0 -9.228658 -1.643095 -1.439244 32 6 0 -2.929538 -2.256497 -1.786512 33 6 0 -1.739244 -2.009383 -1.831715 34 6 0 -4.971622 -0.184745 -1.568595 35 6 0 -4.694109 0.998749 -1.515810 36 6 0 -4.318625 2.372382 -1.457196 37 6 0 -3.558783 5.069640 -1.343221 38 6 0 -5.301781 3.380508 -1.351679 39 6 0 -2.963501 2.722962 -1.504764 40 6 0 -2.575783 4.074361 -1.448007 41 6 0 -4.914957 4.721772 -1.295448 42 1 0 -6.344222 3.090841 -1.316210 43 1 0 -2.210267 1.950171 -1.585628 44 1 0 -3.284493 6.117658 -1.297896 45 1 0 -0.721147 0.454503 -1.743689 46 1 0 0.353079 -3.712985 -2.031422 47 1 0 3.412808 -0.686168 -2.013107 48 6 0 2.040208 2.589419 -1.760723 49 6 0 -1.192170 4.414057 -1.497602 50 6 0 -0.001877 4.661171 -1.542805 51 6 0 2.383969 3.967366 -1.700291 52 6 0 3.138971 6.712760 -1.583368 53 6 0 1.381809 4.983049 -1.593405 54 6 0 3.721416 4.356677 -1.744802 55 6 0 4.137701 5.700793 -1.689874 56 6 0 1.789070 6.314623 -1.538734 57 1 0 4.453254 3.563108 -1.825773 58 1 0 1.004783 7.056341 -1.458075 59 6 0 5.549059 6.072767 -1.739031 60 6 0 8.284599 6.794808 -1.834248 61 6 0 5.922058 7.436498 -1.680850 62 6 0 6.568425 5.092502 -1.844779 63 6 0 7.908010 5.422686 -1.892722 64 6 0 7.301550 7.759981 -1.731152 65 1 0 6.297243 4.047769 -1.890074 66 1 0 7.607082 8.795213 -1.688097 67 6 0 3.529150 8.118720 -1.523665 68 6 0 4.286437 10.843727 -1.408002 69 6 0 2.561653 9.150109 -1.417617 70 6 0 4.897957 8.473988 -1.571649 71 6 0 5.239348 9.848781 -1.511276 72 6 0 2.908948 10.484994 -1.359783 73 1 0 1.513144 8.892877 -1.380023 74 1 0 6.278761 10.140999 -1.546451 75 8 0 9.622591 7.034243 -1.887216 76 8 0 8.937324 4.538045 -1.993586 77 6 0 8.636076 3.146030 -2.056920 78 1 0 7.996368 2.942024 -2.927941 79 1 0 8.084384 2.842324 -1.155299 80 6 0 9.954491 2.399381 -2.164377 81 1 0 10.585407 2.605723 -1.294318 82 1 0 10.497541 2.705252 -3.063919 83 1 0 9.773289 1.320271 -2.216073 84 6 0 10.077615 8.384025 -1.833893 85 1 0 9.739099 8.854743 -0.899252 86 1 0 9.651078 8.954448 -2.671990 87 6 0 11.594323 8.357914 -1.910670 88 1 0 11.990959 9.378335 -1.872972 89 1 0 11.924380 7.889778 -2.843139 90 1 0 12.012242 7.790253 -1.073598 91 8 0 2.038149 11.525151 -1.258043 92 8 0 4.543312 12.178125 -1.345706 93 6 0 0.641152 11.242073 -1.204599 94 1 0 0.423746 10.600147 -0.338627 95 1 0 0.335732 10.699844 -2.111213 96 6 0 5.898726 12.616901 -1.388327 97 1 0 6.371024 12.278472 -2.322216 98 1 0 6.459050 12.178762 -0.549388 99 6 0 5.890125 14.133394 -1.302607 100 1 0 6.915353 14.518177 -1.331871 101 1 0 5.420240 14.463315 -0.370991 102 1 0 5.332380 14.562838 -2.140490 103 6 0 -0.088630 12.569470 -1.093706 104 1 0 0.218798 13.103188 -0.189097 105 1 0 -1.170148 12.401559 -1.049450 106 1 0 0.130925 13.202725 -1.958847 107 8 0 -4.969563 -9.120478 -2.071274 108 8 0 -7.474726 -9.773451 -1.983611 109 8 0 -11.868738 -2.133371 -1.335731 110 8 0 -12.554006 -4.629569 -1.442101 111 6 0 -13.009029 -5.979351 -1.495424 112 1 0 -12.582492 -6.549775 -0.657327 113 1 0 -12.670514 -6.450069 -2.430065 114 6 0 -11.567490 -0.741356 -1.272397 115 1 0 -10.927782 -0.537350 -0.401376 116 1 0 -11.015799 -0.437650 -2.174018 117 6 0 -14.525737 -5.953240 -1.418647 118 1 0 -14.855794 -5.485105 -0.486178 119 1 0 -14.922374 -6.973661 -1.456345 120 1 0 -14.943657 -5.385579 -2.255719 121 6 0 -12.885906 0.005292 -1.164940 122 1 0 -12.704704 1.084403 -1.113244 123 1 0 -13.428956 -0.300578 -0.265398 124 1 0 -13.516821 -0.201049 -2.034999 125 6 0 -8.830141 -10.212227 -1.940990 126 1 0 -9.390464 -9.774088 -2.779929 127 1 0 -9.302438 -9.873798 -1.007101 128 6 0 -8.821539 -11.728720 -2.026710 129 1 0 -8.351655 -12.058641 -2.958326 130 1 0 -9.846767 -12.113504 -1.997446 131 1 0 -8.263794 -12.158164 -1.188827 132 6 0 -3.572566 -8.837399 -2.124718 133 1 0 -3.267146 -8.295170 -1.218104 134 1 0 -3.355160 -8.195473 -2.990690 135 6 0 -2.842784 -10.164796 -2.235611 136 1 0 -1.761266 -9.996885 -2.279867 137 1 0 -3.150212 -10.698515 -3.140220 138 1 0 -3.062339 -10.798052 -1.370470 139 8 0 2.850884 -3.365784 -2.135917 140 8 0 -5.782298 5.770457 -1.193400 141 6 0 -7.183207 5.503458 -1.138858 142 1 0 -7.407811 4.865035 -0.272374 143 1 0 -7.495821 4.964727 -2.044876 144 6 0 -7.898052 6.838999 -1.028249 145 1 0 -7.584724 7.369879 -0.123889 146 1 0 -8.981437 6.683880 -0.983180 147 1 0 -7.672617 7.469439 -1.894042 148 6 0 4.251793 -3.098784 -2.190459 149 1 0 4.476396 -2.460361 -3.056944 150 1 0 4.564406 -2.560053 -1.284441 151 6 0 4.966637 -4.434325 -2.301068 152 1 0 6.050022 -4.279206 -2.346137 153 1 0 4.653310 -4.965205 -3.205428 154 1 0 4.741203 -5.064765 -1.435275 155 6 0 2.551406 0.641580 1.714459 156 6 0 3.956523 0.620605 1.643511 157 6 0 4.666452 1.830058 1.676285 158 6 0 3.982963 3.048600 1.778758 159 6 0 2.587869 3.071362 1.849308 160 6 0 1.865566 1.858399 1.816951 161 6 0 0.442100 1.861747 1.887819 162 1 0 7.754995 -2.056952 1.304311 163 6 0 7.239177 -3.008220 1.276420 164 6 0 5.842211 -5.386101 1.212043 165 6 0 7.969632 -4.207559 1.172696 166 6 0 5.848212 -2.963190 1.348018 167 6 0 5.123475 -4.196479 1.314639 168 6 0 7.247607 -5.436565 1.139423 169 1 0 5.262857 -6.300284 1.189393 170 6 0 9.428100 -4.216642 1.099768 171 6 0 12.255144 -4.235260 0.958350 172 6 0 10.176891 -3.012716 1.130302 173 6 0 10.121975 -5.445447 0.996203 174 6 0 11.537830 -5.415572 0.927582 175 6 0 11.555697 -2.998978 1.062613 176 1 0 9.659783 -2.067551 1.209137 177 1 0 12.086414 -6.342805 0.848193 178 6 0 9.381785 -6.705626 0.962079 179 6 0 7.944568 -9.149878 0.895967 180 6 0 10.047684 -7.953061 0.858855 181 6 0 7.968523 -6.702088 1.032450 182 6 0 7.282416 -7.942729 0.996739 183 6 0 9.366857 -9.154688 0.825076 184 1 0 11.126249 -7.977358 0.803934 185 1 0 6.203469 -7.954086 1.049673 186 6 0 5.182789 -1.711286 1.451470 187 6 0 4.639143 -0.626569 1.539472 188 6 0 3.703964 -4.224891 1.383524 189 6 0 2.489315 -4.266421 1.441499 190 6 0 1.065848 -4.263073 1.512366 191 6 0 -1.735038 -4.234732 1.653032 192 6 0 0.343545 -5.476036 1.480009 193 6 0 0.380008 -3.046254 1.614858 194 6 0 -1.025108 -3.025279 1.685806 195 6 0 -1.051549 -5.453274 1.550559 196 1 0 0.890440 -6.406860 1.400501 197 1 0 0.933805 -2.116844 1.639634 198 1 0 -2.817956 -4.243945 1.706283 199 1 0 1.997610 -0.287830 1.689683 200 1 0 5.749370 1.839271 1.623034 201 1 0 2.040975 4.002186 1.928816 202 6 0 -0.772550 1.820217 1.945794 203 6 0 -1.707729 -1.778105 1.789845 204 6 0 -2.251375 -0.693388 1.877847 205 6 0 -2.192060 1.791805 2.014678 206 6 0 -5.038218 1.802885 2.156621 207 6 0 -2.916798 0.558516 1.981299 208 6 0 -2.910797 2.981427 2.117274 209 6 0 -4.316193 3.031891 2.189894 210 6 0 -4.307763 0.603546 2.052897 211 1 0 -2.331443 3.895610 2.139924 212 1 0 -4.823581 -0.347722 2.025006 213 6 0 -5.037109 4.297414 2.296867 214 6 0 -6.435443 6.750014 2.504241 215 6 0 -6.450371 4.300952 2.367239 216 6 0 -4.351002 5.538055 2.332578 217 6 0 -5.013153 6.745204 2.433350 218 6 0 -7.116269 5.548387 2.470462 219 1 0 -3.272054 5.549412 2.279644 220 1 0 -8.194834 5.572684 2.525383 221 6 0 -6.496686 1.811968 2.229549 222 6 0 -9.323729 1.830586 2.370967 223 6 0 -7.245477 0.608042 2.199015 224 6 0 -7.190560 3.040773 2.333114 225 6 0 -8.606416 3.010898 2.401735 226 6 0 -8.624283 0.594304 2.266704 227 1 0 -6.728369 -0.337123 2.120180 228 1 0 -9.154999 3.938131 2.481125 229 8 0 -7.009500 7.979356 2.601887 230 8 0 -4.421992 7.970445 2.472909 231 6 0 -2.999778 8.043586 2.406406 232 1 0 -2.645918 7.584617 1.471712 233 1 0 -2.557901 7.484918 3.244354 234 6 0 -2.616001 9.511895 2.469933 235 1 0 -2.969878 9.961943 3.402597 236 1 0 -3.057744 10.061472 1.632997 237 1 0 -1.526883 9.619124 2.421887 238 6 0 -8.430293 8.065744 2.677293 239 1 0 -8.791316 7.510393 3.555342 240 1 0 -8.879337 7.610098 1.782604 241 6 0 -8.793536 9.537095 2.778083 242 1 0 -9.881124 9.653236 2.838617 243 1 0 -8.432829 10.083414 1.901149 244 1 0 -8.344966 9.983889 3.670690 245 8 0 -9.406314 -0.518545 2.242944 246 8 0 -10.678905 1.729666 2.432579 247 6 0 -8.774974 -1.793449 2.139891 248 1 0 -8.091907 -1.940882 2.988964 249 1 0 -8.179921 -1.841186 1.216378 250 6 0 -11.450041 2.923701 2.538025 251 1 0 -11.251110 3.573642 1.673299 252 1 0 -11.163085 3.473932 3.446127 253 6 0 -12.913174 2.518819 2.587901 254 1 0 -13.547567 3.408148 2.669420 255 1 0 -13.104514 1.873631 3.450844 256 1 0 -13.192375 1.973154 1.681345 257 6 0 -9.870674 -2.845248 2.135138 258 1 0 -10.458029 -2.793178 3.057087 259 1 0 -9.431419 -3.845644 2.057062 260 1 0 -10.545902 -2.693640 1.287336 261 8 0 12.337729 -1.886129 1.086373 262 8 0 13.610320 -4.134340 0.896738 263 8 0 7.353407 -10.375119 0.856408 264 8 0 9.940914 -10.384030 0.727430 265 6 0 11.361707 -10.470418 0.652025 266 1 0 11.810752 -10.014772 1.546713 267 1 0 11.722730 -9.915066 -0.226024 268 6 0 5.931192 -10.448260 0.922911 269 1 0 5.577332 -9.989291 1.857605 270 1 0 5.489315 -9.889591 0.084963 271 6 0 11.724950 -11.941769 0.551234 272 1 0 11.364244 -12.488088 1.428168 273 1 0 12.812538 -12.057910 0.490701 274 1 0 11.276381 -12.388562 -0.341373 275 6 0 5.547416 -11.916568 0.859384 276 1 0 4.458297 -12.023798 0.907430 277 1 0 5.989158 -12.466146 1.696320 278 1 0 5.901293 -12.366617 -0.073280 279 6 0 14.381455 -5.328375 0.791292 280 1 0 14.094499 -5.878606 -0.116809 281 1 0 14.182525 -5.978316 1.656018 282 6 0 15.844588 -4.923493 0.741416 283 1 0 16.035929 -4.278305 -0.121527 284 1 0 16.478981 -5.812822 0.659897 285 1 0 16.123789 -4.377828 1.647972 286 6 0 11.706389 -0.611225 1.189426 287 1 0 11.111336 -0.563488 2.112939 288 1 0 11.023322 -0.463792 0.340353 289 6 0 12.802088 0.440574 1.194179 290 1 0 12.362833 1.440970 1.272255 291 1 0 13.389443 0.388504 0.272230 292 1 0 13.477316 0.288967 2.041981 293 8 0 4.774121 4.160340 1.802003 294 8 0 -1.842706 -6.565014 1.527314 295 6 0 -1.225901 -7.847900 1.424534 296 1 0 -0.544375 -8.003194 2.273200 297 1 0 -0.632385 -7.903502 0.500697 298 6 0 -2.333296 -8.887405 1.421054 299 1 0 -2.919417 -8.828920 2.343504 300 1 0 -1.905923 -9.892949 1.343278 301 1 0 -3.007310 -8.729360 0.573351 302 6 0 4.157315 5.443226 1.904783 303 1 0 3.475790 5.598520 1.056117 304 1 0 3.563799 5.498828 2.828620 305 6 0 5.264710 6.482731 1.908263 306 1 0 4.837337 7.488275 1.986039 307 1 0 5.850832 6.424246 0.985813 308 1 0 5.938725 6.324686 2.755966 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta 15 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584645 -2.134809 1.728584 2 6 0 -0.285749 -2.672754 1.786110 3 6 0 -0.116059 -4.065241 1.792188 4 6 0 -1.229780 -4.913503 1.741438 5 6 0 -2.520185 -4.381175 1.684285 6 6 0 -2.699839 -2.980557 1.677771 7 6 0 -4.008560 -2.419144 1.619830 8 1 0 4.270809 -1.719569 1.991004 9 6 0 4.176433 -0.641217 1.987955 10 6 0 3.841717 2.096993 1.975958 11 6 0 5.325633 0.170781 2.040252 12 6 0 2.880940 -0.130981 1.930550 13 6 0 2.707156 1.289272 1.924320 14 6 0 5.152631 1.586026 2.034052 15 1 0 3.674197 3.166475 1.969626 16 6 0 6.668787 -0.399243 2.099724 17 6 0 9.272715 -1.503231 2.215021 18 6 0 6.876374 -1.802063 2.107485 19 6 0 7.796141 0.454329 2.151089 20 6 0 9.084621 -0.134584 2.208094 21 6 0 8.137262 -2.361461 2.163288 22 1 0 6.024492 -2.465193 2.068651 23 1 0 9.958261 0.499592 2.247870 24 6 0 7.618888 1.905410 2.144737 25 6 0 7.273673 4.720549 2.132355 26 6 0 8.727977 2.787189 2.195316 27 6 0 6.319464 2.462602 2.087208 28 6 0 6.184092 3.874289 2.082687 29 6 0 8.581895 4.160945 2.190275 30 1 0 9.728277 2.381792 2.239628 31 1 0 5.197660 4.312587 2.039032 32 6 0 1.770506 -1.017054 1.879906 33 6 0 0.838594 -1.797846 1.837364 34 6 0 1.414735 1.878290 1.867139 35 6 0 0.315701 2.398117 1.818534 36 6 0 -0.993019 2.959530 1.760594 37 6 0 -3.576800 4.044213 1.646177 38 6 0 -1.172674 4.360148 1.754080 39 6 0 -2.108214 2.113782 1.709781 40 6 0 -3.407110 2.651726 1.652254 41 6 0 -2.463079 4.892476 1.696927 42 1 0 -0.299153 4.998292 1.793854 43 1 0 -1.970239 1.040449 1.714786 44 1 0 -4.567734 4.482117 1.602320 45 1 0 -1.722620 -1.061476 1.723578 46 1 0 0.874875 -4.503144 1.836045 47 1 0 -3.393705 -5.019319 1.644510 48 6 0 -5.107594 -1.899317 1.571226 49 6 0 -4.531453 1.776819 1.601000 50 6 0 -5.463365 0.996026 1.558458 51 6 0 -6.400014 -1.310300 1.514045 52 6 0 -9.018491 -0.191809 1.398113 53 6 0 -6.573799 0.109954 1.507814 54 6 0 -7.534576 -2.118021 1.462407 55 6 0 -8.845490 -1.607053 1.404313 56 6 0 -7.869292 0.620190 1.450410 57 1 0 -7.367056 -3.187502 1.468738 58 1 0 -7.963668 1.698542 1.447361 59 6 0 -10.012323 -2.483629 1.351156 60 6 0 -12.274754 -4.181972 1.248090 61 6 0 -11.311747 -1.926437 1.293627 62 6 0 -9.876951 -3.895317 1.355677 63 6 0 -10.966532 -4.741576 1.306010 64 6 0 -12.420836 -2.808216 1.243048 65 1 0 -8.890519 -4.333614 1.399333 66 1 0 -13.421136 -2.402819 1.198737 67 6 0 -10.361646 0.378216 1.338641 68 6 0 -12.965574 1.482203 1.223344 69 6 0 -10.569233 1.781036 1.330879 70 6 0 -11.489000 -0.475356 1.287275 71 6 0 -12.777480 0.113556 1.230270 72 6 0 -11.830121 2.340434 1.275077 73 1 0 -9.717351 2.444166 1.369713 74 1 0 -13.651120 -0.520619 1.190495 75 8 0 -13.292275 -5.083553 1.201586 76 8 0 -10.912221 -6.101466 1.306961 77 6 0 -9.635155 -6.732642 1.363409 78 1 0 -9.106534 -6.424004 2.277096 79 1 0 -9.027084 -6.422073 0.501250 80 6 0 -9.868256 -8.233565 1.351348 81 1 0 -10.393300 -8.533955 0.439356 82 1 0 -10.472614 -8.535883 2.212156 83 1 0 -8.910718 -8.763961 1.393610 84 6 0 -14.631658 -4.599477 1.142190 85 1 0 -14.762335 -3.973560 0.247274 86 1 0 -14.841789 -3.975491 2.023217 87 6 0 -15.552073 -5.806958 1.099698 88 1 0 -16.597288 -5.482348 1.053288 89 1 0 -15.418121 -6.424502 1.993164 90 1 0 -15.338810 -6.422574 0.220424 91 8 0 -12.104560 3.672776 1.264248 92 8 0 -14.169989 2.112312 1.170145 93 6 0 -11.016257 4.593491 1.313939 94 1 0 -10.350669 4.430670 0.453866 95 1 0 -10.430117 4.428739 2.229657 96 6 0 -15.354437 1.321316 1.116293 97 1 0 -15.410356 0.672793 2.002880 98 1 0 -15.330898 0.674725 0.226848 99 6 0 -16.536781 2.273444 1.064431 100 1 0 -17.474117 1.708114 1.021881 101 1 0 -16.475748 2.914643 0.179735 102 1 0 -16.555057 2.912715 1.952433 103 6 0 -11.603133 5.994143 1.289206 104 1 0 -12.183898 6.151906 0.375144 105 1 0 -10.800727 6.738879 1.325915 106 1 0 -12.263218 6.149978 2.148094 107 8 0 8.411702 -3.693803 2.174117 108 8 0 10.477130 -2.133339 2.268220 109 8 0 7.219362 6.080438 2.131404 110 8 0 9.599416 5.062525 2.236779 111 6 0 10.938799 4.578450 2.296175 112 1 0 11.148930 3.954464 1.415148 113 1 0 11.069476 3.952532 3.191090 114 6 0 5.942296 6.711615 2.074956 115 1 0 5.413675 6.402977 1.161268 116 1 0 5.334225 6.401046 2.937115 117 6 0 11.859214 5.785931 2.338667 118 1 0 11.725262 6.403475 1.445201 119 1 0 12.904429 5.461321 2.385076 120 1 0 11.645951 6.401547 3.217941 121 6 0 6.175397 8.212538 2.087017 122 1 0 5.217859 8.742934 2.044754 123 1 0 6.779755 8.514856 1.226209 124 1 0 6.700441 8.512928 2.999009 125 6 0 11.661578 -1.342344 2.322072 126 1 0 11.638039 -0.695752 3.211517 127 1 0 11.717497 -0.693820 1.435484 128 6 0 12.843922 -2.294471 2.373933 129 1 0 12.782889 -2.935670 3.258629 130 1 0 13.781258 -1.729141 2.416484 131 1 0 12.862198 -2.933742 1.485932 132 6 0 7.323398 -4.614518 2.124426 133 1 0 6.737258 -4.449766 1.208708 134 1 0 6.657810 -4.451697 2.984499 135 6 0 7.910274 -6.015170 2.149159 136 1 0 7.107868 -6.759906 2.112450 137 1 0 8.491039 -6.172933 3.063220 138 1 0 8.570359 -6.171005 1.290271 139 8 0 -0.946517 -6.248446 1.752659 140 8 0 -2.746342 6.227419 1.685706 141 6 0 -1.668204 7.161230 1.734957 142 1 0 -1.000897 7.006242 0.875011 143 1 0 -1.080340 7.004311 2.650718 144 6 0 -2.270725 8.555227 1.709516 145 1 0 -2.852920 8.706602 0.795182 146 1 0 -1.477180 9.309403 1.745839 147 1 0 -2.932259 8.704673 2.568535 148 6 0 -2.024654 -7.182257 1.703408 149 1 0 -2.691962 -7.027269 2.563353 150 1 0 -2.612519 -7.025338 0.787647 151 6 0 -1.422134 -8.576254 1.728848 152 1 0 -2.215679 -9.330431 1.692525 153 1 0 -0.839939 -8.727629 2.643183 154 1 0 -0.760600 -8.725701 0.869830 155 6 0 1.550038 -2.109194 -1.734748 156 6 0 2.665601 -2.965317 -1.685770 157 6 0 2.469469 -4.354302 -1.696056 158 6 0 1.174355 -4.885109 -1.754575 159 6 0 0.065543 -4.036612 -1.803260 160 6 0 0.254152 -2.637192 -1.793299 161 6 0 -0.864832 -1.755855 -1.842403 162 1 0 7.313410 -3.225126 -1.478113 163 6 0 7.501069 -2.159081 -1.468558 164 6 0 7.885747 0.572510 -1.448377 165 6 0 8.821075 -1.672493 -1.408973 166 6 0 6.381629 -1.330604 -1.517740 167 6 0 6.580985 0.086261 -1.507279 168 6 0 9.019893 -0.260669 -1.398542 169 1 0 8.000458 1.648938 -1.442074 170 6 0 9.971094 -2.571069 -1.358499 171 6 0 12.200880 -4.312045 -1.260634 172 6 0 9.808897 -3.979853 -1.367288 173 6 0 11.280748 -2.038665 -1.299327 174 6 0 12.373071 -2.941320 -1.251439 175 6 0 10.882198 -4.846850 -1.320212 176 1 0 8.814571 -4.399674 -1.412230 177 1 0 13.380927 -2.555102 -1.205928 178 6 0 11.484726 -0.591124 -1.288627 179 6 0 11.879153 2.217493 -1.267925 180 6 0 12.784030 -0.026743 -1.229883 181 6 0 10.373630 0.283727 -1.337385 182 6 0 10.607875 1.682367 -1.325383 183 6 0 12.998123 1.338034 -1.218820 184 1 0 13.645439 -0.677476 -1.192052 185 1 0 9.768369 2.361286 -1.362204 186 6 0 5.079915 -1.898784 -1.576595 187 6 0 3.977863 -2.411525 -1.626458 188 6 0 5.484884 0.990039 -1.555335 189 6 0 4.557691 1.776882 -1.595961 190 6 0 3.438707 2.658219 -1.645065 191 6 0 1.223390 4.375329 -1.742309 192 6 0 3.627316 4.057639 -1.635105 193 6 0 2.142821 2.130221 -1.703616 194 6 0 1.027258 2.986344 -1.752595 195 6 0 2.518504 4.906136 -1.683789 196 1 0 4.636082 4.447721 -1.589549 197 1 0 1.998575 1.057728 -1.711236 198 1 0 0.379434 5.055034 -1.779328 199 1 0 1.694284 -1.036701 -1.727128 200 1 0 3.313425 -5.034007 -1.659037 201 1 0 -0.943223 -4.426693 -1.848816 202 6 0 -1.792025 -0.969012 -1.883029 203 6 0 -0.285005 2.432552 -1.811907 204 6 0 -1.387056 1.919812 -1.861769 205 6 0 -2.888127 -0.065234 -1.931085 206 6 0 -5.128216 1.693520 -2.029392 207 6 0 -2.688770 1.351631 -1.920625 208 6 0 -4.192888 -0.551483 -1.989988 209 6 0 -5.327034 0.281696 -2.039823 210 6 0 -3.808210 2.180108 -1.969807 211 1 0 -4.307599 -1.627910 -1.996291 212 1 0 -3.620551 3.246153 -1.960252 213 6 0 -6.680771 -0.262699 -2.100980 214 6 0 -9.305265 -1.317006 -2.219545 215 6 0 -7.791867 0.612151 -2.149738 216 6 0 -6.915017 -1.661339 -2.112981 217 6 0 -8.186294 -2.196466 -2.170439 218 6 0 -9.091171 0.047770 -2.208482 219 1 0 -6.075511 -2.340259 -2.076161 220 1 0 -9.952580 0.698503 -2.246313 221 6 0 -6.278235 2.592096 -2.079866 222 6 0 -8.508022 4.333072 -2.177731 223 6 0 -6.116038 4.000880 -2.071077 224 6 0 -7.587889 2.059692 -2.139038 225 6 0 -8.680212 2.962347 -2.186926 226 6 0 -7.189339 4.867877 -2.118152 227 1 0 -5.121713 4.420702 -2.026135 228 1 0 -9.688068 2.576129 -2.232436 229 8 0 -10.521240 -1.924238 -2.274607 230 8 0 -8.485447 -3.524073 -2.185267 231 6 0 -7.415077 -4.464593 -2.138403 232 1 0 -6.825764 -4.313755 -1.222171 233 1 0 -6.746314 -4.311824 -2.998018 234 6 0 -8.028317 -5.853963 -2.167350 235 1 0 -8.612045 -5.997780 -3.081797 236 1 0 -8.691359 -5.999708 -1.308997 237 1 0 -7.240534 -6.614357 -2.132932 238 6 0 -11.689838 -1.109658 -2.326003 239 1 0 -11.653124 -0.460896 -3.213404 240 1 0 -11.732578 -0.462827 -1.437462 241 6 0 -12.891110 -2.037521 -2.380756 242 1 0 -13.816792 -1.453184 -2.421535 243 1 0 -12.922494 -2.679026 -1.494713 244 1 0 -12.843183 -2.677098 -3.267453 245 8 0 -7.109940 6.225906 -2.113123 246 8 0 -9.508491 5.253739 -2.221490 247 6 0 -5.820645 6.833281 -2.054780 248 1 0 -5.218724 6.513896 -2.917872 249 1 0 -5.298172 6.511964 -1.142081 250 6 0 -10.857115 4.796570 -2.282323 251 1 0 -11.079916 4.174315 -1.403174 252 1 0 -11.000457 4.176247 -3.179206 253 6 0 -11.753004 6.022562 -2.321071 254 1 0 -12.804585 5.719345 -2.368448 255 1 0 -11.527159 6.636399 -3.198424 256 1 0 -11.606469 6.634471 -1.425726 257 6 0 -6.025378 8.338236 -2.062303 258 1 0 -6.544468 8.651393 -2.973436 259 1 0 -5.057744 8.849701 -2.018456 260 1 0 -6.623788 8.649464 -1.200487 261 8 0 10.802799 -6.204879 -1.325242 262 8 0 13.201350 -5.232712 -1.216875 263 8 0 12.178305 3.545100 -1.253098 264 8 0 14.214099 1.945265 -1.163758 265 6 0 15.382697 1.130686 -1.112362 266 1 0 15.425437 0.483854 -2.000903 267 1 0 15.345983 0.481923 -0.224960 268 6 0 11.107936 4.485621 -1.299962 269 1 0 10.518622 4.334782 -2.216193 270 1 0 10.439172 4.332851 -0.440347 271 6 0 16.583969 2.058548 -1.057608 272 1 0 16.615353 2.700053 -1.943652 273 1 0 17.509651 1.474211 -1.016830 274 1 0 16.536042 2.698125 -0.170912 275 6 0 11.721176 5.874991 -1.271015 276 1 0 10.933393 6.635384 -1.305433 277 1 0 12.384218 6.020735 -2.129368 278 1 0 12.304904 6.018807 -0.356568 279 6 0 14.549974 -4.775543 -1.156041 280 1 0 14.693316 -4.155219 -0.259159 281 1 0 14.772774 -4.153288 -2.035191 282 6 0 15.445863 -6.001535 -1.117293 283 1 0 15.220018 -6.615372 -0.239941 284 1 0 16.497444 -5.698318 -1.069917 285 1 0 15.299327 -6.613444 -2.012639 286 6 0 9.513504 -6.812254 -1.383584 287 1 0 8.991030 -6.490937 -2.296283 288 1 0 8.911583 -6.492869 -0.520493 289 6 0 9.718237 -8.317209 -1.376062 290 1 0 8.750603 -8.828673 -1.419909 291 1 0 10.237327 -8.630366 -0.464928 292 1 0 10.316647 -8.628437 -2.237878 293 8 0 1.102806 -6.247936 -1.759259 294 8 0 2.590052 6.268963 -1.679106 295 6 0 3.872914 6.891621 -1.621034 296 1 0 4.478522 6.579356 -2.483911 297 1 0 4.399078 6.577424 -0.708205 298 6 0 3.651348 8.394201 -1.629313 299 1 0 3.129225 8.701561 -2.540790 300 1 0 4.612865 8.917080 -1.585727 301 1 0 3.049887 8.699632 -0.767437 302 6 0 -0.180055 -6.870594 -1.817330 303 1 0 -0.785663 -6.558329 -0.954453 304 1 0 -0.706219 -6.556397 -2.730160 305 6 0 0.041510 -8.373174 -1.809052 306 1 0 -0.920006 -8.896053 -1.852638 307 1 0 0.563633 -8.680534 -0.897574 308 1 0 0.642972 -8.678605 -2.670927 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta 30 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283300 -1.821236 -1.782713 2 6 0 -0.077472 -2.172144 -1.853339 3 6 0 -0.438421 -3.526923 -1.899604 4 6 0 0.546938 -4.522412 -1.875731 5 6 0 1.898523 -4.175877 -1.805626 6 6 0 2.270466 -2.814442 -1.758706 7 6 0 3.644218 -2.441675 -1.687003 8 1 0 -4.457602 -0.591344 -2.021529 9 6 0 -4.214754 0.462985 -1.987284 10 6 0 -3.503953 3.126902 -1.896262 11 6 0 -5.240269 1.427535 -2.013691 12 6 0 -2.861191 0.786939 -1.917581 13 6 0 -2.492340 2.168634 -1.870362 14 6 0 -4.872888 2.804380 -1.966646 15 1 0 -3.189901 4.162222 -1.859137 16 6 0 -6.649313 1.051058 -2.087108 17 6 0 -9.380825 0.322283 -2.229409 18 6 0 -7.049222 -0.308651 -2.135285 19 6 0 -7.647436 2.053709 -2.111416 20 6 0 -9.004954 1.650888 -2.183024 21 6 0 -8.375327 -0.686112 -2.204886 22 1 0 -6.297504 -1.084250 -2.117424 23 1 0 -9.782229 2.400867 -2.202626 24 6 0 -7.270880 3.465437 -2.063185 25 6 0 -6.539025 6.204042 -1.969559 26 6 0 -8.247009 4.493458 -2.085922 27 6 0 -5.906920 3.835325 -1.991998 28 6 0 -5.577294 5.213912 -1.946662 29 6 0 -7.912033 5.832996 -2.041190 30 1 0 -9.293729 4.232012 -2.140063 31 1 0 -4.539748 5.509868 -1.892193 32 6 0 -1.884325 -0.245521 -1.894907 33 6 0 -1.069658 -1.148792 -1.876920 34 6 0 -1.130905 2.571008 -1.798582 35 6 0 0.029441 2.931929 -1.737013 36 6 0 1.403193 3.304696 -1.665309 37 6 0 4.112080 4.017178 -1.524411 38 6 0 1.775136 4.666131 -1.618390 39 6 0 2.390359 2.311491 -1.641303 40 6 0 3.751131 2.662398 -1.570677 41 6 0 3.126721 5.012667 -1.548285 42 1 0 0.998529 5.420021 -1.637875 43 1 0 2.105031 1.268226 -1.677272 44 1 0 5.154029 4.312114 -1.469760 45 1 0 1.568628 -0.777972 -1.746744 46 1 0 -1.480370 -3.821860 -1.954256 47 1 0 2.675129 -4.929767 -1.786140 48 6 0 4.804564 -2.080754 -1.625433 49 6 0 4.743317 1.639047 -1.547096 50 6 0 5.557984 0.735775 -1.529109 51 6 0 6.165999 -1.678379 -1.553654 52 6 0 8.913928 -0.937281 -1.410325 53 6 0 6.534849 -0.296684 -1.506435 54 6 0 7.177611 -2.636648 -1.527754 55 6 0 8.546547 -2.314126 -1.457370 56 6 0 7.888412 0.027269 -1.436731 57 1 0 6.863559 -3.671968 -1.564878 58 1 0 8.131261 1.081598 -1.402487 59 6 0 9.580578 -3.345071 -1.432018 60 6 0 11.585691 -5.342742 -1.382825 61 6 0 10.944539 -2.975183 -1.360830 62 6 0 9.250952 -4.723657 -1.477354 63 6 0 10.212684 -5.713787 -1.454457 64 6 0 11.920667 -4.003203 -1.338094 65 1 0 8.213407 -5.019614 -1.531823 66 1 0 12.967388 -3.741757 -1.283953 67 6 0 10.322971 -0.560804 -1.336907 68 6 0 13.054484 0.167971 -1.194606 69 6 0 10.722880 0.798906 -1.288731 70 6 0 11.321095 -1.563455 -1.312600 71 6 0 12.678613 -1.160634 -1.240992 72 6 0 12.048986 1.176366 -1.219130 73 1 0 9.971162 1.574504 -1.306591 74 1 0 13.455888 -1.910613 -1.221390 75 8 0 12.468400 -6.377560 -1.364560 76 8 0 9.970506 -7.052431 -1.494874 77 6 0 8.618436 -7.498688 -1.567178 78 1 0 8.139591 -7.093346 -2.470465 79 1 0 8.057441 -7.132086 -0.695163 80 6 0 8.641332 -9.017140 -1.599253 81 1 0 9.117780 -9.413773 -0.697414 82 1 0 9.199789 -9.375100 -2.469670 83 1 0 7.619639 -9.408311 -1.655067 84 6 0 13.861801 -6.085642 -1.293712 85 1 0 14.076048 -5.510164 -0.381218 86 1 0 14.158203 -5.471422 -2.156616 87 6 0 14.605971 -7.409712 -1.288170 88 1 0 15.685978 -7.234522 -1.234370 89 1 0 14.389639 -7.976489 -2.198965 90 1 0 14.307632 -8.015161 -0.426769 91 8 0 12.505332 2.456957 -1.170069 92 8 0 14.334463 0.623330 -1.125440 93 6 0 11.555181 3.520616 -1.190825 94 1 0 10.871648 3.426625 -0.334560 95 1 0 10.953795 3.465363 -2.109806 96 6 0 15.397793 -0.325357 -1.096938 97 1 0 15.365194 -0.949306 -2.002129 98 1 0 15.283035 -0.988050 -0.226641 99 6 0 16.700528 0.451875 -1.019694 100 1 0 17.550416 -0.238856 -0.995440 101 1 0 16.727052 1.069337 -0.116597 102 1 0 16.809057 1.108008 -1.888751 103 6 0 12.330384 4.825140 -1.126487 104 1 0 12.925481 4.874267 -0.209355 105 1 0 11.638967 5.674607 -1.139945 106 1 0 13.007498 4.912943 -1.981761 107 8 0 -8.831674 -1.966702 -2.253947 108 8 0 -10.660805 -0.133075 -2.298575 109 8 0 -6.296847 7.542685 -1.929141 110 8 0 -8.794742 6.867815 -2.059455 111 6 0 -10.188143 6.575896 -2.130304 112 1 0 -10.484544 5.961677 -1.267400 113 1 0 -10.402390 6.000418 -3.042798 114 6 0 -4.944777 7.988942 -1.856838 115 1 0 -4.465933 7.583600 -0.953550 116 1 0 -4.383782 7.622340 -2.728852 117 6 0 -10.932313 7.899966 -2.135846 118 1 0 -10.715980 8.466743 -1.225050 119 1 0 -12.012320 7.724776 -2.189645 120 1 0 -10.633973 8.505415 -2.997246 121 6 0 -4.967673 9.507395 -1.824762 122 1 0 -3.945981 9.898565 -1.768949 123 1 0 -5.526131 9.865354 -0.954346 124 1 0 -5.444121 9.904027 -2.726602 125 6 0 -11.724134 0.815611 -2.327078 126 1 0 -11.609377 1.478304 -3.197374 127 1 0 -11.691536 1.439560 -1.421887 128 6 0 -13.026870 0.038380 -2.404321 129 1 0 -13.053393 -0.579083 -3.307419 130 1 0 -13.876757 0.729110 -2.428576 131 1 0 -13.135398 -0.617754 -1.535265 132 6 0 -7.881522 -3.030362 -2.233190 133 1 0 -7.280137 -2.975109 -1.314210 134 1 0 -7.197989 -2.936370 -3.089456 135 6 0 -8.656725 -4.334886 -2.297529 136 1 0 -7.965308 -5.184353 -2.284071 137 1 0 -9.251823 -4.384012 -3.214661 138 1 0 -9.333839 -4.422689 -1.442255 139 8 0 0.081493 -5.804343 -1.925243 140 8 0 3.592165 6.294598 -1.498773 141 6 0 2.653895 7.369800 -1.518728 142 1 0 1.969744 7.283805 -0.662358 143 1 0 2.051888 7.322541 -2.437521 144 6 0 3.443669 8.665548 -1.453907 145 1 0 4.039297 8.708145 -0.536690 146 1 0 2.762333 9.523122 -1.466721 147 1 0 4.121332 8.746831 -2.309500 148 6 0 1.019764 -6.879546 -1.905288 149 1 0 1.703915 -6.793550 -2.761657 150 1 0 1.621771 -6.832287 -0.986495 151 6 0 0.229990 -8.175293 -1.970109 152 1 0 0.911325 -9.032868 -1.957294 153 1 0 -0.365638 -8.217891 -2.887325 154 1 0 -0.447673 -8.256576 -1.114516 155 6 0 -1.283597 -2.312687 1.692491 156 6 0 -2.286066 -3.297712 1.624608 157 6 0 -1.921648 -4.652293 1.611912 158 6 0 -0.571468 -5.021824 1.666326 159 6 0 0.425234 -4.045186 1.733759 160 6 0 0.067006 -2.679336 1.746988 161 6 0 1.069789 -1.668874 1.815440 162 1 0 -6.866905 -4.119790 1.394695 163 6 0 -7.183441 -3.084657 1.402636 164 6 0 -7.899080 -0.420598 1.427655 165 6 0 -8.552921 -2.762030 1.346305 166 6 0 -6.173746 -2.126597 1.470265 167 6 0 -6.544772 -0.744738 1.483251 168 6 0 -8.922796 -1.385110 1.359236 169 1 0 -8.144491 0.633695 1.439305 170 6 0 -9.584396 -3.793367 1.276070 171 6 0 -11.584493 -5.791765 1.139909 172 6 0 -9.251236 -5.171716 1.261409 173 6 0 -10.949202 -3.424017 1.220974 174 6 0 -11.922919 -4.452397 1.153476 175 6 0 -10.210434 -6.162401 1.195404 176 1 0 -8.213130 -5.467624 1.302989 177 1 0 -12.970345 -4.191479 1.110701 178 6 0 -11.328563 -2.012278 1.234226 179 6 0 -12.063291 0.727036 1.260003 180 6 0 -12.687006 -1.609938 1.180145 181 6 0 -10.332816 -1.009211 1.302192 182 6 0 -10.736239 0.350325 1.313191 183 6 0 -13.066290 -0.281561 1.191582 184 1 0 -13.462350 -2.360285 1.127893 185 1 0 -9.986076 1.125984 1.364830 186 6 0 -4.812447 -2.532414 1.524402 187 6 0 -3.656075 -2.907453 1.569728 188 6 0 -5.567441 0.285215 1.550951 189 6 0 -4.743447 1.178620 1.608576 190 6 0 -3.740665 2.189081 1.677028 191 6 0 -1.752010 4.162039 1.812104 192 6 0 -4.098892 3.554932 1.690256 193 6 0 -2.390062 1.822433 1.731525 194 6 0 -1.387592 2.807457 1.799408 195 6 0 -3.102191 4.531570 1.757689 196 1 0 -5.147694 3.819573 1.647499 197 1 0 -2.115820 0.775631 1.721372 198 1 0 -0.997527 4.939018 1.863972 199 1 0 -1.557839 -1.265885 1.702643 200 1 0 -2.676131 -5.429272 1.560044 201 1 0 1.474035 -4.309827 1.776517 202 6 0 1.893782 -0.775469 1.873065 203 6 0 -0.017584 2.417199 1.854287 204 6 0 1.138789 2.042159 1.899613 205 6 0 2.871113 0.254484 1.940765 206 6 0 4.879262 2.271776 2.077710 207 6 0 2.500087 1.636342 1.953750 208 6 0 4.225421 -0.069657 1.996361 209 6 0 5.249137 0.894855 2.064779 210 6 0 3.509783 2.594402 2.021379 211 1 0 4.470833 -1.123949 1.984711 212 1 0 3.193246 3.629535 2.029320 213 6 0 6.659157 0.518957 2.121824 214 6 0 9.392631 -0.208693 2.232434 215 6 0 7.654904 1.522024 2.189789 216 6 0 7.062580 -0.840579 2.110825 217 6 0 8.389633 -1.217290 2.164012 218 6 0 9.013347 1.119684 2.243870 219 1 0 6.312417 -1.616239 2.059186 220 1 0 9.788692 1.870031 2.296122 221 6 0 5.910737 3.303113 2.147946 222 6 0 7.910834 5.301510 2.284106 223 6 0 5.577577 4.681462 2.162607 224 6 0 7.275543 2.933762 2.203041 225 6 0 8.249261 3.962143 2.270540 226 6 0 6.536776 5.672147 2.228611 227 1 0 4.539472 4.977369 2.121027 228 1 0 9.296686 3.701225 2.313315 229 8 0 10.673614 -0.663672 2.281782 230 8 0 8.848788 -2.498454 2.157302 231 6 0 7.901486 -3.561747 2.090264 232 1 0 7.299734 -3.468097 1.174488 233 1 0 7.217584 -3.506837 2.949790 234 6 0 8.679899 -4.866073 2.097822 235 1 0 9.275252 -4.953406 3.011913 236 1 0 9.357261 -4.914733 1.239657 237 1 0 7.991025 -5.716306 2.047392 238 6 0 11.733794 0.286564 2.351576 239 1 0 11.616528 0.910416 3.249786 240 1 0 11.698683 0.949158 1.474388 241 6 0 13.039374 -0.488387 2.395080 242 1 0 13.886620 0.203873 2.449391 243 1 0 13.150461 -1.105711 1.498332 244 1 0 13.068454 -1.144383 3.270528 245 8 0 6.291990 7.010180 2.246482 246 8 0 8.791193 6.336615 2.347432 247 6 0 4.938226 7.456401 2.193575 248 1 0 4.378370 7.050872 3.048766 249 1 0 4.460517 7.089611 1.273519 250 6 0 10.185477 6.046657 2.405623 251 1 0 10.484180 5.471702 1.516832 252 1 0 10.402021 5.432958 3.292319 253 6 0 10.924729 7.372061 2.468754 254 1 0 12.005403 7.198820 2.514980 255 1 0 10.624038 7.938321 3.355593 256 1 0 10.706042 7.976992 1.583438 257 6 0 4.957460 8.974734 2.227598 258 1 0 5.432811 9.333040 3.145935 259 1 0 3.934643 9.364826 2.188780 260 1 0 5.514827 9.371717 1.373529 261 8 0 -9.965648 -7.500434 1.177534 262 8 0 -12.464852 -6.826869 1.076584 263 8 0 -12.522447 2.008200 1.266713 264 8 0 -14.347273 0.173418 1.142234 265 6 0 -15.407453 -0.776818 1.072440 266 1 0 -15.372341 -1.439412 1.949628 267 1 0 -15.290187 -1.400670 0.174230 268 6 0 -11.575145 3.071493 1.333751 269 1 0 -10.973393 2.977843 2.249528 270 1 0 -10.891243 3.016582 0.474226 271 6 0 -16.713033 -0.001868 1.028936 272 1 0 -16.824119 0.615456 1.925684 273 1 0 -17.560279 -0.694128 0.974624 274 1 0 -16.742113 0.654128 0.153488 275 6 0 -12.353558 4.375819 1.326194 276 1 0 -11.664684 5.226051 1.376624 277 1 0 -13.030920 4.424479 2.184359 278 1 0 -12.948911 4.463152 0.412103 279 6 0 -13.859136 -6.536911 1.018392 280 1 0 -14.075680 -5.923213 0.131696 281 1 0 -14.157838 -5.961957 1.907184 282 6 0 -14.598388 -7.862315 0.955262 283 1 0 -14.297696 -8.428575 0.068423 284 1 0 -15.679062 -7.689074 0.909035 285 1 0 -14.379701 -8.467246 1.840577 286 6 0 -8.611884 -7.946655 1.230440 287 1 0 -8.134176 -7.579865 2.150496 288 1 0 -8.052028 -7.541127 0.375250 289 6 0 -8.631119 -9.464988 1.196418 290 1 0 -7.608302 -9.855080 1.235235 291 1 0 -9.106469 -9.823295 0.278080 292 1 0 -9.188486 -9.861971 2.050486 293 8 0 -0.333887 -6.365571 1.647997 294 8 0 -3.339772 5.875317 1.776018 295 6 0 -4.689019 6.337486 1.723668 296 1 0 -5.253404 5.938576 2.578752 297 1 0 -5.171260 5.977312 0.803589 298 6 0 -4.652789 7.855505 1.758470 299 1 0 -4.173720 8.208423 2.677065 300 1 0 -5.670930 8.257667 1.720133 301 1 0 -4.091685 8.247109 0.904255 302 6 0 1.015360 -6.827740 1.700347 303 1 0 1.579745 -6.428830 0.845264 304 1 0 1.497602 -6.467567 2.620426 305 6 0 0.979130 -8.345760 1.665545 306 1 0 1.997272 -8.747922 1.703883 307 1 0 0.500062 -8.698678 0.746951 308 1 0 0.418027 -8.737363 2.519760 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta 45 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963051 -1.490783 -1.807859 2 6 0 -0.433703 -1.644279 -1.880953 3 6 0 -0.982685 -2.933238 -1.952057 4 6 0 -0.148046 -4.058349 -1.950349 5 6 0 1.238995 -3.907871 -1.877831 6 6 0 1.799802 -2.613892 -1.805979 7 6 0 3.212497 -2.440617 -1.731430 8 1 0 -4.546233 0.543056 -2.005135 9 6 0 -4.156670 1.551577 -1.951441 10 6 0 -3.076149 4.085919 -1.811581 11 6 0 -5.035439 2.651795 -1.956149 12 6 0 -2.770866 1.679432 -1.879763 13 6 0 -2.210254 2.993895 -1.807214 14 6 0 -4.476968 3.961669 -1.883863 15 1 0 -2.618786 5.065500 -1.755594 16 6 0 -6.483597 2.479872 -2.032374 17 6 0 -9.290787 2.147628 -2.180095 18 6 0 -7.071845 1.191581 -2.105361 19 6 0 -7.329859 3.613886 -2.034339 20 6 0 -8.730735 3.408568 -2.109420 21 6 0 -8.438037 1.006882 -2.178047 22 1 0 -6.437395 0.317267 -2.104720 23 1 0 -9.394111 4.261172 -2.112213 24 6 0 -6.757371 4.956965 -1.960226 25 6 0 -5.645441 7.562202 -1.816397 26 6 0 -7.578270 6.112947 -1.960203 27 6 0 -5.354775 5.128785 -1.886218 28 6 0 -4.833434 6.445755 -1.815488 29 6 0 -7.057156 7.390524 -1.890844 30 1 0 -8.651469 6.003262 -2.016080 31 1 0 -3.764436 6.590888 -1.758593 32 6 0 -1.949865 0.518954 -1.879937 33 6 0 -1.271159 -0.490630 -1.881813 34 6 0 -0.805564 3.198214 -1.731983 35 6 0 0.394193 3.390142 -1.667126 36 6 0 1.806889 3.563417 -1.592577 37 6 0 4.589376 3.882762 -1.446499 38 6 0 2.367696 4.857396 -1.520725 39 6 0 2.643640 2.440307 -1.590697 40 6 0 4.040394 2.593803 -1.517604 41 6 0 3.754736 5.007873 -1.448207 42 1 0 1.705535 5.713774 -1.523330 43 1 0 2.213589 1.448778 -1.645771 44 1 0 5.662589 4.026259 -1.389456 45 1 0 1.393102 -0.499254 -1.752786 46 1 0 -2.055898 -3.076735 -2.009101 47 1 0 1.901155 -4.764250 -1.875227 48 6 0 4.412254 -2.248690 -1.666574 49 6 0 4.877849 1.440155 -1.516743 50 6 0 5.556556 0.430570 -1.518620 51 6 0 5.816945 -2.044371 -1.591342 52 6 0 8.642130 -1.702271 -1.442407 53 6 0 6.377556 -0.729908 -1.518793 54 6 0 6.682839 -3.136395 -1.586976 55 6 0 8.083659 -3.012144 -1.514694 56 6 0 7.763361 -0.602053 -1.447116 57 1 0 6.225476 -4.115976 -1.642963 58 1 0 8.152924 0.406469 -1.393422 59 6 0 8.961466 -4.179261 -1.512339 60 6 0 10.663847 -6.441000 -1.507713 61 6 0 10.364061 -4.007441 -1.438330 62 6 0 8.440125 -5.496231 -1.583068 63 6 0 9.252132 -6.612677 -1.582160 64 6 0 11.184960 -5.163423 -1.438354 65 1 0 7.371127 -5.641364 -1.639963 66 1 0 12.258160 -5.053738 -1.382477 67 6 0 10.090288 -1.530348 -1.366183 68 6 0 12.897477 -1.198104 -1.218461 69 6 0 10.678536 -0.242057 -1.293195 70 6 0 10.936549 -2.664362 -1.364218 71 6 0 12.337426 -2.459043 -1.289137 72 6 0 12.044727 -0.057357 -1.220509 73 1 0 10.044085 0.632257 -1.293836 74 1 0 13.000801 -3.311647 -1.286343 75 8 0 11.391303 -7.590412 -1.512046 76 8 0 8.823011 -7.902576 -1.647479 77 6 0 7.421383 -8.151643 -1.724105 78 1 0 7.004352 -7.665189 -2.617956 79 1 0 6.918218 -7.726392 -0.843475 80 6 0 7.229239 -9.657159 -1.785358 81 1 0 7.645130 -10.134626 -0.892779 82 1 0 7.731116 -10.073528 -2.664216 83 1 0 6.162465 -9.898748 -1.845472 84 6 0 12.812013 -7.499920 -1.439963 85 1 0 13.105856 -6.978357 -0.517276 86 1 0 13.191995 -6.917151 -2.291853 87 6 0 13.361401 -8.915781 -1.462129 88 1 0 14.455350 -8.896169 -1.408351 89 1 0 13.066724 -9.428470 -2.382944 90 1 0 12.980741 -9.489566 -0.611568 91 8 0 12.677654 1.144627 -1.148330 92 8 0 14.229026 -0.929772 -1.144572 93 6 0 11.887513 2.332170 -1.145725 94 1 0 11.197880 2.319180 -0.289289 95 1 0 11.284012 2.380381 -2.063714 96 6 0 15.147474 -2.019677 -1.137582 97 1 0 15.026599 -2.615046 -2.054463 98 1 0 14.940455 -2.676255 -0.279797 99 6 0 16.547084 -1.436144 -1.049518 100 1 0 17.290725 -2.240467 -1.041162 101 1 0 16.661027 -0.846296 -0.134835 102 1 0 16.747009 -0.785202 -1.906169 103 6 0 12.839481 3.512452 -1.058807 104 1 0 13.435889 3.459103 -0.142763 105 1 0 12.275175 4.451264 -1.053819 106 1 0 13.521883 3.520205 -1.914349 107 8 0 -9.070963 -0.195102 -2.250227 108 8 0 -10.622335 1.879296 -2.253984 109 8 0 -5.216321 8.852101 -1.751078 110 8 0 -7.784612 8.539936 -1.886511 111 6 0 -9.205322 8.449444 -1.958594 112 1 0 -9.585304 7.866675 -1.106704 113 1 0 -9.499165 7.927881 -2.881281 114 6 0 -3.814693 9.101167 -1.674452 115 1 0 -3.397662 8.614714 -0.780600 116 1 0 -3.311527 8.675916 -2.555081 117 6 0 -9.754710 9.865305 -1.936428 118 1 0 -9.460034 10.377995 -1.015613 119 1 0 -10.848659 9.845693 -1.990205 120 1 0 -9.374050 10.439090 -2.786989 121 6 0 -3.622549 10.606684 -1.613199 122 1 0 -2.555775 10.848272 -1.553085 123 1 0 -4.124426 11.023052 -0.734341 124 1 0 -4.038439 11.084150 -2.505777 125 6 0 -11.540783 2.969202 -2.260975 126 1 0 -11.333765 3.625780 -3.118760 127 1 0 -11.419908 3.564571 -1.344093 128 6 0 -12.940394 2.385669 -2.349039 129 1 0 -13.054337 1.795820 -3.263722 130 1 0 -13.684035 3.189991 -2.357394 131 1 0 -13.140318 1.734726 -1.492387 132 6 0 -8.280822 -1.382646 -2.252832 133 1 0 -7.677321 -1.430857 -1.334842 134 1 0 -7.591189 -1.369656 -3.109267 135 6 0 -9.232790 -2.562927 -2.339749 136 1 0 -8.668485 -3.501739 -2.344738 137 1 0 -9.829199 -2.509578 -3.255793 138 1 0 -9.915192 -2.570681 -1.484207 139 8 0 -0.790169 -5.260364 -2.022976 140 8 0 4.396859 6.209888 -1.375580 141 6 0 3.620113 7.407161 -1.371990 142 1 0 2.931000 7.402171 -0.515295 143 1 0 3.017127 7.463369 -2.289636 144 6 0 4.585264 8.576686 -1.284803 145 1 0 5.181274 8.516798 -0.368802 146 1 0 4.032086 9.522084 -1.279047 147 1 0 5.267287 8.577915 -2.140791 148 6 0 -0.013422 -6.457637 -2.026567 149 1 0 0.675691 -6.452646 -2.883261 150 1 0 0.589564 -6.513844 -1.108920 151 6 0 -0.978573 -7.627162 -2.113753 152 1 0 -0.425395 -8.572560 -2.119509 153 1 0 -1.574584 -7.567274 -3.029755 154 1 0 -1.660597 -7.628390 -1.257765 155 6 0 -1.007487 -2.461460 1.669387 156 6 0 -1.885016 -3.558410 1.588957 157 6 0 -1.361654 -4.859780 1.569477 158 6 0 0.022651 -5.066160 1.629553 159 6 0 0.895456 -3.978220 1.709443 160 6 0 0.376894 -2.664928 1.729568 161 6 0 1.251698 -1.542689 1.810738 162 1 0 -6.333935 -4.918842 1.326083 163 6 0 -6.771650 -3.928894 1.338979 164 6 0 -7.799893 -1.369359 1.377348 165 6 0 -8.169515 -3.771369 1.276559 166 6 0 -5.883731 -2.857852 1.419020 167 6 0 -6.416907 -1.530190 1.438931 168 6 0 -8.700960 -2.448471 1.296390 169 1 0 -8.169296 -0.351939 1.394508 170 6 0 -9.070309 -4.917740 1.193296 171 6 0 -10.817179 -7.139207 1.031882 172 6 0 -8.575138 -6.246419 1.171505 173 6 0 -10.469110 -4.713278 1.132449 174 6 0 -11.312926 -5.849850 1.052289 175 6 0 -9.409040 -7.343846 1.093176 176 1 0 -7.509389 -6.416799 1.217360 177 1 0 -12.383751 -5.715311 1.004951 178 6 0 -11.014125 -3.356944 1.152774 179 6 0 -12.070297 -0.724973 1.192285 180 6 0 -12.410546 -3.118977 1.093199 181 6 0 -10.145422 -2.242882 1.233366 182 6 0 -10.708092 -0.941228 1.250949 183 6 0 -12.945538 -1.845386 1.111157 184 1 0 -13.090630 -3.955975 1.031319 185 1 0 -10.056024 -0.082095 1.312232 186 6 0 -4.484061 -3.098932 1.478646 187 6 0 -3.291476 -3.333811 1.528434 188 6 0 -5.569693 -0.391626 1.519325 189 6 0 -4.858389 0.593165 1.587818 190 6 0 -3.983584 1.715404 1.668988 191 6 0 -2.245037 3.910256 1.829080 192 6 0 -4.502146 3.028696 1.689113 193 6 0 -2.599204 1.511936 1.729169 194 6 0 -1.721675 2.608886 1.809599 195 6 0 -3.629342 4.116636 1.769003 196 1 0 -5.574782 3.166768 1.641809 197 1 0 -2.202078 0.505378 1.713729 198 1 0 -1.588838 4.771213 1.890627 199 1 0 -1.404613 -1.454902 1.684827 200 1 0 -2.017852 -5.720737 1.507930 201 1 0 1.968091 -4.116292 1.756748 202 6 0 1.963002 -0.557898 1.879231 203 6 0 -0.315215 2.384286 1.870123 204 6 0 0.877370 2.149407 1.919910 205 6 0 2.810217 0.580665 1.959625 206 6 0 4.562825 2.821845 2.121997 207 6 0 2.277041 1.908328 1.979536 208 6 0 4.193203 0.419834 2.021209 209 6 0 5.094269 1.498947 2.102166 210 6 0 3.164960 2.979370 2.059577 211 1 0 4.562605 -0.597585 2.004049 212 1 0 2.727244 3.969318 2.072474 213 6 0 6.538731 1.293357 2.165190 214 6 0 9.338847 0.895862 2.287400 215 6 0 7.407434 2.407419 2.245782 216 6 0 7.101401 -0.008296 2.147608 217 6 0 8.463606 -0.224552 2.206271 218 6 0 8.803855 2.169453 2.305358 219 1 0 6.449334 -0.867429 2.086324 220 1 0 9.483940 3.006451 2.367238 221 6 0 5.463619 3.968216 2.205261 222 6 0 7.210488 6.189682 2.366674 223 6 0 4.968447 5.296894 2.227052 224 6 0 6.862419 3.763753 2.266107 225 6 0 7.706235 4.900326 2.346268 226 6 0 5.802349 6.394322 2.305381 227 1 0 3.902698 5.467275 2.181196 228 1 0 8.777061 4.765787 2.393606 229 8 0 10.664662 0.596436 2.341428 230 8 0 9.072246 -1.441784 2.193832 231 6 0 8.258816 -2.609874 2.114060 232 1 0 7.654939 -2.581926 1.195325 233 1 0 7.568805 -2.643129 2.969806 234 6 0 9.187119 -3.812159 2.117653 235 1 0 9.783898 -3.834586 3.034706 236 1 0 9.869885 -3.773488 1.263270 237 1 0 8.604786 -4.738037 2.057452 238 6 0 11.603626 1.665710 2.423886 239 1 0 11.408178 2.264572 3.325488 240 1 0 11.494317 2.325778 1.550911 241 6 0 12.992036 1.051575 2.470098 242 1 0 13.750423 1.839456 2.534085 243 1 0 13.180563 0.458447 1.569963 244 1 0 13.094580 0.397351 3.341340 245 8 0 5.399711 7.693481 2.330645 246 8 0 7.960833 7.321835 2.442145 247 6 0 4.002698 7.975565 2.272563 248 1 0 3.490759 7.499979 3.121668 249 1 0 3.576891 7.561180 1.347243 250 6 0 9.379420 7.199688 2.506791 251 1 0 9.749131 6.670927 1.616020 252 1 0 9.662987 6.609717 3.390687 253 6 0 9.955060 8.603249 2.583142 254 1 0 11.048426 8.559697 2.634713 255 1 0 9.584421 9.123155 3.471891 256 1 0 9.670403 9.184249 1.700556 257 6 0 3.840615 9.485081 2.316759 258 1 0 4.265102 9.890774 3.240290 259 1 0 2.778803 9.750773 2.274382 260 1 0 4.351096 9.951877 1.468704 261 8 0 -9.006401 -8.643006 1.067911 262 8 0 -11.567523 -8.271359 0.956411 263 8 0 -12.678936 0.492259 1.204724 264 8 0 -14.271352 -1.545960 1.057129 265 6 0 -15.210317 -2.615234 0.974671 266 1 0 -15.101008 -3.275303 1.847645 267 1 0 -15.014869 -3.214096 0.073069 268 6 0 -11.865507 1.660350 1.284497 269 1 0 -11.261630 1.632402 2.203232 270 1 0 -11.175495 1.693604 0.428751 271 6 0 -16.598727 -2.001099 0.928459 272 1 0 -16.787254 -1.407971 1.828593 273 1 0 -17.357113 -2.788980 0.864472 274 1 0 -16.701270 -1.346876 0.057217 275 6 0 -12.793810 2.862635 1.280904 276 1 0 -12.211477 3.788513 1.341105 277 1 0 -13.476575 2.823964 2.135287 278 1 0 -13.390589 2.885061 0.363851 279 6 0 -12.986111 -8.149212 0.891765 280 1 0 -13.269678 -7.559242 0.007870 281 1 0 -13.355821 -7.620451 1.782536 282 6 0 -13.561750 -9.552773 0.815414 283 1 0 -13.191112 -10.072679 -0.073334 284 1 0 -14.655117 -9.509221 0.763844 285 1 0 -13.277093 -10.133773 1.698000 286 6 0 -7.609388 -8.925089 1.125994 287 1 0 -7.183581 -8.510704 2.051314 288 1 0 -7.097450 -8.449503 0.276889 289 6 0 -7.447306 -10.434605 1.081798 290 1 0 -6.385494 -10.700297 1.124175 291 1 0 -7.871793 -10.840298 0.158266 292 1 0 -7.957786 -10.901401 1.929852 293 8 0 0.418820 -6.371848 1.603750 294 8 0 -4.025511 5.422324 1.794807 295 6 0 -5.419943 5.720775 1.737414 296 1 0 -5.937167 5.251222 2.586429 297 1 0 -5.851040 5.312420 0.812088 298 6 0 -5.565118 7.231999 1.782490 299 1 0 -5.136299 7.632784 2.706264 300 1 0 -6.623729 7.510230 1.740701 301 1 0 -5.050286 7.693901 0.934275 302 6 0 1.813253 -6.670299 1.661143 303 1 0 2.330476 -6.200746 0.812128 304 1 0 2.244349 -6.261944 2.586469 305 6 0 1.958427 -8.181524 1.616067 306 1 0 3.017039 -8.459754 1.657856 307 1 0 1.529609 -8.582308 0.692292 308 1 0 1.443595 -8.643425 2.464281 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta 60 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627350 -1.144820 -1.816337 2 6 0 -0.776766 -1.087185 -1.886781 3 6 0 -1.512128 -2.278772 -1.971723 4 6 0 -0.854814 -3.515795 -1.986333 5 6 0 0.539245 -3.574957 -1.916470 6 6 0 1.287050 -2.380181 -1.830758 7 6 0 2.709884 -2.420658 -1.758670 8 1 0 -4.516814 1.690884 -1.971202 9 6 0 -3.980976 2.629210 -1.906553 10 6 0 -2.534008 4.971933 -1.739491 11 6 0 -4.685645 3.848245 -1.895102 12 6 0 -2.591517 2.547876 -1.837800 13 6 0 -1.840847 3.762925 -1.751143 14 6 0 -3.937777 5.059080 -1.808756 15 1 0 -1.935448 5.871496 -1.673118 16 6 0 -6.143344 3.895373 -1.968734 17 6 0 -8.968877 3.987737 -2.111419 18 6 0 -6.917435 2.710331 -2.055424 19 6 0 -6.810821 5.142937 -1.954236 20 6 0 -8.226753 5.149974 -2.027282 21 6 0 -8.295989 2.732548 -2.125937 22 1 0 -6.420626 1.751171 -2.067418 23 1 0 -8.755407 6.092014 -2.017610 24 6 0 -6.044132 6.384487 -1.865707 25 6 0 -4.555518 8.792567 -1.693918 26 6 0 -6.683248 7.649961 -1.849036 27 6 0 -4.631503 6.344086 -1.794145 28 6 0 -3.919291 7.567499 -1.709150 29 6 0 -5.977144 8.834476 -1.765887 30 1 0 -7.760871 7.702402 -1.902777 31 1 0 -2.840528 7.550720 -1.653947 32 6 0 -1.952973 1.277943 -1.854676 33 6 0 -1.432602 0.178464 -1.870969 34 6 0 -0.421292 3.754328 -1.677971 35 6 0 0.793761 3.764199 -1.614662 36 6 0 2.216594 3.723722 -1.542574 37 6 0 5.015772 3.622312 -1.401610 38 6 0 2.964399 4.918498 -1.456863 39 6 0 2.876294 2.488361 -1.556996 40 6 0 4.280410 2.430725 -1.486552 41 6 0 4.358459 4.859336 -1.387000 42 1 0 2.437510 5.864087 -1.446960 43 1 0 2.302957 1.572896 -1.622688 44 1 0 6.098459 3.603286 -1.346292 45 1 0 1.200687 -0.229355 -1.750645 46 1 0 -2.594814 -2.259745 -2.027040 47 1 0 1.066134 -4.520546 -1.926372 48 6 0 3.924937 -2.410788 -1.695362 49 6 0 4.936247 1.165077 -1.502364 50 6 0 5.456617 0.065597 -1.518656 51 6 0 5.344491 -2.419384 -1.622190 52 6 0 8.189290 -2.504704 -1.478230 53 6 0 6.095162 -1.204335 -1.535533 54 6 0 6.037653 -3.628392 -1.633842 55 6 0 7.441421 -3.715539 -1.564576 56 6 0 7.484621 -1.285669 -1.466780 57 1 0 5.439092 -4.527956 -1.700215 58 1 0 8.020459 -0.347343 -1.402130 59 6 0 8.135148 -5.000545 -1.579188 60 6 0 9.480788 -7.490935 -1.607445 61 6 0 9.547777 -5.040947 -1.507625 62 6 0 7.422936 -6.223958 -1.664182 63 6 0 8.059163 -7.449026 -1.679414 64 6 0 10.186892 -6.306420 -1.524297 65 1 0 6.344173 -6.207179 -1.719385 66 1 0 11.264515 -6.358861 -1.470556 67 6 0 9.646989 -2.551833 -1.404598 68 6 0 12.472521 -2.644196 -1.261913 69 6 0 10.421080 -1.366790 -1.317909 70 6 0 10.314465 -3.799396 -1.419097 71 6 0 11.730397 -3.806434 -1.346051 72 6 0 11.799633 -1.389007 -1.247395 73 1 0 9.924270 -0.407630 -1.305914 74 1 0 12.259052 -4.748474 -1.355723 75 8 0 10.028483 -8.735911 -1.628045 76 8 0 7.442186 -8.659506 -1.758969 77 6 0 6.018978 -8.695592 -1.834087 78 1 0 5.678013 -8.141242 -2.720632 79 1 0 5.586155 -8.211004 -0.946754 80 6 0 5.604137 -10.154680 -1.912951 81 1 0 5.945314 -10.699958 -1.027567 82 1 0 6.037014 -10.630317 -2.798401 83 1 0 4.513169 -10.233560 -1.972548 84 6 0 11.446879 -8.859403 -1.559451 85 1 0 11.816568 -8.399079 -0.631467 86 1 0 11.908431 -8.329314 -2.405440 87 6 0 11.778698 -10.341019 -1.600536 88 1 0 12.863387 -10.485589 -1.550052 89 1 0 11.409512 -10.792468 -2.526539 90 1 0 11.317814 -10.862108 -0.755764 91 8 0 12.605016 -0.295957 -1.162703 92 8 0 13.829308 -2.578568 -1.189073 93 6 0 12.001029 0.996099 -1.143167 94 1 0 11.318368 1.075525 -0.284733 95 1 0 11.410223 1.145284 -2.058555 96 6 0 14.574754 -3.793358 -1.198245 97 1 0 14.365083 -4.352546 -2.121876 98 1 0 14.273215 -4.422315 -0.347812 99 6 0 16.045917 -3.426421 -1.107632 100 1 0 16.661153 -4.332774 -1.111416 101 1 0 16.247906 -2.871630 -0.186244 102 1 0 16.339601 -2.801992 -1.956976 103 6 0 13.118657 2.019885 -1.045029 104 1 0 13.701680 1.866702 -0.131626 105 1 0 12.700843 3.032275 -1.026851 106 1 0 13.793388 1.936349 -1.902610 107 8 0 -9.101371 1.639498 -2.210630 108 8 0 -10.325663 3.922109 -2.184260 109 8 0 -3.938542 10.003047 -1.614364 110 8 0 -6.524838 10.079452 -1.745288 111 6 0 -7.943234 10.202943 -1.813882 112 1 0 -8.404787 9.672855 -0.967892 113 1 0 -8.312923 9.742620 -2.741866 114 6 0 -2.515333 10.039133 -1.539246 115 1 0 -2.174369 9.484783 -0.652701 116 1 0 -2.082510 9.554544 -2.426579 117 6 0 -8.275053 11.684560 -1.772797 118 1 0 -7.905867 12.136009 -0.846794 119 1 0 -9.359743 11.829130 -1.823281 120 1 0 -7.814169 12.205649 -2.617568 121 6 0 -2.100493 11.498221 -1.460382 122 1 0 -1.009524 11.577101 -1.400785 123 1 0 -2.533370 11.973857 -0.574932 124 1 0 -2.441669 12.043499 -2.345766 125 6 0 -11.071109 5.136899 -2.175088 126 1 0 -10.769570 5.765855 -3.025520 127 1 0 -10.861438 5.696087 -1.251457 128 6 0 -12.542272 4.769962 -2.265701 129 1 0 -12.744261 4.215170 -3.187089 130 1 0 -13.157508 5.676315 -2.261916 131 1 0 -12.835957 4.145533 -1.416357 132 6 0 -8.497384 0.347442 -2.230166 133 1 0 -7.906579 0.198257 -1.314777 134 1 0 -7.814723 0.268016 -3.088599 135 6 0 -9.615013 -0.676344 -2.328303 136 1 0 -9.197199 -1.688734 -2.346482 137 1 0 -10.198035 -0.523161 -3.241706 138 1 0 -10.289744 -0.592809 -1.470722 139 8 0 -1.669295 -4.607497 -2.071443 140 8 0 5.172940 5.951038 -1.301889 141 6 0 4.583651 7.250701 -1.281293 142 1 0 3.902699 7.337956 -0.422505 143 1 0 3.994550 7.407712 -2.196243 144 6 0 5.712709 8.261882 -1.183059 145 1 0 6.294362 8.102293 -0.269777 146 1 0 5.306882 9.279113 -1.164070 147 1 0 6.386091 8.171956 -2.041164 148 6 0 -1.080007 -5.907161 -2.092040 149 1 0 -0.399054 -5.994416 -2.950828 150 1 0 -0.490905 -6.064172 -1.177090 151 6 0 -2.209065 -6.918341 -2.190273 152 1 0 -1.803238 -7.935572 -2.209263 153 1 0 -2.790717 -6.758752 -3.103556 154 1 0 -2.882447 -6.828416 -1.332169 155 6 0 -0.739753 -2.557638 1.664910 156 6 0 -1.489225 -3.745410 1.579387 157 6 0 -0.824250 -4.980505 1.565250 158 6 0 0.573940 -5.031620 1.635643 159 6 0 1.319723 -3.853328 1.720602 160 6 0 0.658187 -2.605851 1.735404 161 6 0 1.402134 -1.393250 1.821617 162 1 0 -5.757188 -5.592305 1.285743 163 6 0 -6.302368 -4.657177 1.294287 164 6 0 -7.609144 -2.227869 1.322154 165 6 0 -7.708583 -4.656122 1.221509 166 6 0 -5.539686 -3.493997 1.379526 167 6 0 -6.217342 -2.233864 1.393992 168 6 0 -8.383987 -3.400533 1.235913 169 1 0 -8.089523 -1.257841 1.335427 170 6 0 -8.475658 -5.895597 1.133042 171 6 0 -9.963395 -8.297627 0.961536 172 6 0 -7.835643 -7.160968 1.116421 173 6 0 -9.888034 -5.848000 1.061775 174 6 0 -10.599599 -7.071399 0.976815 175 6 0 -8.541723 -8.344362 1.033318 176 1 0 -6.757924 -7.211742 1.170233 177 1 0 -11.678366 -7.056810 0.921526 178 6 0 -10.580646 -4.560691 1.076535 179 6 0 -11.923241 -2.062502 1.105257 180 6 0 -11.994393 -4.479532 1.006518 181 6 0 -9.841849 -3.356894 1.162135 182 6 0 -10.545906 -2.125890 1.174088 183 6 0 -12.667825 -3.273338 1.019081 184 1 0 -12.576698 -5.386998 0.940676 185 1 0 -9.993900 -1.199542 1.239103 186 6 0 -4.122365 -3.577888 1.449621 187 6 0 -2.911455 -3.678652 1.508364 188 6 0 -5.502623 -1.008109 1.479208 189 6 0 -4.905778 0.049709 1.551716 190 6 0 -4.161831 1.262310 1.637928 191 6 0 -2.679395 3.636964 1.808083 192 6 0 -4.823367 2.509787 1.652731 193 6 0 -2.763891 1.214097 1.708423 194 6 0 -2.014419 2.401869 1.793945 195 6 0 -4.077584 3.688079 1.737689 196 1 0 -5.904326 2.527687 1.597458 197 1 0 -2.257182 0.257947 1.697060 198 1 0 -2.123489 4.565584 1.873390 199 1 0 -1.246462 -1.601487 1.676273 200 1 0 -1.380156 -5.909125 1.499943 201 1 0 2.400682 -3.871227 1.775874 202 6 0 1.998978 -0.335432 1.894125 203 6 0 -0.592190 2.335111 1.864968 204 6 0 0.618720 2.234347 1.923711 205 6 0 2.713697 0.890323 1.979341 206 6 0 4.204938 3.312582 2.151824 207 6 0 2.036042 2.150456 1.993807 208 6 0 4.105499 0.884328 2.051178 209 6 0 4.880342 2.056992 2.137420 210 6 0 2.798724 3.313636 2.079046 211 1 0 4.585878 -0.085700 2.037906 212 1 0 2.253544 4.248764 2.087590 213 6 0 6.338205 2.013354 2.211198 214 6 0 9.164181 1.929797 2.354252 215 6 0 7.077002 3.217150 2.296797 216 6 0 7.042261 0.782350 2.199245 217 6 0 8.419597 0.718961 2.268076 218 6 0 8.490749 3.135991 2.366815 219 1 0 6.490255 -0.143998 2.134229 220 1 0 9.073054 4.043458 2.432657 221 6 0 4.972013 4.552057 2.240291 222 6 0 6.459751 6.954086 2.411796 223 6 0 4.331999 5.817427 2.256912 224 6 0 6.384389 4.504460 2.311557 225 6 0 7.095954 5.727858 2.396518 226 6 0 5.038078 7.000821 2.340015 227 1 0 3.254279 5.868201 2.203100 228 1 0 8.174721 5.713269 2.451807 229 8 0 10.514637 1.779705 2.418281 230 8 0 9.159909 -0.423030 2.261501 231 6 0 8.482044 -1.674372 2.177187 232 1 0 7.885587 -1.714093 1.254049 233 1 0 7.793729 -1.783854 3.027927 234 6 0 9.538248 -2.765951 2.188953 235 1 0 10.127050 -2.721533 3.110351 236 1 0 10.218750 -2.651891 1.339517 237 1 0 9.062958 -3.750873 2.125606 238 6 0 11.328225 2.946807 2.506311 239 1 0 11.060753 3.520542 3.405760 240 1 0 11.152617 3.590307 1.631787 241 6 0 12.775945 2.490918 2.563351 242 1 0 13.441511 3.358282 2.631927 243 1 0 13.035890 1.922113 1.665311 244 1 0 12.944192 1.852473 3.436086 245 8 0 4.493277 8.247148 2.360817 246 8 0 7.078953 8.162695 2.491392 247 6 0 3.074025 8.372084 2.292236 248 1 0 2.611915 7.842818 3.138153 249 1 0 2.703771 7.912577 1.364331 250 6 0 8.501810 8.199104 2.566505 251 1 0 8.934582 7.714421 1.679072 252 1 0 8.842714 7.644652 3.453136 253 6 0 8.917204 9.658008 2.645390 254 1 0 10.008222 9.736349 2.704968 255 1 0 8.484509 10.133787 3.530804 256 1 0 8.576204 10.203425 1.760072 257 6 0 2.744747 9.854223 2.333473 258 1 0 3.114669 10.304945 3.259590 259 1 0 1.660314 10.000158 2.283056 260 1 0 3.206378 10.374592 1.488606 261 8 0 -7.996922 -9.590688 1.012516 262 8 0 -10.582597 -9.506236 0.881940 263 8 0 -12.663554 -0.920511 1.111832 264 8 0 -14.018281 -3.123246 0.955051 265 6 0 -14.831870 -4.290348 0.867022 266 1 0 -14.656261 -4.933848 1.741546 267 1 0 -14.564398 -4.864083 -0.032428 268 6 0 -11.985688 0.330831 1.196146 269 1 0 -11.389232 0.370552 2.119284 270 1 0 -11.297373 0.440313 0.345406 271 6 0 -16.279589 -3.834459 0.809982 272 1 0 -16.539535 -3.265653 1.708021 273 1 0 -16.945155 -4.701822 0.741406 274 1 0 -16.447837 -3.196014 -0.062753 275 6 0 -13.041892 1.422410 1.184380 276 1 0 -12.566602 2.407332 1.247726 277 1 0 -13.722395 1.308350 2.033816 278 1 0 -13.630694 1.377992 0.262982 279 6 0 -12.005454 -9.542645 0.806827 280 1 0 -12.346358 -8.988193 -0.079803 281 1 0 -12.438226 -9.057962 1.694260 282 6 0 -12.420848 -11.001549 0.727942 283 1 0 -11.988153 -11.477328 -0.157472 284 1 0 -13.511866 -11.079890 0.668364 285 1 0 -12.079849 -11.546965 1.613261 286 6 0 -6.577669 -9.715625 1.081097 287 1 0 -6.207415 -9.256118 2.009002 288 1 0 -6.115560 -9.186359 0.235180 289 6 0 -6.248392 -11.197764 1.039860 290 1 0 -5.163959 -11.343698 1.090277 291 1 0 -6.618314 -11.648486 0.113742 292 1 0 -6.710022 -11.718133 1.884726 293 8 0 1.113041 -6.285155 1.614262 294 8 0 -4.616686 4.941614 1.759070 295 6 0 -6.035199 5.083104 1.691178 296 1 0 -6.503231 4.559245 2.536959 297 1 0 -6.411380 4.629001 0.763221 298 6 0 -6.347871 6.568822 1.733416 299 1 0 -5.973100 7.015147 2.659814 300 1 0 -7.430522 6.727572 1.683595 301 1 0 -5.881371 7.084811 0.888427 302 6 0 2.531555 -6.426645 1.682154 303 1 0 2.999587 -5.902786 0.836374 304 1 0 2.907736 -5.972542 2.610112 305 6 0 2.844227 -7.912363 1.639917 306 1 0 3.926877 -8.071113 1.689737 307 1 0 2.469456 -8.358688 0.713519 308 1 0 2.377726 -8.428352 2.484906 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta 75 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273677 -0.781682 -1.818611 2 6 0 -1.097341 -0.472241 -1.884793 3 6 0 -2.034818 -1.511617 -1.977988 4 6 0 -1.610341 -2.846380 -2.004977 5 6 0 -0.249490 -3.155513 -1.939362 6 6 0 0.700801 -2.115241 -1.845403 7 6 0 2.093316 -2.411179 -1.777480 8 1 0 -4.277821 2.932865 -1.935340 9 6 0 -3.582126 3.759114 -1.864076 10 6 0 -1.737809 5.802365 -1.680791 11 6 0 -4.056423 5.084712 -1.840273 12 6 0 -2.229784 3.429006 -1.799748 13 6 0 -1.273032 4.488698 -1.704678 14 6 0 -3.103185 6.140765 -1.745542 15 1 0 -0.987369 6.579206 -1.608304 16 6 0 -5.482043 5.393468 -1.909590 17 6 0 -8.245215 5.992940 -2.043902 18 6 0 -6.456446 4.367499 -2.004373 19 6 0 -5.914626 6.740425 -1.882595 20 6 0 -7.306357 7.002238 -1.951782 21 6 0 -7.808678 4.637509 -2.070997 22 1 0 -6.139964 3.334868 -2.025931 23 1 0 -7.657243 8.023766 -1.932607 24 6 0 -4.937356 7.823294 -1.785468 25 6 0 -3.040328 9.923318 -1.597007 26 6 0 -5.338820 9.182757 -1.756222 27 6 0 -3.554867 7.529267 -1.718042 28 6 0 -2.634448 8.604107 -1.624459 29 6 0 -4.431398 10.220447 -1.664803 30 1 0 -6.389568 9.428317 -1.806623 31 1 0 -1.576174 8.393411 -1.572295 32 6 0 -1.829682 2.065261 -1.829236 33 6 0 -1.515224 0.890405 -1.856360 34 6 0 0.121983 4.224700 -1.635388 35 6 0 1.319126 4.015676 -1.575254 36 6 0 2.711641 3.719738 -1.507331 37 6 0 5.447260 3.116115 -1.374746 38 6 0 3.661932 4.760010 -1.413372 39 6 0 3.138765 2.386179 -1.534123 40 6 0 4.509783 2.076738 -1.467941 41 6 0 5.022783 4.450877 -1.347757 42 1 0 3.313420 5.784710 -1.393941 43 1 0 2.410284 1.589162 -1.606134 44 1 0 6.508991 2.902502 -1.322497 45 1 0 1.002158 0.015335 -1.746600 46 1 0 -3.096548 -1.298005 -2.030238 47 1 0 0.099022 -4.180213 -1.958793 48 6 0 3.290459 -2.620203 -1.717346 49 6 0 4.927666 0.714092 -1.496374 50 6 0 5.242124 -0.460764 -1.523498 51 6 0 4.685474 -2.884201 -1.648056 52 6 0 7.468865 -3.480215 -1.512461 53 6 0 5.642226 -1.824509 -1.552986 54 6 0 5.150251 -4.197868 -1.671943 55 6 0 6.515627 -4.536268 -1.607192 56 6 0 6.994568 -2.154617 -1.488658 57 1 0 4.399811 -4.974708 -1.744430 58 1 0 7.690264 -1.328368 -1.417394 59 6 0 6.967309 -5.924770 -1.634692 60 6 0 7.843840 -8.615949 -1.687931 61 6 0 8.349798 -6.218797 -1.567266 62 6 0 6.046891 -6.999610 -1.728275 63 6 0 6.452771 -8.318821 -1.755727 64 6 0 8.751263 -7.578260 -1.596512 65 1 0 4.988617 -6.788914 -1.780439 66 1 0 9.802010 -7.823820 -1.546112 67 6 0 8.894486 -3.788971 -1.443144 68 6 0 11.657657 -4.388443 -1.308832 69 6 0 9.868889 -2.763002 -1.348361 70 6 0 9.327069 -5.135928 -1.470139 71 6 0 10.718800 -5.397741 -1.400952 72 6 0 11.221121 -3.033012 -1.281737 73 1 0 9.552407 -1.730371 -1.326803 74 1 0 11.069686 -6.419269 -1.420127 75 8 0 8.159046 -9.938799 -1.720684 76 8 0 5.628368 -9.398087 -1.844014 77 6 0 4.221733 -9.177370 -1.915624 78 1 0 3.984885 -8.562917 -2.796460 79 1 0 3.883937 -8.630881 -1.023007 80 6 0 3.551538 -10.537495 -2.005896 81 1 0 3.790222 -11.143051 -1.126143 82 1 0 3.890997 -11.075205 -2.896553 83 1 0 2.464074 -10.418669 -2.063243 84 6 0 9.532284 -10.315572 -1.656955 85 1 0 9.979642 -9.937410 -0.726048 86 1 0 10.080596 -9.869443 -2.499598 87 6 0 9.592607 -11.832262 -1.711645 88 1 0 10.633759 -12.169689 -1.665312 89 1 0 9.147340 -12.201802 -2.640496 90 1 0 9.046568 -12.269646 -0.870145 91 8 0 12.209785 -2.103138 -1.189825 92 8 0 13.004253 -4.568152 -1.239068 93 6 0 11.847655 -0.723858 -1.157580 94 1 0 11.191294 -0.530812 -0.296670 95 1 0 11.292240 -0.462851 -2.070067 96 6 0 13.519429 -5.896917 -1.260665 97 1 0 13.211739 -6.401103 -2.188496 98 1 0 13.110780 -6.469073 -0.414857 99 6 0 15.032668 -5.800922 -1.170849 100 1 0 15.475143 -6.802944 -1.184063 101 1 0 15.332008 -5.299661 -0.245278 102 1 0 15.432778 -5.231819 -2.015587 103 6 0 13.131066 0.081696 -1.053655 104 1 0 13.678105 -0.181829 -0.143167 105 1 0 12.901861 1.152450 -1.025668 106 1 0 13.778889 -0.113976 -1.913727 107 8 0 -8.797342 3.707635 -2.162909 108 8 0 -9.591811 6.172649 -2.113666 109 8 0 -2.215926 11.002585 -1.508720 110 8 0 -4.746604 11.543296 -1.632050 111 6 0 -6.119842 11.920069 -1.695779 112 1 0 -6.668153 11.473940 -0.853136 113 1 0 -6.567199 11.541907 -2.626686 114 6 0 -0.809291 10.781867 -1.437110 115 1 0 -0.572443 10.167415 -0.556274 116 1 0 -0.471494 10.235378 -2.329727 117 6 0 -6.180165 13.436759 -1.641089 118 1 0 -5.734898 13.806299 -0.712238 119 1 0 -7.221316 13.774186 -1.687423 120 1 0 -5.634126 13.874143 -2.482589 121 6 0 -0.139095 12.141992 -1.346838 122 1 0 0.948368 12.023166 -1.289491 123 1 0 -0.478555 12.679702 -0.456181 124 1 0 -0.377779 12.747549 -2.226591 125 6 0 -10.106986 7.501414 -2.092070 126 1 0 -9.698338 8.073570 -2.937877 127 1 0 -9.799297 8.005600 -1.164238 128 6 0 -11.620226 7.405419 -2.181885 129 1 0 -11.919566 6.904159 -3.107456 130 1 0 -12.062701 8.407441 -2.168671 131 1 0 -12.020335 6.836316 -1.337147 132 6 0 -8.435212 2.328355 -2.195154 133 1 0 -7.879797 2.067348 -1.282667 134 1 0 -7.778852 2.135309 -3.056064 135 6 0 -9.718624 1.522802 -2.299079 136 1 0 -9.489419 0.452047 -2.327066 137 1 0 -10.265662 1.786326 -3.209567 138 1 0 -10.366446 1.718473 -1.439007 139 8 0 -2.607714 -3.773292 -2.097272 140 8 0 6.020156 5.377789 -1.255463 141 6 0 5.673853 6.761903 -1.222132 142 1 0 5.020579 6.962341 -0.360804 143 1 0 5.121520 7.030299 -2.134118 144 6 0 6.966244 7.553004 -1.118249 145 1 0 7.510785 7.283425 -0.207933 146 1 0 6.749702 8.626361 -1.089442 147 1 0 7.611592 7.351293 -1.978896 148 6 0 -2.261410 -5.157406 -2.130602 149 1 0 -1.608137 -5.357844 -2.991930 150 1 0 -1.709077 -5.425802 -1.218616 151 6 0 -3.553802 -5.948506 -2.234485 152 1 0 -3.337259 -7.021864 -2.263292 153 1 0 -4.098343 -5.678928 -3.144801 154 1 0 -4.199149 -5.746796 -1.373838 155 6 0 -0.545367 -2.600487 1.673532 156 6 0 -1.195965 -3.845223 1.588797 157 6 0 -0.433555 -5.022755 1.587069 158 6 0 0.963562 -4.960645 1.668976 159 6 0 1.611251 -3.725659 1.753172 160 6 0 0.851266 -2.535505 1.755522 161 6 0 1.494351 -1.266463 1.840760 162 1 0 -5.298631 -6.031591 1.271478 163 6 0 -5.917426 -5.143419 1.270292 164 6 0 -7.415849 -2.827238 1.273761 165 6 0 -7.318488 -5.256084 1.186223 166 6 0 -5.251678 -3.922131 1.354991 167 6 0 -6.028746 -2.720664 1.356802 168 6 0 -8.092946 -4.058964 1.188016 169 1 0 -7.972908 -1.899033 1.277623 170 6 0 -7.982441 -6.553787 1.098698 171 6 0 -9.270329 -9.068757 0.929009 172 6 0 -7.242450 -7.763520 1.094460 173 6 0 -9.393407 -6.620551 1.015824 174 6 0 -10.003357 -7.897739 0.932160 175 6 0 -7.850171 -9.000382 1.012467 176 1 0 -6.164637 -7.726986 1.157211 177 1 0 -11.079286 -7.970431 0.868130 178 6 0 -10.187575 -5.393200 1.017654 179 6 0 -11.727256 -3.011247 1.021295 180 6 0 -11.602621 -5.426616 0.935826 181 6 0 -9.548909 -4.133352 1.102289 182 6 0 -10.349923 -2.963060 1.101542 183 6 0 -12.371119 -4.278581 0.936077 184 1 0 -12.109349 -6.378388 0.870508 185 1 0 -9.874908 -1.994915 1.165683 186 6 0 -3.832849 -3.891150 1.436940 187 6 0 -2.618298 -3.893682 1.505978 188 6 0 -5.415844 -1.440871 1.440734 189 6 0 -4.906793 -0.338034 1.511974 190 6 0 -4.263708 0.931008 1.597213 191 6 0 -2.978887 3.418257 1.765665 192 6 0 -5.023693 2.121162 1.599562 193 6 0 -2.867075 0.995990 1.679202 194 6 0 -2.216477 2.240726 1.763937 195 6 0 -4.376004 3.356148 1.683758 196 1 0 -6.102075 2.051592 1.535513 197 1 0 -2.284907 0.083749 1.677381 198 1 0 -2.500171 4.388983 1.830115 199 1 0 -1.127535 -1.688246 1.675353 200 1 0 -0.912272 -5.993480 1.522619 201 1 0 2.689632 -3.656089 1.817221 202 6 0 2.003402 -0.163626 1.912000 203 6 0 -0.794145 2.289185 1.846756 204 6 0 0.420406 2.286652 1.915794 205 6 0 2.616304 1.116167 1.995933 206 6 0 3.906046 3.651587 2.166511 207 6 0 1.839236 2.317634 1.997744 208 6 0 4.003407 1.222741 2.078974 209 6 0 4.680503 2.454467 2.164718 210 6 0 2.504983 3.538921 2.082442 211 1 0 4.560465 0.294536 2.075111 212 1 0 1.886188 4.427093 2.081256 213 6 0 6.136466 2.528855 2.250445 214 6 0 8.958676 2.674084 2.416657 215 6 0 6.775132 3.788703 2.335080 216 6 0 6.937480 1.358563 2.251192 217 6 0 8.314814 1.406750 2.331439 218 6 0 8.190179 3.822119 2.416908 219 1 0 6.462466 0.390417 2.187051 220 1 0 8.696907 4.773891 2.482226 221 6 0 4.569998 4.949290 2.254036 222 6 0 5.857887 7.464260 2.423725 223 6 0 3.830007 6.159023 2.258274 224 6 0 5.980964 5.016054 2.336910 225 6 0 6.590914 6.293242 2.420574 226 6 0 4.437729 7.395885 2.340267 227 1 0 2.752195 6.122489 2.195523 228 1 0 7.666844 6.365934 2.484604 229 8 0 10.316244 2.633660 2.492383 230 8 0 9.144749 0.328129 2.337345 231 6 0 8.570633 -0.974191 2.254757 232 1 0 7.987149 -1.066530 1.327103 233 1 0 7.886200 -1.134493 3.100557 234 6 0 9.711205 -1.977009 2.281250 235 1 0 10.286696 -1.880614 3.207076 236 1 0 10.387471 -1.812767 1.436665 237 1 0 9.317359 -2.997345 2.219730 238 6 0 11.032391 3.862974 2.580258 239 1 0 10.711966 4.417825 3.474232 240 1 0 10.812920 4.485792 1.700683 241 6 0 12.511597 3.525556 2.651527 242 1 0 13.104520 4.444081 2.720477 243 1 0 12.824111 2.975018 1.758874 244 1 0 12.723339 2.907174 3.529225 245 8 0 3.794137 8.594331 2.349560 246 8 0 6.377014 8.719235 2.501369 247 6 0 2.370064 8.604114 2.268874 248 1 0 1.944952 8.043608 3.114069 249 1 0 2.045897 8.111569 1.340672 250 6 0 7.791626 8.870594 2.587692 251 1 0 8.269533 8.417888 1.706551 252 1 0 8.168574 8.349918 3.480190 253 6 0 8.087457 10.358614 2.661556 254 1 0 9.168074 10.524942 2.729441 255 1 0 7.610362 10.802441 3.540730 256 1 0 7.711132 10.870284 1.770421 257 6 0 1.922117 10.055079 2.298980 258 1 0 2.246675 10.538831 3.225442 259 1 0 0.829918 10.112870 2.239025 260 1 0 2.347459 10.606683 1.454882 261 8 0 -7.206579 -10.198829 1.003174 262 8 0 -9.789456 -10.323732 0.851365 263 8 0 -12.557191 -1.932626 1.015389 264 8 0 -13.728686 -4.238157 0.860351 265 6 0 -14.444834 -5.467471 0.772476 266 1 0 -14.225362 -6.090290 1.652051 267 1 0 -14.124408 -6.022323 -0.121498 268 6 0 -11.983076 -0.630306 1.097977 269 1 0 -11.399591 -0.537967 2.025631 270 1 0 -11.298643 -0.470004 0.252177 271 6 0 -15.924039 -5.130053 0.701207 272 1 0 -16.236554 -4.579516 1.593860 273 1 0 -16.516963 -6.048579 0.632257 274 1 0 -16.135782 -4.511671 -0.176491 275 6 0 -13.123647 0.372512 1.071484 276 1 0 -12.729801 1.392848 1.133004 277 1 0 -13.799913 0.208270 1.916069 278 1 0 -13.699138 0.276117 0.145658 279 6 0 -11.204068 -10.475091 0.765042 280 1 0 -11.581016 -9.954415 -0.127456 281 1 0 -11.681975 -10.022385 1.646183 282 6 0 -11.499900 -11.963111 0.691178 283 1 0 -11.022805 -12.406938 -0.187996 284 1 0 -12.580517 -12.129439 0.623293 285 1 0 -11.123574 -12.474781 1.582313 286 6 0 -5.782506 -10.208611 1.083861 287 1 0 -5.458340 -9.716066 2.012062 288 1 0 -5.357394 -9.648105 0.238665 289 6 0 -5.334560 -11.659576 1.053754 290 1 0 -4.242361 -11.717367 1.113709 291 1 0 -5.659118 -12.143328 0.127292 292 1 0 -5.759902 -12.211180 1.897852 293 8 0 1.602058 -6.166739 1.659100 294 8 0 -5.014501 4.562242 1.693634 295 6 0 -6.439176 4.588587 1.613548 296 1 0 -6.870626 4.032992 2.458529 297 1 0 -6.769685 4.100950 0.685216 298 6 0 -6.870869 6.044462 1.644768 299 1 0 -6.541125 6.524225 2.571575 300 1 0 -7.962329 6.115174 1.585350 301 1 0 -6.440318 6.592093 0.800612 302 6 0 3.026734 -6.193084 1.739186 303 1 0 3.458184 -5.637489 0.894205 304 1 0 3.357243 -5.705447 2.667519 305 6 0 3.458426 -7.648959 1.707966 306 1 0 4.549887 -7.719672 1.767384 307 1 0 3.128683 -8.128722 0.781159 308 1 0 3.027876 -8.196590 2.552123 --------------------------------------------------------------------- TpmP2Tp dimer 3.6 long axis 3.5 short axis 0.5 theta 90 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220823 -0.307049 -1.820460 2 6 0 -1.080135 0.805430 -1.882087 3 6 0 -2.464597 0.602313 -1.981376 4 6 0 -2.987779 -0.696677 -2.018897 5 6 0 -2.136106 -1.802436 -1.957818 6 6 0 -0.741198 -1.606798 -1.857779 7 6 0 0.143279 -2.722579 -1.794347 8 1 0 -1.361740 5.456564 -1.902283 9 6 0 -0.299346 5.649621 -1.826091 10 6 0 2.423358 6.048036 -1.630827 11 6 0 0.179610 6.973312 -1.791742 12 6 0 0.532410 4.533125 -1.766440 13 6 0 1.944667 4.739607 -1.665158 14 6 0 1.586840 7.179229 -1.690820 15 1 0 3.496461 6.168124 -1.553868 16 6 0 -0.722212 8.120073 -1.856418 17 6 0 -2.469486 10.343551 -1.981727 18 6 0 -2.126587 7.950827 -1.957135 19 6 0 -0.197508 9.433626 -1.818788 20 6 0 -1.103120 10.522615 -1.883735 21 6 0 -2.996541 9.020950 -2.019526 22 1 0 -2.540522 6.953466 -1.986821 23 1 0 -0.722767 11.533355 -1.856458 24 6 0 1.245322 9.644883 -1.715312 25 6 0 4.044806 10.053433 -1.514542 26 6 0 1.801971 10.948231 -1.675391 27 6 0 2.123292 8.536966 -1.652347 28 6 0 3.517201 8.778282 -1.552380 29 6 0 3.162201 11.169209 -1.577840 30 1 0 1.148749 11.807309 -1.722238 31 1 0 4.198432 7.941266 -1.503525 32 6 0 -0.028016 3.227346 -1.806632 33 6 0 -0.534110 2.121698 -1.842928 34 6 0 2.851417 3.646841 -1.600128 35 6 0 3.640717 2.722579 -1.543522 36 6 0 4.525194 1.606798 -1.480090 37 6 0 6.248593 -0.602313 -1.356493 38 6 0 5.920102 1.802436 -1.380052 39 6 0 4.004819 0.307049 -1.517410 40 6 0 4.864131 -0.805430 -1.455783 41 6 0 6.771775 0.696677 -1.318972 42 1 0 6.304304 2.814107 -1.352498 43 1 0 2.935783 0.157416 -1.594078 44 1 0 6.930629 -1.443780 -1.307580 45 1 0 0.848213 -0.157416 -1.743792 46 1 0 -3.146633 1.443780 -2.030290 47 1 0 -2.520308 -2.814107 -1.985372 48 6 0 0.932579 -3.646841 -1.737741 49 6 0 4.318106 -2.121698 -1.494942 50 6 0 3.812012 -3.227346 -1.531237 51 6 0 1.839329 -4.739607 -1.672712 52 6 0 3.604386 -6.973311 -1.546128 53 6 0 3.251586 -4.533125 -1.571429 54 6 0 1.360638 -6.048036 -1.707042 55 6 0 2.197156 -7.179229 -1.647050 56 6 0 4.083342 -5.649621 -1.511779 57 1 0 0.287535 -6.168124 -1.784002 58 1 0 5.145736 -5.456564 -1.435587 59 6 0 1.660704 -8.536966 -1.685523 60 6 0 0.621795 -11.169209 -1.760030 61 6 0 2.538674 -9.644882 -1.622557 62 6 0 0.266795 -8.778282 -1.785489 63 6 0 -0.260810 -10.053433 -1.823328 64 6 0 1.982025 -10.948231 -1.662478 65 1 0 -0.414436 -7.941266 -1.834345 66 1 0 2.635247 -11.807309 -1.615631 67 6 0 4.506208 -8.120073 -1.481452 68 6 0 6.253482 -10.343551 -1.356143 69 6 0 5.910583 -7.950827 -1.380735 70 6 0 3.981504 -9.433626 -1.519082 71 6 0 4.887116 -10.522615 -1.454134 72 6 0 6.780537 -9.020950 -1.318344 73 1 0 6.324518 -6.953466 -1.351048 74 1 0 4.506763 -11.533355 -1.481412 75 8 0 0.022004 -12.389356 -1.803045 76 8 0 -1.583555 -10.359373 -1.918191 77 6 0 -2.526829 -9.292544 -1.985839 78 1 0 -2.314877 -8.662141 -2.861734 79 1 0 -2.442036 -8.662141 -1.088663 80 6 0 -3.909660 -9.913184 -2.085012 81 1 0 -4.114525 -10.537893 -1.210138 82 1 0 -3.987584 -10.537893 -2.980166 83 1 0 -4.671905 -9.128340 -2.139677 84 6 0 0.840135 -13.555127 -1.744371 85 1 0 1.422697 -13.554975 -0.811449 86 1 0 1.549863 -13.554975 -2.584615 87 6 0 -0.079534 -14.762122 -1.810327 88 1 0 0.507774 -15.685862 -1.768207 89 1 0 -0.654998 -14.756975 -2.741133 90 1 0 -0.781935 -14.756975 -0.971165 91 8 0 8.134688 -8.934832 -1.221229 92 8 0 7.176616 -11.340508 -1.289939 93 6 0 8.734268 -7.641293 -1.178229 94 1 0 8.348447 -7.080106 -0.314832 95 1 0 8.475602 -7.080106 -2.087846 96 6 0 6.727142 -12.692700 -1.322174 97 1 0 6.171922 -12.878991 -2.253180 98 1 0 6.044749 -12.878991 -0.479925 99 6 0 7.954309 -13.583481 -1.234165 100 1 0 7.656955 -14.637583 -1.255490 101 1 0 8.501238 -13.394110 -0.305426 102 1 0 8.628172 -13.394110 -2.075352 103 6 0 10.236340 -7.838869 -1.070505 104 1 0 10.486954 -8.396646 -0.162890 105 1 0 10.741812 -6.867778 -1.034254 106 1 0 10.613906 -8.396646 -1.933068 107 8 0 -4.350692 8.934832 -2.116641 108 8 0 -3.392620 11.340509 -2.047931 109 8 0 5.367551 10.359373 -1.419679 110 8 0 3.761992 12.389356 -1.534825 111 6 0 2.943861 13.555127 -1.593498 112 1 0 2.234133 13.554975 -0.753255 113 1 0 2.361299 13.554975 -2.526421 114 6 0 6.310825 9.292544 -1.352030 115 1 0 6.098873 8.662141 -0.476136 116 1 0 6.226032 8.662141 -2.249206 117 6 0 3.863530 14.762122 -1.527543 118 1 0 4.438994 14.756975 -0.596736 119 1 0 3.276222 15.685862 -1.569663 120 1 0 4.565931 14.756975 -2.366705 121 6 0 7.693656 9.913184 -1.252858 122 1 0 8.455901 9.128340 -1.198192 123 1 0 7.771580 10.537893 -0.357704 124 1 0 7.898521 10.537893 -2.127732 125 6 0 -2.943146 12.692701 -2.015696 126 1 0 -2.260753 12.878991 -2.857945 127 1 0 -2.387926 12.878991 -1.084690 128 6 0 -4.170313 13.583481 -2.103705 129 1 0 -4.717242 13.394110 -3.032444 130 1 0 -3.872959 14.637584 -2.082379 131 1 0 -4.844176 13.394110 -1.262517 132 6 0 -4.950272 7.641293 -2.159641 133 1 0 -4.691606 7.080107 -1.250024 134 1 0 -4.564451 7.080107 -3.023038 135 6 0 -6.452344 7.838869 -2.267365 136 1 0 -6.957816 6.867778 -2.303616 137 1 0 -6.702958 8.396646 -3.174979 138 1 0 -6.829910 8.396646 -1.404802 139 8 0 -4.346753 -0.774960 -2.116359 140 8 0 8.130749 0.774960 -1.221511 141 6 0 8.745605 2.062134 -1.177416 142 1 0 8.366870 2.627048 -0.313553 143 1 0 8.494019 2.627048 -2.086483 144 6 0 10.245390 1.847697 -1.069856 145 1 0 10.490222 1.286847 -0.162454 146 1 0 10.762276 2.812720 -1.032786 147 1 0 10.617202 1.286847 -1.933034 148 6 0 -4.961609 -2.062134 -2.160454 149 1 0 -4.582874 -2.627048 -3.024317 150 1 0 -4.710023 -2.627048 -1.251387 151 6 0 -6.461394 -1.847696 -2.268014 152 1 0 -6.978280 -2.812720 -2.305083 153 1 0 -6.706226 -1.286847 -3.175416 154 1 0 -6.833206 -1.286847 -1.404836 155 6 0 -1.585735 -2.118248 1.690899 156 6 0 -2.695365 -2.979766 1.611320 157 6 0 -2.492768 -4.367785 1.625850 158 6 0 -1.197106 -4.892310 1.718770 159 6 0 -0.094179 -4.038449 1.797869 160 6 0 -0.289316 -2.639959 1.783874 161 6 0 0.823606 -1.753210 1.863689 162 1 0 -7.334584 -3.262095 1.278610 163 6 0 -7.527146 -2.196972 1.264800 164 6 0 -7.924540 0.532724 1.236300 165 6 0 -8.847445 -1.716786 1.170112 166 6 0 -6.413510 -1.363080 1.344666 167 6 0 -6.619463 0.052804 1.329896 168 6 0 -9.052835 -0.305941 1.155382 169 1 0 -8.044320 1.608584 1.227710 170 6 0 -9.991269 -2.620924 1.088080 171 6 0 -12.209051 -4.372686 0.929028 172 6 0 -9.822457 -4.028906 1.100187 173 6 0 -11.301457 -2.094873 0.994118 174 6 0 -12.387656 -3.002810 0.916219 175 6 0 -10.889839 -4.901095 1.023638 176 1 0 -8.827651 -4.443905 1.171532 177 1 0 -13.395807 -2.621481 0.843918 178 6 0 -11.512172 -0.648336 0.979006 179 6 0 -11.919676 2.158337 0.949781 180 6 0 -12.812182 -0.090258 0.885773 181 6 0 -10.407094 0.231888 1.058259 182 6 0 -10.647792 1.629377 1.040997 183 6 0 -13.032594 1.273465 0.869966 184 1 0 -13.669060 -0.745158 0.824321 185 1 0 -9.812920 2.312357 1.100871 186 6 0 -5.111077 -1.924945 1.438073 187 6 0 -4.008261 -2.432339 1.517163 188 6 0 -5.529496 0.961883 1.408065 189 6 0 -4.607602 1.753210 1.474180 190 6 0 -3.494680 2.639959 1.553996 191 6 0 -1.291228 4.367785 1.712020 192 6 0 -3.689817 4.038449 1.540001 193 6 0 -2.198261 2.118247 1.646971 194 6 0 -1.088631 2.979766 1.726550 195 6 0 -2.586890 4.892310 1.619099 196 1 0 -4.698896 4.423638 1.467633 197 1 0 -2.049011 1.046466 1.657674 198 1 0 -0.451917 5.051572 1.772213 199 1 0 -1.734985 -1.046466 1.680195 200 1 0 -3.332079 -5.051572 1.565657 201 1 0 0.914900 -4.423638 1.870237 202 6 0 1.745500 -0.961883 1.929805 203 6 0 0.224265 2.432339 1.820707 204 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-0.096820 -2.712436 --------------------------------------------------------------------- TpmP2Tp trimer 3.6 long axis 1.00 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995599 -3.599992 -2.140381 2 6 0 -2.218735 -3.599992 -2.835913 3 6 0 -2.213955 -3.599992 -4.238706 4 6 0 -1.002200 -3.599992 -4.941665 5 6 0 0.213201 -3.599992 -4.252764 6 6 0 0.217305 -3.599992 -2.840662 7 6 0 1.447277 -3.599992 -2.120620 8 1 0 -6.863050 -3.599992 -2.457635 9 6 0 -6.903535 -3.599992 -1.375914 10 6 0 -6.911908 -3.599992 1.382692 11 6 0 -8.146014 -3.599992 -0.713356 12 6 0 -5.680331 -3.599992 -0.708299 13 6 0 -5.684501 -3.599992 0.722555 14 6 0 -8.150338 -3.599992 0.712430 15 1 0 -6.878640 -3.599992 2.464721 16 6 0 -9.409114 -3.599992 -1.446231 17 6 0 -11.857982 -3.599992 -2.865938 18 6 0 -9.440688 -3.599992 -2.863997 19 6 0 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-7.093780 457 1 0 2.673591 4.488734 -6.860877 458 1 0 2.673591 2.711250 -6.860877 459 6 0 1.644741 3.599992 -8.551979 460 1 0 2.526779 3.599992 -9.201459 461 1 0 1.045813 4.487556 -8.778670 462 1 0 1.045813 2.712428 -8.778670 --------------------------------------------------------------------- TpmP2Tp trimer 3.6 long axis 2.00 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995626 -3.600042 -2.140381 2 6 0 -3.218761 -3.600042 -2.835913 3 6 0 -3.213981 -3.600042 -4.238706 4 6 0 -2.002226 -3.600042 -4.941665 5 6 0 -0.786825 -3.600042 -4.252764 6 6 0 -0.782721 -3.600042 -2.840662 7 6 0 0.447251 -3.600042 -2.120620 8 1 0 -7.863076 -3.600042 -2.457635 9 6 0 -7.903561 -3.600042 -1.375914 10 6 0 -7.911934 -3.600042 1.382692 11 6 0 -9.146040 -3.600042 -0.713356 12 6 0 -6.680357 -3.600042 -0.708299 13 6 0 -6.684527 -3.600042 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6.860877 451 1 0 0.326430 4.488784 6.860877 452 6 0 1.355280 3.600042 8.551979 453 1 0 1.954208 2.712478 8.778670 454 1 0 0.473241 3.600042 9.201459 455 1 0 1.954208 4.487606 8.778670 456 6 0 3.069696 3.600042 -7.093780 457 1 0 3.673617 4.488784 -6.860877 458 1 0 3.673617 2.711300 -6.860877 459 6 0 2.644767 3.600042 -8.551979 460 1 0 3.526805 3.600042 -9.201459 461 1 0 2.045839 4.487606 -8.778670 462 1 0 2.045839 2.712478 -8.778670 --------------------------------------------------------------------- TpmP2Tp trimer 3.6 long axis 3.00 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995573 -3.599960 -2.140381 2 6 0 -4.218708 -3.599960 -2.835913 3 6 0 -4.213928 -3.599960 -4.238706 4 6 0 -3.002173 -3.599960 -4.941665 5 6 0 -1.786773 -3.599960 -4.252764 6 6 0 -1.782668 -3.599960 -2.840662 7 6 0 -0.552696 -3.599960 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-5.053551 3.599960 -7.812119 445 1 0 -6.539917 4.487322 -7.405960 446 1 0 -6.539917 2.712598 -7.405960 447 8 0 2.882582 3.599960 -6.301507 448 8 0 3.117358 3.599960 6.301507 449 6 0 1.930298 3.599960 7.093780 450 1 0 1.326377 2.711218 6.860877 451 1 0 1.326377 4.488702 6.860877 452 6 0 2.355227 3.599960 8.551979 453 1 0 2.954155 2.712396 8.778670 454 1 0 1.473188 3.599960 9.201459 455 1 0 2.954155 4.487524 8.778670 456 6 0 4.069643 3.599960 -7.093780 457 1 0 4.673564 4.488702 -6.860877 458 1 0 4.673564 2.711218 -6.860877 459 6 0 3.644714 3.599960 -8.551979 460 1 0 4.526752 3.599960 -9.201459 461 1 0 3.045786 4.487524 -8.778670 462 1 0 3.045786 2.712396 -8.778670 --------------------------------------------------------------------- TpmP2Tp trimer 3.6 long axis 4.00 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.995567 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-12.512069 -3.600018 -3.415872 23 1 0 -16.788198 -3.600018 -0.964070 24 6 0 -14.639660 -3.600018 0.722172 25 6 0 -14.647181 -3.600018 3.558416 26 6 0 -15.850986 -3.600018 1.458963 27 6 0 -13.418397 -3.600018 1.436867 28 6 0 -13.459652 -3.600018 2.854438 29 6 0 -15.876883 -3.600018 2.840232 30 1 0 -16.794047 -3.600018 0.932137 31 1 0 -12.534461 -3.600018 3.412182 32 6 0 -8.467164 -3.600018 -1.449183 33 6 0 -7.444384 -3.600018 -2.107839 34 6 0 -8.474183 -3.600018 1.467957 35 6 0 -7.447300 -3.600018 2.120620 36 6 0 -6.217328 -3.600018 2.840662 37 6 0 -3.786068 -3.600018 4.238706 38 6 0 -6.213223 -3.600018 4.252764 39 6 0 -5.004423 -3.600018 2.140381 40 6 0 -3.781287 -3.600018 2.835913 41 6 0 -4.997823 -3.600018 4.941665 42 1 0 -7.160252 -3.600018 4.777153 43 1 0 -5.007867 -3.600018 1.058210 44 1 0 -2.856356 -3.600018 4.796620 45 1 0 -4.992184 -3.600018 -1.058210 46 1 0 -7.143695 -3.600018 -4.796620 47 1 0 -2.839799 -3.600018 -4.777153 48 6 0 -1.525868 -3.600018 -1.467957 49 6 0 -2.555666 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13.361216 0.888860 -2.319635 241 6 0 14.334223 0.000000 -4.044410 242 1 0 15.331950 0.000000 -3.592147 243 1 0 14.238537 0.887257 -4.677817 244 1 0 14.238537 -0.887257 -4.677817 245 8 0 9.730150 0.000000 4.932243 246 8 0 11.975808 0.000000 3.641150 247 6 0 8.534623 0.000000 5.710256 248 1 0 7.933387 -0.888784 5.469795 249 1 0 7.933387 0.888784 5.469795 250 6 0 13.250681 0.000000 3.003822 251 1 0 13.347362 0.888905 2.363316 252 1 0 13.347362 -0.888905 2.363316 253 6 0 14.306502 0.000000 4.095801 254 1 0 15.307851 0.000000 3.651607 255 1 0 14.205579 -0.887236 4.728395 256 1 0 14.205579 0.887236 4.728395 257 6 0 8.943184 0.000000 7.173110 258 1 0 9.539888 -0.887362 7.405960 259 1 0 8.053521 0.000000 7.812119 260 1 0 9.539888 0.887362 7.405960 261 8 0 -9.730150 0.000000 -4.932243 262 8 0 -11.975808 0.000000 -3.641150 263 8 0 -9.762476 0.000000 4.914495 264 8 0 -11.999701 0.000000 3.608075 265 6 0 -13.269753 0.000000 2.960950 266 1 0 -13.361216 -0.888860 2.319635 267 1 0 -13.361216 0.888860 2.319635 268 6 0 -8.572627 0.000000 5.699815 269 1 0 -7.969598 -0.888812 5.463404 270 1 0 -7.969598 0.888812 5.463404 271 6 0 -14.334223 0.000000 4.044410 272 1 0 -14.238537 -0.887257 4.677817 273 1 0 -15.331950 0.000000 3.592147 274 1 0 -14.238537 0.887257 4.677817 275 6 0 -8.990965 0.000000 7.160036 276 1 0 -8.105935 0.000000 7.805564 277 1 0 -9.589348 -0.887287 7.388716 278 1 0 -9.589348 0.887287 7.388716 279 6 0 -13.250681 0.000000 -3.003822 280 1 0 -13.347362 0.888905 -2.363316 281 1 0 -13.347362 -0.888905 -2.363316 282 6 0 -14.306502 0.000000 -4.095801 283 1 0 -14.205579 0.887236 -4.728395 284 1 0 -15.307851 0.000000 -3.651607 285 1 0 -14.205579 -0.887236 -4.728395 286 6 0 -8.534623 0.000000 -5.710256 287 1 0 -7.933387 -0.888784 -5.469795 288 1 0 -7.933387 0.888784 -5.469795 289 6 0 -8.943184 0.000000 -7.173110 290 1 0 -8.053521 0.000000 -7.812119 291 1 0 -9.539888 0.887362 -7.405960 292 1 0 -9.539888 -0.887362 -7.405960 293 8 0 -0.117388 0.000000 -6.301507 294 8 0 0.117388 0.000000 6.301507 295 6 0 -1.069672 0.000000 7.093780 296 1 0 -1.673593 -0.888742 6.860877 297 1 0 -1.673593 0.888742 6.860877 298 6 0 -0.644744 0.000000 8.551979 299 1 0 -0.045816 -0.887564 8.778670 300 1 0 -1.526782 0.000000 9.201459 301 1 0 -0.045816 0.887564 8.778670 302 6 0 1.069672 0.000000 -7.093780 303 1 0 1.673593 0.888742 -6.860877 304 1 0 1.673593 -0.888742 -6.860877 305 6 0 0.644744 0.000000 -8.551979 306 1 0 1.526782 0.000000 -9.201459 307 1 0 0.045816 0.887564 -8.778670 308 1 0 0.045816 -0.887564 -8.778670 309 6 0 5.004423 3.600018 -2.140381 310 6 0 3.781287 3.600018 -2.835913 311 6 0 3.786068 3.600018 -4.238706 312 6 0 4.997823 3.600018 -4.941665 313 6 0 6.213223 3.600018 -4.252764 314 6 0 6.217328 3.600018 -2.840662 315 6 0 7.447300 3.600018 -2.120620 316 1 0 -0.863028 3.600018 -2.457635 317 6 0 -0.903512 3.600018 -1.375914 318 6 0 -0.911886 3.600018 1.382692 319 6 0 -2.145991 3.600018 -0.713356 320 6 0 0.319692 3.600018 -0.708299 321 6 0 0.315522 3.600018 0.722555 322 6 0 -2.150315 3.600018 0.712430 323 1 0 -0.878617 3.600018 2.464721 324 6 0 -3.409092 3.600018 -1.446231 325 6 0 -5.857959 3.600018 -2.865938 326 6 0 -3.440665 3.600018 -2.863997 327 6 0 -4.635047 3.600018 -0.739702 328 6 0 -5.841493 3.600018 -1.484508 329 6 0 -4.623379 3.600018 -3.576081 330 1 0 -2.512018 3.600018 -3.415872 331 1 0 -6.788147 3.600018 -0.964070 332 6 0 -4.639610 3.600018 0.722172 333 6 0 -4.647130 3.600018 3.558416 334 6 0 -5.850935 3.600018 1.458963 335 6 0 -3.418346 3.600018 1.436867 336 6 0 -3.459602 3.600018 2.854438 337 6 0 -5.876832 3.600018 2.840232 338 1 0 -6.793996 3.600018 0.932137 339 1 0 -2.534410 3.600018 3.412182 340 6 0 1.532887 3.600018 -1.449183 341 6 0 2.555666 3.600018 -2.107839 342 6 0 1.525868 3.600018 1.467957 343 6 0 2.552751 3.600018 2.120620 344 6 0 3.782723 3.600018 2.840662 345 6 0 6.213983 3.600018 4.238706 346 6 0 3.786827 3.600018 4.252764 347 6 0 4.995628 3.600018 2.140381 348 6 0 6.218763 3.600018 2.835913 349 6 0 5.002228 3.600018 4.941665 350 1 0 2.839799 3.600018 4.777153 351 1 0 4.992184 3.600018 1.058210 352 1 0 7.143695 3.600018 4.796620 353 1 0 5.007867 3.600018 -1.058210 354 1 0 2.856356 3.600018 -4.796620 355 1 0 7.160252 3.600018 -4.777153 356 6 0 8.474183 3.600018 -1.467957 357 6 0 7.444384 3.600018 2.107839 358 6 0 8.467164 3.600018 1.449183 359 6 0 9.684529 3.600018 -0.722555 360 6 0 12.146042 3.600018 0.713356 361 6 0 9.680359 3.600018 0.708299 362 6 0 10.911936 3.600018 -1.382692 363 6 0 12.150366 3.600018 -0.712430 364 6 0 10.903563 3.600018 1.375914 365 1 0 10.878668 3.600018 -2.464721 366 1 0 10.863078 3.600018 2.457635 367 6 0 13.418397 3.600018 -1.436867 368 6 0 15.876883 3.600018 -2.840232 369 6 0 14.639660 3.600018 -0.722172 370 6 0 13.459652 3.600018 -2.854438 371 6 0 14.647181 3.600018 -3.558416 372 6 0 15.850986 3.600018 -1.458963 373 1 0 12.534461 3.600018 -3.412182 374 1 0 16.794047 3.600018 -0.932137 375 6 0 13.409142 3.600018 1.446231 376 6 0 15.858010 3.600018 2.865938 377 6 0 13.440716 3.600018 2.863997 378 6 0 14.635098 3.600018 0.739702 379 6 0 15.841544 3.600018 1.484508 380 6 0 14.623430 3.600018 3.576081 381 1 0 12.512069 3.600018 3.415872 382 1 0 16.788198 3.600018 0.964070 383 8 0 16.999726 3.600018 -3.608074 384 8 0 14.762501 3.600018 -4.914495 385 6 0 13.572653 3.600018 -5.699815 386 1 0 12.969623 4.488830 -5.463404 387 1 0 12.969623 2.711206 -5.463404 388 6 0 13.990991 3.600018 -7.160036 389 1 0 14.589373 2.712731 -7.388716 390 1 0 14.589373 4.487305 -7.388716 391 1 0 13.105960 3.600018 -7.805564 392 6 0 18.269778 3.600018 -2.960950 393 1 0 18.361241 2.711158 -2.319635 394 1 0 18.361241 4.488878 -2.319635 395 6 0 19.334248 3.600018 -4.044410 396 1 0 20.331975 3.600018 -3.592147 397 1 0 19.238562 4.487275 -4.677817 398 1 0 19.238562 2.712761 -4.677817 399 8 0 14.730175 3.600018 4.932243 400 8 0 16.975833 3.600018 3.641150 401 6 0 13.534648 3.600018 5.710256 402 1 0 12.933413 2.711234 5.469795 403 1 0 12.933413 4.488802 5.469795 404 6 0 18.250707 3.600018 3.003822 405 1 0 18.347388 4.488923 2.363316 406 1 0 18.347388 2.711113 2.363316 407 6 0 19.306528 3.600018 4.095801 408 1 0 20.307876 3.600018 3.651607 409 1 0 19.205605 2.712782 4.728395 410 1 0 19.205605 4.487254 4.728395 411 6 0 13.943209 3.600018 7.173110 412 1 0 14.539913 2.712656 7.405960 413 1 0 13.053546 3.600018 7.812119 414 1 0 14.539913 4.487380 7.405960 415 8 0 -4.730125 3.600018 -4.932243 416 8 0 -6.975783 3.600018 -3.641150 417 8 0 -4.762450 3.600018 4.914495 418 8 0 -6.999675 3.600018 3.608075 419 6 0 -8.269727 3.600018 2.960950 420 1 0 -8.361190 2.711158 2.319635 421 1 0 -8.361190 4.488878 2.319635 422 6 0 -3.572602 3.600018 5.699815 423 1 0 -2.969572 2.711206 5.463404 424 1 0 -2.969572 4.488830 5.463404 425 6 0 -9.334197 3.600018 4.044410 426 1 0 -9.238511 2.712761 4.677817 427 1 0 -10.331924 3.600018 3.592147 428 1 0 -9.238511 4.487275 4.677817 429 6 0 -3.990940 3.600018 7.160036 430 1 0 -3.105910 3.600018 7.805564 431 1 0 -4.589323 2.712731 7.388716 432 1 0 -4.589323 4.487305 7.388716 433 6 0 -8.250656 3.600018 -3.003822 434 1 0 -8.347337 4.488923 -2.363316 435 1 0 -8.347337 2.711113 -2.363316 436 6 0 -9.306477 3.600018 -4.095801 437 1 0 -9.205554 4.487254 -4.728395 438 1 0 -10.307825 3.600018 -3.651607 439 1 0 -9.205554 2.712782 -4.728395 440 6 0 -3.534598 3.600018 -5.710256 441 1 0 -2.933362 2.711234 -5.469795 442 1 0 -2.933362 4.488802 -5.469795 443 6 0 -3.943159 3.600018 -7.173110 444 1 0 -3.053496 3.600018 -7.812119 445 1 0 -4.539862 4.487380 -7.405960 446 1 0 -4.539862 2.712656 -7.405960 447 8 0 4.882637 3.600018 -6.301507 448 8 0 5.117413 3.600018 6.301507 449 6 0 3.930353 3.600018 7.093780 450 1 0 3.326432 2.711276 6.860877 451 1 0 3.326432 4.488760 6.860877 452 6 0 4.355282 3.600018 8.551979 453 1 0 4.954210 2.712454 8.778670 454 1 0 3.473243 3.600018 9.201459 455 1 0 4.954210 4.487582 8.778670 456 6 0 6.069698 3.600018 -7.093780 457 1 0 6.673619 4.488760 -6.860877 458 1 0 6.673619 2.711276 -6.860877 459 6 0 5.644769 3.600018 -8.551979 460 1 0 6.526807 3.600018 -9.201459 461 1 0 5.045841 4.487582 -8.778670 462 1 0 5.045841 2.712454 -8.778670 --------------------------------------------------------------------- Compound 6 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.730762 0.002108 2 6 0 0.000000 1.439629 -1.221927 3 6 0 0.000000 2.857299 -1.183823 4 6 0 0.000000 3.565925 0.001263 5 6 0 0.000000 2.852832 1.233182 6 6 0 0.000000 1.471809 1.211417 7 6 0 0.000000 -0.730762 0.002108 8 6 0 0.000000 -1.439629 -1.221927 9 6 0 0.000000 -2.857299 -1.183823 10 6 0 0.000000 -3.565925 0.001263 11 6 0 0.000000 -2.852832 1.233182 12 6 0 0.000000 -1.471809 1.211417 13 1 0 0.000000 3.412229 -2.110622 14 1 0 0.000000 0.947758 2.156125 15 1 0 0.000000 -3.412229 -2.110622 16 1 0 0.000000 -0.947758 2.156125 17 6 0 0.000000 -0.712110 -2.490421 18 6 0 0.000000 -1.383057 -3.735292 19 6 0 0.000000 0.712110 -2.490421 20 6 0 0.000000 -0.700806 -4.938074 21 1 0 0.000000 -2.466529 -3.764697 22 6 0 0.000000 1.383057 -3.735292 23 6 0 0.000000 0.700806 -4.938074 24 1 0 0.000000 -1.251866 -5.874680 25 1 0 0.000000 2.466529 -3.764697 26 1 0 0.000000 1.251866 -5.874680 27 8 0 0.000000 -4.923347 0.111015 28 8 0 0.000000 -3.624541 2.354939 29 8 0 0.000000 3.624541 2.354939 30 8 0 0.000000 4.923347 0.111015 31 6 0 0.000000 -5.703052 -1.081647 32 1 0 -0.888537 -5.464351 -1.684352 33 1 0 0.888537 -5.464351 -1.684352 34 6 0 0.000000 -2.981266 3.625889 35 1 0 0.888699 -2.339984 3.720393 36 1 0 -0.888699 -2.339984 3.720393 37 6 0 0.000000 2.981266 3.625889 38 1 0 -0.888699 2.339984 3.720393 39 1 0 0.888699 2.339984 3.720393 40 6 0 0.000000 5.703052 -1.081647 41 1 0 0.888537 5.464351 -1.684352 42 1 0 -0.888537 5.464351 -1.684352 43 6 0 0.000000 7.165484 -0.670744 44 1 0 0.000000 7.806526 -1.558985 45 1 0 -0.887176 7.397151 -0.073388 46 1 0 0.887176 7.397151 -0.073388 47 6 0 0.000000 4.068149 4.687240 48 1 0 0.000000 3.619516 5.686598 49 1 0 0.887116 4.701286 4.589147 50 1 0 -0.887116 4.701286 4.589147 51 6 0 0.000000 -4.068149 4.687240 52 1 0 0.887116 -4.701286 4.589147 53 1 0 0.000000 -3.619516 5.686598 54 1 0 -0.887116 -4.701286 4.589147 55 6 0 0.000000 -7.165484 -0.670744 56 1 0 0.000000 -7.806526 -1.558985 57 1 0 0.887176 -7.397151 -0.073388 58 1 0 -0.887176 -7.397151 -0.073388 --------------------------------------------------------------------- Compound 6 dimer 3.5 long axis 0.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730762 1.750000 0.002108 2 6 0 1.439629 1.750000 -1.221927 3 6 0 2.857299 1.750000 -1.183823 4 6 0 3.565925 1.750000 0.001263 5 6 0 2.852832 1.750000 1.233182 6 6 0 1.471809 1.750000 1.211417 7 6 0 -0.730762 1.750000 0.002108 8 6 0 -1.439629 1.750000 -1.221927 9 6 0 -2.857299 1.750000 -1.183823 10 6 0 -3.565925 1.750000 0.001263 11 6 0 -2.852832 1.750000 1.233182 12 6 0 -1.471809 1.750000 1.211417 13 1 0 3.412229 1.750000 -2.110622 14 1 0 0.947758 1.750000 2.156125 15 1 0 -3.412229 1.750000 -2.110622 16 1 0 -0.947758 1.750000 2.156125 17 6 0 -0.712110 1.750000 -2.490421 18 6 0 -1.383057 1.750000 -3.735292 19 6 0 0.712110 1.750000 -2.490421 20 6 0 -0.700806 1.750000 -4.938074 21 1 0 -2.466529 1.750000 -3.764697 22 6 0 1.383057 1.750000 -3.735292 23 6 0 0.700806 1.750000 -4.938074 24 1 0 -1.251866 1.750000 -5.874680 25 1 0 2.466529 1.750000 -3.764697 26 1 0 1.251866 1.750000 -5.874680 27 8 0 -4.923347 1.750000 0.111015 28 8 0 -3.624541 1.750000 2.354939 29 8 0 3.624541 1.750000 2.354939 30 8 0 4.923347 1.750000 0.111015 31 6 0 -5.703052 1.750000 -1.081647 32 1 0 -5.464351 2.638537 -1.684352 33 1 0 -5.464351 0.861463 -1.684352 34 6 0 -2.981266 1.750000 3.625889 35 1 0 -2.339984 0.861301 3.720393 36 1 0 -2.339984 2.638699 3.720393 37 6 0 2.981266 1.750000 3.625889 38 1 0 2.339984 2.638699 3.720393 39 1 0 2.339984 0.861301 3.720393 40 6 0 5.703052 1.750000 -1.081647 41 1 0 5.464351 0.861463 -1.684352 42 1 0 5.464351 2.638537 -1.684352 43 6 0 7.165484 1.750000 -0.670744 44 1 0 7.806526 1.750000 -1.558985 45 1 0 7.397151 2.637176 -0.073388 46 1 0 7.397151 0.862824 -0.073388 47 6 0 4.068149 1.750000 4.687240 48 1 0 3.619516 1.750000 5.686598 49 1 0 4.701286 0.862884 4.589147 50 1 0 4.701286 2.637116 4.589147 51 6 0 -4.068149 1.750000 4.687240 52 1 0 -4.701286 0.862884 4.589147 53 1 0 -3.619516 1.750000 5.686598 54 1 0 -4.701286 2.637116 4.589147 55 6 0 -7.165484 1.750000 -0.670744 56 1 0 -7.806526 1.750000 -1.558985 57 1 0 -7.397151 0.862824 -0.073388 58 1 0 -7.397151 2.637176 -0.073388 59 6 0 0.730762 -1.750000 0.002108 60 6 0 1.439629 -1.750000 -1.221927 61 6 0 2.857299 -1.750000 -1.183823 62 6 0 3.565925 -1.750000 0.001263 63 6 0 2.852832 -1.750000 1.233182 64 6 0 1.471809 -1.750000 1.211417 65 6 0 -0.730762 -1.750000 0.002108 66 6 0 -1.439629 -1.750000 -1.221927 67 6 0 -2.857299 -1.750000 -1.183823 68 6 0 -3.565925 -1.750000 0.001263 69 6 0 -2.852832 -1.750000 1.233182 70 6 0 -1.471809 -1.750000 1.211417 71 1 0 3.412229 -1.750000 -2.110622 72 1 0 0.947758 -1.750000 2.156125 73 1 0 -3.412229 -1.750000 -2.110622 74 1 0 -0.947758 -1.750000 2.156125 75 6 0 -0.712110 -1.750000 -2.490421 76 6 0 -1.383057 -1.750000 -3.735292 77 6 0 0.712110 -1.750000 -2.490421 78 6 0 -0.700806 -1.750000 -4.938074 79 1 0 -2.466529 -1.750000 -3.764697 80 6 0 1.383057 -1.750000 -3.735292 81 6 0 0.700806 -1.750000 -4.938074 82 1 0 -1.251866 -1.750000 -5.874680 83 1 0 2.466529 -1.750000 -3.764697 84 1 0 1.251866 -1.750000 -5.874680 85 8 0 -4.923347 -1.750000 0.111015 86 8 0 -3.624541 -1.750000 2.354939 87 8 0 3.624541 -1.750000 2.354939 88 8 0 4.923347 -1.750000 0.111015 89 6 0 -5.703052 -1.750000 -1.081647 90 1 0 -5.464351 -0.861463 -1.684352 91 1 0 -5.464351 -2.638537 -1.684352 92 6 0 -2.981266 -1.750000 3.625889 93 1 0 -2.339984 -2.638699 3.720393 94 1 0 -2.339984 -0.861301 3.720393 95 6 0 2.981266 -1.750000 3.625889 96 1 0 2.339984 -0.861301 3.720393 97 1 0 2.339984 -2.638699 3.720393 98 6 0 5.703052 -1.750000 -1.081647 99 1 0 5.464351 -2.638537 -1.684352 100 1 0 5.464351 -0.861463 -1.684352 101 6 0 7.165484 -1.750000 -0.670744 102 1 0 7.806526 -1.750000 -1.558985 103 1 0 7.397151 -0.862824 -0.073388 104 1 0 7.397151 -2.637176 -0.073388 105 6 0 4.068149 -1.750000 4.687240 106 1 0 3.619516 -1.750000 5.686598 107 1 0 4.701286 -2.637116 4.589147 108 1 0 4.701286 -0.862884 4.589147 109 6 0 -4.068149 -1.750000 4.687240 110 1 0 -4.701286 -2.637116 4.589147 111 1 0 -3.619516 -1.750000 5.686598 112 1 0 -4.701286 -0.862884 4.589147 113 6 0 -7.165484 -1.750000 -0.670744 114 1 0 -7.806526 -1.750000 -1.558985 115 1 0 -7.397151 -2.637176 -0.073388 116 1 0 -7.397151 -0.862824 -0.073388 --------------------------------------------------------------------- Compound 6 dimer 3.5 long axis 0.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 -0.247892 -0.730762 2 6 0 -1.750000 -1.471927 -1.439629 3 6 0 -1.750000 -1.433823 -2.857299 4 6 0 -1.750000 -0.248737 -3.565925 5 6 0 -1.750000 0.983182 -2.852832 6 6 0 -1.750000 0.961417 -1.471809 7 6 0 -1.750000 -0.247892 0.730762 8 6 0 -1.750000 -1.471927 1.439629 9 6 0 -1.750000 -1.433823 2.857299 10 6 0 -1.750000 -0.248737 3.565925 11 6 0 -1.750000 0.983182 2.852832 12 6 0 -1.750000 0.961417 1.471809 13 1 0 -1.750000 -2.360622 -3.412229 14 1 0 -1.750000 1.906125 -0.947758 15 1 0 -1.750000 -2.360622 3.412229 16 1 0 -1.750000 1.906125 0.947758 17 6 0 -1.750000 -2.740421 0.712110 18 6 0 -1.750000 -3.985292 1.383057 19 6 0 -1.750000 -2.740421 -0.712110 20 6 0 -1.750000 -5.188074 0.700806 21 1 0 -1.750000 -4.014697 2.466529 22 6 0 -1.750000 -3.985292 -1.383057 23 6 0 -1.750000 -5.188074 -0.700806 24 1 0 -1.750000 -6.124680 1.251866 25 1 0 -1.750000 -4.014697 -2.466529 26 1 0 -1.750000 -6.124680 -1.251866 27 8 0 -1.750000 -0.138985 4.923347 28 8 0 -1.750000 2.104939 3.624541 29 8 0 -1.750000 2.104939 -3.624541 30 8 0 -1.750000 -0.138985 -4.923347 31 6 0 -1.750000 -1.331647 5.703052 32 1 0 -2.638537 -1.934352 5.464351 33 1 0 -0.861463 -1.934352 5.464351 34 6 0 -1.750000 3.375889 2.981266 35 1 0 -0.861301 3.470393 2.339984 36 1 0 -2.638699 3.470393 2.339984 37 6 0 -1.750000 3.375889 -2.981266 38 1 0 -2.638699 3.470393 -2.339984 39 1 0 -0.861301 3.470393 -2.339984 40 6 0 -1.750000 -1.331647 -5.703052 41 1 0 -0.861463 -1.934352 -5.464351 42 1 0 -2.638537 -1.934352 -5.464351 43 6 0 -1.750000 -0.920744 -7.165484 44 1 0 -1.750000 -1.808985 -7.806526 45 1 0 -2.637176 -0.323388 -7.397151 46 1 0 -0.862824 -0.323388 -7.397151 47 6 0 -1.750000 4.437240 -4.068149 48 1 0 -1.750000 5.436598 -3.619516 49 1 0 -0.862884 4.339147 -4.701286 50 1 0 -2.637116 4.339147 -4.701286 51 6 0 -1.750000 4.437240 4.068149 52 1 0 -0.862884 4.339147 4.701286 53 1 0 -1.750000 5.436598 3.619516 54 1 0 -2.637116 4.339147 4.701286 55 6 0 -1.750000 -0.920744 7.165484 56 1 0 -1.750000 -1.808985 7.806526 57 1 0 -0.862824 -0.323388 7.397151 58 1 0 -2.637176 -0.323388 7.397151 59 6 0 1.750000 0.252108 -0.730762 60 6 0 1.750000 -0.971927 -1.439629 61 6 0 1.750000 -0.933823 -2.857299 62 6 0 1.750000 0.251263 -3.565925 63 6 0 1.750000 1.483182 -2.852832 64 6 0 1.750000 1.461417 -1.471809 65 6 0 1.750000 0.252108 0.730762 66 6 0 1.750000 -0.971927 1.439629 67 6 0 1.750000 -0.933823 2.857299 68 6 0 1.750000 0.251263 3.565925 69 6 0 1.750000 1.483182 2.852832 70 6 0 1.750000 1.461417 1.471809 71 1 0 1.750000 -1.860622 -3.412229 72 1 0 1.750000 2.406125 -0.947758 73 1 0 1.750000 -1.860622 3.412229 74 1 0 1.750000 2.406125 0.947758 75 6 0 1.750000 -2.240421 0.712110 76 6 0 1.750000 -3.485292 1.383057 77 6 0 1.750000 -2.240421 -0.712110 78 6 0 1.750000 -4.688074 0.700806 79 1 0 1.750000 -3.514697 2.466529 80 6 0 1.750000 -3.485292 -1.383057 81 6 0 1.750000 -4.688074 -0.700806 82 1 0 1.750000 -5.624680 1.251866 83 1 0 1.750000 -3.514697 -2.466529 84 1 0 1.750000 -5.624680 -1.251866 85 8 0 1.750000 0.361015 4.923347 86 8 0 1.750000 2.604939 3.624541 87 8 0 1.750000 2.604939 -3.624541 88 8 0 1.750000 0.361015 -4.923347 89 6 0 1.750000 -0.831647 5.703052 90 1 0 0.861463 -1.434352 5.464351 91 1 0 2.638537 -1.434352 5.464351 92 6 0 1.750000 3.875889 2.981266 93 1 0 2.638699 3.970393 2.339984 94 1 0 0.861301 3.970393 2.339984 95 6 0 1.750000 3.875889 -2.981266 96 1 0 0.861301 3.970393 -2.339984 97 1 0 2.638699 3.970393 -2.339984 98 6 0 1.750000 -0.831647 -5.703052 99 1 0 2.638537 -1.434352 -5.464351 100 1 0 0.861463 -1.434352 -5.464351 101 6 0 1.750000 -0.420744 -7.165484 102 1 0 1.750000 -1.308985 -7.806526 103 1 0 0.862824 0.176612 -7.397151 104 1 0 2.637176 0.176612 -7.397151 105 6 0 1.750000 4.937240 -4.068149 106 1 0 1.750000 5.936598 -3.619516 107 1 0 2.637116 4.839147 -4.701286 108 1 0 0.862884 4.839147 -4.701286 109 6 0 1.750000 4.937240 4.068149 110 1 0 2.637116 4.839147 4.701286 111 1 0 1.750000 5.936598 3.619516 112 1 0 0.862884 4.839147 4.701286 113 6 0 1.750000 -0.420744 7.165484 114 1 0 1.750000 -1.308985 7.806526 115 1 0 2.637176 0.176612 7.397151 116 1 0 0.862824 0.176612 7.397151 --------------------------------------------------------------------- Compound 6 dimer 3.5 long axis 1.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 -0.497892 -0.730762 2 6 0 -1.750000 -1.721927 -1.439629 3 6 0 -1.750000 -1.683823 -2.857299 4 6 0 -1.750000 -0.498737 -3.565925 5 6 0 -1.750000 0.733182 -2.852832 6 6 0 -1.750000 0.711417 -1.471809 7 6 0 -1.750000 -0.497892 0.730762 8 6 0 -1.750000 -1.721927 1.439629 9 6 0 -1.750000 -1.683823 2.857299 10 6 0 -1.750000 -0.498737 3.565925 11 6 0 -1.750000 0.733182 2.852832 12 6 0 -1.750000 0.711417 1.471809 13 1 0 -1.750000 -2.610622 -3.412229 14 1 0 -1.750000 1.656125 -0.947758 15 1 0 -1.750000 -2.610622 3.412229 16 1 0 -1.750000 1.656125 0.947758 17 6 0 -1.750000 -2.990421 0.712110 18 6 0 -1.750000 -4.235292 1.383057 19 6 0 -1.750000 -2.990421 -0.712110 20 6 0 -1.750000 -5.438074 0.700806 21 1 0 -1.750000 -4.264697 2.466529 22 6 0 -1.750000 -4.235292 -1.383057 23 6 0 -1.750000 -5.438074 -0.700806 24 1 0 -1.750000 -6.374680 1.251866 25 1 0 -1.750000 -4.264697 -2.466529 26 1 0 -1.750000 -6.374680 -1.251866 27 8 0 -1.750000 -0.388985 4.923347 28 8 0 -1.750000 1.854939 3.624541 29 8 0 -1.750000 1.854939 -3.624541 30 8 0 -1.750000 -0.388985 -4.923347 31 6 0 -1.750000 -1.581647 5.703052 32 1 0 -2.638537 -2.184352 5.464351 33 1 0 -0.861463 -2.184352 5.464351 34 6 0 -1.750000 3.125889 2.981266 35 1 0 -0.861301 3.220393 2.339984 36 1 0 -2.638699 3.220393 2.339984 37 6 0 -1.750000 3.125889 -2.981266 38 1 0 -2.638699 3.220393 -2.339984 39 1 0 -0.861301 3.220393 -2.339984 40 6 0 -1.750000 -1.581647 -5.703052 41 1 0 -0.861463 -2.184352 -5.464351 42 1 0 -2.638537 -2.184352 -5.464351 43 6 0 -1.750000 -1.170744 -7.165484 44 1 0 -1.750000 -2.058985 -7.806526 45 1 0 -2.637176 -0.573388 -7.397151 46 1 0 -0.862824 -0.573388 -7.397151 47 6 0 -1.750000 4.187240 -4.068149 48 1 0 -1.750000 5.186598 -3.619516 49 1 0 -0.862884 4.089147 -4.701286 50 1 0 -2.637116 4.089147 -4.701286 51 6 0 -1.750000 4.187240 4.068149 52 1 0 -0.862884 4.089147 4.701286 53 1 0 -1.750000 5.186598 3.619516 54 1 0 -2.637116 4.089147 4.701286 55 6 0 -1.750000 -1.170744 7.165484 56 1 0 -1.750000 -2.058985 7.806526 57 1 0 -0.862824 -0.573388 7.397151 58 1 0 -2.637176 -0.573388 7.397151 59 6 0 1.750000 0.502108 -0.730762 60 6 0 1.750000 -0.721927 -1.439629 61 6 0 1.750000 -0.683823 -2.857299 62 6 0 1.750000 0.501263 -3.565925 63 6 0 1.750000 1.733182 -2.852832 64 6 0 1.750000 1.711417 -1.471809 65 6 0 1.750000 0.502108 0.730762 66 6 0 1.750000 -0.721927 1.439629 67 6 0 1.750000 -0.683823 2.857299 68 6 0 1.750000 0.501263 3.565925 69 6 0 1.750000 1.733182 2.852832 70 6 0 1.750000 1.711417 1.471809 71 1 0 1.750000 -1.610622 -3.412229 72 1 0 1.750000 2.656125 -0.947758 73 1 0 1.750000 -1.610622 3.412229 74 1 0 1.750000 2.656125 0.947758 75 6 0 1.750000 -1.990421 0.712110 76 6 0 1.750000 -3.235292 1.383057 77 6 0 1.750000 -1.990421 -0.712110 78 6 0 1.750000 -4.438074 0.700806 79 1 0 1.750000 -3.264697 2.466529 80 6 0 1.750000 -3.235292 -1.383057 81 6 0 1.750000 -4.438074 -0.700806 82 1 0 1.750000 -5.374680 1.251866 83 1 0 1.750000 -3.264697 -2.466529 84 1 0 1.750000 -5.374680 -1.251866 85 8 0 1.750000 0.611015 4.923347 86 8 0 1.750000 2.854939 3.624541 87 8 0 1.750000 2.854939 -3.624541 88 8 0 1.750000 0.611015 -4.923347 89 6 0 1.750000 -0.581647 5.703052 90 1 0 0.861463 -1.184352 5.464351 91 1 0 2.638537 -1.184352 5.464351 92 6 0 1.750000 4.125889 2.981266 93 1 0 2.638699 4.220393 2.339984 94 1 0 0.861301 4.220393 2.339984 95 6 0 1.750000 4.125889 -2.981266 96 1 0 0.861301 4.220393 -2.339984 97 1 0 2.638699 4.220393 -2.339984 98 6 0 1.750000 -0.581647 -5.703052 99 1 0 2.638537 -1.184352 -5.464351 100 1 0 0.861463 -1.184352 -5.464351 101 6 0 1.750000 -0.170744 -7.165484 102 1 0 1.750000 -1.058985 -7.806526 103 1 0 0.862824 0.426612 -7.397151 104 1 0 2.637176 0.426612 -7.397151 105 6 0 1.750000 5.187240 -4.068149 106 1 0 1.750000 6.186598 -3.619516 107 1 0 2.637116 5.089147 -4.701286 108 1 0 0.862884 5.089147 -4.701286 109 6 0 1.750000 5.187240 4.068149 110 1 0 2.637116 5.089147 4.701286 111 1 0 1.750000 6.186598 3.619516 112 1 0 0.862884 5.089147 4.701286 113 6 0 1.750000 -0.170744 7.165484 114 1 0 1.750000 -1.058985 7.806526 115 1 0 2.637176 0.426612 7.397151 116 1 0 0.862824 0.426612 7.397151 --------------------------------------------------------------------- Compound 6 dimer 3.5 long axis 1.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 -0.747892 -0.730762 2 6 0 -1.750000 -1.971927 -1.439629 3 6 0 -1.750000 -1.933823 -2.857299 4 6 0 -1.750000 -0.748737 -3.565925 5 6 0 -1.750000 0.483182 -2.852832 6 6 0 -1.750000 0.461417 -1.471809 7 6 0 -1.750000 -0.747892 0.730762 8 6 0 -1.750000 -1.971927 1.439629 9 6 0 -1.750000 -1.933823 2.857299 10 6 0 -1.750000 -0.748737 3.565925 11 6 0 -1.750000 0.483182 2.852832 12 6 0 -1.750000 0.461417 1.471809 13 1 0 -1.750000 -2.860622 -3.412229 14 1 0 -1.750000 1.406125 -0.947758 15 1 0 -1.750000 -2.860622 3.412229 16 1 0 -1.750000 1.406125 0.947758 17 6 0 -1.750000 -3.240421 0.712110 18 6 0 -1.750000 -4.485292 1.383057 19 6 0 -1.750000 -3.240421 -0.712110 20 6 0 -1.750000 -5.688074 0.700806 21 1 0 -1.750000 -4.514697 2.466529 22 6 0 -1.750000 -4.485292 -1.383057 23 6 0 -1.750000 -5.688074 -0.700806 24 1 0 -1.750000 -6.624680 1.251866 25 1 0 -1.750000 -4.514697 -2.466529 26 1 0 -1.750000 -6.624680 -1.251866 27 8 0 -1.750000 -0.638985 4.923347 28 8 0 -1.750000 1.604939 3.624541 29 8 0 -1.750000 1.604939 -3.624541 30 8 0 -1.750000 -0.638985 -4.923347 31 6 0 -1.750000 -1.831647 5.703052 32 1 0 -2.638537 -2.434352 5.464351 33 1 0 -0.861463 -2.434352 5.464351 34 6 0 -1.750000 2.875889 2.981266 35 1 0 -0.861301 2.970393 2.339984 36 1 0 -2.638699 2.970393 2.339984 37 6 0 -1.750000 2.875889 -2.981266 38 1 0 -2.638699 2.970393 -2.339984 39 1 0 -0.861301 2.970393 -2.339984 40 6 0 -1.750000 -1.831647 -5.703052 41 1 0 -0.861463 -2.434352 -5.464351 42 1 0 -2.638537 -2.434352 -5.464351 43 6 0 -1.750000 -1.420744 -7.165484 44 1 0 -1.750000 -2.308985 -7.806526 45 1 0 -2.637176 -0.823388 -7.397151 46 1 0 -0.862824 -0.823388 -7.397151 47 6 0 -1.750000 3.937240 -4.068149 48 1 0 -1.750000 4.936598 -3.619516 49 1 0 -0.862884 3.839147 -4.701286 50 1 0 -2.637116 3.839147 -4.701286 51 6 0 -1.750000 3.937240 4.068149 52 1 0 -0.862884 3.839147 4.701286 53 1 0 -1.750000 4.936598 3.619516 54 1 0 -2.637116 3.839147 4.701286 55 6 0 -1.750000 -1.420744 7.165484 56 1 0 -1.750000 -2.308985 7.806526 57 1 0 -0.862824 -0.823388 7.397151 58 1 0 -2.637176 -0.823388 7.397151 59 6 0 1.750000 0.752108 -0.730762 60 6 0 1.750000 -0.471927 -1.439629 61 6 0 1.750000 -0.433823 -2.857299 62 6 0 1.750000 0.751263 -3.565925 63 6 0 1.750000 1.983182 -2.852832 64 6 0 1.750000 1.961417 -1.471809 65 6 0 1.750000 0.752108 0.730762 66 6 0 1.750000 -0.471927 1.439629 67 6 0 1.750000 -0.433823 2.857299 68 6 0 1.750000 0.751263 3.565925 69 6 0 1.750000 1.983182 2.852832 70 6 0 1.750000 1.961417 1.471809 71 1 0 1.750000 -1.360622 -3.412229 72 1 0 1.750000 2.906125 -0.947758 73 1 0 1.750000 -1.360622 3.412229 74 1 0 1.750000 2.906125 0.947758 75 6 0 1.750000 -1.740421 0.712110 76 6 0 1.750000 -2.985292 1.383057 77 6 0 1.750000 -1.740421 -0.712110 78 6 0 1.750000 -4.188074 0.700806 79 1 0 1.750000 -3.014697 2.466529 80 6 0 1.750000 -2.985292 -1.383057 81 6 0 1.750000 -4.188074 -0.700806 82 1 0 1.750000 -5.124680 1.251866 83 1 0 1.750000 -3.014697 -2.466529 84 1 0 1.750000 -5.124680 -1.251866 85 8 0 1.750000 0.861015 4.923347 86 8 0 1.750000 3.104939 3.624541 87 8 0 1.750000 3.104939 -3.624541 88 8 0 1.750000 0.861015 -4.923347 89 6 0 1.750000 -0.331647 5.703052 90 1 0 0.861463 -0.934352 5.464351 91 1 0 2.638537 -0.934352 5.464351 92 6 0 1.750000 4.375889 2.981266 93 1 0 2.638699 4.470393 2.339984 94 1 0 0.861301 4.470393 2.339984 95 6 0 1.750000 4.375889 -2.981266 96 1 0 0.861301 4.470393 -2.339984 97 1 0 2.638699 4.470393 -2.339984 98 6 0 1.750000 -0.331647 -5.703052 99 1 0 2.638537 -0.934352 -5.464351 100 1 0 0.861463 -0.934352 -5.464351 101 6 0 1.750000 0.079256 -7.165484 102 1 0 1.750000 -0.808985 -7.806526 103 1 0 0.862824 0.676612 -7.397151 104 1 0 2.637176 0.676612 -7.397151 105 6 0 1.750000 5.437240 -4.068149 106 1 0 1.750000 6.436598 -3.619516 107 1 0 2.637116 5.339147 -4.701286 108 1 0 0.862884 5.339147 -4.701286 109 6 0 1.750000 5.437240 4.068149 110 1 0 2.637116 5.339147 4.701286 111 1 0 1.750000 6.436598 3.619516 112 1 0 0.862884 5.339147 4.701286 113 6 0 1.750000 0.079256 7.165484 114 1 0 1.750000 -0.808985 7.806526 115 1 0 2.637176 0.676612 7.397151 116 1 0 0.862824 0.676612 7.397151 --------------------------------------------------------------------- Compound 6 dimer 3.5 long axis 2.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 -0.997892 -0.730762 2 6 0 -1.750000 -2.221927 -1.439629 3 6 0 -1.750000 -2.183823 -2.857299 4 6 0 -1.750000 -0.998737 -3.565925 5 6 0 -1.750000 0.233182 -2.852832 6 6 0 -1.750000 0.211417 -1.471809 7 6 0 -1.750000 -0.997892 0.730762 8 6 0 -1.750000 -2.221927 1.439629 9 6 0 -1.750000 -2.183823 2.857299 10 6 0 -1.750000 -0.998737 3.565925 11 6 0 -1.750000 0.233182 2.852832 12 6 0 -1.750000 0.211417 1.471809 13 1 0 -1.750000 -3.110622 -3.412229 14 1 0 -1.750000 1.156125 -0.947758 15 1 0 -1.750000 -3.110622 3.412229 16 1 0 -1.750000 1.156125 0.947758 17 6 0 -1.750000 -3.490421 0.712110 18 6 0 -1.750000 -4.735292 1.383057 19 6 0 -1.750000 -3.490421 -0.712110 20 6 0 -1.750000 -5.938074 0.700806 21 1 0 -1.750000 -4.764697 2.466529 22 6 0 -1.750000 -4.735292 -1.383057 23 6 0 -1.750000 -5.938074 -0.700806 24 1 0 -1.750000 -6.874680 1.251866 25 1 0 -1.750000 -4.764697 -2.466529 26 1 0 -1.750000 -6.874680 -1.251866 27 8 0 -1.750000 -0.888985 4.923347 28 8 0 -1.750000 1.354939 3.624541 29 8 0 -1.750000 1.354939 -3.624541 30 8 0 -1.750000 -0.888985 -4.923347 31 6 0 -1.750000 -2.081647 5.703052 32 1 0 -2.638537 -2.684352 5.464351 33 1 0 -0.861463 -2.684352 5.464351 34 6 0 -1.750000 2.625889 2.981266 35 1 0 -0.861301 2.720393 2.339984 36 1 0 -2.638699 2.720393 2.339984 37 6 0 -1.750000 2.625889 -2.981266 38 1 0 -2.638699 2.720393 -2.339984 39 1 0 -0.861301 2.720393 -2.339984 40 6 0 -1.750000 -2.081647 -5.703052 41 1 0 -0.861463 -2.684352 -5.464351 42 1 0 -2.638537 -2.684352 -5.464351 43 6 0 -1.750000 -1.670744 -7.165484 44 1 0 -1.750000 -2.558985 -7.806526 45 1 0 -2.637176 -1.073388 -7.397151 46 1 0 -0.862824 -1.073388 -7.397151 47 6 0 -1.750000 3.687240 -4.068149 48 1 0 -1.750000 4.686598 -3.619516 49 1 0 -0.862884 3.589147 -4.701286 50 1 0 -2.637116 3.589147 -4.701286 51 6 0 -1.750000 3.687240 4.068149 52 1 0 -0.862884 3.589147 4.701286 53 1 0 -1.750000 4.686598 3.619516 54 1 0 -2.637116 3.589147 4.701286 55 6 0 -1.750000 -1.670744 7.165484 56 1 0 -1.750000 -2.558985 7.806526 57 1 0 -0.862824 -1.073388 7.397151 58 1 0 -2.637176 -1.073388 7.397151 59 6 0 1.750000 1.002108 -0.730762 60 6 0 1.750000 -0.221927 -1.439629 61 6 0 1.750000 -0.183823 -2.857299 62 6 0 1.750000 1.001263 -3.565925 63 6 0 1.750000 2.233182 -2.852832 64 6 0 1.750000 2.211417 -1.471809 65 6 0 1.750000 1.002108 0.730762 66 6 0 1.750000 -0.221927 1.439629 67 6 0 1.750000 -0.183823 2.857299 68 6 0 1.750000 1.001263 3.565925 69 6 0 1.750000 2.233182 2.852832 70 6 0 1.750000 2.211417 1.471809 71 1 0 1.750000 -1.110622 -3.412229 72 1 0 1.750000 3.156125 -0.947758 73 1 0 1.750000 -1.110622 3.412229 74 1 0 1.750000 3.156125 0.947758 75 6 0 1.750000 -1.490421 0.712110 76 6 0 1.750000 -2.735292 1.383057 77 6 0 1.750000 -1.490421 -0.712110 78 6 0 1.750000 -3.938074 0.700806 79 1 0 1.750000 -2.764697 2.466529 80 6 0 1.750000 -2.735292 -1.383057 81 6 0 1.750000 -3.938074 -0.700806 82 1 0 1.750000 -4.874680 1.251866 83 1 0 1.750000 -2.764697 -2.466529 84 1 0 1.750000 -4.874680 -1.251866 85 8 0 1.750000 1.111015 4.923347 86 8 0 1.750000 3.354939 3.624541 87 8 0 1.750000 3.354939 -3.624541 88 8 0 1.750000 1.111015 -4.923347 89 6 0 1.750000 -0.081647 5.703052 90 1 0 0.861463 -0.684352 5.464351 91 1 0 2.638537 -0.684352 5.464351 92 6 0 1.750000 4.625889 2.981266 93 1 0 2.638699 4.720393 2.339984 94 1 0 0.861301 4.720393 2.339984 95 6 0 1.750000 4.625889 -2.981266 96 1 0 0.861301 4.720393 -2.339984 97 1 0 2.638699 4.720393 -2.339984 98 6 0 1.750000 -0.081647 -5.703052 99 1 0 2.638537 -0.684352 -5.464351 100 1 0 0.861463 -0.684352 -5.464351 101 6 0 1.750000 0.329256 -7.165484 102 1 0 1.750000 -0.558985 -7.806526 103 1 0 0.862824 0.926612 -7.397151 104 1 0 2.637176 0.926612 -7.397151 105 6 0 1.750000 5.687240 -4.068149 106 1 0 1.750000 6.686598 -3.619516 107 1 0 2.637116 5.589147 -4.701286 108 1 0 0.862884 5.589147 -4.701286 109 6 0 1.750000 5.687240 4.068149 110 1 0 2.637116 5.589147 4.701286 111 1 0 1.750000 6.686598 3.619516 112 1 0 0.862884 5.589147 4.701286 113 6 0 1.750000 0.329256 7.165484 114 1 0 1.750000 -0.558985 7.806526 115 1 0 2.637176 0.926612 7.397151 116 1 0 0.862824 0.926612 7.397151 --------------------------------------------------------------------- Compound 6 dimer 3.5 long axis 2.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 -1.247892 -0.730762 2 6 0 -1.750000 -2.471927 -1.439629 3 6 0 -1.750000 -2.433823 -2.857299 4 6 0 -1.750000 -1.248737 -3.565925 5 6 0 -1.750000 -0.016818 -2.852832 6 6 0 -1.750000 -0.038583 -1.471809 7 6 0 -1.750000 -1.247892 0.730762 8 6 0 -1.750000 -2.471927 1.439629 9 6 0 -1.750000 -2.433823 2.857299 10 6 0 -1.750000 -1.248737 3.565925 11 6 0 -1.750000 -0.016818 2.852832 12 6 0 -1.750000 -0.038583 1.471809 13 1 0 -1.750000 -3.360622 -3.412229 14 1 0 -1.750000 0.906125 -0.947758 15 1 0 -1.750000 -3.360622 3.412229 16 1 0 -1.750000 0.906125 0.947758 17 6 0 -1.750000 -3.740421 0.712110 18 6 0 -1.750000 -4.985292 1.383057 19 6 0 -1.750000 -3.740421 -0.712110 20 6 0 -1.750000 -6.188074 0.700806 21 1 0 -1.750000 -5.014697 2.466529 22 6 0 -1.750000 -4.985292 -1.383057 23 6 0 -1.750000 -6.188074 -0.700806 24 1 0 -1.750000 -7.124680 1.251866 25 1 0 -1.750000 -5.014697 -2.466529 26 1 0 -1.750000 -7.124680 -1.251866 27 8 0 -1.750000 -1.138985 4.923347 28 8 0 -1.750000 1.104939 3.624541 29 8 0 -1.750000 1.104939 -3.624541 30 8 0 -1.750000 -1.138985 -4.923347 31 6 0 -1.750000 -2.331647 5.703052 32 1 0 -2.638537 -2.934352 5.464351 33 1 0 -0.861463 -2.934352 5.464351 34 6 0 -1.750000 2.375889 2.981266 35 1 0 -0.861301 2.470393 2.339984 36 1 0 -2.638699 2.470393 2.339984 37 6 0 -1.750000 2.375889 -2.981266 38 1 0 -2.638699 2.470393 -2.339984 39 1 0 -0.861301 2.470393 -2.339984 40 6 0 -1.750000 -2.331647 -5.703052 41 1 0 -0.861463 -2.934352 -5.464351 42 1 0 -2.638537 -2.934352 -5.464351 43 6 0 -1.750000 -1.920744 -7.165484 44 1 0 -1.750000 -2.808985 -7.806526 45 1 0 -2.637176 -1.323388 -7.397151 46 1 0 -0.862824 -1.323388 -7.397151 47 6 0 -1.750000 3.437240 -4.068149 48 1 0 -1.750000 4.436598 -3.619516 49 1 0 -0.862884 3.339147 -4.701286 50 1 0 -2.637116 3.339147 -4.701286 51 6 0 -1.750000 3.437240 4.068149 52 1 0 -0.862884 3.339147 4.701286 53 1 0 -1.750000 4.436598 3.619516 54 1 0 -2.637116 3.339147 4.701286 55 6 0 -1.750000 -1.920744 7.165484 56 1 0 -1.750000 -2.808985 7.806526 57 1 0 -0.862824 -1.323388 7.397151 58 1 0 -2.637176 -1.323388 7.397151 59 6 0 1.750000 1.252108 -0.730762 60 6 0 1.750000 0.028073 -1.439629 61 6 0 1.750000 0.066177 -2.857299 62 6 0 1.750000 1.251263 -3.565925 63 6 0 1.750000 2.483182 -2.852832 64 6 0 1.750000 2.461417 -1.471809 65 6 0 1.750000 1.252108 0.730762 66 6 0 1.750000 0.028073 1.439629 67 6 0 1.750000 0.066177 2.857299 68 6 0 1.750000 1.251263 3.565925 69 6 0 1.750000 2.483182 2.852832 70 6 0 1.750000 2.461417 1.471809 71 1 0 1.750000 -0.860622 -3.412229 72 1 0 1.750000 3.406125 -0.947758 73 1 0 1.750000 -0.860622 3.412229 74 1 0 1.750000 3.406125 0.947758 75 6 0 1.750000 -1.240421 0.712110 76 6 0 1.750000 -2.485292 1.383057 77 6 0 1.750000 -1.240421 -0.712110 78 6 0 1.750000 -3.688074 0.700806 79 1 0 1.750000 -2.514697 2.466529 80 6 0 1.750000 -2.485292 -1.383057 81 6 0 1.750000 -3.688074 -0.700806 82 1 0 1.750000 -4.624680 1.251866 83 1 0 1.750000 -2.514697 -2.466529 84 1 0 1.750000 -4.624680 -1.251866 85 8 0 1.750000 1.361015 4.923347 86 8 0 1.750000 3.604939 3.624541 87 8 0 1.750000 3.604939 -3.624541 88 8 0 1.750000 1.361015 -4.923347 89 6 0 1.750000 0.168353 5.703052 90 1 0 0.861463 -0.434352 5.464351 91 1 0 2.638537 -0.434352 5.464351 92 6 0 1.750000 4.875889 2.981266 93 1 0 2.638699 4.970393 2.339984 94 1 0 0.861301 4.970393 2.339984 95 6 0 1.750000 4.875889 -2.981266 96 1 0 0.861301 4.970393 -2.339984 97 1 0 2.638699 4.970393 -2.339984 98 6 0 1.750000 0.168353 -5.703052 99 1 0 2.638537 -0.434352 -5.464351 100 1 0 0.861463 -0.434352 -5.464351 101 6 0 1.750000 0.579256 -7.165484 102 1 0 1.750000 -0.308985 -7.806526 103 1 0 0.862824 1.176612 -7.397151 104 1 0 2.637176 1.176612 -7.397151 105 6 0 1.750000 5.937240 -4.068149 106 1 0 1.750000 6.936598 -3.619516 107 1 0 2.637116 5.839147 -4.701286 108 1 0 0.862884 5.839147 -4.701286 109 6 0 1.750000 5.937240 4.068149 110 1 0 2.637116 5.839147 4.701286 111 1 0 1.750000 6.936598 3.619516 112 1 0 0.862884 5.839147 4.701286 113 6 0 1.750000 0.579256 7.165484 114 1 0 1.750000 -0.308985 7.806526 115 1 0 2.637176 1.176612 7.397151 116 1 0 0.862824 1.176612 7.397151 --------------------------------------------------------------------- Compound 6 dimer 3.5 long axis 3.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 -1.497892 -0.730762 2 6 0 -1.750000 -2.721927 -1.439629 3 6 0 -1.750000 -2.683823 -2.857299 4 6 0 -1.750000 -1.498737 -3.565925 5 6 0 -1.750000 -0.266818 -2.852832 6 6 0 -1.750000 -0.288583 -1.471809 7 6 0 -1.750000 -1.497892 0.730762 8 6 0 -1.750000 -2.721927 1.439629 9 6 0 -1.750000 -2.683823 2.857299 10 6 0 -1.750000 -1.498737 3.565925 11 6 0 -1.750000 -0.266818 2.852832 12 6 0 -1.750000 -0.288583 1.471809 13 1 0 -1.750000 -3.610622 -3.412229 14 1 0 -1.750000 0.656125 -0.947758 15 1 0 -1.750000 -3.610622 3.412229 16 1 0 -1.750000 0.656125 0.947758 17 6 0 -1.750000 -3.990421 0.712110 18 6 0 -1.750000 -5.235292 1.383057 19 6 0 -1.750000 -3.990421 -0.712110 20 6 0 -1.750000 -6.438074 0.700806 21 1 0 -1.750000 -5.264697 2.466529 22 6 0 -1.750000 -5.235292 -1.383057 23 6 0 -1.750000 -6.438074 -0.700806 24 1 0 -1.750000 -7.374680 1.251866 25 1 0 -1.750000 -5.264697 -2.466529 26 1 0 -1.750000 -7.374680 -1.251866 27 8 0 -1.750000 -1.388985 4.923347 28 8 0 -1.750000 0.854939 3.624541 29 8 0 -1.750000 0.854939 -3.624541 30 8 0 -1.750000 -1.388985 -4.923347 31 6 0 -1.750000 -2.581647 5.703052 32 1 0 -2.638537 -3.184352 5.464351 33 1 0 -0.861463 -3.184352 5.464351 34 6 0 -1.750000 2.125889 2.981266 35 1 0 -0.861301 2.220393 2.339984 36 1 0 -2.638699 2.220393 2.339984 37 6 0 -1.750000 2.125889 -2.981266 38 1 0 -2.638699 2.220393 -2.339984 39 1 0 -0.861301 2.220393 -2.339984 40 6 0 -1.750000 -2.581647 -5.703052 41 1 0 -0.861463 -3.184352 -5.464351 42 1 0 -2.638537 -3.184352 -5.464351 43 6 0 -1.750000 -2.170744 -7.165484 44 1 0 -1.750000 -3.058985 -7.806526 45 1 0 -2.637176 -1.573388 -7.397151 46 1 0 -0.862824 -1.573388 -7.397151 47 6 0 -1.750000 3.187240 -4.068149 48 1 0 -1.750000 4.186598 -3.619516 49 1 0 -0.862884 3.089147 -4.701286 50 1 0 -2.637116 3.089147 -4.701286 51 6 0 -1.750000 3.187240 4.068149 52 1 0 -0.862884 3.089147 4.701286 53 1 0 -1.750000 4.186598 3.619516 54 1 0 -2.637116 3.089147 4.701286 55 6 0 -1.750000 -2.170744 7.165484 56 1 0 -1.750000 -3.058985 7.806526 57 1 0 -0.862824 -1.573388 7.397151 58 1 0 -2.637176 -1.573388 7.397151 59 6 0 1.750000 1.502108 -0.730762 60 6 0 1.750000 0.278073 -1.439629 61 6 0 1.750000 0.316177 -2.857299 62 6 0 1.750000 1.501263 -3.565925 63 6 0 1.750000 2.733182 -2.852832 64 6 0 1.750000 2.711417 -1.471809 65 6 0 1.750000 1.502108 0.730762 66 6 0 1.750000 0.278073 1.439629 67 6 0 1.750000 0.316177 2.857299 68 6 0 1.750000 1.501263 3.565925 69 6 0 1.750000 2.733182 2.852832 70 6 0 1.750000 2.711417 1.471809 71 1 0 1.750000 -0.610622 -3.412229 72 1 0 1.750000 3.656125 -0.947758 73 1 0 1.750000 -0.610622 3.412229 74 1 0 1.750000 3.656125 0.947758 75 6 0 1.750000 -0.990421 0.712110 76 6 0 1.750000 -2.235292 1.383057 77 6 0 1.750000 -0.990421 -0.712110 78 6 0 1.750000 -3.438074 0.700806 79 1 0 1.750000 -2.264697 2.466529 80 6 0 1.750000 -2.235292 -1.383057 81 6 0 1.750000 -3.438074 -0.700806 82 1 0 1.750000 -4.374680 1.251866 83 1 0 1.750000 -2.264697 -2.466529 84 1 0 1.750000 -4.374680 -1.251866 85 8 0 1.750000 1.611015 4.923347 86 8 0 1.750000 3.854939 3.624541 87 8 0 1.750000 3.854939 -3.624541 88 8 0 1.750000 1.611015 -4.923347 89 6 0 1.750000 0.418353 5.703052 90 1 0 0.861463 -0.184352 5.464351 91 1 0 2.638537 -0.184352 5.464351 92 6 0 1.750000 5.125889 2.981266 93 1 0 2.638699 5.220393 2.339984 94 1 0 0.861301 5.220393 2.339984 95 6 0 1.750000 5.125889 -2.981266 96 1 0 0.861301 5.220393 -2.339984 97 1 0 2.638699 5.220393 -2.339984 98 6 0 1.750000 0.418353 -5.703052 99 1 0 2.638537 -0.184352 -5.464351 100 1 0 0.861463 -0.184352 -5.464351 101 6 0 1.750000 0.829256 -7.165484 102 1 0 1.750000 -0.058985 -7.806526 103 1 0 0.862824 1.426612 -7.397151 104 1 0 2.637176 1.426612 -7.397151 105 6 0 1.750000 6.187240 -4.068149 106 1 0 1.750000 7.186598 -3.619516 107 1 0 2.637116 6.089147 -4.701286 108 1 0 0.862884 6.089147 -4.701286 109 6 0 1.750000 6.187240 4.068149 110 1 0 2.637116 6.089147 4.701286 111 1 0 1.750000 7.186598 3.619516 112 1 0 0.862884 6.089147 4.701286 113 6 0 1.750000 0.829256 7.165484 114 1 0 1.750000 -0.058985 7.806526 115 1 0 2.637176 1.426612 7.397151 116 1 0 0.862824 1.426612 7.397151 --------------------------------------------------------------------- Compound 6 dimer 3.5 long axis 3.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 -1.747892 -0.730762 2 6 0 -1.750000 -2.971927 -1.439629 3 6 0 -1.750000 -2.933823 -2.857299 4 6 0 -1.750000 -1.748737 -3.565925 5 6 0 -1.750000 -0.516818 -2.852832 6 6 0 -1.750000 -0.538583 -1.471809 7 6 0 -1.750000 -1.747892 0.730762 8 6 0 -1.750000 -2.971927 1.439629 9 6 0 -1.750000 -2.933823 2.857299 10 6 0 -1.750000 -1.748737 3.565925 11 6 0 -1.750000 -0.516818 2.852832 12 6 0 -1.750000 -0.538583 1.471809 13 1 0 -1.750000 -3.860622 -3.412229 14 1 0 -1.750000 0.406125 -0.947758 15 1 0 -1.750000 -3.860622 3.412229 16 1 0 -1.750000 0.406125 0.947758 17 6 0 -1.750000 -4.240421 0.712110 18 6 0 -1.750000 -5.485292 1.383057 19 6 0 -1.750000 -4.240421 -0.712110 20 6 0 -1.750000 -6.688074 0.700806 21 1 0 -1.750000 -5.514697 2.466529 22 6 0 -1.750000 -5.485292 -1.383057 23 6 0 -1.750000 -6.688074 -0.700806 24 1 0 -1.750000 -7.624680 1.251866 25 1 0 -1.750000 -5.514697 -2.466529 26 1 0 -1.750000 -7.624680 -1.251866 27 8 0 -1.750000 -1.638985 4.923347 28 8 0 -1.750000 0.604939 3.624541 29 8 0 -1.750000 0.604939 -3.624541 30 8 0 -1.750000 -1.638985 -4.923347 31 6 0 -1.750000 -2.831647 5.703052 32 1 0 -2.638537 -3.434352 5.464351 33 1 0 -0.861463 -3.434352 5.464351 34 6 0 -1.750000 1.875889 2.981266 35 1 0 -0.861301 1.970393 2.339984 36 1 0 -2.638699 1.970393 2.339984 37 6 0 -1.750000 1.875889 -2.981266 38 1 0 -2.638699 1.970393 -2.339984 39 1 0 -0.861301 1.970393 -2.339984 40 6 0 -1.750000 -2.831647 -5.703052 41 1 0 -0.861463 -3.434352 -5.464351 42 1 0 -2.638537 -3.434352 -5.464351 43 6 0 -1.750000 -2.420744 -7.165484 44 1 0 -1.750000 -3.308985 -7.806526 45 1 0 -2.637176 -1.823388 -7.397151 46 1 0 -0.862824 -1.823388 -7.397151 47 6 0 -1.750000 2.937240 -4.068149 48 1 0 -1.750000 3.936598 -3.619516 49 1 0 -0.862884 2.839147 -4.701286 50 1 0 -2.637116 2.839147 -4.701286 51 6 0 -1.750000 2.937240 4.068149 52 1 0 -0.862884 2.839147 4.701286 53 1 0 -1.750000 3.936598 3.619516 54 1 0 -2.637116 2.839147 4.701286 55 6 0 -1.750000 -2.420744 7.165484 56 1 0 -1.750000 -3.308985 7.806526 57 1 0 -0.862824 -1.823388 7.397151 58 1 0 -2.637176 -1.823388 7.397151 59 6 0 1.750000 1.752108 -0.730762 60 6 0 1.750000 0.528073 -1.439629 61 6 0 1.750000 0.566177 -2.857299 62 6 0 1.750000 1.751263 -3.565925 63 6 0 1.750000 2.983182 -2.852832 64 6 0 1.750000 2.961417 -1.471809 65 6 0 1.750000 1.752108 0.730762 66 6 0 1.750000 0.528073 1.439629 67 6 0 1.750000 0.566177 2.857299 68 6 0 1.750000 1.751263 3.565925 69 6 0 1.750000 2.983182 2.852832 70 6 0 1.750000 2.961417 1.471809 71 1 0 1.750000 -0.360622 -3.412229 72 1 0 1.750000 3.906125 -0.947758 73 1 0 1.750000 -0.360622 3.412229 74 1 0 1.750000 3.906125 0.947758 75 6 0 1.750000 -0.740421 0.712110 76 6 0 1.750000 -1.985292 1.383057 77 6 0 1.750000 -0.740421 -0.712110 78 6 0 1.750000 -3.188074 0.700806 79 1 0 1.750000 -2.014697 2.466529 80 6 0 1.750000 -1.985292 -1.383057 81 6 0 1.750000 -3.188074 -0.700806 82 1 0 1.750000 -4.124680 1.251866 83 1 0 1.750000 -2.014697 -2.466529 84 1 0 1.750000 -4.124680 -1.251866 85 8 0 1.750000 1.861015 4.923347 86 8 0 1.750000 4.104939 3.624541 87 8 0 1.750000 4.104939 -3.624541 88 8 0 1.750000 1.861015 -4.923347 89 6 0 1.750000 0.668353 5.703052 90 1 0 0.861463 0.065648 5.464351 91 1 0 2.638537 0.065648 5.464351 92 6 0 1.750000 5.375889 2.981266 93 1 0 2.638699 5.470393 2.339984 94 1 0 0.861301 5.470393 2.339984 95 6 0 1.750000 5.375889 -2.981266 96 1 0 0.861301 5.470393 -2.339984 97 1 0 2.638699 5.470393 -2.339984 98 6 0 1.750000 0.668353 -5.703052 99 1 0 2.638537 0.065648 -5.464351 100 1 0 0.861463 0.065648 -5.464351 101 6 0 1.750000 1.079256 -7.165484 102 1 0 1.750000 0.191015 -7.806526 103 1 0 0.862824 1.676612 -7.397151 104 1 0 2.637176 1.676612 -7.397151 105 6 0 1.750000 6.437240 -4.068149 106 1 0 1.750000 7.436598 -3.619516 107 1 0 2.637116 6.339147 -4.701286 108 1 0 0.862884 6.339147 -4.701286 109 6 0 1.750000 6.437240 4.068149 110 1 0 2.637116 6.339147 4.701286 111 1 0 1.750000 7.436598 3.619516 112 1 0 0.862884 6.339147 4.701286 113 6 0 1.750000 1.079256 7.165484 114 1 0 1.750000 0.191015 7.806526 115 1 0 2.637176 1.676612 7.397151 116 1 0 0.862824 1.676612 7.397151 --------------------------------------------------------------------- Compound 6 dimer 3.5 long axis 4.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 -1.997892 -0.730762 2 6 0 -1.750000 -3.221927 -1.439629 3 6 0 -1.750000 -3.183823 -2.857299 4 6 0 -1.750000 -1.998737 -3.565925 5 6 0 -1.750000 -0.766818 -2.852832 6 6 0 -1.750000 -0.788583 -1.471809 7 6 0 -1.750000 -1.997892 0.730762 8 6 0 -1.750000 -3.221927 1.439629 9 6 0 -1.750000 -3.183823 2.857299 10 6 0 -1.750000 -1.998737 3.565925 11 6 0 -1.750000 -0.766818 2.852832 12 6 0 -1.750000 -0.788583 1.471809 13 1 0 -1.750000 -4.110622 -3.412229 14 1 0 -1.750000 0.156125 -0.947758 15 1 0 -1.750000 -4.110622 3.412229 16 1 0 -1.750000 0.156125 0.947758 17 6 0 -1.750000 -4.490421 0.712110 18 6 0 -1.750000 -5.735292 1.383057 19 6 0 -1.750000 -4.490421 -0.712110 20 6 0 -1.750000 -6.938074 0.700806 21 1 0 -1.750000 -5.764697 2.466529 22 6 0 -1.750000 -5.735292 -1.383057 23 6 0 -1.750000 -6.938074 -0.700806 24 1 0 -1.750000 -7.874680 1.251866 25 1 0 -1.750000 -5.764697 -2.466529 26 1 0 -1.750000 -7.874680 -1.251866 27 8 0 -1.750000 -1.888985 4.923347 28 8 0 -1.750000 0.354939 3.624541 29 8 0 -1.750000 0.354939 -3.624541 30 8 0 -1.750000 -1.888985 -4.923347 31 6 0 -1.750000 -3.081647 5.703052 32 1 0 -2.638537 -3.684352 5.464351 33 1 0 -0.861463 -3.684352 5.464351 34 6 0 -1.750000 1.625889 2.981266 35 1 0 -0.861301 1.720393 2.339984 36 1 0 -2.638699 1.720393 2.339984 37 6 0 -1.750000 1.625889 -2.981266 38 1 0 -2.638699 1.720393 -2.339984 39 1 0 -0.861301 1.720393 -2.339984 40 6 0 -1.750000 -3.081647 -5.703052 41 1 0 -0.861463 -3.684352 -5.464351 42 1 0 -2.638537 -3.684352 -5.464351 43 6 0 -1.750000 -2.670744 -7.165484 44 1 0 -1.750000 -3.558985 -7.806526 45 1 0 -2.637176 -2.073388 -7.397151 46 1 0 -0.862824 -2.073388 -7.397151 47 6 0 -1.750000 2.687240 -4.068149 48 1 0 -1.750000 3.686598 -3.619516 49 1 0 -0.862884 2.589147 -4.701286 50 1 0 -2.637116 2.589147 -4.701286 51 6 0 -1.750000 2.687240 4.068149 52 1 0 -0.862884 2.589147 4.701286 53 1 0 -1.750000 3.686598 3.619516 54 1 0 -2.637116 2.589147 4.701286 55 6 0 -1.750000 -2.670744 7.165484 56 1 0 -1.750000 -3.558985 7.806526 57 1 0 -0.862824 -2.073388 7.397151 58 1 0 -2.637176 -2.073388 7.397151 59 6 0 1.750000 2.002108 -0.730762 60 6 0 1.750000 0.778073 -1.439629 61 6 0 1.750000 0.816177 -2.857299 62 6 0 1.750000 2.001263 -3.565925 63 6 0 1.750000 3.233182 -2.852832 64 6 0 1.750000 3.211417 -1.471809 65 6 0 1.750000 2.002108 0.730762 66 6 0 1.750000 0.778073 1.439629 67 6 0 1.750000 0.816177 2.857299 68 6 0 1.750000 2.001263 3.565925 69 6 0 1.750000 3.233182 2.852832 70 6 0 1.750000 3.211417 1.471809 71 1 0 1.750000 -0.110622 -3.412229 72 1 0 1.750000 4.156125 -0.947758 73 1 0 1.750000 -0.110622 3.412229 74 1 0 1.750000 4.156125 0.947758 75 6 0 1.750000 -0.490421 0.712110 76 6 0 1.750000 -1.735292 1.383057 77 6 0 1.750000 -0.490421 -0.712110 78 6 0 1.750000 -2.938074 0.700806 79 1 0 1.750000 -1.764697 2.466529 80 6 0 1.750000 -1.735292 -1.383057 81 6 0 1.750000 -2.938074 -0.700806 82 1 0 1.750000 -3.874680 1.251866 83 1 0 1.750000 -1.764697 -2.466529 84 1 0 1.750000 -3.874680 -1.251866 85 8 0 1.750000 2.111015 4.923347 86 8 0 1.750000 4.354939 3.624541 87 8 0 1.750000 4.354939 -3.624541 88 8 0 1.750000 2.111015 -4.923347 89 6 0 1.750000 0.918353 5.703052 90 1 0 0.861463 0.315648 5.464351 91 1 0 2.638537 0.315648 5.464351 92 6 0 1.750000 5.625889 2.981266 93 1 0 2.638699 5.720393 2.339984 94 1 0 0.861301 5.720393 2.339984 95 6 0 1.750000 5.625889 -2.981266 96 1 0 0.861301 5.720393 -2.339984 97 1 0 2.638699 5.720393 -2.339984 98 6 0 1.750000 0.918353 -5.703052 99 1 0 2.638537 0.315648 -5.464351 100 1 0 0.861463 0.315648 -5.464351 101 6 0 1.750000 1.329256 -7.165484 102 1 0 1.750000 0.441015 -7.806526 103 1 0 0.862824 1.926612 -7.397151 104 1 0 2.637176 1.926612 -7.397151 105 6 0 1.750000 6.687240 -4.068149 106 1 0 1.750000 7.686598 -3.619516 107 1 0 2.637116 6.589147 -4.701286 108 1 0 0.862884 6.589147 -4.701286 109 6 0 1.750000 6.687240 4.068149 110 1 0 2.637116 6.589147 4.701286 111 1 0 1.750000 7.686598 3.619516 112 1 0 0.862884 6.589147 4.701286 113 6 0 1.750000 1.329256 7.165484 114 1 0 1.750000 0.441015 7.806526 115 1 0 2.637176 1.926612 7.397151 116 1 0 0.862824 1.926612 7.397151 --------------------------------------------------------------------- Compound 6 dimer 3.5 long axis 4.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 -2.247892 -0.730762 2 6 0 -1.750000 -3.471927 -1.439629 3 6 0 -1.750000 -3.433823 -2.857299 4 6 0 -1.750000 -2.248737 -3.565925 5 6 0 -1.750000 -1.016818 -2.852832 6 6 0 -1.750000 -1.038583 -1.471809 7 6 0 -1.750000 -2.247892 0.730762 8 6 0 -1.750000 -3.471927 1.439629 9 6 0 -1.750000 -3.433823 2.857299 10 6 0 -1.750000 -2.248737 3.565925 11 6 0 -1.750000 -1.016818 2.852832 12 6 0 -1.750000 -1.038583 1.471809 13 1 0 -1.750000 -4.360622 -3.412229 14 1 0 -1.750000 -0.093875 -0.947758 15 1 0 -1.750000 -4.360622 3.412229 16 1 0 -1.750000 -0.093875 0.947758 17 6 0 -1.750000 -4.740421 0.712110 18 6 0 -1.750000 -5.985292 1.383057 19 6 0 -1.750000 -4.740421 -0.712110 20 6 0 -1.750000 -7.188074 0.700806 21 1 0 -1.750000 -6.014697 2.466529 22 6 0 -1.750000 -5.985292 -1.383057 23 6 0 -1.750000 -7.188074 -0.700806 24 1 0 -1.750000 -8.124680 1.251866 25 1 0 -1.750000 -6.014697 -2.466529 26 1 0 -1.750000 -8.124680 -1.251866 27 8 0 -1.750000 -2.138985 4.923347 28 8 0 -1.750000 0.104939 3.624541 29 8 0 -1.750000 0.104939 -3.624541 30 8 0 -1.750000 -2.138985 -4.923347 31 6 0 -1.750000 -3.331647 5.703052 32 1 0 -2.638537 -3.934352 5.464351 33 1 0 -0.861463 -3.934352 5.464351 34 6 0 -1.750000 1.375889 2.981266 35 1 0 -0.861301 1.470393 2.339984 36 1 0 -2.638699 1.470393 2.339984 37 6 0 -1.750000 1.375889 -2.981266 38 1 0 -2.638699 1.470393 -2.339984 39 1 0 -0.861301 1.470393 -2.339984 40 6 0 -1.750000 -3.331647 -5.703052 41 1 0 -0.861463 -3.934352 -5.464351 42 1 0 -2.638537 -3.934352 -5.464351 43 6 0 -1.750000 -2.920744 -7.165484 44 1 0 -1.750000 -3.808985 -7.806526 45 1 0 -2.637176 -2.323388 -7.397151 46 1 0 -0.862824 -2.323388 -7.397151 47 6 0 -1.750000 2.437240 -4.068149 48 1 0 -1.750000 3.436598 -3.619516 49 1 0 -0.862884 2.339147 -4.701286 50 1 0 -2.637116 2.339147 -4.701286 51 6 0 -1.750000 2.437240 4.068149 52 1 0 -0.862884 2.339147 4.701286 53 1 0 -1.750000 3.436598 3.619516 54 1 0 -2.637116 2.339147 4.701286 55 6 0 -1.750000 -2.920744 7.165484 56 1 0 -1.750000 -3.808985 7.806526 57 1 0 -0.862824 -2.323388 7.397151 58 1 0 -2.637176 -2.323388 7.397151 59 6 0 1.750000 2.252108 -0.730762 60 6 0 1.750000 1.028073 -1.439629 61 6 0 1.750000 1.066177 -2.857299 62 6 0 1.750000 2.251263 -3.565925 63 6 0 1.750000 3.483182 -2.852832 64 6 0 1.750000 3.461417 -1.471809 65 6 0 1.750000 2.252108 0.730762 66 6 0 1.750000 1.028073 1.439629 67 6 0 1.750000 1.066177 2.857299 68 6 0 1.750000 2.251263 3.565925 69 6 0 1.750000 3.483182 2.852832 70 6 0 1.750000 3.461417 1.471809 71 1 0 1.750000 0.139378 -3.412229 72 1 0 1.750000 4.406125 -0.947758 73 1 0 1.750000 0.139378 3.412229 74 1 0 1.750000 4.406125 0.947758 75 6 0 1.750000 -0.240421 0.712110 76 6 0 1.750000 -1.485292 1.383057 77 6 0 1.750000 -0.240421 -0.712110 78 6 0 1.750000 -2.688074 0.700806 79 1 0 1.750000 -1.514697 2.466529 80 6 0 1.750000 -1.485292 -1.383057 81 6 0 1.750000 -2.688074 -0.700806 82 1 0 1.750000 -3.624680 1.251866 83 1 0 1.750000 -1.514697 -2.466529 84 1 0 1.750000 -3.624680 -1.251866 85 8 0 1.750000 2.361015 4.923347 86 8 0 1.750000 4.604939 3.624541 87 8 0 1.750000 4.604939 -3.624541 88 8 0 1.750000 2.361015 -4.923347 89 6 0 1.750000 1.168353 5.703052 90 1 0 0.861463 0.565648 5.464351 91 1 0 2.638537 0.565648 5.464351 92 6 0 1.750000 5.875889 2.981266 93 1 0 2.638699 5.970393 2.339984 94 1 0 0.861301 5.970393 2.339984 95 6 0 1.750000 5.875889 -2.981266 96 1 0 0.861301 5.970393 -2.339984 97 1 0 2.638699 5.970393 -2.339984 98 6 0 1.750000 1.168353 -5.703052 99 1 0 2.638537 0.565648 -5.464351 100 1 0 0.861463 0.565648 -5.464351 101 6 0 1.750000 1.579256 -7.165484 102 1 0 1.750000 0.691015 -7.806526 103 1 0 0.862824 2.176612 -7.397151 104 1 0 2.637176 2.176612 -7.397151 105 6 0 1.750000 6.937240 -4.068149 106 1 0 1.750000 7.936598 -3.619516 107 1 0 2.637116 6.839147 -4.701286 108 1 0 0.862884 6.839147 -4.701286 109 6 0 1.750000 6.937240 4.068149 110 1 0 2.637116 6.839147 4.701286 111 1 0 1.750000 7.936598 3.619516 112 1 0 0.862884 6.839147 4.701286 113 6 0 1.750000 1.579256 7.165484 114 1 0 1.750000 0.691015 7.806526 115 1 0 2.637176 2.176612 7.397151 116 1 0 0.862824 2.176612 7.397151 --------------------------------------------------------------------- Compound 6 dimer 3.5 long axis 5.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 -2.497892 -0.730762 2 6 0 -1.750000 -3.721927 -1.439629 3 6 0 -1.750000 -3.683823 -2.857299 4 6 0 -1.750000 -2.498737 -3.565925 5 6 0 -1.750000 -1.266818 -2.852832 6 6 0 -1.750000 -1.288583 -1.471809 7 6 0 -1.750000 -2.497892 0.730762 8 6 0 -1.750000 -3.721927 1.439629 9 6 0 -1.750000 -3.683823 2.857299 10 6 0 -1.750000 -2.498737 3.565925 11 6 0 -1.750000 -1.266818 2.852832 12 6 0 -1.750000 -1.288583 1.471809 13 1 0 -1.750000 -4.610622 -3.412229 14 1 0 -1.750000 -0.343875 -0.947758 15 1 0 -1.750000 -4.610622 3.412229 16 1 0 -1.750000 -0.343875 0.947758 17 6 0 -1.750000 -4.990421 0.712110 18 6 0 -1.750000 -6.235292 1.383057 19 6 0 -1.750000 -4.990421 -0.712110 20 6 0 -1.750000 -7.438074 0.700806 21 1 0 -1.750000 -6.264697 2.466529 22 6 0 -1.750000 -6.235292 -1.383057 23 6 0 -1.750000 -7.438074 -0.700806 24 1 0 -1.750000 -8.374680 1.251866 25 1 0 -1.750000 -6.264697 -2.466529 26 1 0 -1.750000 -8.374680 -1.251866 27 8 0 -1.750000 -2.388985 4.923347 28 8 0 -1.750000 -0.145061 3.624541 29 8 0 -1.750000 -0.145061 -3.624541 30 8 0 -1.750000 -2.388985 -4.923347 31 6 0 -1.750000 -3.581647 5.703052 32 1 0 -2.638537 -4.184352 5.464351 33 1 0 -0.861463 -4.184352 5.464351 34 6 0 -1.750000 1.125889 2.981266 35 1 0 -0.861301 1.220393 2.339984 36 1 0 -2.638699 1.220393 2.339984 37 6 0 -1.750000 1.125889 -2.981266 38 1 0 -2.638699 1.220393 -2.339984 39 1 0 -0.861301 1.220393 -2.339984 40 6 0 -1.750000 -3.581647 -5.703052 41 1 0 -0.861463 -4.184352 -5.464351 42 1 0 -2.638537 -4.184352 -5.464351 43 6 0 -1.750000 -3.170744 -7.165484 44 1 0 -1.750000 -4.058985 -7.806526 45 1 0 -2.637176 -2.573388 -7.397151 46 1 0 -0.862824 -2.573388 -7.397151 47 6 0 -1.750000 2.187240 -4.068149 48 1 0 -1.750000 3.186598 -3.619516 49 1 0 -0.862884 2.089147 -4.701286 50 1 0 -2.637116 2.089147 -4.701286 51 6 0 -1.750000 2.187240 4.068149 52 1 0 -0.862884 2.089147 4.701286 53 1 0 -1.750000 3.186598 3.619516 54 1 0 -2.637116 2.089147 4.701286 55 6 0 -1.750000 -3.170744 7.165484 56 1 0 -1.750000 -4.058985 7.806526 57 1 0 -0.862824 -2.573388 7.397151 58 1 0 -2.637176 -2.573388 7.397151 59 6 0 1.750000 2.502108 -0.730762 60 6 0 1.750000 1.278073 -1.439629 61 6 0 1.750000 1.316177 -2.857299 62 6 0 1.750000 2.501263 -3.565925 63 6 0 1.750000 3.733182 -2.852832 64 6 0 1.750000 3.711417 -1.471809 65 6 0 1.750000 2.502108 0.730762 66 6 0 1.750000 1.278073 1.439629 67 6 0 1.750000 1.316177 2.857299 68 6 0 1.750000 2.501263 3.565925 69 6 0 1.750000 3.733182 2.852832 70 6 0 1.750000 3.711417 1.471809 71 1 0 1.750000 0.389378 -3.412229 72 1 0 1.750000 4.656125 -0.947758 73 1 0 1.750000 0.389378 3.412229 74 1 0 1.750000 4.656125 0.947758 75 6 0 1.750000 0.009579 0.712110 76 6 0 1.750000 -1.235292 1.383057 77 6 0 1.750000 0.009579 -0.712110 78 6 0 1.750000 -2.438074 0.700806 79 1 0 1.750000 -1.264697 2.466529 80 6 0 1.750000 -1.235292 -1.383057 81 6 0 1.750000 -2.438074 -0.700806 82 1 0 1.750000 -3.374680 1.251866 83 1 0 1.750000 -1.264697 -2.466529 84 1 0 1.750000 -3.374680 -1.251866 85 8 0 1.750000 2.611015 4.923347 86 8 0 1.750000 4.854939 3.624541 87 8 0 1.750000 4.854939 -3.624541 88 8 0 1.750000 2.611015 -4.923347 89 6 0 1.750000 1.418353 5.703052 90 1 0 0.861463 0.815648 5.464351 91 1 0 2.638537 0.815648 5.464351 92 6 0 1.750000 6.125889 2.981266 93 1 0 2.638699 6.220393 2.339984 94 1 0 0.861301 6.220393 2.339984 95 6 0 1.750000 6.125889 -2.981266 96 1 0 0.861301 6.220393 -2.339984 97 1 0 2.638699 6.220393 -2.339984 98 6 0 1.750000 1.418353 -5.703052 99 1 0 2.638537 0.815648 -5.464351 100 1 0 0.861463 0.815648 -5.464351 101 6 0 1.750000 1.829256 -7.165484 102 1 0 1.750000 0.941015 -7.806526 103 1 0 0.862824 2.426612 -7.397151 104 1 0 2.637176 2.426612 -7.397151 105 6 0 1.750000 7.187240 -4.068149 106 1 0 1.750000 8.186598 -3.619516 107 1 0 2.637116 7.089147 -4.701286 108 1 0 0.862884 7.089147 -4.701286 109 6 0 1.750000 7.187240 4.068149 110 1 0 2.637116 7.089147 4.701286 111 1 0 1.750000 8.186598 3.619516 112 1 0 0.862884 7.089147 4.701286 113 6 0 1.750000 1.829256 7.165484 114 1 0 1.750000 0.941015 7.806526 115 1 0 2.637176 2.426612 7.397151 116 1 0 0.862824 2.426612 7.397151 --------------------------------------------------------------------- Compound 6 dimer 3.5 long axis 5.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 -2.747892 -0.730762 2 6 0 -1.750000 -3.971927 -1.439629 3 6 0 -1.750000 -3.933823 -2.857299 4 6 0 -1.750000 -2.748737 -3.565925 5 6 0 -1.750000 -1.516818 -2.852832 6 6 0 -1.750000 -1.538583 -1.471809 7 6 0 -1.750000 -2.747892 0.730762 8 6 0 -1.750000 -3.971927 1.439629 9 6 0 -1.750000 -3.933823 2.857299 10 6 0 -1.750000 -2.748737 3.565925 11 6 0 -1.750000 -1.516818 2.852832 12 6 0 -1.750000 -1.538583 1.471809 13 1 0 -1.750000 -4.860622 -3.412229 14 1 0 -1.750000 -0.593875 -0.947758 15 1 0 -1.750000 -4.860622 3.412229 16 1 0 -1.750000 -0.593875 0.947758 17 6 0 -1.750000 -5.240421 0.712110 18 6 0 -1.750000 -6.485292 1.383057 19 6 0 -1.750000 -5.240421 -0.712110 20 6 0 -1.750000 -7.688074 0.700806 21 1 0 -1.750000 -6.514697 2.466529 22 6 0 -1.750000 -6.485292 -1.383057 23 6 0 -1.750000 -7.688074 -0.700806 24 1 0 -1.750000 -8.624680 1.251866 25 1 0 -1.750000 -6.514697 -2.466529 26 1 0 -1.750000 -8.624680 -1.251866 27 8 0 -1.750000 -2.638985 4.923347 28 8 0 -1.750000 -0.395061 3.624541 29 8 0 -1.750000 -0.395061 -3.624541 30 8 0 -1.750000 -2.638985 -4.923347 31 6 0 -1.750000 -3.831647 5.703052 32 1 0 -2.638537 -4.434352 5.464351 33 1 0 -0.861463 -4.434352 5.464351 34 6 0 -1.750000 0.875889 2.981266 35 1 0 -0.861301 0.970393 2.339984 36 1 0 -2.638699 0.970393 2.339984 37 6 0 -1.750000 0.875889 -2.981266 38 1 0 -2.638699 0.970393 -2.339984 39 1 0 -0.861301 0.970393 -2.339984 40 6 0 -1.750000 -3.831647 -5.703052 41 1 0 -0.861463 -4.434352 -5.464351 42 1 0 -2.638537 -4.434352 -5.464351 43 6 0 -1.750000 -3.420744 -7.165484 44 1 0 -1.750000 -4.308985 -7.806526 45 1 0 -2.637176 -2.823388 -7.397151 46 1 0 -0.862824 -2.823388 -7.397151 47 6 0 -1.750000 1.937240 -4.068149 48 1 0 -1.750000 2.936598 -3.619516 49 1 0 -0.862884 1.839147 -4.701286 50 1 0 -2.637116 1.839147 -4.701286 51 6 0 -1.750000 1.937240 4.068149 52 1 0 -0.862884 1.839147 4.701286 53 1 0 -1.750000 2.936598 3.619516 54 1 0 -2.637116 1.839147 4.701286 55 6 0 -1.750000 -3.420744 7.165484 56 1 0 -1.750000 -4.308985 7.806526 57 1 0 -0.862824 -2.823388 7.397151 58 1 0 -2.637176 -2.823388 7.397151 59 6 0 1.750000 2.752108 -0.730762 60 6 0 1.750000 1.528073 -1.439629 61 6 0 1.750000 1.566177 -2.857299 62 6 0 1.750000 2.751263 -3.565925 63 6 0 1.750000 3.983182 -2.852832 64 6 0 1.750000 3.961417 -1.471809 65 6 0 1.750000 2.752108 0.730762 66 6 0 1.750000 1.528073 1.439629 67 6 0 1.750000 1.566177 2.857299 68 6 0 1.750000 2.751263 3.565925 69 6 0 1.750000 3.983182 2.852832 70 6 0 1.750000 3.961417 1.471809 71 1 0 1.750000 0.639378 -3.412229 72 1 0 1.750000 4.906125 -0.947758 73 1 0 1.750000 0.639378 3.412229 74 1 0 1.750000 4.906125 0.947758 75 6 0 1.750000 0.259579 0.712110 76 6 0 1.750000 -0.985292 1.383057 77 6 0 1.750000 0.259579 -0.712110 78 6 0 1.750000 -2.188074 0.700806 79 1 0 1.750000 -1.014697 2.466529 80 6 0 1.750000 -0.985292 -1.383057 81 6 0 1.750000 -2.188074 -0.700806 82 1 0 1.750000 -3.124680 1.251866 83 1 0 1.750000 -1.014697 -2.466529 84 1 0 1.750000 -3.124680 -1.251866 85 8 0 1.750000 2.861015 4.923347 86 8 0 1.750000 5.104939 3.624541 87 8 0 1.750000 5.104939 -3.624541 88 8 0 1.750000 2.861015 -4.923347 89 6 0 1.750000 1.668353 5.703052 90 1 0 0.861463 1.065648 5.464351 91 1 0 2.638537 1.065648 5.464351 92 6 0 1.750000 6.375889 2.981266 93 1 0 2.638699 6.470393 2.339984 94 1 0 0.861301 6.470393 2.339984 95 6 0 1.750000 6.375889 -2.981266 96 1 0 0.861301 6.470393 -2.339984 97 1 0 2.638699 6.470393 -2.339984 98 6 0 1.750000 1.668353 -5.703052 99 1 0 2.638537 1.065648 -5.464351 100 1 0 0.861463 1.065648 -5.464351 101 6 0 1.750000 2.079256 -7.165484 102 1 0 1.750000 1.191015 -7.806526 103 1 0 0.862824 2.676612 -7.397151 104 1 0 2.637176 2.676612 -7.397151 105 6 0 1.750000 7.437240 -4.068149 106 1 0 1.750000 8.436598 -3.619516 107 1 0 2.637116 7.339147 -4.701286 108 1 0 0.862884 7.339147 -4.701286 109 6 0 1.750000 7.437240 4.068149 110 1 0 2.637116 7.339147 4.701286 111 1 0 1.750000 8.436598 3.619516 112 1 0 0.862884 7.339147 4.701286 113 6 0 1.750000 2.079256 7.165484 114 1 0 1.750000 1.191015 7.806526 115 1 0 2.637176 2.676612 7.397151 116 1 0 0.862824 2.676612 7.397151 --------------------------------------------------------------------- Compound 6 dimer 3.5 long axis 6.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 -2.997892 -0.730762 2 6 0 -1.750000 -4.221927 -1.439629 3 6 0 -1.750000 -4.183823 -2.857299 4 6 0 -1.750000 -2.998737 -3.565925 5 6 0 -1.750000 -1.766818 -2.852832 6 6 0 -1.750000 -1.788583 -1.471809 7 6 0 -1.750000 -2.997892 0.730762 8 6 0 -1.750000 -4.221927 1.439629 9 6 0 -1.750000 -4.183823 2.857299 10 6 0 -1.750000 -2.998737 3.565925 11 6 0 -1.750000 -1.766818 2.852832 12 6 0 -1.750000 -1.788583 1.471809 13 1 0 -1.750000 -5.110622 -3.412229 14 1 0 -1.750000 -0.843875 -0.947758 15 1 0 -1.750000 -5.110622 3.412229 16 1 0 -1.750000 -0.843875 0.947758 17 6 0 -1.750000 -5.490421 0.712110 18 6 0 -1.750000 -6.735292 1.383057 19 6 0 -1.750000 -5.490421 -0.712110 20 6 0 -1.750000 -7.938074 0.700806 21 1 0 -1.750000 -6.764697 2.466529 22 6 0 -1.750000 -6.735292 -1.383057 23 6 0 -1.750000 -7.938074 -0.700806 24 1 0 -1.750000 -8.874680 1.251866 25 1 0 -1.750000 -6.764697 -2.466529 26 1 0 -1.750000 -8.874680 -1.251866 27 8 0 -1.750000 -2.888985 4.923347 28 8 0 -1.750000 -0.645061 3.624541 29 8 0 -1.750000 -0.645061 -3.624541 30 8 0 -1.750000 -2.888985 -4.923347 31 6 0 -1.750000 -4.081647 5.703052 32 1 0 -2.638537 -4.684352 5.464351 33 1 0 -0.861463 -4.684352 5.464351 34 6 0 -1.750000 0.625889 2.981266 35 1 0 -0.861301 0.720393 2.339984 36 1 0 -2.638699 0.720393 2.339984 37 6 0 -1.750000 0.625889 -2.981266 38 1 0 -2.638699 0.720393 -2.339984 39 1 0 -0.861301 0.720393 -2.339984 40 6 0 -1.750000 -4.081647 -5.703052 41 1 0 -0.861463 -4.684352 -5.464351 42 1 0 -2.638537 -4.684352 -5.464351 43 6 0 -1.750000 -3.670744 -7.165484 44 1 0 -1.750000 -4.558985 -7.806526 45 1 0 -2.637176 -3.073388 -7.397151 46 1 0 -0.862824 -3.073388 -7.397151 47 6 0 -1.750000 1.687240 -4.068149 48 1 0 -1.750000 2.686598 -3.619516 49 1 0 -0.862884 1.589147 -4.701286 50 1 0 -2.637116 1.589147 -4.701286 51 6 0 -1.750000 1.687240 4.068149 52 1 0 -0.862884 1.589147 4.701286 53 1 0 -1.750000 2.686598 3.619516 54 1 0 -2.637116 1.589147 4.701286 55 6 0 -1.750000 -3.670744 7.165484 56 1 0 -1.750000 -4.558985 7.806526 57 1 0 -0.862824 -3.073388 7.397151 58 1 0 -2.637176 -3.073388 7.397151 59 6 0 1.750000 3.002108 -0.730762 60 6 0 1.750000 1.778073 -1.439629 61 6 0 1.750000 1.816177 -2.857299 62 6 0 1.750000 3.001263 -3.565925 63 6 0 1.750000 4.233182 -2.852832 64 6 0 1.750000 4.211417 -1.471809 65 6 0 1.750000 3.002108 0.730762 66 6 0 1.750000 1.778073 1.439629 67 6 0 1.750000 1.816177 2.857299 68 6 0 1.750000 3.001263 3.565925 69 6 0 1.750000 4.233182 2.852832 70 6 0 1.750000 4.211417 1.471809 71 1 0 1.750000 0.889378 -3.412229 72 1 0 1.750000 5.156125 -0.947758 73 1 0 1.750000 0.889378 3.412229 74 1 0 1.750000 5.156125 0.947758 75 6 0 1.750000 0.509579 0.712110 76 6 0 1.750000 -0.735292 1.383057 77 6 0 1.750000 0.509579 -0.712110 78 6 0 1.750000 -1.938074 0.700806 79 1 0 1.750000 -0.764697 2.466529 80 6 0 1.750000 -0.735292 -1.383057 81 6 0 1.750000 -1.938074 -0.700806 82 1 0 1.750000 -2.874680 1.251866 83 1 0 1.750000 -0.764697 -2.466529 84 1 0 1.750000 -2.874680 -1.251866 85 8 0 1.750000 3.111015 4.923347 86 8 0 1.750000 5.354939 3.624541 87 8 0 1.750000 5.354939 -3.624541 88 8 0 1.750000 3.111015 -4.923347 89 6 0 1.750000 1.918353 5.703052 90 1 0 0.861463 1.315648 5.464351 91 1 0 2.638537 1.315648 5.464351 92 6 0 1.750000 6.625889 2.981266 93 1 0 2.638699 6.720393 2.339984 94 1 0 0.861301 6.720393 2.339984 95 6 0 1.750000 6.625889 -2.981266 96 1 0 0.861301 6.720393 -2.339984 97 1 0 2.638699 6.720393 -2.339984 98 6 0 1.750000 1.918353 -5.703052 99 1 0 2.638537 1.315648 -5.464351 100 1 0 0.861463 1.315648 -5.464351 101 6 0 1.750000 2.329256 -7.165484 102 1 0 1.750000 1.441015 -7.806526 103 1 0 0.862824 2.926612 -7.397151 104 1 0 2.637176 2.926612 -7.397151 105 6 0 1.750000 7.687240 -4.068149 106 1 0 1.750000 8.686598 -3.619516 107 1 0 2.637116 7.589147 -4.701286 108 1 0 0.862884 7.589147 -4.701286 109 6 0 1.750000 7.687240 4.068149 110 1 0 2.637116 7.589147 4.701286 111 1 0 1.750000 8.686598 3.619516 112 1 0 0.862884 7.589147 4.701286 113 6 0 1.750000 2.329256 7.165484 114 1 0 1.750000 1.441015 7.806526 115 1 0 2.637176 2.926612 7.397151 116 1 0 0.862824 2.926612 7.397151 --------------------------------------------------------------------- Compound 7 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.730886 -0.688646 2 6 0 0.000000 1.441629 0.534746 3 6 0 0.000000 2.859294 0.498758 4 6 0 0.000000 3.567379 -0.686352 5 6 0 0.000000 2.853008 -1.918614 6 6 0 0.000000 1.471664 -1.897602 7 6 0 0.000000 -0.730886 -0.688646 8 6 0 0.000000 -1.441629 0.534746 9 6 0 0.000000 -2.859294 0.498758 10 6 0 0.000000 -3.567379 -0.686352 11 6 0 0.000000 -2.853008 -1.918614 12 6 0 0.000000 -1.471664 -1.897602 13 1 0 0.000000 3.414302 1.425566 14 1 0 0.000000 0.947948 -2.842422 15 1 0 0.000000 -3.414302 1.425566 16 1 0 0.000000 -0.947948 -2.842422 17 6 0 0.000000 -0.712441 1.800017 18 6 0 0.000000 -1.379322 3.041230 19 6 0 0.000000 0.712441 1.800017 20 6 0 0.000000 -0.713220 4.263136 21 1 0 0.000000 -2.461081 3.079093 22 6 0 0.000000 1.379322 3.041230 23 6 0 0.000000 0.713220 4.263136 24 1 0 0.000000 2.461081 3.079093 25 8 0 0.000000 -4.923149 -0.797411 26 8 0 0.000000 -3.624544 -3.038629 27 8 0 0.000000 3.624544 -3.038629 28 8 0 0.000000 4.923149 -0.797411 29 6 0 0.000000 -5.705275 0.395359 30 1 0 0.888777 -5.466839 0.997434 31 1 0 -0.888777 -5.466839 0.997434 32 6 0 0.000000 -2.982851 -4.311527 33 1 0 -0.888905 -2.342025 -4.405785 34 1 0 0.888905 -2.342025 -4.405785 35 6 0 0.000000 2.982851 -4.311527 36 1 0 0.888905 2.342025 -4.405785 37 1 0 -0.888905 2.342025 -4.405785 38 6 0 0.000000 5.705275 0.395359 39 1 0 -0.888777 5.466839 0.997434 40 1 0 0.888777 5.466839 0.997434 41 6 0 0.000000 7.166706 -0.018268 42 1 0 0.000000 7.808844 0.869137 43 1 0 0.887342 7.397478 -0.615782 44 1 0 -0.887342 7.397478 -0.615782 45 6 0 0.000000 4.071069 -5.371142 46 1 0 0.000000 3.623245 -6.370862 47 1 0 -0.887250 4.704010 -5.272573 48 1 0 0.887250 4.704010 -5.272573 49 6 0 0.000000 -4.071069 -5.371142 50 1 0 -0.887250 -4.704010 -5.272573 51 1 0 0.000000 -3.623245 -6.370862 52 1 0 0.887250 -4.704010 -5.272573 53 6 0 0.000000 -7.166706 -0.018268 54 1 0 0.000000 -7.808844 0.869137 55 1 0 -0.887342 -7.397478 -0.615782 56 1 0 0.887342 -7.397478 -0.615782 57 6 0 0.000000 1.457787 5.480583 58 6 0 0.000000 2.112890 6.497911 59 1 0 0.000000 2.675076 7.403698 60 6 0 0.000000 -1.457787 5.480583 61 6 0 0.000000 -2.112890 6.497911 62 1 0 0.000000 -2.675076 7.403698 --------------------------------------------------------------------- Compound 7 dimer 3.5 long axis 0.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730886 1.750000 -0.688646 2 6 0 1.441629 1.750000 0.534746 3 6 0 2.859294 1.750000 0.498758 4 6 0 3.567379 1.750000 -0.686352 5 6 0 2.853008 1.750000 -1.918614 6 6 0 1.471664 1.750000 -1.897602 7 6 0 -0.730886 1.750000 -0.688646 8 6 0 -1.441629 1.750000 0.534746 9 6 0 -2.859294 1.750000 0.498758 10 6 0 -3.567379 1.750000 -0.686352 11 6 0 -2.853008 1.750000 -1.918614 12 6 0 -1.471664 1.750000 -1.897602 13 1 0 3.414302 1.750000 1.425566 14 1 0 0.947948 1.750000 -2.842422 15 1 0 -3.414302 1.750000 1.425566 16 1 0 -0.947948 1.750000 -2.842422 17 6 0 -0.712441 1.750000 1.800017 18 6 0 -1.379322 1.750000 3.041230 19 6 0 0.712441 1.750000 1.800017 20 6 0 -0.713220 1.750000 4.263136 21 1 0 -2.461081 1.750000 3.079093 22 6 0 1.379322 1.750000 3.041230 23 6 0 0.713220 1.750000 4.263136 24 1 0 2.461081 1.750000 3.079093 25 8 0 -4.923149 1.750000 -0.797411 26 8 0 -3.624544 1.750000 -3.038629 27 8 0 3.624544 1.750000 -3.038629 28 8 0 4.923149 1.750000 -0.797411 29 6 0 -5.705275 1.750000 0.395359 30 1 0 -5.466839 0.861223 0.997434 31 1 0 -5.466839 2.638777 0.997434 32 6 0 -2.982851 1.750000 -4.311527 33 1 0 -2.342025 2.638905 -4.405785 34 1 0 -2.342025 0.861095 -4.405785 35 6 0 2.982851 1.750000 -4.311527 36 1 0 2.342025 0.861095 -4.405785 37 1 0 2.342025 2.638905 -4.405785 38 6 0 5.705275 1.750000 0.395359 39 1 0 5.466839 2.638777 0.997434 40 1 0 5.466839 0.861223 0.997434 41 6 0 7.166706 1.750000 -0.018268 42 1 0 7.808844 1.750000 0.869137 43 1 0 7.397478 0.862658 -0.615782 44 1 0 7.397478 2.637342 -0.615782 45 6 0 4.071069 1.750000 -5.371142 46 1 0 3.623245 1.750000 -6.370862 47 1 0 4.704010 2.637250 -5.272573 48 1 0 4.704010 0.862750 -5.272573 49 6 0 -4.071069 1.750000 -5.371142 50 1 0 -4.704010 2.637250 -5.272573 51 1 0 -3.623245 1.750000 -6.370862 52 1 0 -4.704010 0.862750 -5.272573 53 6 0 -7.166706 1.750000 -0.018268 54 1 0 -7.808844 1.750000 0.869137 55 1 0 -7.397478 2.637342 -0.615782 56 1 0 -7.397478 0.862658 -0.615782 57 6 0 1.457787 1.750000 5.480583 58 6 0 2.112890 1.750000 6.497911 59 1 0 2.675076 1.750000 7.403698 60 6 0 -1.457787 1.750000 5.480583 61 6 0 -2.112890 1.750000 6.497911 62 1 0 -2.675076 1.750000 7.403698 63 6 0 0.730886 -1.750000 -0.688646 64 6 0 1.441629 -1.750000 0.534746 65 6 0 2.859294 -1.750000 0.498758 66 6 0 3.567379 -1.750000 -0.686352 67 6 0 2.853008 -1.750000 -1.918614 68 6 0 1.471664 -1.750000 -1.897602 69 6 0 -0.730886 -1.750000 -0.688646 70 6 0 -1.441629 -1.750000 0.534746 71 6 0 -2.859294 -1.750000 0.498758 72 6 0 -3.567379 -1.750000 -0.686352 73 6 0 -2.853008 -1.750000 -1.918614 74 6 0 -1.471664 -1.750000 -1.897602 75 1 0 3.414302 -1.750000 1.425566 76 1 0 0.947948 -1.750000 -2.842422 77 1 0 -3.414302 -1.750000 1.425566 78 1 0 -0.947948 -1.750000 -2.842422 79 6 0 -0.712441 -1.750000 1.800017 80 6 0 -1.379322 -1.750000 3.041230 81 6 0 0.712441 -1.750000 1.800017 82 6 0 -0.713220 -1.750000 4.263136 83 1 0 -2.461081 -1.750000 3.079093 84 6 0 1.379322 -1.750000 3.041230 85 6 0 0.713220 -1.750000 4.263136 86 1 0 2.461081 -1.750000 3.079093 87 8 0 -4.923149 -1.750000 -0.797411 88 8 0 -3.624544 -1.750000 -3.038629 89 8 0 3.624544 -1.750000 -3.038629 90 8 0 4.923149 -1.750000 -0.797411 91 6 0 -5.705275 -1.750000 0.395359 92 1 0 -5.466839 -2.638777 0.997434 93 1 0 -5.466839 -0.861223 0.997434 94 6 0 -2.982851 -1.750000 -4.311527 95 1 0 -2.342025 -0.861095 -4.405785 96 1 0 -2.342025 -2.638905 -4.405785 97 6 0 2.982851 -1.750000 -4.311527 98 1 0 2.342025 -2.638905 -4.405785 99 1 0 2.342025 -0.861095 -4.405785 100 6 0 5.705275 -1.750000 0.395359 101 1 0 5.466839 -0.861223 0.997434 102 1 0 5.466839 -2.638777 0.997434 103 6 0 7.166706 -1.750000 -0.018268 104 1 0 7.808844 -1.750000 0.869137 105 1 0 7.397478 -2.637342 -0.615782 106 1 0 7.397478 -0.862658 -0.615782 107 6 0 4.071069 -1.750000 -5.371142 108 1 0 3.623245 -1.750000 -6.370862 109 1 0 4.704010 -0.862750 -5.272573 110 1 0 4.704010 -2.637250 -5.272573 111 6 0 -4.071069 -1.750000 -5.371142 112 1 0 -4.704010 -0.862750 -5.272573 113 1 0 -3.623245 -1.750000 -6.370862 114 1 0 -4.704010 -2.637250 -5.272573 115 6 0 -7.166706 -1.750000 -0.018268 116 1 0 -7.808844 -1.750000 0.869137 117 1 0 -7.397478 -0.862658 -0.615782 118 1 0 -7.397478 -2.637342 -0.615782 119 6 0 1.457787 -1.750000 5.480583 120 6 0 2.112890 -1.750000 6.497911 121 1 0 2.675076 -1.750000 7.403698 122 6 0 -1.457787 -1.750000 5.480583 123 6 0 -2.112890 -1.750000 6.497911 124 1 0 -2.675076 -1.750000 7.403698 --------------------------------------------------------------------- Compound 7 dimer 3.5 long axis 0.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750000 -0.438646 0.730886 2 6 0 1.750000 0.784746 1.441629 3 6 0 1.750000 0.748758 2.859294 4 6 0 1.750000 -0.436352 3.567379 5 6 0 1.750000 -1.668614 2.853008 6 6 0 1.750000 -1.647602 1.471664 7 6 0 1.750000 -0.438646 -0.730886 8 6 0 1.750000 0.784746 -1.441629 9 6 0 1.750000 0.748758 -2.859294 10 6 0 1.750000 -0.436352 -3.567379 11 6 0 1.750000 -1.668614 -2.853008 12 6 0 1.750000 -1.647602 -1.471664 13 1 0 1.750000 1.675566 3.414302 14 1 0 1.750000 -2.592422 0.947948 15 1 0 1.750000 1.675566 -3.414302 16 1 0 1.750000 -2.592422 -0.947948 17 6 0 1.750000 2.050017 -0.712441 18 6 0 1.750000 3.291230 -1.379322 19 6 0 1.750000 2.050017 0.712441 20 6 0 1.750000 4.513136 -0.713220 21 1 0 1.750000 3.329093 -2.461081 22 6 0 1.750000 3.291230 1.379322 23 6 0 1.750000 4.513136 0.713220 24 1 0 1.750000 3.329093 2.461081 25 8 0 1.750000 -0.547411 -4.923149 26 8 0 1.750000 -2.788629 -3.624544 27 8 0 1.750000 -2.788629 3.624544 28 8 0 1.750000 -0.547411 4.923149 29 6 0 1.750000 0.645359 -5.705275 30 1 0 0.861223 1.247434 -5.466839 31 1 0 2.638777 1.247434 -5.466839 32 6 0 1.750000 -4.061527 -2.982851 33 1 0 2.638905 -4.155785 -2.342025 34 1 0 0.861095 -4.155785 -2.342025 35 6 0 1.750000 -4.061527 2.982851 36 1 0 0.861095 -4.155785 2.342025 37 1 0 2.638905 -4.155785 2.342025 38 6 0 1.750000 0.645359 5.705275 39 1 0 2.638777 1.247434 5.466839 40 1 0 0.861223 1.247434 5.466839 41 6 0 1.750000 0.231732 7.166706 42 1 0 1.750000 1.119137 7.808844 43 1 0 0.862658 -0.365782 7.397478 44 1 0 2.637342 -0.365782 7.397478 45 6 0 1.750000 -5.121142 4.071069 46 1 0 1.750000 -6.120862 3.623245 47 1 0 2.637250 -5.022573 4.704010 48 1 0 0.862750 -5.022573 4.704010 49 6 0 1.750000 -5.121142 -4.071069 50 1 0 2.637250 -5.022573 -4.704010 51 1 0 1.750000 -6.120862 -3.623245 52 1 0 0.862750 -5.022573 -4.704010 53 6 0 1.750000 0.231732 -7.166706 54 1 0 1.750000 1.119137 -7.808844 55 1 0 2.637342 -0.365782 -7.397478 56 1 0 0.862658 -0.365782 -7.397478 57 6 0 1.750000 5.730583 1.457787 58 6 0 1.750000 6.747911 2.112890 59 1 0 1.750000 7.653698 2.675076 60 6 0 1.750000 5.730583 -1.457787 61 6 0 1.750000 6.747911 -2.112890 62 1 0 1.750000 7.653698 -2.675076 63 6 0 -1.750000 -0.938646 0.730886 64 6 0 -1.750000 0.284746 1.441629 65 6 0 -1.750000 0.248758 2.859294 66 6 0 -1.750000 -0.936352 3.567379 67 6 0 -1.750000 -2.168614 2.853008 68 6 0 -1.750000 -2.147602 1.471664 69 6 0 -1.750000 -0.938646 -0.730886 70 6 0 -1.750000 0.284746 -1.441629 71 6 0 -1.750000 0.248758 -2.859294 72 6 0 -1.750000 -0.936352 -3.567379 73 6 0 -1.750000 -2.168614 -2.853008 74 6 0 -1.750000 -2.147602 -1.471664 75 1 0 -1.750000 1.175566 3.414302 76 1 0 -1.750000 -3.092422 0.947948 77 1 0 -1.750000 1.175566 -3.414302 78 1 0 -1.750000 -3.092422 -0.947948 79 6 0 -1.750000 1.550017 -0.712441 80 6 0 -1.750000 2.791230 -1.379322 81 6 0 -1.750000 1.550017 0.712441 82 6 0 -1.749999 4.013136 -0.713220 83 1 0 -1.750000 2.829093 -2.461081 84 6 0 -1.750000 2.791230 1.379322 85 6 0 -1.749999 4.013136 0.713220 86 1 0 -1.750000 2.829093 2.461081 87 8 0 -1.750000 -1.047411 -4.923149 88 8 0 -1.750001 -3.288629 -3.624544 89 8 0 -1.750001 -3.288629 3.624544 90 8 0 -1.750000 -1.047411 4.923149 91 6 0 -1.750000 0.145359 -5.705275 92 1 0 -2.638777 0.747434 -5.466839 93 1 0 -0.861223 0.747434 -5.466839 94 6 0 -1.750001 -4.561527 -2.982851 95 1 0 -0.861096 -4.655785 -2.342025 96 1 0 -2.638906 -4.655785 -2.342025 97 6 0 -1.750001 -4.561527 2.982851 98 1 0 -2.638906 -4.655785 2.342025 99 1 0 -0.861096 -4.655785 2.342025 100 6 0 -1.750000 0.145359 5.705275 101 1 0 -0.861223 0.747434 5.466839 102 1 0 -2.638777 0.747434 5.466839 103 6 0 -1.750000 -0.268268 7.166706 104 1 0 -1.750000 0.619137 7.808844 105 1 0 -2.637342 -0.865782 7.397478 106 1 0 -0.862658 -0.865782 7.397478 107 6 0 -1.750001 -5.621142 4.071069 108 1 0 -1.750001 -6.620862 3.623245 109 1 0 -0.862751 -5.522573 4.704010 110 1 0 -2.637251 -5.522573 4.704010 111 6 0 -1.750001 -5.621142 -4.071069 112 1 0 -0.862751 -5.522573 -4.704010 113 1 0 -1.750001 -6.620862 -3.623245 114 1 0 -2.637251 -5.522573 -4.704010 115 6 0 -1.750000 -0.268268 -7.166706 116 1 0 -1.750000 0.619137 -7.808844 117 1 0 -0.862658 -0.865782 -7.397478 118 1 0 -2.637342 -0.865782 -7.397478 119 6 0 -1.749999 5.230583 1.457787 120 6 0 -1.749999 6.247911 2.112890 121 1 0 -1.749999 7.153698 2.675076 122 6 0 -1.749999 5.230583 -1.457787 123 6 0 -1.749999 6.247911 -2.112890 124 1 0 -1.749999 7.153698 -2.675076 --------------------------------------------------------------------- Compound 7 dimer 3.5 long axis 1.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750000 -0.188646 0.730886 2 6 0 1.750000 1.034746 1.441629 3 6 0 1.750000 0.998758 2.859294 4 6 0 1.750000 -0.186352 3.567379 5 6 0 1.750000 -1.418614 2.853008 6 6 0 1.750000 -1.397602 1.471664 7 6 0 1.750000 -0.188646 -0.730886 8 6 0 1.750000 1.034746 -1.441629 9 6 0 1.750000 0.998758 -2.859294 10 6 0 1.750000 -0.186352 -3.567379 11 6 0 1.750000 -1.418614 -2.853008 12 6 0 1.750000 -1.397602 -1.471664 13 1 0 1.750000 1.925566 3.414302 14 1 0 1.750000 -2.342422 0.947948 15 1 0 1.750000 1.925566 -3.414302 16 1 0 1.750000 -2.342422 -0.947948 17 6 0 1.750000 2.300017 -0.712441 18 6 0 1.750000 3.541230 -1.379322 19 6 0 1.750000 2.300017 0.712441 20 6 0 1.750000 4.763136 -0.713220 21 1 0 1.750000 3.579093 -2.461081 22 6 0 1.750000 3.541230 1.379322 23 6 0 1.750000 4.763136 0.713220 24 1 0 1.750000 3.579093 2.461081 25 8 0 1.750000 -0.297411 -4.923149 26 8 0 1.750000 -2.538629 -3.624544 27 8 0 1.750000 -2.538629 3.624544 28 8 0 1.750000 -0.297411 4.923149 29 6 0 1.750000 0.895359 -5.705275 30 1 0 0.861223 1.497434 -5.466839 31 1 0 2.638777 1.497434 -5.466839 32 6 0 1.750000 -3.811527 -2.982851 33 1 0 2.638905 -3.905785 -2.342025 34 1 0 0.861095 -3.905785 -2.342025 35 6 0 1.750000 -3.811527 2.982851 36 1 0 0.861095 -3.905785 2.342025 37 1 0 2.638905 -3.905785 2.342025 38 6 0 1.750000 0.895359 5.705275 39 1 0 2.638777 1.497434 5.466839 40 1 0 0.861223 1.497434 5.466839 41 6 0 1.750000 0.481732 7.166706 42 1 0 1.750000 1.369137 7.808844 43 1 0 0.862658 -0.115782 7.397478 44 1 0 2.637342 -0.115782 7.397478 45 6 0 1.750000 -4.871142 4.071069 46 1 0 1.750000 -5.870862 3.623245 47 1 0 2.637250 -4.772573 4.704010 48 1 0 0.862750 -4.772573 4.704010 49 6 0 1.750000 -4.871142 -4.071069 50 1 0 2.637250 -4.772573 -4.704010 51 1 0 1.750000 -5.870862 -3.623245 52 1 0 0.862750 -4.772573 -4.704010 53 6 0 1.750000 0.481732 -7.166706 54 1 0 1.750000 1.369137 -7.808844 55 1 0 2.637342 -0.115782 -7.397478 56 1 0 0.862658 -0.115782 -7.397478 57 6 0 1.750000 5.980583 1.457787 58 6 0 1.750000 6.997911 2.112890 59 1 0 1.750000 7.903698 2.675076 60 6 0 1.750000 5.980583 -1.457787 61 6 0 1.750000 6.997911 -2.112890 62 1 0 1.750000 7.903698 -2.675076 63 6 0 -1.750000 -1.188646 0.730886 64 6 0 -1.750000 0.034746 1.441629 65 6 0 -1.750000 -0.001242 2.859294 66 6 0 -1.750000 -1.186352 3.567379 67 6 0 -1.750000 -2.418614 2.853008 68 6 0 -1.750000 -2.397602 1.471664 69 6 0 -1.750000 -1.188646 -0.730886 70 6 0 -1.750000 0.034746 -1.441629 71 6 0 -1.750000 -0.001242 -2.859294 72 6 0 -1.750000 -1.186352 -3.567379 73 6 0 -1.750000 -2.418614 -2.853008 74 6 0 -1.750000 -2.397602 -1.471664 75 1 0 -1.750000 0.925566 3.414302 76 1 0 -1.750000 -3.342422 0.947948 77 1 0 -1.750000 0.925566 -3.414302 78 1 0 -1.750000 -3.342422 -0.947948 79 6 0 -1.750000 1.300017 -0.712441 80 6 0 -1.750000 2.541230 -1.379322 81 6 0 -1.750000 1.300017 0.712441 82 6 0 -1.750000 3.763136 -0.713220 83 1 0 -1.750000 2.579093 -2.461081 84 6 0 -1.750000 2.541230 1.379322 85 6 0 -1.750000 3.763136 0.713220 86 1 0 -1.750000 2.579093 2.461081 87 8 0 -1.750000 -1.297411 -4.923149 88 8 0 -1.750000 -3.538629 -3.624544 89 8 0 -1.750000 -3.538629 3.624544 90 8 0 -1.750000 -1.297411 4.923149 91 6 0 -1.750000 -0.104641 -5.705275 92 1 0 -2.638777 0.497434 -5.466839 93 1 0 -0.861223 0.497434 -5.466839 94 6 0 -1.750000 -4.811527 -2.982851 95 1 0 -0.861095 -4.905785 -2.342025 96 1 0 -2.638905 -4.905785 -2.342025 97 6 0 -1.750000 -4.811527 2.982851 98 1 0 -2.638905 -4.905785 2.342025 99 1 0 -0.861095 -4.905785 2.342025 100 6 0 -1.750000 -0.104641 5.705275 101 1 0 -0.861223 0.497434 5.466839 102 1 0 -2.638777 0.497434 5.466839 103 6 0 -1.750000 -0.518268 7.166706 104 1 0 -1.750000 0.369137 7.808844 105 1 0 -2.637342 -1.115782 7.397478 106 1 0 -0.862658 -1.115782 7.397478 107 6 0 -1.750000 -5.871142 4.071069 108 1 0 -1.750000 -6.870862 3.623245 109 1 0 -0.862750 -5.772573 4.704010 110 1 0 -2.637250 -5.772573 4.704010 111 6 0 -1.750000 -5.871142 -4.071069 112 1 0 -0.862750 -5.772573 -4.704010 113 1 0 -1.750000 -6.870862 -3.623245 114 1 0 -2.637250 -5.772573 -4.704010 115 6 0 -1.750000 -0.518268 -7.166706 116 1 0 -1.750000 0.369137 -7.808844 117 1 0 -0.862658 -1.115782 -7.397478 118 1 0 -2.637342 -1.115782 -7.397478 119 6 0 -1.750000 4.980583 1.457787 120 6 0 -1.750000 5.997911 2.112890 121 1 0 -1.750000 6.903698 2.675076 122 6 0 -1.750000 4.980583 -1.457787 123 6 0 -1.750000 5.997911 -2.112890 124 1 0 -1.750000 6.903698 -2.675076 --------------------------------------------------------------------- Compound 7 dimer 3.5 long axis 1.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750000 0.061354 0.730886 2 6 0 1.750000 1.284746 1.441629 3 6 0 1.750000 1.248758 2.859294 4 6 0 1.750000 0.063648 3.567379 5 6 0 1.750000 -1.168614 2.853008 6 6 0 1.750000 -1.147602 1.471664 7 6 0 1.750000 0.061354 -0.730886 8 6 0 1.750000 1.284746 -1.441629 9 6 0 1.750000 1.248758 -2.859294 10 6 0 1.750000 0.063648 -3.567379 11 6 0 1.750000 -1.168614 -2.853008 12 6 0 1.750000 -1.147602 -1.471664 13 1 0 1.750000 2.175566 3.414302 14 1 0 1.750000 -2.092422 0.947948 15 1 0 1.750000 2.175566 -3.414302 16 1 0 1.750000 -2.092422 -0.947948 17 6 0 1.750000 2.550017 -0.712441 18 6 0 1.750000 3.791230 -1.379322 19 6 0 1.750000 2.550017 0.712441 20 6 0 1.750000 5.013136 -0.713220 21 1 0 1.750000 3.829093 -2.461081 22 6 0 1.750000 3.791230 1.379322 23 6 0 1.750000 5.013136 0.713220 24 1 0 1.750000 3.829093 2.461081 25 8 0 1.750000 -0.047411 -4.923149 26 8 0 1.750000 -2.288629 -3.624544 27 8 0 1.750000 -2.288629 3.624544 28 8 0 1.750000 -0.047411 4.923149 29 6 0 1.750000 1.145359 -5.705275 30 1 0 0.861223 1.747434 -5.466839 31 1 0 2.638777 1.747434 -5.466839 32 6 0 1.750000 -3.561527 -2.982851 33 1 0 2.638905 -3.655785 -2.342025 34 1 0 0.861095 -3.655785 -2.342025 35 6 0 1.750000 -3.561527 2.982851 36 1 0 0.861095 -3.655785 2.342025 37 1 0 2.638905 -3.655785 2.342025 38 6 0 1.750000 1.145359 5.705275 39 1 0 2.638777 1.747434 5.466839 40 1 0 0.861223 1.747434 5.466839 41 6 0 1.750000 0.731732 7.166706 42 1 0 1.750000 1.619137 7.808844 43 1 0 0.862658 0.134218 7.397478 44 1 0 2.637342 0.134218 7.397478 45 6 0 1.750000 -4.621142 4.071069 46 1 0 1.750000 -5.620862 3.623245 47 1 0 2.637250 -4.522573 4.704010 48 1 0 0.862750 -4.522573 4.704010 49 6 0 1.750000 -4.621142 -4.071069 50 1 0 2.637250 -4.522573 -4.704010 51 1 0 1.750000 -5.620862 -3.623245 52 1 0 0.862750 -4.522573 -4.704010 53 6 0 1.750000 0.731732 -7.166706 54 1 0 1.750000 1.619137 -7.808844 55 1 0 2.637342 0.134218 -7.397478 56 1 0 0.862658 0.134218 -7.397478 57 6 0 1.750000 6.230583 1.457787 58 6 0 1.750000 7.247911 2.112890 59 1 0 1.750000 8.153698 2.675076 60 6 0 1.750000 6.230583 -1.457787 61 6 0 1.750000 7.247911 -2.112890 62 1 0 1.750000 8.153698 -2.675076 63 6 0 -1.750000 -1.438646 0.730886 64 6 0 -1.750000 -0.215254 1.441629 65 6 0 -1.750000 -0.251242 2.859294 66 6 0 -1.750000 -1.436352 3.567379 67 6 0 -1.750000 -2.668614 2.853008 68 6 0 -1.750000 -2.647602 1.471664 69 6 0 -1.750000 -1.438646 -0.730886 70 6 0 -1.750000 -0.215254 -1.441629 71 6 0 -1.750000 -0.251242 -2.859294 72 6 0 -1.750000 -1.436352 -3.567379 73 6 0 -1.750000 -2.668614 -2.853008 74 6 0 -1.750000 -2.647602 -1.471664 75 1 0 -1.750000 0.675566 3.414302 76 1 0 -1.750000 -3.592422 0.947948 77 1 0 -1.750000 0.675566 -3.414302 78 1 0 -1.750000 -3.592422 -0.947948 79 6 0 -1.750000 1.050017 -0.712441 80 6 0 -1.750000 2.291230 -1.379322 81 6 0 -1.750000 1.050017 0.712441 82 6 0 -1.750000 3.513136 -0.713220 83 1 0 -1.750000 2.329093 -2.461081 84 6 0 -1.750000 2.291230 1.379322 85 6 0 -1.750000 3.513136 0.713220 86 1 0 -1.750000 2.329093 2.461081 87 8 0 -1.750000 -1.547411 -4.923149 88 8 0 -1.750000 -3.788629 -3.624544 89 8 0 -1.750000 -3.788629 3.624544 90 8 0 -1.750000 -1.547411 4.923149 91 6 0 -1.750000 -0.354641 -5.705275 92 1 0 -2.638777 0.247434 -5.466839 93 1 0 -0.861223 0.247434 -5.466839 94 6 0 -1.750000 -5.061527 -2.982851 95 1 0 -0.861095 -5.155785 -2.342025 96 1 0 -2.638905 -5.155785 -2.342025 97 6 0 -1.750000 -5.061527 2.982851 98 1 0 -2.638905 -5.155785 2.342025 99 1 0 -0.861095 -5.155785 2.342025 100 6 0 -1.750000 -0.354641 5.705275 101 1 0 -0.861223 0.247434 5.466839 102 1 0 -2.638777 0.247434 5.466839 103 6 0 -1.750000 -0.768268 7.166706 104 1 0 -1.750000 0.119137 7.808844 105 1 0 -2.637342 -1.365782 7.397478 106 1 0 -0.862658 -1.365782 7.397478 107 6 0 -1.750000 -6.121142 4.071069 108 1 0 -1.750000 -7.120862 3.623245 109 1 0 -0.862750 -6.022573 4.704010 110 1 0 -2.637250 -6.022573 4.704010 111 6 0 -1.750000 -6.121142 -4.071069 112 1 0 -0.862750 -6.022573 -4.704010 113 1 0 -1.750000 -7.120862 -3.623245 114 1 0 -2.637250 -6.022573 -4.704010 115 6 0 -1.750000 -0.768268 -7.166706 116 1 0 -1.750000 0.119137 -7.808844 117 1 0 -0.862658 -1.365782 -7.397478 118 1 0 -2.637342 -1.365782 -7.397478 119 6 0 -1.750000 4.730583 1.457787 120 6 0 -1.750000 5.747911 2.112890 121 1 0 -1.750000 6.653698 2.675076 122 6 0 -1.750000 4.730583 -1.457787 123 6 0 -1.750000 5.747911 -2.112890 124 1 0 -1.750000 6.653698 -2.675076 --------------------------------------------------------------------- Compound 7 dimer 3.5 long axis 2.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750000 0.311354 0.730886 2 6 0 1.750000 1.534746 1.441629 3 6 0 1.750000 1.498758 2.859294 4 6 0 1.750000 0.313648 3.567379 5 6 0 1.750000 -0.918614 2.853008 6 6 0 1.750000 -0.897602 1.471664 7 6 0 1.750000 0.311354 -0.730886 8 6 0 1.750000 1.534746 -1.441629 9 6 0 1.750000 1.498758 -2.859294 10 6 0 1.750000 0.313648 -3.567379 11 6 0 1.750000 -0.918614 -2.853008 12 6 0 1.750000 -0.897602 -1.471664 13 1 0 1.750000 2.425566 3.414302 14 1 0 1.750000 -1.842422 0.947948 15 1 0 1.750000 2.425566 -3.414302 16 1 0 1.750000 -1.842422 -0.947948 17 6 0 1.750000 2.800017 -0.712441 18 6 0 1.750000 4.041230 -1.379322 19 6 0 1.750000 2.800017 0.712441 20 6 0 1.750000 5.263136 -0.713220 21 1 0 1.750000 4.079093 -2.461081 22 6 0 1.750000 4.041230 1.379322 23 6 0 1.750000 5.263136 0.713220 24 1 0 1.750000 4.079093 2.461081 25 8 0 1.750000 0.202589 -4.923149 26 8 0 1.750000 -2.038629 -3.624544 27 8 0 1.750000 -2.038629 3.624544 28 8 0 1.750000 0.202589 4.923149 29 6 0 1.750000 1.395359 -5.705275 30 1 0 0.861223 1.997434 -5.466839 31 1 0 2.638777 1.997434 -5.466839 32 6 0 1.750000 -3.311527 -2.982851 33 1 0 2.638905 -3.405785 -2.342025 34 1 0 0.861095 -3.405785 -2.342025 35 6 0 1.750000 -3.311527 2.982851 36 1 0 0.861095 -3.405785 2.342025 37 1 0 2.638905 -3.405785 2.342025 38 6 0 1.750000 1.395359 5.705275 39 1 0 2.638777 1.997434 5.466839 40 1 0 0.861223 1.997434 5.466839 41 6 0 1.750000 0.981732 7.166706 42 1 0 1.750000 1.869137 7.808844 43 1 0 0.862658 0.384218 7.397478 44 1 0 2.637342 0.384218 7.397478 45 6 0 1.750000 -4.371142 4.071069 46 1 0 1.750000 -5.370862 3.623245 47 1 0 2.637250 -4.272573 4.704010 48 1 0 0.862750 -4.272573 4.704010 49 6 0 1.750000 -4.371142 -4.071069 50 1 0 2.637250 -4.272573 -4.704010 51 1 0 1.750000 -5.370862 -3.623245 52 1 0 0.862750 -4.272573 -4.704010 53 6 0 1.750000 0.981732 -7.166706 54 1 0 1.750000 1.869137 -7.808844 55 1 0 2.637342 0.384218 -7.397478 56 1 0 0.862658 0.384218 -7.397478 57 6 0 1.750000 6.480583 1.457787 58 6 0 1.750000 7.497911 2.112890 59 1 0 1.750000 8.403698 2.675076 60 6 0 1.750000 6.480583 -1.457787 61 6 0 1.750000 7.497911 -2.112890 62 1 0 1.750000 8.403698 -2.675076 63 6 0 -1.750000 -1.688646 0.730886 64 6 0 -1.750000 -0.465254 1.441629 65 6 0 -1.750000 -0.501242 2.859294 66 6 0 -1.750000 -1.686352 3.567379 67 6 0 -1.750000 -2.918614 2.853008 68 6 0 -1.750000 -2.897602 1.471664 69 6 0 -1.750000 -1.688646 -0.730886 70 6 0 -1.750000 -0.465254 -1.441629 71 6 0 -1.750000 -0.501242 -2.859294 72 6 0 -1.750000 -1.686352 -3.567379 73 6 0 -1.750000 -2.918614 -2.853008 74 6 0 -1.750000 -2.897602 -1.471664 75 1 0 -1.750000 0.425566 3.414302 76 1 0 -1.750000 -3.842422 0.947948 77 1 0 -1.750000 0.425566 -3.414302 78 1 0 -1.750000 -3.842422 -0.947948 79 6 0 -1.750000 0.800017 -0.712441 80 6 0 -1.750000 2.041230 -1.379322 81 6 0 -1.750000 0.800017 0.712441 82 6 0 -1.750000 3.263136 -0.713220 83 1 0 -1.750000 2.079093 -2.461081 84 6 0 -1.750000 2.041230 1.379322 85 6 0 -1.750000 3.263136 0.713220 86 1 0 -1.750000 2.079093 2.461081 87 8 0 -1.750000 -1.797411 -4.923149 88 8 0 -1.750000 -4.038629 -3.624544 89 8 0 -1.750000 -4.038629 3.624544 90 8 0 -1.750000 -1.797411 4.923149 91 6 0 -1.750000 -0.604641 -5.705275 92 1 0 -2.638777 -0.002566 -5.466839 93 1 0 -0.861223 -0.002566 -5.466839 94 6 0 -1.750000 -5.311527 -2.982851 95 1 0 -0.861095 -5.405785 -2.342025 96 1 0 -2.638905 -5.405785 -2.342025 97 6 0 -1.750000 -5.311527 2.982851 98 1 0 -2.638905 -5.405785 2.342025 99 1 0 -0.861095 -5.405785 2.342025 100 6 0 -1.750000 -0.604641 5.705275 101 1 0 -0.861223 -0.002566 5.466839 102 1 0 -2.638777 -0.002566 5.466839 103 6 0 -1.750000 -1.018268 7.166706 104 1 0 -1.750000 -0.130863 7.808844 105 1 0 -2.637342 -1.615782 7.397478 106 1 0 -0.862658 -1.615782 7.397478 107 6 0 -1.750000 -6.371142 4.071069 108 1 0 -1.750000 -7.370862 3.623245 109 1 0 -0.862750 -6.272573 4.704010 110 1 0 -2.637250 -6.272573 4.704010 111 6 0 -1.750000 -6.371142 -4.071069 112 1 0 -0.862750 -6.272573 -4.704010 113 1 0 -1.750000 -7.370862 -3.623245 114 1 0 -2.637250 -6.272573 -4.704010 115 6 0 -1.750000 -1.018268 -7.166706 116 1 0 -1.750000 -0.130863 -7.808844 117 1 0 -0.862658 -1.615782 -7.397478 118 1 0 -2.637342 -1.615782 -7.397478 119 6 0 -1.750000 4.480583 1.457787 120 6 0 -1.750000 5.497911 2.112890 121 1 0 -1.750000 6.403698 2.675076 122 6 0 -1.750000 4.480583 -1.457787 123 6 0 -1.750000 5.497911 -2.112890 124 1 0 -1.750000 6.403698 -2.675076 --------------------------------------------------------------------- Compound 7 dimer 3.5 long axis 2.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750000 0.561354 0.730886 2 6 0 1.750000 1.784746 1.441629 3 6 0 1.750000 1.748758 2.859294 4 6 0 1.750000 0.563648 3.567379 5 6 0 1.750000 -0.668614 2.853008 6 6 0 1.750000 -0.647602 1.471664 7 6 0 1.750000 0.561354 -0.730886 8 6 0 1.750000 1.784746 -1.441629 9 6 0 1.750000 1.748758 -2.859294 10 6 0 1.750000 0.563648 -3.567379 11 6 0 1.750000 -0.668614 -2.853008 12 6 0 1.750000 -0.647602 -1.471664 13 1 0 1.750000 2.675566 3.414302 14 1 0 1.750000 -1.592422 0.947948 15 1 0 1.750000 2.675566 -3.414302 16 1 0 1.750000 -1.592422 -0.947948 17 6 0 1.750000 3.050017 -0.712441 18 6 0 1.750000 4.291230 -1.379322 19 6 0 1.750000 3.050017 0.712441 20 6 0 1.750000 5.513136 -0.713220 21 1 0 1.750000 4.329093 -2.461081 22 6 0 1.750000 4.291230 1.379322 23 6 0 1.750000 5.513136 0.713220 24 1 0 1.750000 4.329093 2.461081 25 8 0 1.750000 0.452589 -4.923149 26 8 0 1.750000 -1.788629 -3.624544 27 8 0 1.750000 -1.788629 3.624544 28 8 0 1.750000 0.452589 4.923149 29 6 0 1.750000 1.645359 -5.705275 30 1 0 0.861223 2.247434 -5.466839 31 1 0 2.638777 2.247434 -5.466839 32 6 0 1.750000 -3.061527 -2.982851 33 1 0 2.638905 -3.155785 -2.342025 34 1 0 0.861095 -3.155785 -2.342025 35 6 0 1.750000 -3.061527 2.982851 36 1 0 0.861095 -3.155785 2.342025 37 1 0 2.638905 -3.155785 2.342025 38 6 0 1.750000 1.645359 5.705275 39 1 0 2.638777 2.247434 5.466839 40 1 0 0.861223 2.247434 5.466839 41 6 0 1.750000 1.231732 7.166706 42 1 0 1.750000 2.119137 7.808844 43 1 0 0.862658 0.634218 7.397478 44 1 0 2.637342 0.634218 7.397478 45 6 0 1.750000 -4.121142 4.071069 46 1 0 1.750000 -5.120862 3.623245 47 1 0 2.637250 -4.022573 4.704010 48 1 0 0.862750 -4.022573 4.704010 49 6 0 1.750000 -4.121142 -4.071069 50 1 0 2.637250 -4.022573 -4.704010 51 1 0 1.750000 -5.120862 -3.623245 52 1 0 0.862750 -4.022573 -4.704010 53 6 0 1.750000 1.231732 -7.166706 54 1 0 1.750000 2.119137 -7.808844 55 1 0 2.637342 0.634218 -7.397478 56 1 0 0.862658 0.634218 -7.397478 57 6 0 1.750000 6.730583 1.457787 58 6 0 1.750000 7.747911 2.112890 59 1 0 1.750000 8.653698 2.675076 60 6 0 1.750000 6.730583 -1.457787 61 6 0 1.750000 7.747911 -2.112890 62 1 0 1.750000 8.653698 -2.675076 63 6 0 -1.750000 -1.938646 0.730886 64 6 0 -1.750000 -0.715254 1.441629 65 6 0 -1.750000 -0.751242 2.859294 66 6 0 -1.750000 -1.936352 3.567379 67 6 0 -1.750000 -3.168614 2.853008 68 6 0 -1.750000 -3.147602 1.471664 69 6 0 -1.750000 -1.938646 -0.730886 70 6 0 -1.750000 -0.715254 -1.441629 71 6 0 -1.750000 -0.751242 -2.859294 72 6 0 -1.750000 -1.936352 -3.567379 73 6 0 -1.750000 -3.168614 -2.853008 74 6 0 -1.750000 -3.147602 -1.471664 75 1 0 -1.750000 0.175566 3.414302 76 1 0 -1.750000 -4.092422 0.947948 77 1 0 -1.750000 0.175566 -3.414302 78 1 0 -1.750000 -4.092422 -0.947948 79 6 0 -1.750000 0.550017 -0.712441 80 6 0 -1.750000 1.791230 -1.379322 81 6 0 -1.750000 0.550017 0.712441 82 6 0 -1.750000 3.013136 -0.713220 83 1 0 -1.750000 1.829093 -2.461081 84 6 0 -1.750000 1.791230 1.379322 85 6 0 -1.750000 3.013136 0.713220 86 1 0 -1.750000 1.829093 2.461081 87 8 0 -1.750000 -2.047411 -4.923149 88 8 0 -1.750000 -4.288629 -3.624544 89 8 0 -1.750000 -4.288629 3.624544 90 8 0 -1.750000 -2.047411 4.923149 91 6 0 -1.750000 -0.854641 -5.705275 92 1 0 -2.638777 -0.252566 -5.466839 93 1 0 -0.861223 -0.252566 -5.466839 94 6 0 -1.750000 -5.561527 -2.982851 95 1 0 -0.861095 -5.655785 -2.342025 96 1 0 -2.638905 -5.655785 -2.342025 97 6 0 -1.750000 -5.561527 2.982851 98 1 0 -2.638905 -5.655785 2.342025 99 1 0 -0.861095 -5.655785 2.342025 100 6 0 -1.750000 -0.854641 5.705275 101 1 0 -0.861223 -0.252566 5.466839 102 1 0 -2.638777 -0.252566 5.466839 103 6 0 -1.750000 -1.268268 7.166706 104 1 0 -1.750000 -0.380863 7.808844 105 1 0 -2.637342 -1.865782 7.397478 106 1 0 -0.862658 -1.865782 7.397478 107 6 0 -1.750000 -6.621142 4.071069 108 1 0 -1.750000 -7.620862 3.623245 109 1 0 -0.862750 -6.522573 4.704010 110 1 0 -2.637250 -6.522573 4.704010 111 6 0 -1.750000 -6.621142 -4.071069 112 1 0 -0.862750 -6.522573 -4.704010 113 1 0 -1.750000 -7.620862 -3.623245 114 1 0 -2.637250 -6.522573 -4.704010 115 6 0 -1.750000 -1.268268 -7.166706 116 1 0 -1.750000 -0.380863 -7.808844 117 1 0 -0.862658 -1.865782 -7.397478 118 1 0 -2.637342 -1.865782 -7.397478 119 6 0 -1.750000 4.230583 1.457787 120 6 0 -1.750000 5.247911 2.112890 121 1 0 -1.750000 6.153698 2.675076 122 6 0 -1.750000 4.230583 -1.457787 123 6 0 -1.750000 5.247911 -2.112890 124 1 0 -1.750000 6.153698 -2.675076 --------------------------------------------------------------------- Compound 7 dimer 3.5 long axis 3.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 0.811354 -0.730886 2 6 0 -1.750000 2.034746 -1.441629 3 6 0 -1.750000 1.998758 -2.859294 4 6 0 -1.750000 0.813648 -3.567379 5 6 0 -1.750000 -0.418614 -2.853008 6 6 0 -1.750000 -0.397602 -1.471664 7 6 0 -1.750000 0.811354 0.730886 8 6 0 -1.750000 2.034746 1.441629 9 6 0 -1.750000 1.998758 2.859294 10 6 0 -1.750000 0.813648 3.567379 11 6 0 -1.750000 -0.418614 2.853008 12 6 0 -1.750000 -0.397602 1.471664 13 1 0 -1.750000 2.925566 -3.414302 14 1 0 -1.750000 -1.342422 -0.947948 15 1 0 -1.750000 2.925566 3.414302 16 1 0 -1.750000 -1.342422 0.947948 17 6 0 -1.750000 3.300017 0.712441 18 6 0 -1.750000 4.541230 1.379322 19 6 0 -1.750000 3.300017 -0.712441 20 6 0 -1.750000 5.763136 0.713220 21 1 0 -1.750000 4.579093 2.461081 22 6 0 -1.750000 4.541230 -1.379322 23 6 0 -1.750000 5.763136 -0.713220 24 1 0 -1.750000 4.579093 -2.461081 25 8 0 -1.750000 0.702589 4.923149 26 8 0 -1.750000 -1.538629 3.624544 27 8 0 -1.750000 -1.538629 -3.624544 28 8 0 -1.750000 0.702589 -4.923149 29 6 0 -1.750000 1.895359 5.705275 30 1 0 -0.861223 2.497434 5.466839 31 1 0 -2.638777 2.497434 5.466839 32 6 0 -1.750000 -2.811527 2.982851 33 1 0 -2.638905 -2.905785 2.342025 34 1 0 -0.861095 -2.905785 2.342025 35 6 0 -1.750000 -2.811527 -2.982851 36 1 0 -0.861095 -2.905785 -2.342025 37 1 0 -2.638905 -2.905785 -2.342025 38 6 0 -1.750000 1.895359 -5.705275 39 1 0 -2.638777 2.497434 -5.466839 40 1 0 -0.861223 2.497434 -5.466839 41 6 0 -1.750000 1.481732 -7.166706 42 1 0 -1.750000 2.369137 -7.808844 43 1 0 -0.862658 0.884218 -7.397478 44 1 0 -2.637342 0.884218 -7.397478 45 6 0 -1.750000 -3.871142 -4.071069 46 1 0 -1.750000 -4.870862 -3.623245 47 1 0 -2.637250 -3.772573 -4.704010 48 1 0 -0.862750 -3.772573 -4.704010 49 6 0 -1.750000 -3.871142 4.071069 50 1 0 -2.637250 -3.772573 4.704010 51 1 0 -1.750000 -4.870862 3.623245 52 1 0 -0.862750 -3.772573 4.704010 53 6 0 -1.750000 1.481732 7.166706 54 1 0 -1.750000 2.369137 7.808844 55 1 0 -2.637342 0.884218 7.397478 56 1 0 -0.862658 0.884218 7.397478 57 6 0 -1.750000 6.980583 -1.457787 58 6 0 -1.750000 7.997911 -2.112890 59 1 0 -1.750000 8.903698 -2.675076 60 6 0 -1.750000 6.980583 1.457787 61 6 0 -1.750000 7.997911 2.112890 62 1 0 -1.750000 8.903698 2.675076 63 6 0 1.750000 -2.188646 -0.730886 64 6 0 1.750000 -0.965254 -1.441629 65 6 0 1.750000 -1.001242 -2.859294 66 6 0 1.750000 -2.186352 -3.567379 67 6 0 1.750000 -3.418614 -2.853008 68 6 0 1.750000 -3.397602 -1.471664 69 6 0 1.750000 -2.188646 0.730886 70 6 0 1.750000 -0.965254 1.441629 71 6 0 1.750000 -1.001242 2.859294 72 6 0 1.750000 -2.186352 3.567379 73 6 0 1.750000 -3.418614 2.853008 74 6 0 1.750000 -3.397602 1.471664 75 1 0 1.750000 -0.074434 -3.414302 76 1 0 1.750000 -4.342422 -0.947948 77 1 0 1.750000 -0.074434 3.414302 78 1 0 1.750000 -4.342422 0.947948 79 6 0 1.750000 0.300017 0.712441 80 6 0 1.750000 1.541230 1.379322 81 6 0 1.750000 0.300017 -0.712441 82 6 0 1.750000 2.763136 0.713220 83 1 0 1.750000 1.579093 2.461081 84 6 0 1.750000 1.541230 -1.379322 85 6 0 1.750000 2.763136 -0.713220 86 1 0 1.750000 1.579093 -2.461081 87 8 0 1.750000 -2.297411 4.923149 88 8 0 1.750000 -4.538629 3.624544 89 8 0 1.750000 -4.538629 -3.624544 90 8 0 1.750000 -2.297411 -4.923149 91 6 0 1.750000 -1.104641 5.705275 92 1 0 2.638777 -0.502566 5.466839 93 1 0 0.861223 -0.502566 5.466839 94 6 0 1.750000 -5.811527 2.982851 95 1 0 0.861095 -5.905785 2.342025 96 1 0 2.638905 -5.905785 2.342025 97 6 0 1.750000 -5.811527 -2.982851 98 1 0 2.638905 -5.905785 -2.342025 99 1 0 0.861095 -5.905785 -2.342025 100 6 0 1.750000 -1.104641 -5.705275 101 1 0 0.861223 -0.502566 -5.466839 102 1 0 2.638777 -0.502566 -5.466839 103 6 0 1.750000 -1.518268 -7.166706 104 1 0 1.750000 -0.630863 -7.808844 105 1 0 2.637342 -2.115782 -7.397478 106 1 0 0.862658 -2.115782 -7.397478 107 6 0 1.750000 -6.871142 -4.071069 108 1 0 1.750000 -7.870862 -3.623245 109 1 0 0.862750 -6.772573 -4.704010 110 1 0 2.637250 -6.772573 -4.704010 111 6 0 1.750000 -6.871142 4.071069 112 1 0 0.862750 -6.772573 4.704010 113 1 0 1.750000 -7.870862 3.623245 114 1 0 2.637250 -6.772573 4.704010 115 6 0 1.750000 -1.518268 7.166706 116 1 0 1.750000 -0.630863 7.808844 117 1 0 0.862658 -2.115782 7.397478 118 1 0 2.637342 -2.115782 7.397478 119 6 0 1.750000 3.980583 -1.457787 120 6 0 1.750000 4.997911 -2.112890 121 1 0 1.750000 5.903698 -2.675076 122 6 0 1.750000 3.980583 1.457787 123 6 0 1.750000 4.997911 2.112890 124 1 0 1.750000 5.903698 2.675076 --------------------------------------------------------------------- Compound 7 dimer 3.5 long axis 3.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 1.061354 -0.730886 2 6 0 -1.750000 2.284746 -1.441629 3 6 0 -1.750000 2.248758 -2.859294 4 6 0 -1.750000 1.063648 -3.567379 5 6 0 -1.750000 -0.168614 -2.853008 6 6 0 -1.750000 -0.147602 -1.471664 7 6 0 -1.750000 1.061354 0.730886 8 6 0 -1.750000 2.284746 1.441629 9 6 0 -1.750000 2.248758 2.859294 10 6 0 -1.750000 1.063648 3.567379 11 6 0 -1.750000 -0.168614 2.853008 12 6 0 -1.750000 -0.147602 1.471664 13 1 0 -1.750000 3.175566 -3.414302 14 1 0 -1.750000 -1.092422 -0.947948 15 1 0 -1.750000 3.175566 3.414302 16 1 0 -1.750000 -1.092422 0.947948 17 6 0 -1.750000 3.550017 0.712441 18 6 0 -1.750000 4.791230 1.379322 19 6 0 -1.750000 3.550017 -0.712441 20 6 0 -1.750000 6.013136 0.713220 21 1 0 -1.750000 4.829093 2.461081 22 6 0 -1.750000 4.791230 -1.379322 23 6 0 -1.750000 6.013136 -0.713220 24 1 0 -1.750000 4.829093 -2.461081 25 8 0 -1.750000 0.952589 4.923149 26 8 0 -1.750000 -1.288629 3.624544 27 8 0 -1.750000 -1.288629 -3.624544 28 8 0 -1.750000 0.952589 -4.923149 29 6 0 -1.750000 2.145359 5.705275 30 1 0 -0.861223 2.747434 5.466839 31 1 0 -2.638777 2.747434 5.466839 32 6 0 -1.750000 -2.561527 2.982851 33 1 0 -2.638905 -2.655785 2.342025 34 1 0 -0.861095 -2.655785 2.342025 35 6 0 -1.750000 -2.561527 -2.982851 36 1 0 -0.861095 -2.655785 -2.342025 37 1 0 -2.638905 -2.655785 -2.342025 38 6 0 -1.750000 2.145359 -5.705275 39 1 0 -2.638777 2.747434 -5.466839 40 1 0 -0.861223 2.747434 -5.466839 41 6 0 -1.750000 1.731732 -7.166706 42 1 0 -1.750000 2.619137 -7.808844 43 1 0 -0.862658 1.134218 -7.397478 44 1 0 -2.637342 1.134218 -7.397478 45 6 0 -1.750000 -3.621142 -4.071069 46 1 0 -1.750000 -4.620862 -3.623245 47 1 0 -2.637250 -3.522573 -4.704010 48 1 0 -0.862750 -3.522573 -4.704010 49 6 0 -1.750000 -3.621142 4.071069 50 1 0 -2.637250 -3.522573 4.704010 51 1 0 -1.750000 -4.620862 3.623245 52 1 0 -0.862750 -3.522573 4.704010 53 6 0 -1.750000 1.731732 7.166706 54 1 0 -1.750000 2.619137 7.808844 55 1 0 -2.637342 1.134218 7.397478 56 1 0 -0.862658 1.134218 7.397478 57 6 0 -1.750000 7.230583 -1.457787 58 6 0 -1.750000 8.247911 -2.112890 59 1 0 -1.750000 9.153698 -2.675076 60 6 0 -1.750000 7.230583 1.457787 61 6 0 -1.750000 8.247911 2.112890 62 1 0 -1.750000 9.153698 2.675076 63 6 0 1.750000 -2.438646 -0.730886 64 6 0 1.750000 -1.215254 -1.441629 65 6 0 1.750000 -1.251242 -2.859294 66 6 0 1.750000 -2.436352 -3.567379 67 6 0 1.750000 -3.668614 -2.853008 68 6 0 1.750000 -3.647602 -1.471664 69 6 0 1.750000 -2.438646 0.730886 70 6 0 1.750000 -1.215254 1.441629 71 6 0 1.750000 -1.251242 2.859294 72 6 0 1.750000 -2.436352 3.567379 73 6 0 1.750000 -3.668614 2.853008 74 6 0 1.750000 -3.647602 1.471664 75 1 0 1.750000 -0.324434 -3.414302 76 1 0 1.750000 -4.592422 -0.947948 77 1 0 1.750000 -0.324434 3.414302 78 1 0 1.750000 -4.592422 0.947948 79 6 0 1.750000 0.050017 0.712441 80 6 0 1.750000 1.291230 1.379322 81 6 0 1.750000 0.050017 -0.712441 82 6 0 1.750000 2.513136 0.713220 83 1 0 1.750000 1.329093 2.461081 84 6 0 1.750000 1.291230 -1.379322 85 6 0 1.750000 2.513136 -0.713220 86 1 0 1.750000 1.329093 -2.461081 87 8 0 1.750000 -2.547411 4.923149 88 8 0 1.750000 -4.788629 3.624544 89 8 0 1.750000 -4.788629 -3.624544 90 8 0 1.750000 -2.547411 -4.923149 91 6 0 1.750000 -1.354641 5.705275 92 1 0 2.638777 -0.752566 5.466839 93 1 0 0.861223 -0.752566 5.466839 94 6 0 1.750000 -6.061527 2.982851 95 1 0 0.861095 -6.155785 2.342025 96 1 0 2.638905 -6.155785 2.342025 97 6 0 1.750000 -6.061527 -2.982851 98 1 0 2.638905 -6.155785 -2.342025 99 1 0 0.861095 -6.155785 -2.342025 100 6 0 1.750000 -1.354641 -5.705275 101 1 0 0.861223 -0.752566 -5.466839 102 1 0 2.638777 -0.752566 -5.466839 103 6 0 1.750000 -1.768268 -7.166706 104 1 0 1.750000 -0.880863 -7.808844 105 1 0 2.637342 -2.365782 -7.397478 106 1 0 0.862658 -2.365782 -7.397478 107 6 0 1.750000 -7.121142 -4.071069 108 1 0 1.750000 -8.120862 -3.623245 109 1 0 0.862750 -7.022573 -4.704010 110 1 0 2.637250 -7.022573 -4.704010 111 6 0 1.750000 -7.121142 4.071069 112 1 0 0.862750 -7.022573 4.704010 113 1 0 1.750000 -8.120862 3.623245 114 1 0 2.637250 -7.022573 4.704010 115 6 0 1.750000 -1.768268 7.166706 116 1 0 1.750000 -0.880863 7.808844 117 1 0 0.862658 -2.365782 7.397478 118 1 0 2.637342 -2.365782 7.397478 119 6 0 1.750000 3.730583 -1.457787 120 6 0 1.750000 4.747911 -2.112890 121 1 0 1.750000 5.653698 -2.675076 122 6 0 1.750000 3.730583 1.457787 123 6 0 1.750000 4.747911 2.112890 124 1 0 1.750000 5.653698 2.675076 --------------------------------------------------------------------- Compound 7 dimer 3.5 long axis 4.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 1.311354 -0.730886 2 6 0 -1.750000 2.534746 -1.441629 3 6 0 -1.750000 2.498758 -2.859294 4 6 0 -1.750000 1.313648 -3.567379 5 6 0 -1.750000 0.081386 -2.853008 6 6 0 -1.750000 0.102398 -1.471664 7 6 0 -1.750000 1.311354 0.730886 8 6 0 -1.750000 2.534746 1.441629 9 6 0 -1.750000 2.498758 2.859294 10 6 0 -1.750000 1.313648 3.567379 11 6 0 -1.750000 0.081386 2.853008 12 6 0 -1.750000 0.102398 1.471664 13 1 0 -1.750000 3.425566 -3.414302 14 1 0 -1.750000 -0.842422 -0.947948 15 1 0 -1.750000 3.425566 3.414302 16 1 0 -1.750000 -0.842422 0.947948 17 6 0 -1.750000 3.800017 0.712441 18 6 0 -1.750000 5.041230 1.379322 19 6 0 -1.750000 3.800017 -0.712441 20 6 0 -1.750000 6.263136 0.713220 21 1 0 -1.750000 5.079093 2.461081 22 6 0 -1.750000 5.041230 -1.379322 23 6 0 -1.750000 6.263136 -0.713220 24 1 0 -1.750000 5.079093 -2.461081 25 8 0 -1.750000 1.202589 4.923149 26 8 0 -1.750000 -1.038629 3.624544 27 8 0 -1.750000 -1.038629 -3.624544 28 8 0 -1.750000 1.202589 -4.923149 29 6 0 -1.750000 2.395359 5.705275 30 1 0 -0.861223 2.997434 5.466839 31 1 0 -2.638777 2.997434 5.466839 32 6 0 -1.750000 -2.311527 2.982851 33 1 0 -2.638905 -2.405785 2.342025 34 1 0 -0.861095 -2.405785 2.342025 35 6 0 -1.750000 -2.311527 -2.982851 36 1 0 -0.861095 -2.405785 -2.342025 37 1 0 -2.638905 -2.405785 -2.342025 38 6 0 -1.750000 2.395359 -5.705275 39 1 0 -2.638777 2.997434 -5.466839 40 1 0 -0.861223 2.997434 -5.466839 41 6 0 -1.750000 1.981732 -7.166706 42 1 0 -1.750000 2.869137 -7.808844 43 1 0 -0.862658 1.384218 -7.397478 44 1 0 -2.637342 1.384218 -7.397478 45 6 0 -1.750000 -3.371142 -4.071069 46 1 0 -1.750000 -4.370862 -3.623245 47 1 0 -2.637250 -3.272573 -4.704010 48 1 0 -0.862750 -3.272573 -4.704010 49 6 0 -1.750000 -3.371142 4.071069 50 1 0 -2.637250 -3.272573 4.704010 51 1 0 -1.750000 -4.370862 3.623245 52 1 0 -0.862750 -3.272573 4.704010 53 6 0 -1.750000 1.981732 7.166706 54 1 0 -1.750000 2.869137 7.808844 55 1 0 -2.637342 1.384218 7.397478 56 1 0 -0.862658 1.384218 7.397478 57 6 0 -1.750000 7.480583 -1.457787 58 6 0 -1.750000 8.497911 -2.112890 59 1 0 -1.750000 9.403698 -2.675076 60 6 0 -1.750000 7.480583 1.457787 61 6 0 -1.750000 8.497911 2.112890 62 1 0 -1.750000 9.403698 2.675076 63 6 0 1.750000 -2.688646 -0.730886 64 6 0 1.750000 -1.465254 -1.441629 65 6 0 1.750000 -1.501242 -2.859294 66 6 0 1.750000 -2.686352 -3.567379 67 6 0 1.750000 -3.918614 -2.853008 68 6 0 1.750000 -3.897602 -1.471664 69 6 0 1.750000 -2.688646 0.730886 70 6 0 1.750000 -1.465254 1.441629 71 6 0 1.750000 -1.501242 2.859294 72 6 0 1.750000 -2.686352 3.567379 73 6 0 1.750000 -3.918614 2.853008 74 6 0 1.750000 -3.897602 1.471664 75 1 0 1.750000 -0.574434 -3.414302 76 1 0 1.750000 -4.842422 -0.947948 77 1 0 1.750000 -0.574434 3.414302 78 1 0 1.750000 -4.842422 0.947948 79 6 0 1.750000 -0.199983 0.712441 80 6 0 1.750000 1.041230 1.379322 81 6 0 1.750000 -0.199983 -0.712441 82 6 0 1.750000 2.263136 0.713220 83 1 0 1.750000 1.079093 2.461081 84 6 0 1.750000 1.041230 -1.379322 85 6 0 1.750000 2.263136 -0.713220 86 1 0 1.750000 1.079093 -2.461081 87 8 0 1.750000 -2.797411 4.923149 88 8 0 1.750000 -5.038629 3.624544 89 8 0 1.750000 -5.038629 -3.624544 90 8 0 1.750000 -2.797411 -4.923149 91 6 0 1.750000 -1.604641 5.705275 92 1 0 2.638777 -1.002566 5.466839 93 1 0 0.861223 -1.002566 5.466839 94 6 0 1.750000 -6.311527 2.982851 95 1 0 0.861095 -6.405785 2.342025 96 1 0 2.638905 -6.405785 2.342025 97 6 0 1.750000 -6.311527 -2.982851 98 1 0 2.638905 -6.405785 -2.342025 99 1 0 0.861095 -6.405785 -2.342025 100 6 0 1.750000 -1.604641 -5.705275 101 1 0 0.861223 -1.002566 -5.466839 102 1 0 2.638777 -1.002566 -5.466839 103 6 0 1.750000 -2.018268 -7.166706 104 1 0 1.750000 -1.130863 -7.808844 105 1 0 2.637342 -2.615782 -7.397478 106 1 0 0.862658 -2.615782 -7.397478 107 6 0 1.750000 -7.371142 -4.071069 108 1 0 1.750000 -8.370862 -3.623245 109 1 0 0.862750 -7.272573 -4.704010 110 1 0 2.637250 -7.272573 -4.704010 111 6 0 1.750000 -7.371142 4.071069 112 1 0 0.862750 -7.272573 4.704010 113 1 0 1.750000 -8.370862 3.623245 114 1 0 2.637250 -7.272573 4.704010 115 6 0 1.750000 -2.018268 7.166706 116 1 0 1.750000 -1.130863 7.808844 117 1 0 0.862658 -2.615782 7.397478 118 1 0 2.637342 -2.615782 7.397478 119 6 0 1.750000 3.480583 -1.457787 120 6 0 1.750000 4.497911 -2.112890 121 1 0 1.750000 5.403698 -2.675076 122 6 0 1.750000 3.480583 1.457787 123 6 0 1.750000 4.497911 2.112890 124 1 0 1.750000 5.403698 2.675076 --------------------------------------------------------------------- Compound 7 dimer 3.5 long axis 4.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 1.561354 -0.730886 2 6 0 -1.750000 2.784746 -1.441629 3 6 0 -1.750000 2.748758 -2.859294 4 6 0 -1.750000 1.563648 -3.567379 5 6 0 -1.750000 0.331386 -2.853008 6 6 0 -1.750000 0.352398 -1.471664 7 6 0 -1.750000 1.561354 0.730886 8 6 0 -1.750000 2.784746 1.441629 9 6 0 -1.750000 2.748758 2.859294 10 6 0 -1.750000 1.563648 3.567379 11 6 0 -1.750000 0.331386 2.853008 12 6 0 -1.750000 0.352398 1.471664 13 1 0 -1.750000 3.675566 -3.414302 14 1 0 -1.750000 -0.592422 -0.947948 15 1 0 -1.750000 3.675566 3.414302 16 1 0 -1.750000 -0.592422 0.947948 17 6 0 -1.750000 4.050017 0.712441 18 6 0 -1.750000 5.291230 1.379322 19 6 0 -1.750000 4.050017 -0.712441 20 6 0 -1.750000 6.513136 0.713220 21 1 0 -1.750000 5.329093 2.461081 22 6 0 -1.750000 5.291230 -1.379322 23 6 0 -1.750000 6.513136 -0.713220 24 1 0 -1.750000 5.329093 -2.461081 25 8 0 -1.750000 1.452589 4.923149 26 8 0 -1.750000 -0.788629 3.624544 27 8 0 -1.750000 -0.788629 -3.624544 28 8 0 -1.750000 1.452589 -4.923149 29 6 0 -1.750000 2.645359 5.705275 30 1 0 -0.861223 3.247434 5.466839 31 1 0 -2.638777 3.247434 5.466839 32 6 0 -1.750000 -2.061527 2.982851 33 1 0 -2.638905 -2.155785 2.342025 34 1 0 -0.861095 -2.155785 2.342025 35 6 0 -1.750000 -2.061527 -2.982851 36 1 0 -0.861095 -2.155785 -2.342025 37 1 0 -2.638905 -2.155785 -2.342025 38 6 0 -1.750000 2.645359 -5.705275 39 1 0 -2.638777 3.247434 -5.466839 40 1 0 -0.861223 3.247434 -5.466839 41 6 0 -1.750000 2.231732 -7.166706 42 1 0 -1.750000 3.119137 -7.808844 43 1 0 -0.862658 1.634218 -7.397478 44 1 0 -2.637342 1.634218 -7.397478 45 6 0 -1.750000 -3.121142 -4.071069 46 1 0 -1.750000 -4.120862 -3.623245 47 1 0 -2.637250 -3.022573 -4.704010 48 1 0 -0.862750 -3.022573 -4.704010 49 6 0 -1.750000 -3.121142 4.071069 50 1 0 -2.637250 -3.022573 4.704010 51 1 0 -1.750000 -4.120862 3.623245 52 1 0 -0.862750 -3.022573 4.704010 53 6 0 -1.750000 2.231732 7.166706 54 1 0 -1.750000 3.119137 7.808844 55 1 0 -2.637342 1.634218 7.397478 56 1 0 -0.862658 1.634218 7.397478 57 6 0 -1.750000 7.730583 -1.457787 58 6 0 -1.750000 8.747911 -2.112890 59 1 0 -1.750000 9.653698 -2.675076 60 6 0 -1.750000 7.730583 1.457787 61 6 0 -1.750000 8.747911 2.112890 62 1 0 -1.750000 9.653698 2.675076 63 6 0 1.750000 -2.938646 -0.730886 64 6 0 1.750000 -1.715254 -1.441629 65 6 0 1.750000 -1.751242 -2.859294 66 6 0 1.750000 -2.936352 -3.567379 67 6 0 1.750000 -4.168614 -2.853008 68 6 0 1.750000 -4.147602 -1.471664 69 6 0 1.750000 -2.938646 0.730886 70 6 0 1.750000 -1.715254 1.441629 71 6 0 1.750000 -1.751242 2.859294 72 6 0 1.750000 -2.936352 3.567379 73 6 0 1.750000 -4.168614 2.853008 74 6 0 1.750000 -4.147602 1.471664 75 1 0 1.750000 -0.824434 -3.414302 76 1 0 1.750000 -5.092422 -0.947948 77 1 0 1.750000 -0.824434 3.414302 78 1 0 1.750000 -5.092422 0.947948 79 6 0 1.750000 -0.449983 0.712441 80 6 0 1.750000 0.791230 1.379322 81 6 0 1.750000 -0.449983 -0.712441 82 6 0 1.750000 2.013136 0.713220 83 1 0 1.750000 0.829093 2.461081 84 6 0 1.750000 0.791230 -1.379322 85 6 0 1.750000 2.013136 -0.713220 86 1 0 1.750000 0.829093 -2.461081 87 8 0 1.750000 -3.047411 4.923149 88 8 0 1.750000 -5.288629 3.624544 89 8 0 1.750000 -5.288629 -3.624544 90 8 0 1.750000 -3.047411 -4.923149 91 6 0 1.750000 -1.854641 5.705275 92 1 0 2.638777 -1.252566 5.466839 93 1 0 0.861223 -1.252566 5.466839 94 6 0 1.750000 -6.561527 2.982851 95 1 0 0.861095 -6.655785 2.342025 96 1 0 2.638905 -6.655785 2.342025 97 6 0 1.750000 -6.561527 -2.982851 98 1 0 2.638905 -6.655785 -2.342025 99 1 0 0.861095 -6.655785 -2.342025 100 6 0 1.750000 -1.854641 -5.705275 101 1 0 0.861223 -1.252566 -5.466839 102 1 0 2.638777 -1.252566 -5.466839 103 6 0 1.750000 -2.268268 -7.166706 104 1 0 1.750000 -1.380863 -7.808844 105 1 0 2.637342 -2.865782 -7.397478 106 1 0 0.862658 -2.865782 -7.397478 107 6 0 1.750000 -7.621142 -4.071069 108 1 0 1.750000 -8.620862 -3.623245 109 1 0 0.862750 -7.522573 -4.704010 110 1 0 2.637250 -7.522573 -4.704010 111 6 0 1.750000 -7.621142 4.071069 112 1 0 0.862750 -7.522573 4.704010 113 1 0 1.750000 -8.620862 3.623245 114 1 0 2.637250 -7.522573 4.704010 115 6 0 1.750000 -2.268268 7.166706 116 1 0 1.750000 -1.380863 7.808844 117 1 0 0.862658 -2.865782 7.397478 118 1 0 2.637342 -2.865782 7.397478 119 6 0 1.750000 3.230583 -1.457787 120 6 0 1.750000 4.247911 -2.112890 121 1 0 1.750000 5.153698 -2.675076 122 6 0 1.750000 3.230583 1.457787 123 6 0 1.750000 4.247911 2.112890 124 1 0 1.750000 5.153698 2.675076 --------------------------------------------------------------------- Compound 7 dimer 3.5 long axis 5.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 1.811354 -0.730886 2 6 0 -1.750000 3.034746 -1.441629 3 6 0 -1.750000 2.998758 -2.859294 4 6 0 -1.750000 1.813648 -3.567379 5 6 0 -1.750000 0.581386 -2.853008 6 6 0 -1.750000 0.602398 -1.471664 7 6 0 -1.750000 1.811354 0.730886 8 6 0 -1.750000 3.034746 1.441629 9 6 0 -1.750000 2.998758 2.859294 10 6 0 -1.750000 1.813648 3.567379 11 6 0 -1.750000 0.581386 2.853008 12 6 0 -1.750000 0.602398 1.471664 13 1 0 -1.750000 3.925566 -3.414302 14 1 0 -1.750000 -0.342422 -0.947948 15 1 0 -1.750000 3.925566 3.414302 16 1 0 -1.750000 -0.342422 0.947948 17 6 0 -1.750000 4.300017 0.712441 18 6 0 -1.750000 5.541230 1.379322 19 6 0 -1.750000 4.300017 -0.712441 20 6 0 -1.750000 6.763136 0.713220 21 1 0 -1.750000 5.579093 2.461081 22 6 0 -1.750000 5.541230 -1.379322 23 6 0 -1.750000 6.763136 -0.713220 24 1 0 -1.750000 5.579093 -2.461081 25 8 0 -1.750000 1.702589 4.923149 26 8 0 -1.750000 -0.538629 3.624544 27 8 0 -1.750000 -0.538629 -3.624544 28 8 0 -1.750000 1.702589 -4.923149 29 6 0 -1.750000 2.895359 5.705275 30 1 0 -0.861223 3.497434 5.466839 31 1 0 -2.638777 3.497434 5.466839 32 6 0 -1.750000 -1.811527 2.982851 33 1 0 -2.638905 -1.905785 2.342025 34 1 0 -0.861095 -1.905785 2.342025 35 6 0 -1.750000 -1.811527 -2.982851 36 1 0 -0.861095 -1.905785 -2.342025 37 1 0 -2.638905 -1.905785 -2.342025 38 6 0 -1.750000 2.895359 -5.705275 39 1 0 -2.638777 3.497434 -5.466839 40 1 0 -0.861223 3.497434 -5.466839 41 6 0 -1.750000 2.481732 -7.166706 42 1 0 -1.750000 3.369137 -7.808844 43 1 0 -0.862658 1.884218 -7.397478 44 1 0 -2.637342 1.884218 -7.397478 45 6 0 -1.750000 -2.871142 -4.071069 46 1 0 -1.750000 -3.870862 -3.623245 47 1 0 -2.637250 -2.772573 -4.704010 48 1 0 -0.862750 -2.772573 -4.704010 49 6 0 -1.750000 -2.871142 4.071069 50 1 0 -2.637250 -2.772573 4.704010 51 1 0 -1.750000 -3.870862 3.623245 52 1 0 -0.862750 -2.772573 4.704010 53 6 0 -1.750000 2.481732 7.166706 54 1 0 -1.750000 3.369137 7.808844 55 1 0 -2.637342 1.884218 7.397478 56 1 0 -0.862658 1.884218 7.397478 57 6 0 -1.750000 7.980583 -1.457787 58 6 0 -1.750000 8.997911 -2.112890 59 1 0 -1.750000 9.903698 -2.675076 60 6 0 -1.750000 7.980583 1.457787 61 6 0 -1.750000 8.997911 2.112890 62 1 0 -1.750000 9.903698 2.675076 63 6 0 1.750000 -3.188646 -0.730886 64 6 0 1.750000 -1.965254 -1.441629 65 6 0 1.750000 -2.001242 -2.859294 66 6 0 1.750000 -3.186352 -3.567379 67 6 0 1.750000 -4.418614 -2.853008 68 6 0 1.750000 -4.397602 -1.471664 69 6 0 1.750000 -3.188646 0.730886 70 6 0 1.750000 -1.965254 1.441629 71 6 0 1.750000 -2.001242 2.859294 72 6 0 1.750000 -3.186352 3.567379 73 6 0 1.750000 -4.418614 2.853008 74 6 0 1.750000 -4.397602 1.471664 75 1 0 1.750000 -1.074434 -3.414302 76 1 0 1.750000 -5.342422 -0.947948 77 1 0 1.750000 -1.074434 3.414302 78 1 0 1.750000 -5.342422 0.947948 79 6 0 1.750000 -0.699983 0.712441 80 6 0 1.750000 0.541230 1.379322 81 6 0 1.750000 -0.699983 -0.712441 82 6 0 1.750000 1.763136 0.713220 83 1 0 1.750000 0.579093 2.461081 84 6 0 1.750000 0.541230 -1.379322 85 6 0 1.750000 1.763136 -0.713220 86 1 0 1.750000 0.579093 -2.461081 87 8 0 1.750000 -3.297411 4.923149 88 8 0 1.750000 -5.538629 3.624544 89 8 0 1.750000 -5.538629 -3.624544 90 8 0 1.750000 -3.297411 -4.923149 91 6 0 1.750000 -2.104641 5.705275 92 1 0 2.638777 -1.502566 5.466839 93 1 0 0.861223 -1.502566 5.466839 94 6 0 1.750000 -6.811527 2.982851 95 1 0 0.861095 -6.905785 2.342025 96 1 0 2.638905 -6.905785 2.342025 97 6 0 1.750000 -6.811527 -2.982851 98 1 0 2.638905 -6.905785 -2.342025 99 1 0 0.861095 -6.905785 -2.342025 100 6 0 1.750000 -2.104641 -5.705275 101 1 0 0.861223 -1.502566 -5.466839 102 1 0 2.638777 -1.502566 -5.466839 103 6 0 1.750000 -2.518268 -7.166706 104 1 0 1.750000 -1.630863 -7.808844 105 1 0 2.637342 -3.115782 -7.397478 106 1 0 0.862658 -3.115782 -7.397478 107 6 0 1.750000 -7.871142 -4.071069 108 1 0 1.750000 -8.870862 -3.623245 109 1 0 0.862750 -7.772573 -4.704010 110 1 0 2.637250 -7.772573 -4.704010 111 6 0 1.750000 -7.871142 4.071069 112 1 0 0.862750 -7.772573 4.704010 113 1 0 1.750000 -8.870862 3.623245 114 1 0 2.637250 -7.772573 4.704010 115 6 0 1.750000 -2.518268 7.166706 116 1 0 1.750000 -1.630863 7.808844 117 1 0 0.862658 -3.115782 7.397478 118 1 0 2.637342 -3.115782 7.397478 119 6 0 1.750000 2.980583 -1.457787 120 6 0 1.750000 3.997911 -2.112890 121 1 0 1.750000 4.903698 -2.675076 122 6 0 1.750000 2.980583 1.457787 123 6 0 1.750000 3.997911 2.112890 124 1 0 1.750000 4.903698 2.675076 --------------------------------------------------------------------- Compound 7 dimer 3.5 long axis 5.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 2.061354 -0.730886 2 6 0 -1.750000 3.284746 -1.441629 3 6 0 -1.750000 3.248758 -2.859294 4 6 0 -1.750000 2.063648 -3.567379 5 6 0 -1.750000 0.831386 -2.853008 6 6 0 -1.750000 0.852398 -1.471664 7 6 0 -1.750000 2.061354 0.730886 8 6 0 -1.750000 3.284746 1.441629 9 6 0 -1.750000 3.248758 2.859294 10 6 0 -1.750000 2.063648 3.567379 11 6 0 -1.750000 0.831386 2.853008 12 6 0 -1.750000 0.852398 1.471664 13 1 0 -1.750000 4.175566 -3.414302 14 1 0 -1.750000 -0.092422 -0.947948 15 1 0 -1.750000 4.175566 3.414302 16 1 0 -1.750000 -0.092422 0.947948 17 6 0 -1.750000 4.550017 0.712441 18 6 0 -1.750000 5.791230 1.379322 19 6 0 -1.750000 4.550017 -0.712441 20 6 0 -1.750000 7.013136 0.713220 21 1 0 -1.750000 5.829093 2.461081 22 6 0 -1.750000 5.791230 -1.379322 23 6 0 -1.750000 7.013136 -0.713220 24 1 0 -1.750000 5.829093 -2.461081 25 8 0 -1.750000 1.952589 4.923149 26 8 0 -1.750000 -0.288629 3.624544 27 8 0 -1.750000 -0.288629 -3.624544 28 8 0 -1.750000 1.952589 -4.923149 29 6 0 -1.750000 3.145359 5.705275 30 1 0 -0.861223 3.747434 5.466839 31 1 0 -2.638777 3.747434 5.466839 32 6 0 -1.750000 -1.561527 2.982851 33 1 0 -2.638905 -1.655785 2.342025 34 1 0 -0.861095 -1.655785 2.342025 35 6 0 -1.750000 -1.561527 -2.982851 36 1 0 -0.861095 -1.655785 -2.342025 37 1 0 -2.638905 -1.655785 -2.342025 38 6 0 -1.750000 3.145359 -5.705275 39 1 0 -2.638777 3.747434 -5.466839 40 1 0 -0.861223 3.747434 -5.466839 41 6 0 -1.750000 2.731732 -7.166706 42 1 0 -1.750000 3.619137 -7.808844 43 1 0 -0.862658 2.134218 -7.397478 44 1 0 -2.637342 2.134218 -7.397478 45 6 0 -1.750000 -2.621142 -4.071069 46 1 0 -1.750000 -3.620862 -3.623245 47 1 0 -2.637250 -2.522573 -4.704010 48 1 0 -0.862750 -2.522573 -4.704010 49 6 0 -1.750000 -2.621142 4.071069 50 1 0 -2.637250 -2.522573 4.704010 51 1 0 -1.750000 -3.620862 3.623245 52 1 0 -0.862750 -2.522573 4.704010 53 6 0 -1.750000 2.731732 7.166706 54 1 0 -1.750000 3.619137 7.808844 55 1 0 -2.637342 2.134218 7.397478 56 1 0 -0.862658 2.134218 7.397478 57 6 0 -1.750000 8.230583 -1.457787 58 6 0 -1.750000 9.247911 -2.112890 59 1 0 -1.750000 10.153698 -2.675076 60 6 0 -1.750000 8.230583 1.457787 61 6 0 -1.750000 9.247911 2.112890 62 1 0 -1.750000 10.153698 2.675076 63 6 0 1.750000 -3.438646 -0.730886 64 6 0 1.750000 -2.215254 -1.441629 65 6 0 1.750000 -2.251242 -2.859294 66 6 0 1.750000 -3.436352 -3.567379 67 6 0 1.750000 -4.668614 -2.853008 68 6 0 1.750000 -4.647602 -1.471664 69 6 0 1.750000 -3.438646 0.730886 70 6 0 1.750000 -2.215254 1.441629 71 6 0 1.750000 -2.251242 2.859294 72 6 0 1.750000 -3.436352 3.567379 73 6 0 1.750000 -4.668614 2.853008 74 6 0 1.750000 -4.647602 1.471664 75 1 0 1.750000 -1.324434 -3.414302 76 1 0 1.750000 -5.592422 -0.947948 77 1 0 1.750000 -1.324434 3.414302 78 1 0 1.750000 -5.592422 0.947948 79 6 0 1.750000 -0.949983 0.712441 80 6 0 1.750000 0.291230 1.379322 81 6 0 1.750000 -0.949983 -0.712441 82 6 0 1.750000 1.513136 0.713220 83 1 0 1.750000 0.329093 2.461081 84 6 0 1.750000 0.291230 -1.379322 85 6 0 1.750000 1.513136 -0.713220 86 1 0 1.750000 0.329093 -2.461081 87 8 0 1.750000 -3.547411 4.923149 88 8 0 1.750000 -5.788629 3.624544 89 8 0 1.750000 -5.788629 -3.624544 90 8 0 1.750000 -3.547411 -4.923149 91 6 0 1.750000 -2.354641 5.705275 92 1 0 2.638777 -1.752566 5.466839 93 1 0 0.861223 -1.752566 5.466839 94 6 0 1.750000 -7.061527 2.982851 95 1 0 0.861095 -7.155785 2.342025 96 1 0 2.638905 -7.155785 2.342025 97 6 0 1.750000 -7.061527 -2.982851 98 1 0 2.638905 -7.155785 -2.342025 99 1 0 0.861095 -7.155785 -2.342025 100 6 0 1.750000 -2.354641 -5.705275 101 1 0 0.861223 -1.752566 -5.466839 102 1 0 2.638777 -1.752566 -5.466839 103 6 0 1.750000 -2.768268 -7.166706 104 1 0 1.750000 -1.880863 -7.808844 105 1 0 2.637342 -3.365782 -7.397478 106 1 0 0.862658 -3.365782 -7.397478 107 6 0 1.750000 -8.121142 -4.071069 108 1 0 1.750000 -9.120862 -3.623245 109 1 0 0.862750 -8.022573 -4.704010 110 1 0 2.637250 -8.022573 -4.704010 111 6 0 1.750000 -8.121142 4.071069 112 1 0 0.862750 -8.022573 4.704010 113 1 0 1.750000 -9.120862 3.623245 114 1 0 2.637250 -8.022573 4.704010 115 6 0 1.750000 -2.768268 7.166706 116 1 0 1.750000 -1.880863 7.808844 117 1 0 0.862658 -3.365782 7.397478 118 1 0 2.637342 -3.365782 7.397478 119 6 0 1.750000 2.730583 -1.457787 120 6 0 1.750000 3.747911 -2.112890 121 1 0 1.750000 4.653698 -2.675076 122 6 0 1.750000 2.730583 1.457787 123 6 0 1.750000 3.747911 2.112890 124 1 0 1.750000 4.653698 2.675076 --------------------------------------------------------------------- Compound 7 dimer 3.5 long axis 6.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750000 2.311354 -0.730886 2 6 0 -1.750000 3.534746 -1.441629 3 6 0 -1.750000 3.498758 -2.859294 4 6 0 -1.750000 2.313648 -3.567379 5 6 0 -1.750000 1.081386 -2.853008 6 6 0 -1.750000 1.102398 -1.471664 7 6 0 -1.750000 2.311354 0.730886 8 6 0 -1.750000 3.534746 1.441629 9 6 0 -1.750000 3.498758 2.859294 10 6 0 -1.750000 2.313648 3.567379 11 6 0 -1.750000 1.081386 2.853008 12 6 0 -1.750000 1.102398 1.471664 13 1 0 -1.750000 4.425566 -3.414302 14 1 0 -1.750000 0.157578 -0.947948 15 1 0 -1.750000 4.425566 3.414302 16 1 0 -1.750000 0.157578 0.947948 17 6 0 -1.750000 4.800017 0.712441 18 6 0 -1.750000 6.041230 1.379322 19 6 0 -1.750000 4.800017 -0.712441 20 6 0 -1.750000 7.263136 0.713220 21 1 0 -1.750000 6.079093 2.461081 22 6 0 -1.750000 6.041230 -1.379322 23 6 0 -1.750000 7.263136 -0.713220 24 1 0 -1.750000 6.079093 -2.461081 25 8 0 -1.750000 2.202589 4.923149 26 8 0 -1.750000 -0.038629 3.624544 27 8 0 -1.750000 -0.038629 -3.624544 28 8 0 -1.750000 2.202589 -4.923149 29 6 0 -1.750000 3.395359 5.705275 30 1 0 -0.861223 3.997434 5.466839 31 1 0 -2.638777 3.997434 5.466839 32 6 0 -1.750000 -1.311527 2.982851 33 1 0 -2.638905 -1.405785 2.342025 34 1 0 -0.861095 -1.405785 2.342025 35 6 0 -1.750000 -1.311527 -2.982851 36 1 0 -0.861095 -1.405785 -2.342025 37 1 0 -2.638905 -1.405785 -2.342025 38 6 0 -1.750000 3.395359 -5.705275 39 1 0 -2.638777 3.997434 -5.466839 40 1 0 -0.861223 3.997434 -5.466839 41 6 0 -1.750000 2.981732 -7.166706 42 1 0 -1.750000 3.869137 -7.808844 43 1 0 -0.862658 2.384218 -7.397478 44 1 0 -2.637342 2.384218 -7.397478 45 6 0 -1.750000 -2.371142 -4.071069 46 1 0 -1.750000 -3.370862 -3.623245 47 1 0 -2.637250 -2.272573 -4.704010 48 1 0 -0.862750 -2.272573 -4.704010 49 6 0 -1.750000 -2.371142 4.071069 50 1 0 -2.637250 -2.272573 4.704010 51 1 0 -1.750000 -3.370862 3.623245 52 1 0 -0.862750 -2.272573 4.704010 53 6 0 -1.750000 2.981732 7.166706 54 1 0 -1.750000 3.869137 7.808844 55 1 0 -2.637342 2.384218 7.397478 56 1 0 -0.862658 2.384218 7.397478 57 6 0 -1.750000 8.480583 -1.457787 58 6 0 -1.750000 9.497911 -2.112890 59 1 0 -1.750000 10.403698 -2.675076 60 6 0 -1.750000 8.480583 1.457787 61 6 0 -1.750000 9.497911 2.112890 62 1 0 -1.750000 10.403698 2.675076 63 6 0 1.750000 -3.688646 -0.730886 64 6 0 1.750000 -2.465254 -1.441629 65 6 0 1.750000 -2.501242 -2.859294 66 6 0 1.750000 -3.686352 -3.567379 67 6 0 1.750000 -4.918614 -2.853008 68 6 0 1.750000 -4.897602 -1.471664 69 6 0 1.750000 -3.688646 0.730886 70 6 0 1.750000 -2.465254 1.441629 71 6 0 1.750000 -2.501242 2.859294 72 6 0 1.750000 -3.686352 3.567379 73 6 0 1.750000 -4.918614 2.853008 74 6 0 1.750000 -4.897602 1.471664 75 1 0 1.750000 -1.574434 -3.414302 76 1 0 1.750000 -5.842422 -0.947948 77 1 0 1.750000 -1.574434 3.414302 78 1 0 1.750000 -5.842422 0.947948 79 6 0 1.750000 -1.199983 0.712441 80 6 0 1.750000 0.041230 1.379322 81 6 0 1.750000 -1.199983 -0.712441 82 6 0 1.750000 1.263136 0.713220 83 1 0 1.750000 0.079093 2.461081 84 6 0 1.750000 0.041230 -1.379322 85 6 0 1.750000 1.263136 -0.713220 86 1 0 1.750000 0.079093 -2.461081 87 8 0 1.750000 -3.797411 4.923149 88 8 0 1.750000 -6.038629 3.624544 89 8 0 1.750000 -6.038629 -3.624544 90 8 0 1.750000 -3.797411 -4.923149 91 6 0 1.750000 -2.604641 5.705275 92 1 0 2.638777 -2.002566 5.466839 93 1 0 0.861223 -2.002566 5.466839 94 6 0 1.750000 -7.311527 2.982851 95 1 0 0.861095 -7.405785 2.342025 96 1 0 2.638905 -7.405785 2.342025 97 6 0 1.750000 -7.311527 -2.982851 98 1 0 2.638905 -7.405785 -2.342025 99 1 0 0.861095 -7.405785 -2.342025 100 6 0 1.750000 -2.604641 -5.705275 101 1 0 0.861223 -2.002566 -5.466839 102 1 0 2.638777 -2.002566 -5.466839 103 6 0 1.750000 -3.018268 -7.166706 104 1 0 1.750000 -2.130863 -7.808844 105 1 0 2.637342 -3.615782 -7.397478 106 1 0 0.862658 -3.615782 -7.397478 107 6 0 1.750000 -8.371142 -4.071069 108 1 0 1.750000 -9.370862 -3.623245 109 1 0 0.862750 -8.272573 -4.704010 110 1 0 2.637250 -8.272573 -4.704010 111 6 0 1.750000 -8.371142 4.071069 112 1 0 0.862750 -8.272573 4.704010 113 1 0 1.750000 -9.370862 3.623245 114 1 0 2.637250 -8.272573 4.704010 115 6 0 1.750000 -3.018268 7.166706 116 1 0 1.750000 -2.130863 7.808844 117 1 0 0.862658 -3.615782 7.397478 118 1 0 2.637342 -3.615782 7.397478 119 6 0 1.750000 2.480583 -1.457787 120 6 0 1.750000 3.497911 -2.112890 121 1 0 1.750000 4.403698 -2.675076 122 6 0 1.750000 2.480583 1.457787 123 6 0 1.750000 3.497911 2.112890 124 1 0 1.750000 4.403698 2.675076 --------------------------------------------------------------------- Compound 8 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.273492 5.121160 0.000001 2 6 0 -2.224185 4.182453 0.000000 3 6 0 -0.877878 4.653389 0.000000 4 6 0 -0.641839 6.041282 0.000001 5 6 0 -1.695072 6.949190 0.000002 6 6 0 -3.015280 6.487561 0.000002 7 1 0 -4.295485 4.755181 0.000001 8 1 0 0.385692 6.391251 0.000001 9 1 0 -1.488100 8.015602 0.000003 10 1 0 -3.841646 7.192728 0.000003 11 6 0 0.221194 3.751253 -0.000001 12 6 0 -2.520101 2.791677 -0.000001 13 6 0 -2.800001 1.607875 -0.000002 14 6 0 1.183180 3.007099 -0.000001 15 6 0 2.274137 2.089266 -0.000001 16 6 0 3.600419 2.545095 0.000000 17 6 0 2.017123 0.705999 -0.000002 18 6 0 4.662504 1.630889 0.000000 19 1 0 3.822514 3.606369 0.000000 20 6 0 3.076583 -0.209573 -0.000001 21 1 0 0.995784 0.348473 -0.000002 22 6 0 4.409178 0.256679 -0.000001 23 1 0 5.214721 -0.466357 0.000000 24 6 0 -3.076535 0.209526 -0.000001 25 6 0 -4.409149 -0.256677 0.000000 26 6 0 -2.017109 -0.706112 -0.000002 27 6 0 -4.662545 -1.630870 0.000000 28 1 0 -5.214657 0.466397 0.000000 29 6 0 -2.274204 -2.089382 -0.000002 30 1 0 -0.995750 -0.348646 -0.000003 31 6 0 -3.600510 -2.545127 -0.000001 32 1 0 -3.822661 -3.606390 0.000000 33 6 0 2.800016 -1.607882 -0.000002 34 6 0 2.519862 -2.791619 -0.000003 35 6 0 -1.183353 -3.007366 -0.000002 36 6 0 -0.221333 -3.751478 -0.000003 37 6 0 2.224137 -4.182411 -0.000001 38 6 0 0.877883 -4.653482 -0.000001 39 6 0 3.273562 -5.120997 0.000001 40 6 0 0.642014 -6.041412 0.000001 41 6 0 3.015510 -6.487425 0.000003 42 1 0 4.295512 -4.754896 0.000001 43 6 0 1.695350 -6.949198 0.000003 44 1 0 -0.385476 -6.391498 0.000001 45 1 0 3.841950 -7.192506 0.000004 46 1 0 1.488499 -8.015634 0.000004 47 8 0 5.908086 2.185269 0.000001 48 8 0 -5.908152 -2.185188 0.000001 49 6 0 7.047873 1.324882 0.000001 50 1 0 7.026357 0.678272 0.888822 51 1 0 7.026358 0.678272 -0.888820 52 6 0 8.284331 2.206714 0.000002 53 1 0 9.187687 1.587361 0.000002 54 1 0 8.301193 2.846819 -0.887551 55 1 0 8.301192 2.846818 0.887556 56 6 0 -7.047896 -1.324743 0.000001 57 1 0 -7.026346 -0.678134 0.888823 58 1 0 -7.026347 -0.678134 -0.888820 59 6 0 -8.284399 -2.206511 0.000002 60 1 0 -8.301293 -2.846615 0.887556 61 1 0 -9.187724 -1.587113 0.000003 62 1 0 -8.301294 -2.846615 -0.887552 --------------------------------------------------------------------- Compound 8 dimer 3.5 long axis 0.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.273492 5.121162 -1.749998 2 6 0 -2.224185 4.182455 -1.749999 3 6 0 -0.877878 4.653391 -1.749999 4 6 0 -0.641839 6.041284 -1.749998 5 6 0 -1.695072 6.949192 -1.749996 6 6 0 -3.015280 6.487563 -1.749997 7 1 0 -4.295485 4.755183 -1.749998 8 1 0 0.385692 6.391253 -1.749997 9 1 0 -1.488100 8.015604 -1.749995 10 1 0 -3.841646 7.192730 -1.749996 11 6 0 0.221194 3.751255 -1.750000 12 6 0 -2.520101 2.791679 -1.750001 13 6 0 -2.800001 1.607877 -1.750002 14 6 0 1.183180 3.007101 -1.750000 15 6 0 2.274137 2.089268 -1.750000 16 6 0 3.600419 2.545097 -1.750000 17 6 0 2.017123 0.706001 -1.750000 18 6 0 4.662504 1.630891 -1.750000 19 1 0 3.822514 3.606371 -1.749999 20 6 0 3.076583 -0.209571 -1.750000 21 1 0 0.995784 0.348475 -1.750001 22 6 0 4.409178 0.256681 -1.750000 23 1 0 5.214721 -0.466355 -1.750000 24 6 0 -3.076535 0.209528 -1.750001 25 6 0 -4.409149 -0.256675 -1.750001 26 6 0 -2.017109 -0.706110 -1.750002 27 6 0 -4.662545 -1.630868 -1.750000 28 1 0 -5.214657 0.466399 -1.750001 29 6 0 -2.274204 -2.089380 -1.750002 30 1 0 -0.995750 -0.348644 -1.750004 31 6 0 -3.600510 -2.545125 -1.750000 32 1 0 -3.822661 -3.606388 -1.750000 33 6 0 2.800016 -1.607880 -1.750001 34 6 0 2.519862 -2.791617 -1.750001 35 6 0 -1.183353 -3.007364 -1.750003 36 6 0 -0.221333 -3.751476 -1.750005 37 6 0 2.224137 -4.182409 -1.749999 38 6 0 0.877883 -4.653480 -1.750004 39 6 0 3.273562 -5.120995 -1.750000 40 6 0 0.642014 -6.041410 -1.750001 41 6 0 3.015510 -6.487423 -1.749997 42 1 0 4.295512 -4.754894 -1.750003 43 6 0 1.695350 -6.949196 -1.750001 44 1 0 -0.385476 -6.391496 -1.750000 45 1 0 3.841950 -7.192504 -1.749999 46 1 0 1.488499 -8.015632 -1.749999 47 8 0 5.908086 2.185271 -1.749999 48 8 0 -5.908152 -2.185186 -1.749999 49 6 0 7.047873 1.324884 -1.749999 50 1 0 7.026357 0.678274 -0.861178 51 1 0 7.026357 0.678273 -2.638820 52 6 0 8.284331 2.206716 -1.749999 53 1 0 9.187687 1.587363 -1.749999 54 1 0 8.301193 2.846820 -2.637552 55 1 0 8.301192 2.846820 -0.862445 56 6 0 -7.047896 -1.324741 -1.749999 57 1 0 -7.026346 -0.678132 -0.861177 58 1 0 -7.026347 -0.678132 -2.638820 59 6 0 -8.284399 -2.206509 -1.749998 60 1 0 -8.301293 -2.846613 -0.862445 61 1 0 -9.187724 -1.587111 -1.749998 62 1 0 -8.301294 -2.846613 -2.637553 63 6 0 -3.273492 5.121158 1.750002 64 6 0 -2.224185 4.182451 1.750001 65 6 0 -0.877878 4.653387 1.750001 66 6 0 -0.641839 6.041280 1.750002 67 6 0 -1.695072 6.949188 1.750004 68 6 0 -3.015280 6.487559 1.750003 69 1 0 -4.295485 4.755179 1.750002 70 1 0 0.385692 6.391249 1.750003 71 1 0 -1.488100 8.015600 1.750005 72 1 0 -3.841646 7.192726 1.750004 73 6 0 0.221194 3.751251 1.750000 74 6 0 -2.520101 2.791675 1.749999 75 6 0 -2.800001 1.607873 1.749998 76 6 0 1.183180 3.007097 1.750000 77 6 0 2.274137 2.089264 1.750000 78 6 0 3.600419 2.545093 1.750000 79 6 0 2.017123 0.705997 1.750000 80 6 0 4.662504 1.630887 1.750000 81 1 0 3.822514 3.606367 1.750001 82 6 0 3.076583 -0.209575 1.750000 83 1 0 0.995784 0.348471 1.749999 84 6 0 4.409178 0.256677 1.750000 85 1 0 5.214721 -0.466359 1.750000 86 6 0 -3.076535 0.209524 1.749999 87 6 0 -4.409149 -0.256679 1.749999 88 6 0 -2.017109 -0.706114 1.749998 89 6 0 -4.662545 -1.630872 1.750000 90 1 0 -5.214657 0.466395 1.749999 91 6 0 -2.274204 -2.089384 1.749998 92 1 0 -0.995750 -0.348648 1.749996 93 6 0 -3.600510 -2.545129 1.750000 94 1 0 -3.822661 -3.606392 1.750000 95 6 0 2.800016 -1.607884 1.749999 96 6 0 2.519862 -2.791621 1.749999 97 6 0 -1.183353 -3.007368 1.749997 98 6 0 -0.221333 -3.751480 1.749995 99 6 0 2.224137 -4.182413 1.750001 100 6 0 0.877883 -4.653484 1.749996 101 6 0 3.273562 -5.120999 1.750000 102 6 0 0.642014 -6.041414 1.749999 103 6 0 3.015510 -6.487427 1.750003 104 1 0 4.295512 -4.754898 1.749997 105 6 0 1.695350 -6.949200 1.749999 106 1 0 -0.385476 -6.391500 1.750000 107 1 0 3.841950 -7.192508 1.750001 108 1 0 1.488499 -8.015636 1.750001 109 8 0 5.908086 2.185267 1.750001 110 8 0 -5.908152 -2.185190 1.750001 111 6 0 7.047873 1.324880 1.750001 112 1 0 7.026357 0.678271 2.638822 113 1 0 7.026358 0.678270 0.861180 114 6 0 8.284331 2.206712 1.750001 115 1 0 9.187687 1.587359 1.750001 116 1 0 8.301193 2.846817 0.862448 117 1 0 8.301192 2.846816 2.637555 118 6 0 -7.047896 -1.324745 1.750001 119 1 0 -7.026346 -0.678136 2.638823 120 1 0 -7.026347 -0.678135 0.861180 121 6 0 -8.284399 -2.206513 1.750002 122 1 0 -8.301293 -2.846617 2.637555 123 1 0 -9.187724 -1.587115 1.750002 124 1 0 -8.301294 -2.846617 0.862447 --------------------------------------------------------------------- Compound 8 dimer 3.5 long axis 0.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.213162 4.783732 1.974974 2 6 0 2.155829 3.855327 1.926740 3 6 0 0.813736 4.338125 1.930646 4 6 0 0.589742 5.727042 1.982592 5 6 0 1.650734 6.624638 2.029659 6 6 0 2.966812 6.151376 2.025836 7 1 0 4.231883 4.408755 1.971676 8 1 0 -0.434654 6.086072 1.985201 9 1 0 1.453020 7.692069 2.069295 10 1 0 3.799203 6.848458 2.062483 11 6 0 -0.293040 3.446714 1.883308 12 6 0 2.439668 2.462985 1.875329 13 6 0 2.709286 1.277595 1.831873 14 6 0 -1.261376 2.711910 1.843660 15 6 0 -2.360174 1.804741 1.795793 16 6 0 -3.682375 2.272263 1.799323 17 6 0 -2.115168 0.420256 1.744255 18 6 0 -4.752272 1.368455 1.751912 19 1 0 -3.895255 3.334698 1.838594 20 6 0 -3.182452 -0.484941 1.696819 21 1 0 -1.097028 0.053731 1.741282 22 6 0 -4.510875 -0.006947 1.700689 23 1 0 -5.322600 -0.722073 1.663565 24 6 0 2.973680 -0.122137 1.779953 25 6 0 4.302123 -0.600082 1.776084 26 6 0 1.906429 -1.027400 1.732516 27 6 0 4.543590 -1.975468 1.724862 28 1 0 5.113813 0.115082 1.813209 29 6 0 2.151517 -2.411889 1.680977 30 1 0 0.888269 -0.660935 1.735488 31 6 0 3.473742 -2.879327 1.677449 32 1 0 3.686678 -3.941752 1.638178 33 6 0 -2.918025 -1.884634 1.644902 34 6 0 -2.648152 -3.069961 1.601450 35 6 0 1.052823 -3.319210 1.633107 36 6 0 0.084454 -4.053972 1.593462 37 6 0 -2.364504 -4.462317 1.550033 38 6 0 -1.022465 -4.945250 1.546126 39 6 0 -3.421954 -5.390600 1.501803 40 6 0 -0.798642 -6.334202 1.494173 41 6 0 -3.175764 -6.758269 1.450934 42 1 0 -4.440631 -5.015502 1.505110 43 6 0 -1.859736 -7.231674 1.447108 44 1 0 0.225713 -6.693349 1.491557 45 1 0 -4.008228 -7.455264 1.414290 46 1 0 -1.662143 -8.299129 1.407466 47 8 0 -5.992928 1.933714 1.760186 48 8 0 5.784271 -2.540665 1.716590 49 6 0 -7.140053 1.084388 1.714046 50 1 0 -7.114200 0.472924 0.800802 51 1 0 -7.134082 0.403286 2.576968 52 6 0 -8.368749 1.976751 1.735279 53 1 0 -9.277380 1.366114 1.701167 54 1 0 -8.389991 2.581722 2.647051 55 1 0 -8.370138 2.651260 0.873417 56 6 0 6.931354 -1.691281 1.762731 57 1 0 6.925348 -1.010180 0.899807 58 1 0 6.905467 -1.079817 2.675974 59 6 0 8.160096 -2.583580 1.741500 60 1 0 8.181370 -3.188551 0.829728 61 1 0 9.068695 -1.972898 1.775613 62 1 0 8.161518 -3.258089 2.603362 63 6 0 3.421885 5.390764 -1.501799 64 6 0 2.364552 4.462359 -1.550033 65 6 0 1.022459 4.945157 -1.546127 66 6 0 0.798466 6.334074 -1.494181 67 6 0 1.859458 7.231669 -1.447114 68 6 0 3.175535 6.758408 -1.450937 69 1 0 4.440606 5.015787 -1.505097 70 1 0 -0.225931 6.693104 -1.491571 71 1 0 1.661744 8.299101 -1.407478 72 1 0 4.007927 7.455489 -1.414290 73 6 0 -0.084317 4.053746 -1.593464 74 6 0 2.648392 3.070017 -1.601443 75 6 0 2.918010 1.884627 -1.644899 76 6 0 -1.052652 3.318942 -1.633113 77 6 0 -2.151451 2.411773 -1.680979 78 6 0 -3.473651 2.879294 -1.677450 79 6 0 -1.906444 1.027287 -1.732517 80 6 0 -4.543549 1.975486 -1.724861 81 1 0 -3.686532 3.941729 -1.638178 82 6 0 -2.973729 0.122091 -1.779954 83 1 0 -0.888304 0.660763 -1.735491 84 6 0 -4.302152 0.600084 -1.776083 85 1 0 -5.113877 -0.115041 -1.813207 86 6 0 3.182404 0.484894 -1.696819 87 6 0 4.510846 0.006950 -1.700689 88 6 0 2.115153 -0.420369 -1.744257 89 6 0 4.752314 -1.368436 -1.751911 90 1 0 5.322537 0.722113 -1.663564 91 6 0 2.360240 -1.804858 -1.795795 92 1 0 1.096992 -0.053904 -1.741285 93 6 0 3.682466 -2.272295 -1.799323 94 1 0 3.895402 -3.334720 -1.838594 95 6 0 -2.709301 -1.277602 -1.831871 96 6 0 -2.439429 -2.462929 -1.875323 97 6 0 1.261547 -2.712179 -1.843666 98 6 0 0.293177 -3.446940 -1.883311 99 6 0 -2.155781 -3.855285 -1.926740 100 6 0 -0.813742 -4.338218 -1.930646 101 6 0 -3.213231 -4.783569 -1.974970 102 6 0 -0.589919 -5.727170 -1.982600 103 6 0 -2.967040 -6.151238 -2.025839 104 1 0 -4.231907 -4.408470 -1.971663 105 6 0 -1.651012 -6.624643 -2.029665 106 1 0 0.434436 -6.086317 -1.985216 107 1 0 -3.799505 -6.848233 -2.062482 108 1 0 -1.453419 -7.692097 -2.069307 109 8 0 -5.784204 2.540745 -1.716587 110 8 0 5.992995 -1.933633 -1.760183 111 6 0 -6.931330 1.691419 -1.762727 112 1 0 -6.905476 1.079956 -2.675970 113 1 0 -6.925359 1.010318 -0.899804 114 6 0 -8.160026 2.583782 -1.741494 115 1 0 -9.068656 1.973146 -1.775606 116 1 0 -8.181268 3.188753 -0.829722 117 1 0 -8.161414 3.258291 -2.603355 118 6 0 7.140078 -1.084249 -1.714042 119 1 0 7.134072 -0.403149 -2.576966 120 1 0 7.114191 -0.472786 -0.800799 121 6 0 8.368819 -1.976548 -1.735273 122 1 0 8.390094 -2.581519 -2.647045 123 1 0 9.277419 -1.365866 -1.701159 124 1 0 8.370241 -2.651057 -0.873410 --------------------------------------------------------------------- Compound 8 dimer 3.5 long axis 1.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.234693 4.379621 -2.166607 2 6 0 -2.151713 3.484912 -2.072446 3 6 0 -0.824121 4.006224 -2.080039 4 6 0 -0.639607 5.398215 -2.181417 5 6 0 -1.725371 6.262084 -2.273300 6 6 0 -3.027233 5.751056 -2.265868 7 1 0 -4.242165 3.975433 -2.160193 8 1 0 0.373990 5.786665 -2.186487 9 1 0 -1.558014 7.332636 -2.350653 10 1 0 -3.878858 6.421697 -2.337410 11 6 0 0.307224 3.149878 -1.987628 12 6 0 -2.395939 2.087733 -1.972115 13 6 0 -2.631815 0.897396 -1.887309 14 6 0 1.295777 2.445639 -1.910226 15 6 0 2.419595 1.573339 -1.816782 16 6 0 3.727740 2.078824 -1.823641 17 6 0 2.213955 0.185146 -1.716202 18 6 0 4.822580 1.209021 -1.731086 19 1 0 3.910395 3.144841 -1.900281 20 6 0 3.306223 -0.686119 -1.623598 21 1 0 1.206824 -0.210595 -1.710422 22 6 0 4.620290 -0.170005 -1.631122 23 1 0 5.451772 -0.859255 -1.558651 24 6 0 -2.856398 -0.506580 -1.785985 25 6 0 -4.170485 -1.022645 -1.778464 26 6 0 -1.764161 -1.377912 -1.693378 27 6 0 -4.372846 -2.401657 -1.678502 28 1 0 -5.001934 -0.333356 -1.850938 29 6 0 -1.969882 -2.766111 -1.592799 30 1 0 -0.757008 -0.982230 -1.699155 31 6 0 -3.278054 -3.271512 -1.585945 32 1 0 -3.460765 -4.337521 -1.509306 33 6 0 3.081606 -2.090056 -1.522279 34 6 0 2.845474 -3.280337 -1.437483 35 6 0 -0.846164 -3.638565 -1.499347 36 6 0 0.142422 -4.342762 -1.421950 37 6 0 2.601439 -4.677526 -1.337142 38 6 0 1.273905 -5.198970 -1.329543 39 6 0 3.684533 -5.572109 -1.242989 40 6 0 1.089562 -6.590991 -1.228155 41 6 0 3.477233 -6.943564 -1.143718 42 1 0 4.691958 -5.167801 -1.249417 43 6 0 2.175425 -7.454735 -1.136277 44 1 0 0.076011 -6.979556 -1.223074 45 1 0 4.328929 -7.614117 -1.072182 46 1 0 2.008189 -8.525305 -1.058916 47 8 0 6.046460 1.809577 -1.747207 48 8 0 -5.596754 -3.002152 -1.662386 49 6 0 7.216938 0.996405 -1.657133 50 1 0 7.197957 0.418670 -0.722021 51 1 0 7.240725 0.283945 -2.494035 52 6 0 8.419601 1.922872 -1.698544 53 1 0 9.344969 1.340713 -1.631949 54 1 0 8.434142 2.494041 -2.631991 55 1 0 8.391435 2.628574 -0.862505 56 6 0 -6.767190 -2.188920 -1.752464 57 1 0 -6.790943 -1.476460 -0.915559 58 1 0 -6.748176 -1.611185 -2.687574 59 6 0 -7.969901 -3.115326 -1.711057 60 1 0 -7.984474 -3.686495 -0.777610 61 1 0 -8.895239 -2.533120 -1.777654 62 1 0 -7.941768 -3.821028 -2.547097 63 6 0 -3.684469 5.572275 1.242979 64 6 0 -2.601489 4.677566 1.337140 65 6 0 -1.273897 5.198877 1.329547 66 6 0 -1.089383 6.590868 1.228170 67 6 0 -2.175147 7.454738 1.136286 68 6 0 -3.477009 6.943709 1.143719 69 1 0 -4.691941 5.168086 1.249394 70 1 0 -0.075786 6.979319 1.223100 71 1 0 -2.007790 8.525289 1.058933 72 1 0 -4.328633 7.614350 1.072177 73 6 0 -0.142552 4.342532 1.421959 74 6 0 -2.845715 3.280386 1.437471 75 6 0 -3.081590 2.090049 1.522277 76 6 0 0.846001 3.638292 1.499361 77 6 0 1.969819 2.765993 1.592805 78 6 0 3.277964 3.271477 1.585946 79 6 0 1.764180 1.377800 1.693384 80 6 0 4.372804 2.401675 1.678500 81 1 0 3.460619 4.337494 1.509306 82 6 0 2.856448 0.506535 1.785988 83 1 0 0.757048 0.982059 1.699165 84 6 0 4.170514 1.022649 1.778464 85 1 0 5.001996 0.333398 1.850935 86 6 0 -3.306174 0.686074 1.623601 87 6 0 -4.620261 0.170008 1.631122 88 6 0 -2.213937 -0.185259 1.716208 89 6 0 -4.822621 -1.209004 1.731084 90 1 0 -5.451709 0.859298 1.558649 91 6 0 -2.419658 -1.573458 1.816788 92 1 0 -1.206783 0.210423 1.710431 93 6 0 -3.727829 -2.078859 1.823642 94 1 0 -3.910541 -3.144867 1.900280 95 6 0 2.631830 -0.897402 1.887307 96 6 0 2.395698 -2.087684 1.972104 97 6 0 -1.295940 -2.445912 1.910240 98 6 0 -0.307354 -3.150108 1.987637 99 6 0 2.151663 -3.484872 2.072444 100 6 0 0.824130 -4.006316 2.080043 101 6 0 3.234757 -4.379456 2.166598 102 6 0 0.639787 -5.398337 2.181431 103 6 0 3.027458 -5.750911 2.265868 104 1 0 4.242182 -3.975148 2.160170 105 6 0 1.725649 -6.262081 2.273310 106 1 0 -0.373765 -5.786903 2.186513 107 1 0 3.879153 -6.421463 2.337404 108 1 0 1.558414 -7.332652 2.350670 109 8 0 5.596685 3.002231 1.662379 110 8 0 -6.046529 -1.809499 1.747201 111 6 0 6.767162 2.189058 1.752454 112 1 0 6.748181 1.611324 2.687565 113 1 0 6.790950 1.476598 0.915552 114 6 0 7.969825 3.115526 1.711042 115 1 0 8.895193 2.533366 1.777637 116 1 0 7.984366 3.686695 0.777595 117 1 0 7.941659 3.821227 2.547081 118 6 0 -7.216966 -0.996267 1.657123 119 1 0 -7.240719 -0.283807 2.494027 120 1 0 -7.197952 -0.418532 0.722013 121 6 0 -8.419677 -1.922672 1.698530 122 1 0 -8.434250 -2.493842 2.631977 123 1 0 -9.345015 -1.340467 1.631932 124 1 0 -8.391544 -2.628375 0.862490 --------------------------------------------------------------------- Compound 8 dimer 3.5 long axis 1.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.347756 3.886828 -2.319071 2 6 0 -2.216693 3.059518 -2.183159 3 6 0 -0.921075 3.655821 -2.194047 4 6 0 -0.815144 5.052011 -2.340307 5 6 0 -1.947252 5.848465 -2.472934 6 6 0 -3.217771 5.263898 -2.462276 7 1 0 -4.330482 3.425771 -2.309867 8 1 0 0.174579 5.497762 -2.347571 9 1 0 -1.840384 6.923731 -2.584532 10 1 0 -4.105356 5.881693 -2.565541 11 6 0 0.256099 2.869515 -2.060656 12 6 0 -2.381923 1.654679 -2.038412 13 6 0 -2.550441 0.456195 -1.916063 14 6 0 1.282224 2.226267 -1.948929 15 6 0 2.452783 1.423643 -1.814050 16 6 0 3.729883 2.003059 -1.823880 17 6 0 2.325556 0.030000 -1.668942 18 6 0 4.871382 1.201230 -1.690285 19 1 0 3.852273 3.074705 -1.934448 20 6 0 3.464571 -0.773434 -1.535276 21 1 0 1.342695 -0.422629 -1.660653 22 6 0 4.746983 -0.183094 -1.546066 23 1 0 5.615512 -0.820586 -1.441461 24 6 0 -2.695686 -0.954261 -1.769884 25 6 0 -3.978122 -1.544555 -1.759099 26 6 0 -1.556700 -1.757764 -1.636213 27 6 0 -4.102592 -2.928868 -1.614883 28 1 0 -4.846620 -0.907021 -1.863707 29 6 0 -1.684007 -3.151418 -1.491106 30 1 0 -0.573813 -1.305193 -1.644496 31 6 0 -2.961138 -3.730753 -1.481284 32 1 0 -3.083586 -4.802393 -1.370718 33 6 0 3.319289 -2.183854 -1.389103 34 6 0 3.150512 -3.382298 -1.266769 35 6 0 -0.513539 -3.954201 -1.356214 36 6 0 0.512615 -4.597404 -1.244493 37 6 0 2.985474 -4.787134 -1.122010 38 6 0 1.689920 -5.383565 -1.111111 39 6 0 4.116642 -5.614313 -0.986108 40 6 0 1.584163 -6.779776 -0.964837 41 6 0 3.986819 -6.991393 -0.842891 42 1 0 5.099315 -5.153140 -0.995330 43 6 0 2.716361 -7.576099 -0.832219 44 1 0 0.594491 -7.225638 -0.957558 45 1 0 4.874469 -7.609097 -0.739634 46 1 0 2.609616 -8.651377 -0.720611 47 8 0 6.059046 1.870354 -1.713483 48 8 0 -5.290288 -3.597933 -1.591692 49 6 0 7.272848 1.129300 -1.583462 50 1 0 7.275070 0.582645 -0.629663 51 1 0 7.347915 0.392126 -2.395564 52 6 0 8.421026 2.121560 -1.643151 53 1 0 9.377234 1.596130 -1.547019 54 1 0 8.414727 2.661464 -2.595114 55 1 0 8.341985 2.851710 -0.831731 56 6 0 -6.504052 -2.856817 -1.721718 57 1 0 -6.579084 -2.119641 -0.909613 58 1 0 -6.506240 -2.310159 -2.675516 59 6 0 -7.652281 -3.849018 -1.662036 60 1 0 -7.646014 -4.388925 -0.710074 61 1 0 -8.608462 -3.323541 -1.758172 62 1 0 -7.573274 -4.579171 -2.473458 63 6 0 -4.116588 5.614481 0.986094 64 6 0 -2.985525 4.787171 1.122006 65 6 0 -1.689907 5.383474 1.111118 66 6 0 -1.583976 6.779664 0.964858 67 6 0 -2.716084 7.576118 0.832231 68 6 0 -3.986603 6.991551 0.842889 69 1 0 -5.099314 5.153424 0.995297 70 1 0 -0.594253 7.225415 0.957594 71 1 0 -2.609216 8.651384 0.720633 72 1 0 -4.874188 7.609346 0.739624 73 6 0 -0.512733 4.597168 1.244509 74 6 0 -3.150755 3.382332 1.266753 75 6 0 -3.319273 2.183848 1.389102 76 6 0 0.513392 3.953920 1.356236 77 6 0 1.683951 3.151297 1.491115 78 6 0 2.961051 3.730712 1.481285 79 6 0 1.556724 1.757653 1.636223 80 6 0 4.102550 2.928883 1.614880 81 1 0 3.083441 4.802358 1.370717 82 6 0 2.695739 0.954219 1.769889 83 1 0 0.573863 1.305024 1.644512 84 6 0 3.978151 1.544559 1.759099 85 1 0 4.846680 0.907067 1.863704 86 6 0 -3.464518 0.773392 1.535281 87 6 0 -4.746954 0.183098 1.546066 88 6 0 -2.325532 -0.030111 1.668952 89 6 0 -4.871424 -1.201215 1.690282 90 1 0 -5.615452 0.820632 1.441458 91 6 0 -2.452839 -1.423765 1.814059 92 1 0 -1.342645 0.422461 1.660669 93 6 0 -3.729970 -2.003100 1.823881 94 1 0 -3.852418 -3.074740 1.934447 95 6 0 2.550457 -0.456201 1.916062 96 6 0 2.381680 -1.654645 2.038396 97 6 0 -1.282371 -2.226548 1.948951 98 6 0 -0.256217 -2.869751 2.060672 99 6 0 2.216641 -3.059481 2.183155 100 6 0 0.921088 -3.655912 2.194054 101 6 0 3.347810 -3.886660 2.319057 102 6 0 0.815331 -5.052123 2.340328 103 6 0 3.217987 -5.263740 2.462274 104 1 0 4.330483 -3.425487 2.309835 105 6 0 1.947529 -5.848446 2.472946 106 1 0 -0.174341 -5.497985 2.347607 107 1 0 4.105637 -5.881444 2.565531 108 1 0 1.840784 -6.923723 2.584554 109 8 0 5.290214 3.598007 1.591682 110 8 0 -6.059120 -1.870280 1.713473 111 6 0 6.504016 2.856953 1.721703 112 1 0 6.506238 2.310298 2.675502 113 1 0 6.579083 2.119779 0.909601 114 6 0 7.652194 3.849213 1.662014 115 1 0 8.608402 3.323784 1.758146 116 1 0 7.645895 4.389117 0.710051 117 1 0 7.573153 4.579363 2.473434 118 6 0 -7.272884 -1.129164 1.583447 119 1 0 -7.347916 -0.391988 2.395552 120 1 0 -7.275072 -0.582506 0.629649 121 6 0 -8.421113 -2.121365 1.643129 122 1 0 -8.414846 -2.661272 2.595091 123 1 0 -9.377294 -1.595888 1.546993 124 1 0 -8.342106 -2.851518 0.831707 --------------------------------------------------------------------- Compound 8 dimer 3.5 long axis 2.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.569945 3.243062 -2.431155 2 6 0 -2.361914 2.540791 -2.258838 3 6 0 -1.134366 3.266919 -2.272526 4 6 0 -1.170350 4.662025 -2.457852 5 6 0 -2.376298 5.333599 -2.626005 6 6 0 -3.580083 4.621720 -2.612607 7 1 0 -4.500154 2.683609 -2.419574 8 1 0 -0.231638 5.207034 -2.466974 9 1 0 -2.378874 6.410665 -2.767409 10 1 0 -4.524888 5.141666 -2.743534 11 6 0 0.115352 2.610101 -2.103401 12 6 0 -2.384001 1.130933 -2.075434 13 6 0 -2.430238 -0.074704 -1.920414 14 6 0 1.200446 2.079359 -1.961740 15 6 0 2.445239 1.405676 -1.790729 16 6 0 3.656088 2.113134 -1.803079 17 6 0 2.459796 0.010876 -1.606866 18 6 0 4.871914 1.437210 -1.633698 19 1 0 3.669307 3.188227 -1.943175 20 6 0 3.673315 -0.666899 -1.437395 21 1 0 1.528601 -0.540237 -1.596444 22 6 0 4.888339 0.051943 -1.450960 23 1 0 5.816194 -0.489515 -1.318337 24 6 0 -2.431890 -1.488049 -1.735194 25 6 0 -3.646943 -2.206846 -1.721635 26 6 0 -1.218392 -2.165894 -1.565717 27 6 0 -3.630589 -3.592110 -1.538902 28 1 0 -4.574771 -1.665345 -1.854263 29 6 0 -1.203913 -3.560713 -1.381855 30 1 0 -0.287165 -1.614836 -1.576130 31 6 0 -2.414802 -4.268094 -1.369516 32 1 0 -2.428078 -5.343188 -1.229422 33 6 0 3.671622 -2.080211 -1.252183 34 6 0 3.625125 -3.285836 -1.097181 35 6 0 0.040805 -4.234564 -1.210828 36 6 0 1.125924 -4.765258 -1.069174 37 6 0 3.603227 -4.695671 -0.913764 38 6 0 2.375757 -5.421919 -0.900059 39 6 0 4.811350 -5.397801 -0.741460 40 6 0 2.411915 -6.817027 -0.714718 41 6 0 4.821650 -6.776452 -0.559993 42 1 0 5.741494 -4.838238 -0.753062 43 6 0 3.617940 -7.488462 -0.546576 44 1 0 1.473265 -7.362141 -0.705576 45 1 0 5.766511 -7.296300 -0.429076 46 1 0 3.620639 -8.565526 -0.405161 47 8 0 5.984784 2.224277 -1.662994 48 8 0 -4.743495 -4.379122 -1.509615 49 6 0 7.266331 1.616134 -1.498136 50 1 0 7.311298 1.099130 -0.528984 51 1 0 7.428105 0.868509 -2.287729 52 6 0 8.307252 2.719418 -1.573675 53 1 0 9.310923 2.298187 -1.451782 54 1 0 8.258897 3.229340 -2.540841 55 1 0 8.142257 3.459631 -0.784605 56 6 0 -6.025012 -3.770915 -1.674479 57 1 0 -6.186751 -3.023284 -0.884883 58 1 0 -6.069946 -3.253904 -2.643629 59 6 0 -7.065989 -4.874145 -1.598949 60 1 0 -7.017666 -5.384073 -0.631784 61 1 0 -8.069639 -4.452864 -1.720848 62 1 0 -6.901027 -5.614364 -2.388021 63 6 0 -4.811313 5.397973 0.741441 64 6 0 -3.603283 4.695702 0.913758 65 6 0 -2.375735 5.421830 0.900070 66 6 0 -2.411719 6.816936 0.714744 67 6 0 -3.617666 7.488510 0.546590 68 6 0 -4.821452 6.776631 0.559989 69 1 0 -5.741522 4.838520 0.753022 70 1 0 -1.473006 7.361945 0.705622 71 1 0 -3.620243 8.565576 0.405187 72 1 0 -5.766256 7.296577 0.429061 73 6 0 -1.126017 4.765012 1.069195 74 6 0 -3.625370 3.285844 1.097162 75 6 0 -3.671606 2.080207 1.252182 76 6 0 -0.040923 4.234270 1.210856 77 6 0 1.203870 3.560587 1.381867 78 6 0 2.414719 4.268044 1.369517 79 6 0 1.218427 2.165787 1.565730 80 6 0 3.630546 3.592120 1.538898 81 1 0 2.427938 5.343138 1.229420 82 6 0 2.431947 1.488012 1.735200 83 1 0 0.287232 1.614674 1.576151 84 6 0 3.646971 2.206854 1.721636 85 1 0 4.574826 1.665396 1.854259 86 6 0 -3.673259 0.666862 1.437402 87 6 0 -4.888311 -0.051935 1.450960 88 6 0 -2.459760 -0.010983 1.606879 89 6 0 -4.871958 -1.437199 1.633694 90 1 0 -5.816140 0.489566 1.318333 91 6 0 -2.445282 -1.405802 1.790741 92 1 0 -1.528534 0.540075 1.596466 93 6 0 -3.656171 -2.113183 1.803080 94 1 0 -3.669447 -3.188277 1.943174 95 6 0 2.430254 0.074700 1.920412 96 6 0 2.383756 -1.130925 2.075415 97 6 0 -1.200563 -2.079654 1.961768 98 6 0 -0.115444 -2.610347 2.103422 99 6 0 2.361859 -2.540760 2.258832 100 6 0 1.134389 -3.267009 2.272537 101 6 0 3.569982 -3.242890 2.431136 102 6 0 1.170546 -4.662116 2.457878 103 6 0 3.580282 -4.621542 2.612603 104 1 0 4.500125 -2.683327 2.419534 105 6 0 2.376571 -5.333551 2.626020 106 1 0 0.231897 -5.207230 2.467019 107 1 0 4.525142 -5.141389 2.743520 108 1 0 2.379271 -6.410615 2.767435 109 8 0 4.743415 4.379188 1.509602 110 8 0 -5.984864 -2.224211 1.662981 111 6 0 6.024963 3.771045 1.674460 112 1 0 6.069930 3.254041 2.643611 113 1 0 6.186736 3.023420 0.884867 114 6 0 7.065883 4.874329 1.598921 115 1 0 8.069555 4.453098 1.720814 116 1 0 7.017528 5.384251 0.631754 117 1 0 6.900888 5.614542 2.387991 118 6 0 -7.266381 -1.616004 1.498117 119 1 0 -7.428120 -0.868373 2.287712 120 1 0 -7.311315 -1.098994 0.528967 121 6 0 -8.307357 -2.719234 1.573646 122 1 0 -8.259034 -3.229162 2.540812 123 1 0 -9.311007 -2.297953 1.451748 124 1 0 -8.142396 -3.459453 0.784575 --------------------------------------------------------------------- Compound 8 dimer 3.5 long axis 2.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.874439 2.342857 -2.505334 2 6 0 -2.566677 1.862440 -2.302420 3 6 0 -1.481871 2.788325 -2.318383 4 6 0 -1.753796 4.152311 -2.536467 5 6 0 -3.054304 4.602939 -2.734482 6 6 0 -4.118143 3.695166 -2.718857 7 1 0 -4.694920 1.632196 -2.491816 8 1 0 -0.922499 4.850258 -2.547091 9 1 0 -3.239438 5.660346 -2.900877 10 1 0 -5.135980 4.042122 -2.873035 11 6 0 -0.140794 2.359774 -2.119220 12 6 0 -2.349393 0.473902 -2.086605 13 6 0 -2.190495 -0.718242 -1.904192 14 6 0 1.016918 2.026524 -1.952395 15 6 0 2.356008 1.580555 -1.751014 16 6 0 3.427547 2.485210 -1.765403 17 6 0 2.606796 0.213157 -1.534653 18 6 0 4.738513 2.032021 -1.565944 19 1 0 3.258291 3.543418 -1.930259 20 6 0 3.915806 -0.242249 -1.335089 21 1 0 1.783931 -0.489482 -1.522500 22 6 0 4.989524 0.674310 -1.350908 23 1 0 5.994330 0.303289 -1.194736 24 6 0 -1.952512 -2.106662 -1.686237 25 6 0 -3.026265 -3.023183 -1.670426 26 6 0 -0.643511 -2.562142 -1.486664 27 6 0 -2.775326 -4.380904 -1.455395 28 1 0 -4.031052 -2.652114 -1.826602 29 6 0 -0.392796 -3.929572 -1.270306 30 1 0 0.179395 -1.859550 -1.498809 31 6 0 -1.464388 -4.834158 -1.255930 32 1 0 -1.295188 -5.892376 -1.091078 33 6 0 4.153744 -1.630645 -1.117143 34 6 0 4.312383 -2.822822 -0.934751 35 6 0 0.946249 -4.375719 -1.068906 36 6 0 2.103977 -4.708917 -0.902088 37 6 0 4.529850 -4.211303 -0.718921 38 6 0 3.445141 -5.137294 -0.702938 39 6 0 5.837679 -4.691566 -0.516022 40 6 0 3.717237 -6.501251 -0.484836 41 6 0 6.081541 -6.043841 -0.302483 42 1 0 6.658077 -3.980809 -0.529565 43 6 0 5.017797 -6.951730 -0.286836 44 1 0 2.886019 -7.199291 -0.474190 45 1 0 7.099416 -6.390691 -0.148316 46 1 0 5.203051 -8.009114 -0.120428 47 8 0 5.700145 2.997888 -1.600286 48 8 0 -3.737002 -5.346722 -1.421063 49 6 0 7.064290 2.622659 -1.406141 50 1 0 7.182091 2.141386 -0.424781 51 1 0 7.364317 1.897685 -2.176184 52 6 0 7.901513 3.886635 -1.494908 53 1 0 8.960540 3.646833 -1.351354 54 1 0 7.781559 4.360391 -2.474160 55 1 0 7.599592 4.603744 -0.725254 56 6 0 -5.101128 -4.971425 -1.615216 57 1 0 -5.401123 -4.246439 -0.845169 58 1 0 -5.218898 -4.490140 -2.596574 59 6 0 -5.938416 -6.235357 -1.526460 60 1 0 -5.818492 -6.709126 -0.547209 61 1 0 -6.997430 -5.995503 -1.670020 62 1 0 -5.636527 -6.952479 -2.296116 63 6 0 -5.837671 4.691742 0.516000 64 6 0 -4.529909 4.211325 0.718914 65 6 0 -3.445103 5.137210 0.702951 66 6 0 -3.717028 6.501196 0.484867 67 6 0 -5.017536 6.951824 0.286853 68 6 0 -6.081376 6.044051 0.302477 69 1 0 -6.658152 3.981081 0.529518 70 1 0 -2.885731 7.199143 0.474243 71 1 0 -5.202670 8.009232 0.120458 72 1 0 -7.099213 6.391007 0.148299 73 6 0 -2.104026 4.708659 0.902114 74 6 0 -4.312626 2.822788 0.934729 75 6 0 -4.153727 1.630643 1.117142 76 6 0 -0.946315 4.375410 1.068939 77 6 0 0.392775 3.929440 1.270320 78 6 0 1.464315 4.834095 1.255931 79 6 0 0.643564 2.562043 1.486681 80 6 0 2.775281 4.380906 1.455390 81 1 0 1.295058 5.892303 1.091076 82 6 0 1.952574 2.106636 1.686246 83 1 0 -0.179302 1.859403 1.498834 84 6 0 3.026292 3.023195 1.670426 85 1 0 4.031098 2.652175 1.826598 86 6 0 -3.915745 0.242223 1.335097 87 6 0 -4.989498 -0.674297 1.350908 88 6 0 -2.606743 -0.213257 1.534670 89 6 0 -4.738558 -2.032019 1.565939 90 1 0 -5.994285 -0.303229 1.194732 91 6 0 -2.356029 -1.580687 1.751028 92 1 0 -1.783837 0.489335 1.522525 93 6 0 -3.427620 -2.485273 1.765405 94 1 0 -3.258420 -3.543491 1.930256 95 6 0 2.190511 0.718241 1.904191 96 6 0 2.349151 -0.473937 2.086583 97 6 0 -1.016984 -2.026834 1.952428 98 6 0 0.140745 -2.360032 2.119246 99 6 0 2.566617 -1.862418 2.302413 100 6 0 1.481909 -2.788409 2.318396 101 6 0 3.874446 -2.342681 2.505312 102 6 0 1.754004 -4.152366 2.536498 103 6 0 4.118309 -3.694956 2.718851 104 1 0 4.694844 -1.631924 2.491769 105 6 0 3.054565 -4.602844 2.734499 106 1 0 0.922787 -4.850406 2.547144 107 1 0 5.136184 -4.041806 2.873018 108 1 0 3.239819 -5.660229 2.900906 109 8 0 3.736912 5.346773 1.421048 110 8 0 -5.700235 -2.997837 1.600271 111 6 0 5.101057 4.971545 1.615193 112 1 0 5.218858 4.490271 2.596554 113 1 0 5.401085 4.246570 0.845150 114 6 0 5.938281 6.235520 1.526426 115 1 0 6.997308 5.995718 1.669980 116 1 0 5.818326 6.709277 0.547174 117 1 0 5.636360 6.952629 2.296080 118 6 0 -7.064360 -2.622540 1.406119 119 1 0 -7.364355 -1.897554 2.176165 120 1 0 -7.182130 -2.141254 0.424760 121 6 0 -7.901649 -3.886472 1.494874 122 1 0 -7.781724 -4.360240 2.474125 123 1 0 -8.960663 -3.646618 1.351314 124 1 0 -7.599759 -4.603593 0.725218 --------------------------------------------------------------------- Compound 8 dimer 3.5 long axis 3.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.067244 1.216668 -2.546308 2 6 0 -2.687847 1.050571 -2.318507 3 6 0 -1.842915 2.199526 -2.336241 4 6 0 -2.415403 3.462207 -2.580895 5 6 0 -3.781018 3.601031 -2.803200 6 6 0 -4.609669 2.474493 -2.785842 7 1 0 -4.703953 0.337586 -2.531275 8 1 0 -1.765309 4.331424 -2.592680 9 1 0 -4.199883 4.585805 -2.989863 10 1 0 -5.677168 2.577579 -2.958934 11 6 0 -0.442866 2.091479 -2.112642 12 6 0 -2.162909 -0.248526 -2.076407 13 6 0 -1.739090 -1.370237 -1.871780 14 6 0 0.757460 2.033868 -1.925343 15 6 0 2.159515 1.908441 -1.699256 16 6 0 2.996352 3.033720 -1.715227 17 6 0 2.712234 0.637586 -1.456538 18 6 0 4.372710 2.894813 -1.491300 19 1 0 2.592736 4.022922 -1.900161 20 6 0 4.087191 0.496075 -1.232494 21 1 0 2.071395 -0.234252 -1.443036 22 6 0 4.923456 1.633420 -1.250068 23 1 0 5.983730 1.503958 -1.074743 24 6 0 -1.194065 -2.664461 -1.627278 25 6 0 -2.030372 -3.801777 -1.609712 26 6 0 0.180901 -2.806045 -1.403224 27 6 0 -1.479693 -5.063196 -1.368486 28 1 0 -3.090638 -3.672264 -1.785043 29 6 0 0.733555 -4.076949 -1.160509 30 1 0 0.821790 -1.934245 -1.416715 31 6 0 -0.103349 -5.202173 -1.144552 32 1 0 0.300216 -6.191398 -0.959622 33 6 0 4.632167 -0.798136 -0.988001 34 6 0 5.055742 -1.919938 -0.783399 35 6 0 2.135607 -4.202559 -0.934401 36 6 0 3.335938 -4.260117 -0.747109 37 6 0 5.580845 -3.218939 -0.541282 38 6 0 4.736032 -4.367974 -0.523525 39 6 0 6.960272 -3.384870 -0.313497 40 6 0 5.308679 -5.630588 -0.278852 41 6 0 7.502843 -4.642626 -0.073947 42 1 0 7.596879 -2.505714 -0.328558 43 6 0 6.674311 -5.769254 -0.056563 44 1 0 4.658684 -6.499877 -0.267042 45 1 0 8.570355 -4.745599 0.099133 46 1 0 7.093288 -6.753978 0.130115 47 8 0 5.088910 4.054294 -1.529668 48 8 0 -2.195948 -6.222641 -1.330130 49 6 0 6.499326 4.003357 -1.311694 50 1 0 6.707793 3.575101 -0.320882 51 1 0 6.969483 3.355729 -2.065418 52 6 0 7.027264 5.423868 -1.411126 53 1 0 8.110574 5.434359 -1.249944 54 1 0 6.818381 5.844344 -2.399730 55 1 0 6.557066 6.063403 -0.657682 56 6 0 -3.606361 -6.171632 -1.548112 57 1 0 -4.076489 -5.523985 -0.794385 58 1 0 -3.814801 -5.743357 -2.538922 59 6 0 -4.134371 -7.592117 -1.448693 60 1 0 -3.925516 -8.012611 -0.460091 61 1 0 -5.217681 -7.602553 -1.609882 62 1 0 -3.664201 -8.231670 -2.202140 63 6 0 -6.960305 3.385043 0.313473 64 6 0 -5.580908 3.218946 0.541274 65 6 0 -4.735976 4.367901 0.523539 66 6 0 -5.308464 5.630582 0.278886 67 6 0 -6.674079 5.769406 0.056581 68 6 0 -7.502730 4.642868 0.073939 69 1 0 -7.597014 2.505961 0.328506 70 1 0 -4.658370 6.499799 0.267101 71 1 0 -7.092944 6.754180 -0.130083 72 1 0 -8.570229 4.745954 -0.099153 73 6 0 -3.335927 4.259854 0.747139 74 6 0 -5.055970 1.919849 0.783374 75 6 0 -4.632151 0.798138 0.988000 76 6 0 -2.135601 4.202243 0.934438 77 6 0 -0.733546 4.076816 1.160525 78 6 0 0.103292 5.202095 1.144554 79 6 0 -0.180827 2.805961 1.403242 80 6 0 1.479649 5.063188 1.368481 81 1 0 -0.300325 6.191297 0.959620 82 6 0 1.194130 2.664450 1.627287 83 1 0 -0.821666 1.934123 1.416745 84 6 0 2.030395 3.801795 1.609712 85 1 0 3.090669 3.672333 1.785038 86 6 0 -4.087125 -0.496086 1.232503 87 6 0 -4.923433 -1.633402 1.250069 88 6 0 -2.712160 -0.637670 1.456557 89 6 0 -4.372754 -2.894821 1.491294 90 1 0 -5.983699 -1.503889 1.074738 91 6 0 -2.159505 -1.908574 1.699272 92 1 0 -2.071271 0.234130 1.443066 93 6 0 -2.996410 -3.033798 1.715228 94 1 0 -2.592845 -4.023023 1.900158 95 6 0 1.739106 1.370239 1.871780 96 6 0 2.162681 0.248437 2.076382 97 6 0 -0.757454 -2.034184 1.925380 98 6 0 0.442877 -2.091742 2.112671 99 6 0 2.687784 -1.050564 2.318499 100 6 0 1.842971 -2.199599 2.336256 101 6 0 4.067211 -1.216495 2.546283 102 6 0 2.415618 -3.462213 2.580929 103 6 0 4.609782 -2.474251 2.785834 104 1 0 4.703818 -0.337339 2.531222 105 6 0 3.781250 -3.600879 2.803218 106 1 0 1.765623 -4.331502 2.592739 107 1 0 5.677294 -2.577225 2.958914 108 1 0 4.200227 -4.585603 2.989896 109 8 0 2.195849 6.222669 1.330113 110 8 0 -5.089009 -4.054266 1.529651 111 6 0 3.606265 6.171732 1.548087 112 1 0 3.814732 5.743476 2.538899 113 1 0 4.076422 5.524104 0.794363 114 6 0 4.134203 7.592243 1.448654 115 1 0 5.217513 7.602734 1.609837 116 1 0 3.925321 8.012719 0.460051 117 1 0 3.664005 8.231777 2.202099 118 6 0 -6.499422 -4.003257 1.311668 119 1 0 -6.969549 -3.355610 2.065396 120 1 0 -6.707862 -3.574982 0.320859 121 6 0 -7.027432 -5.423742 1.411088 122 1 0 -6.818577 -5.844236 2.399690 123 1 0 -8.110741 -5.434178 1.249899 124 1 0 -6.557262 -6.063295 0.657641 --------------------------------------------------------------------- Compound 8 dimer 3.5 long axis 3.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.968536 0.244498 -2.559661 2 6 0 -2.587672 0.363706 -2.312231 3 6 0 -1.993268 1.660102 -2.331287 4 6 0 -2.806342 2.778298 -2.596824 5 6 0 -4.168260 2.635226 -2.838288 6 6 0 -4.751267 1.364082 -2.819638 7 1 0 -4.413789 -0.745401 -2.543491 8 1 0 -2.346031 3.761280 -2.609468 9 1 0 -4.775399 3.512955 -3.040882 10 1 0 -5.814784 1.246929 -3.007648 11 6 0 -0.603899 1.840310 -2.088410 12 6 0 -1.813727 -0.799819 -2.049474 13 6 0 -1.174220 -1.810483 -1.827393 14 6 0 0.580229 2.029068 -1.884958 15 6 0 1.975050 2.192686 -1.639382 16 6 0 2.566308 3.464269 -1.656527 17 6 0 2.770457 1.062458 -1.375950 18 6 0 3.938736 3.609454 -1.413300 19 1 0 1.973174 4.349444 -1.857241 20 6 0 4.142041 1.204809 -1.132596 21 1 0 2.319713 0.078802 -1.361441 22 6 0 4.730313 2.488078 -1.151480 23 1 0 5.792074 2.577956 -0.961048 24 6 0 -0.381632 -2.965141 -1.562025 25 6 0 -0.969951 -4.248391 -1.543151 26 6 0 0.989976 -2.822860 -1.318661 27 6 0 -0.178435 -5.369805 -1.281337 28 1 0 -2.031715 -4.338217 -1.733589 29 6 0 1.785328 -3.953148 -1.055231 30 1 0 1.440776 -1.839231 -1.333158 31 6 0 1.193995 -5.224692 -1.038103 32 1 0 1.787083 -6.109900 -0.837394 33 6 0 4.934578 0.050154 -0.867239 34 6 0 5.573865 -0.960649 -0.645184 35 6 0 3.180183 -3.789710 -0.809633 36 6 0 4.364306 -3.600900 -0.606189 37 6 0 6.347953 -2.124047 -0.382409 38 6 0 5.753680 -3.420497 -0.363329 39 6 0 7.728812 -2.004670 -0.134997 40 6 0 6.566896 -4.538595 -0.097770 41 6 0 8.511671 -3.124157 0.124997 42 1 0 8.173951 -1.014720 -0.151198 43 6 0 7.928799 -4.395364 0.143677 44 1 0 6.106696 -5.521626 -0.085100 45 1 0 9.575179 -3.006891 0.312995 46 1 0 8.536038 -5.273022 0.346285 47 8 0 4.405272 4.889859 -1.454769 48 8 0 -0.645032 -6.650186 -1.239881 49 6 0 5.793287 5.128046 -1.217993 50 1 0 6.069557 4.758809 -0.220041 51 1 0 6.396219 4.583478 -1.958592 52 6 0 6.023443 6.625335 -1.325747 53 1 0 7.079573 6.856813 -1.150653 54 1 0 5.748311 6.986888 -2.321414 55 1 0 5.422117 7.161968 -0.585341 56 6 0 -2.033057 -6.888303 -1.476667 57 1 0 -2.635965 -6.343710 -0.736063 58 1 0 -2.309305 -6.519041 -2.474616 59 6 0 -2.263290 -8.385580 -1.368926 60 1 0 -1.988181 -8.747156 -0.373261 61 1 0 -3.319430 -8.617004 -1.544028 62 1 0 -1.661987 -8.922237 -2.109335 63 6 0 -7.728879 2.004832 0.134970 64 6 0 -6.348015 2.124041 0.382400 65 6 0 -5.753611 3.420437 0.363345 66 6 0 -6.566685 4.538633 0.097807 67 6 0 -7.928603 4.395560 -0.143657 68 6 0 -8.511610 3.124417 -0.125006 69 1 0 -8.174132 1.014934 0.151140 70 1 0 -6.106374 5.521614 0.085164 71 1 0 -8.535742 5.273290 -0.346250 72 1 0 -9.575127 3.007264 -0.313017 73 6 0 -4.364242 3.600645 0.606221 74 6 0 -5.574070 0.960515 0.645157 75 6 0 -4.934563 -0.050149 0.867239 76 6 0 -3.180114 3.789403 0.809674 77 6 0 -1.785293 3.953020 1.055249 78 6 0 -1.194035 5.224604 1.038104 79 6 0 -0.989886 2.822792 1.318681 80 6 0 0.178393 5.369789 1.281331 81 1 0 -1.787169 6.109779 0.837391 82 6 0 0.381698 2.965144 1.562035 83 1 0 -1.440630 1.839137 1.333190 84 6 0 0.969970 4.248413 1.543151 85 1 0 2.031731 4.338291 1.733584 86 6 0 -4.141975 -1.204807 1.132606 87 6 0 -4.730294 -2.488056 1.151481 88 6 0 -2.770367 -1.062525 1.375971 89 6 0 -3.938778 -3.609471 1.413294 90 1 0 -5.792058 -2.577882 0.961042 91 6 0 -1.975015 -2.192814 1.639400 92 1 0 -2.319567 -0.078896 1.361473 93 6 0 -2.566348 -3.464357 1.656528 94 1 0 -1.973260 -4.349565 1.857238 95 6 0 1.174236 1.810489 1.827392 96 6 0 1.813522 0.799686 2.049447 97 6 0 -0.580160 -2.029376 1.884999 98 6 0 0.603963 -1.840565 2.088443 99 6 0 2.587610 -0.363712 2.312222 100 6 0 1.993337 -1.660162 2.331303 101 6 0 3.968469 -0.244335 2.559634 102 6 0 2.806553 -2.778260 2.596861 103 6 0 4.751328 -1.363822 2.819629 104 1 0 4.413608 0.745615 2.543434 105 6 0 4.168456 -2.635029 2.838308 106 1 0 2.346353 -3.761292 2.609532 107 1 0 5.814836 -1.246557 3.007626 108 1 0 4.775695 -3.512688 3.040916 109 8 0 0.644929 6.650193 1.239863 110 8 0 -4.405375 -4.889851 1.454750 111 6 0 2.032944 6.888381 1.476639 112 1 0 2.309214 6.519143 2.474591 113 1 0 2.635876 6.343812 0.736039 114 6 0 2.263100 8.385670 1.368884 115 1 0 3.319230 8.617147 1.543978 116 1 0 1.987969 8.747222 0.373218 117 1 0 1.661774 8.922302 2.109290 118 6 0 -5.793400 -5.127968 1.217965 119 1 0 -6.396308 -4.583375 1.958568 120 1 0 -6.069648 -4.758706 0.220015 121 6 0 -6.023633 -6.625245 1.325705 122 1 0 -5.748524 -6.986821 2.321370 123 1 0 -7.079773 -6.856670 1.150604 124 1 0 -5.422330 -7.161902 0.585296 --------------------------------------------------------------------- Compound 8 dimer 3.5 long axis 4.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701000 -0.368427 -2.550934 2 6 0 -2.351444 -0.065035 -2.288508 3 6 0 -1.934981 1.298960 -2.308502 4 6 0 -2.886597 2.297553 -2.589925 5 6 0 -4.214270 1.973063 -2.846027 6 6 0 -4.622799 0.635614 -2.826459 7 1 0 -4.010478 -1.408785 -2.533949 8 1 0 -2.561318 3.333080 -2.603171 9 1 0 -4.930509 2.761082 -3.060737 10 1 0 -5.658857 0.376843 -3.025868 11 6 0 -0.585073 1.663920 -2.050896 12 6 0 -1.432527 -1.113783 -2.010041 13 6 0 -0.666726 -2.029145 -1.774687 14 6 0 0.560779 2.009808 -1.835099 15 6 0 1.918270 2.359065 -1.574633 16 6 0 2.334898 3.698058 -1.592605 17 6 0 2.854007 1.346182 -1.295445 18 6 0 3.672683 4.026051 -1.334633 19 1 0 1.631523 4.495332 -1.805320 20 6 0 4.191331 1.671254 -1.037339 21 1 0 2.538275 0.311271 -1.280221 22 6 0 4.603465 3.021422 -1.057153 23 1 0 5.641390 3.252937 -0.855180 24 6 0 0.269452 -3.066607 -1.493450 25 6 0 -0.142730 -4.416762 -1.473646 26 6 0 1.606809 -2.741601 -1.235333 27 6 0 0.787997 -5.421437 -1.196173 28 1 0 -1.180665 -4.648227 -1.675625 29 6 0 2.542501 -3.754552 -0.956148 30 1 0 1.922600 -1.706709 -1.250544 31 6 0 2.125793 -5.093515 -0.938194 32 1 0 2.829126 -5.890827 -0.725484 33 6 0 5.127459 0.633789 -0.756114 34 6 0 5.893061 -0.281741 -0.520787 35 6 0 3.900049 -3.405468 -0.695658 36 6 0 5.045888 -3.059528 -0.479869 37 6 0 6.812101 -1.330343 -0.242301 38 6 0 6.395776 -2.694374 -0.222281 39 6 0 8.161631 -1.026786 0.020105 40 6 0 7.347520 -3.692851 0.059164 41 6 0 9.083544 -2.030712 0.295649 42 1 0 8.470989 0.013608 0.003088 43 6 0 8.675157 -3.368207 0.315248 44 1 0 7.022356 -4.728413 0.072439 45 1 0 10.119577 -1.771832 0.495044 46 1 0 9.391484 -4.156142 0.529973 47 8 0 3.964831 5.357045 -1.378399 48 8 0 0.495785 -6.752416 -1.152421 49 6 0 5.305741 5.779259 -1.127253 50 1 0 5.616695 5.454536 -0.124042 51 1 0 5.984789 5.316734 -1.857688 52 6 0 5.335524 7.293381 -1.241281 53 1 0 6.349176 7.664412 -1.055551 54 1 0 5.026696 7.610650 -2.242148 55 1 0 4.659128 7.748254 -0.510974 56 6 0 -0.845146 -7.174561 -1.403577 57 1 0 -1.524172 -6.712009 -0.673138 58 1 0 -1.156080 -6.849811 -2.406785 59 6 0 -0.875005 -8.688683 -1.289564 60 1 0 -0.566196 -9.005977 -0.288698 61 1 0 -1.888675 -9.059662 -1.475301 62 1 0 -0.198629 -9.143583 -2.019873 63 6 0 -8.161719 1.026937 -0.020134 64 6 0 -6.812162 1.330329 0.242292 65 6 0 -6.395699 2.694324 0.222298 66 6 0 -7.347316 3.692917 -0.059125 67 6 0 -8.674989 3.368428 -0.315227 68 6 0 -9.083518 2.030978 -0.295659 69 1 0 -8.471197 -0.013421 -0.003149 70 1 0 -7.022037 4.728444 -0.072371 71 1 0 -9.391227 4.156446 -0.529937 72 1 0 -10.119575 1.772208 -0.495068 73 6 0 -5.045791 3.059284 0.479904 74 6 0 -5.893246 0.281581 0.520759 75 6 0 -5.127444 -0.633781 0.756113 76 6 0 -3.899940 3.405172 0.695701 77 6 0 -2.542449 3.754430 0.956167 78 6 0 -2.125821 5.093423 0.938195 79 6 0 -1.606712 2.741546 1.235355 80 6 0 -0.788036 5.421415 1.196167 81 1 0 -2.829196 5.890696 0.725480 82 6 0 -0.269387 3.066619 1.493461 83 1 0 -1.922443 1.706636 1.250579 84 6 0 0.142746 4.416787 1.473647 85 1 0 1.180671 4.648302 1.675620 86 6 0 -4.191266 -1.671243 1.037350 87 6 0 -4.603449 -3.021398 1.057154 88 6 0 -2.853910 -1.346237 1.295467 89 6 0 -3.672722 -4.026073 1.334627 90 1 0 -5.641383 -3.252862 0.855175 91 6 0 -1.918217 -2.359187 1.574652 92 1 0 -2.538119 -0.311345 1.280256 93 6 0 -2.334926 -3.698151 1.592606 94 1 0 -1.631593 -4.495463 1.805316 95 6 0 0.666740 2.029153 1.774686 96 6 0 1.432343 1.113624 2.010013 97 6 0 -0.560669 -2.010104 1.835142 98 6 0 0.585169 -1.664164 2.050931 99 6 0 2.351382 0.065021 2.288499 100 6 0 1.935057 -1.299010 2.308519 101 6 0 3.700913 0.368579 2.550905 102 6 0 2.886801 -2.297487 2.589964 103 6 0 4.622825 -0.635348 2.826449 104 1 0 4.010271 1.408973 2.533888 105 6 0 4.214438 -1.972843 2.846048 106 1 0 2.561638 -3.333049 2.603239 107 1 0 5.658859 -0.376468 3.025844 108 1 0 4.930766 -2.760777 3.060773 109 8 0 -0.495888 6.752409 1.152401 110 8 0 -3.964933 -5.357051 1.378379 111 6 0 0.845023 7.174623 1.403547 112 1 0 1.155977 6.849900 2.406758 113 1 0 1.524071 6.712099 0.673112 114 6 0 0.874805 8.688746 1.289519 115 1 0 1.888458 9.059776 1.475249 116 1 0 0.565977 9.006015 0.288652 117 1 0 0.198409 9.143619 2.019826 118 6 0 -5.305864 -5.779197 1.127223 119 1 0 -5.984891 -5.316645 1.857662 120 1 0 -5.616799 -5.454446 0.124015 121 6 0 -5.335724 -7.293318 1.241236 122 1 0 -5.026915 -7.610613 2.242102 123 1 0 -6.349393 -7.664297 1.055499 124 1 0 -4.659348 -7.748218 0.510927 --------------------------------------------------------------------- Compound 8 dimer 3.5 long axis 4.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.397395 -0.725509 -2.525120 2 6 0 -2.079447 -0.312653 -2.251662 3 6 0 -1.775172 1.080658 -2.272279 4 6 0 -2.802269 1.997804 -2.565325 5 6 0 -4.096748 1.565716 -2.832198 6 6 0 -4.395272 0.199507 -2.812021 7 1 0 -3.621348 -1.787558 -2.507588 8 1 0 -2.562210 3.056333 -2.578963 9 1 0 -4.872735 2.292305 -3.055772 10 1 0 -5.404979 -0.143208 -3.019818 11 6 0 -0.461838 1.554895 -2.003832 12 6 0 -1.080832 -1.282455 -1.961703 13 6 0 -0.245277 -2.131880 -1.716640 14 6 0 0.650056 1.993415 -1.778947 15 6 0 1.972198 2.452625 -1.507524 16 6 0 2.278654 3.821035 -1.526037 17 6 0 2.984653 1.519939 -1.216808 18 6 0 3.582910 4.257441 -1.257216 19 1 0 1.514717 4.557900 -1.747531 20 6 0 4.288686 1.953398 -0.947847 21 1 0 2.754041 0.462806 -1.201109 22 6 0 4.589769 3.332576 -0.968278 23 1 0 5.603531 3.648285 -0.757814 24 6 0 0.769598 -3.089022 -1.423794 25 6 0 0.468464 -4.468191 -1.403374 26 6 0 2.073668 -2.655626 -1.154821 27 6 0 1.475273 -5.393107 -1.114443 28 1 0 -0.545311 -4.783850 -1.613844 29 6 0 3.086083 -3.588383 -0.864109 30 1 0 2.304340 -1.598508 -1.170507 31 6 0 2.779545 -4.956770 -0.845613 32 1 0 3.543444 -5.693677 -0.624125 33 6 0 5.303511 0.996248 -0.655012 34 6 0 6.138881 0.146640 -0.409979 35 6 0 4.408296 -3.129341 -0.592660 36 6 0 5.520174 -2.690771 -0.367784 37 6 0 7.137606 -0.823008 -0.120001 38 6 0 6.833471 -2.216343 -0.099356 39 6 0 8.455515 -0.409988 0.153438 40 6 0 7.860686 -3.133362 0.193714 41 6 0 9.453496 -1.334881 0.440358 42 1 0 8.679345 0.652087 0.135872 43 6 0 9.155117 -2.701123 0.460568 44 1 0 7.620744 -4.191916 0.207381 45 1 0 10.463170 -0.992058 0.648141 46 1 0 9.931185 -3.427621 0.684157 47 8 0 3.766189 5.607686 -1.302605 48 8 0 1.291929 -6.743341 -1.069069 49 6 0 5.065956 6.138239 -1.040880 50 1 0 5.393129 5.842347 -0.033916 51 1 0 5.787020 5.730731 -1.763772 52 6 0 4.973493 7.649480 -1.159443 53 1 0 5.951861 8.102226 -0.965880 54 1 0 4.649023 7.938121 -2.164020 55 1 0 4.255695 8.049576 -0.436630 56 6 0 -0.007863 -7.273827 -1.330804 57 1 0 -0.728909 -6.866291 -0.607907 58 1 0 -0.335020 -6.977908 -2.337765 59 6 0 0.084523 -8.785074 -1.212256 60 1 0 0.408976 -9.073742 -0.207681 61 1 0 -0.893867 -9.237770 -1.405827 62 1 0 0.802303 -9.185199 -1.935072 63 6 0 -8.455614 0.410132 -0.153468 64 6 0 -7.137666 0.822988 0.119990 65 6 0 -6.833391 2.216299 0.099374 66 6 0 -7.860489 3.133444 -0.193673 67 6 0 -9.154968 2.701357 -0.460546 68 6 0 -9.453491 1.335148 -0.440369 69 1 0 -8.679567 -0.651917 -0.135935 70 1 0 -7.620429 4.191973 -0.207310 71 1 0 -9.930954 3.427946 -0.684120 72 1 0 -10.463198 0.992432 -0.648166 73 6 0 -5.520058 2.690536 0.367821 74 6 0 -6.139052 -0.146814 0.409949 75 6 0 -5.303496 -0.996239 0.655012 76 6 0 -4.408163 3.129055 0.592705 77 6 0 -3.086021 3.588266 0.864128 78 6 0 -2.779565 4.956676 0.845615 79 6 0 -2.073566 2.655580 1.154845 80 6 0 -1.475310 5.393082 1.114437 81 1 0 -3.543502 5.693540 0.624121 82 6 0 -0.769534 3.089039 1.423806 83 1 0 -2.304179 1.598447 1.170543 84 6 0 -0.468450 4.468217 1.403374 85 1 0 0.545312 4.783926 1.613838 86 6 0 -4.288622 -1.953381 0.947858 87 6 0 -4.589756 -3.332550 0.968279 88 6 0 -2.984552 -1.519986 1.216831 89 6 0 -3.582946 -4.257467 1.257209 90 1 0 -5.603531 -3.648210 0.757809 91 6 0 -1.972136 -2.452742 1.507544 92 1 0 -2.753879 -0.462867 1.201145 93 6 0 -2.278675 -3.821129 1.526039 94 1 0 -1.514776 -4.558036 1.747527 95 6 0 0.245291 2.131889 1.716640 96 6 0 1.080662 1.282280 1.961674 97 6 0 -0.649924 -1.993700 1.778993 98 6 0 0.461954 -1.555130 2.003868 99 6 0 2.079387 0.312633 2.251652 100 6 0 1.775252 -1.080702 2.272297 101 6 0 3.397296 0.725653 2.525090 102 6 0 2.802467 -1.997721 2.565366 103 6 0 4.395277 -0.199240 2.812011 104 1 0 3.621126 1.787728 2.507525 105 6 0 4.096897 -1.565482 2.832220 106 1 0 2.562525 -3.056275 2.579033 107 1 0 5.404950 0.143583 3.019793 108 1 0 4.872966 -2.291980 3.055810 109 8 0 -1.292031 6.743327 1.069048 110 8 0 -3.766290 -5.607701 1.302584 111 6 0 0.007736 7.273880 1.330773 112 1 0 0.334910 6.977988 2.337736 113 1 0 0.728801 6.866372 0.607880 114 6 0 -0.084727 8.785121 1.212209 115 1 0 0.893642 9.237867 1.405772 116 1 0 -0.409196 9.073761 0.207632 117 1 0 -0.802525 9.185217 1.935022 118 6 0 -5.066083 -6.138187 1.040849 119 1 0 -5.787128 -5.730650 1.763745 120 1 0 -5.393239 -5.842267 0.033888 121 6 0 -4.973696 -7.649433 1.159396 122 1 0 -4.649244 -7.938101 2.163972 123 1 0 -5.952086 -8.102130 0.965826 124 1 0 -4.255916 -8.049558 0.436581 --------------------------------------------------------------------- Compound 8 dimer 3.5 long axis 5.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.099388 -0.941073 -2.486471 2 6 0 -1.806197 -0.460643 -2.205298 3 6 0 -1.573816 0.946440 -2.226284 4 6 0 -2.644785 1.809178 -2.527396 5 6 0 -3.913593 1.310757 -2.801803 6 6 0 -4.141621 -0.068965 -2.781265 7 1 0 -3.268562 -2.013207 -2.468607 8 1 0 -2.459370 2.878630 -2.541257 9 1 0 -4.724443 1.996193 -3.031526 10 1 0 -5.131014 -0.463413 -2.994929 11 6 0 -0.288355 1.487926 -1.950252 12 6 0 -0.760945 -1.377437 -1.907368 13 6 0 0.115568 -2.182455 -1.655573 14 6 0 0.798054 1.983328 -1.719008 15 6 0 2.093065 2.510264 -1.439919 16 6 0 2.328890 3.892594 -1.458747 17 6 0 3.150225 1.631250 -1.141205 18 6 0 3.607227 4.395833 -1.182336 19 1 0 1.529532 4.588914 -1.686330 20 6 0 4.428490 2.131534 -0.864651 21 1 0 2.974159 0.563681 -1.125225 22 6 0 4.658409 3.524339 -0.885449 23 1 0 5.653223 3.892029 -0.669047 24 6 0 1.176388 -3.085766 -1.354673 25 6 0 0.946419 -4.478564 -1.333887 26 6 0 2.454694 -2.585543 -1.078107 27 6 0 1.997553 -5.350112 -1.037007 28 1 0 -0.048411 -4.846205 -1.550295 29 6 0 3.511818 -3.464629 -0.779397 30 1 0 2.630820 -1.517984 -1.094074 31 6 0 3.275910 -4.846941 -0.760588 32 1 0 4.075231 -5.543305 -0.533010 33 6 0 5.489261 1.228213 -0.563764 34 6 0 6.365599 0.423002 -0.311998 35 6 0 4.806908 -2.937858 -0.500281 36 6 0 5.893298 -2.442406 -0.269046 37 6 0 7.410953 -0.493631 -0.014049 38 6 0 7.178713 -1.900731 0.006966 39 6 0 8.704097 -0.013040 0.267104 40 6 0 8.249793 -2.763337 0.308101 41 6 0 9.746427 -0.885020 0.561918 42 1 0 8.873148 1.059114 0.249206 43 6 0 9.518545 -2.264767 0.582489 44 1 0 8.064497 -3.832808 0.321993 45 1 0 10.735782 -0.490466 0.775567 46 1 0 10.329471 -2.950108 0.812228 47 8 0 3.721148 5.753653 -1.228794 48 8 0 1.883567 -6.707924 -0.990564 49 6 0 4.990209 6.350674 -0.959664 50 1 0 5.325653 6.073332 0.049855 51 1 0 5.735918 5.979817 -1.677266 52 6 0 4.820955 7.855004 -1.081320 53 1 0 5.773488 8.357708 -0.882272 54 1 0 4.488569 8.125248 -2.088423 55 1 0 4.078890 8.218629 -0.363765 56 6 0 0.614477 -7.304880 -1.259704 57 1 0 -0.131215 -6.933993 -0.542098 58 1 0 0.279049 -7.027509 -2.269221 59 6 0 0.783655 -8.809220 -1.138064 60 1 0 1.116025 -9.079491 -0.130963 61 1 0 -0.168902 -9.311874 -1.337120 62 1 0 1.525704 -9.172873 -1.855622 63 6 0 -8.704204 0.013178 -0.267135 64 6 0 -7.411012 0.493609 0.014038 65 6 0 -7.178631 1.900691 -0.006947 66 6 0 -8.249600 2.763430 -0.308059 67 6 0 -9.518408 2.265009 -0.582467 68 6 0 -9.746436 0.885287 -0.561928 69 1 0 -8.873378 -1.058956 -0.249271 70 1 0 -8.064185 3.832882 -0.321921 71 1 0 -10.329258 2.950444 -0.812190 72 1 0 -10.735830 0.490839 -0.775593 73 6 0 -5.893170 2.442178 0.269084 74 6 0 -6.365761 -0.423185 0.311968 75 6 0 -5.489247 -1.228204 0.563763 76 6 0 -4.806761 2.937579 0.500328 77 6 0 -3.511751 3.464516 0.779417 78 6 0 -3.275925 4.846845 0.760590 79 6 0 -2.454590 2.585501 1.078131 80 6 0 -1.997589 5.350085 1.037000 81 1 0 -4.075283 5.543166 0.533006 82 6 0 -1.176325 3.085786 1.354685 83 1 0 -2.630656 1.517932 1.094111 84 6 0 -0.946407 4.478590 1.333887 85 1 0 0.048408 4.846280 1.550289 86 6 0 -4.428427 -2.131514 0.864663 87 6 0 -4.658397 -3.524313 0.885450 88 6 0 -3.150121 -1.631291 1.141229 89 6 0 -3.607262 -4.395860 1.182329 90 1 0 -5.653227 -3.891953 0.669042 91 6 0 -2.092997 -2.510378 1.439940 92 1 0 -2.973995 -0.563733 1.125262 93 6 0 -2.328906 -3.892689 1.458748 94 1 0 -1.529584 -4.589053 1.686326 95 6 0 -0.115554 2.182465 1.655573 96 6 0 0.760784 1.377254 1.907338 97 6 0 -0.797907 -1.983606 1.719055 98 6 0 0.288483 -1.488155 1.950290 99 6 0 1.806138 0.460620 2.205287 100 6 0 1.573898 -0.946480 2.226302 101 6 0 3.099282 0.941212 2.486440 102 6 0 2.644978 -1.809086 2.527437 103 6 0 4.141612 0.069231 2.781254 104 1 0 3.268333 2.013365 2.468542 105 6 0 3.913730 -1.310516 2.801826 106 1 0 2.459681 -2.878556 2.541330 107 1 0 5.130967 0.463785 2.994903 108 1 0 4.724656 -1.995857 3.031565 109 8 0 -1.883667 6.707905 0.990543 110 8 0 -3.721248 -5.753673 1.228772 111 6 0 -0.614606 7.304926 1.259673 112 1 0 -0.279163 7.027583 2.269192 113 1 0 0.131103 6.934068 0.542070 114 6 0 -0.783860 8.809256 1.138016 115 1 0 0.168673 9.311959 1.337064 116 1 0 -1.116246 9.079499 0.130913 117 1 0 -1.525925 9.172880 1.855572 118 6 0 -4.990338 -6.350629 0.959632 119 1 0 -5.736030 -5.979742 1.677238 120 1 0 -5.325766 -6.073257 -0.049885 121 6 0 -4.821161 -7.854968 1.081272 122 1 0 -4.488790 -8.125240 2.088374 123 1 0 -5.773717 -8.357623 0.882216 124 1 0 -4.079111 -8.218622 0.363714 --------------------------------------------------------------------- Compound 8 dimer 3.5 long axis 5.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814089 -1.078701 -2.438475 2 6 0 -1.539323 -0.554007 -2.152321 3 6 0 -1.355254 0.860204 -2.173476 4 6 0 -2.453917 1.685498 -2.479727 5 6 0 -3.703726 1.143666 -2.758999 6 6 0 -3.884380 -0.243052 -2.738296 7 1 0 -2.946463 -2.155995 -2.420449 8 1 0 -2.305236 2.760672 -2.493680 9 1 0 -4.536641 1.800732 -2.992640 10 1 0 -4.858761 -0.671348 -2.955749 11 6 0 -0.090287 1.445649 -1.892545 12 6 0 -0.464495 -1.434210 -1.849315 13 6 0 0.438055 -2.208521 -1.593233 14 6 0 0.977516 1.978178 -1.657191 15 6 0 2.252513 2.549411 -1.373151 16 6 0 2.440864 3.939004 -1.392113 17 6 0 3.337944 1.707376 -1.069342 18 6 0 3.700022 4.485980 -1.110802 19 1 0 1.619051 4.607344 -1.623575 20 6 0 4.597131 2.251396 -0.787885 21 1 0 3.198534 0.634406 -1.053232 22 6 0 4.779227 3.651254 -0.808851 23 1 0 5.759932 4.052995 -0.588616 24 6 0 1.527968 -3.074712 -1.287203 25 6 0 1.345820 -4.474565 -1.266249 26 6 0 2.787197 -2.530751 -1.005734 27 6 0 2.424980 -5.309346 -0.964305 28 1 0 0.365098 -4.876257 -1.486490 29 6 0 3.872594 -3.372860 -0.701928 30 1 0 2.926669 -1.457790 -1.021830 31 6 0 3.684160 -4.762438 -0.682985 32 1 0 4.505939 -5.430822 -0.451529 33 6 0 5.686995 1.385193 -0.481867 34 6 0 6.589376 0.610683 -0.225817 35 6 0 5.147676 -2.801789 -0.417862 36 6 0 6.215458 -2.269211 -0.182517 37 6 0 7.664301 -0.269355 0.077210 38 6 0 7.480374 -1.683579 0.098394 39 6 0 8.939014 0.255498 0.363343 40 6 0 8.579143 -2.508737 0.404670 41 6 0 10.009398 -0.580019 0.663185 42 1 0 9.071265 1.332807 0.345283 43 6 0 9.828891 -1.966758 0.683922 44 1 0 8.430581 -3.583925 0.418654 45 1 0 10.983737 -0.151619 0.880623 46 1 0 10.661879 -2.623726 0.917579 47 8 0 3.767497 5.846878 -1.157881 48 8 0 2.357440 -6.670239 -0.917241 49 6 0 5.014198 6.487257 -0.883965 50 1 0 5.354737 6.222254 0.127162 51 1 0 5.775180 6.141722 -1.598165 52 6 0 4.793957 7.984815 -1.007535 53 1 0 5.727847 8.520029 -0.804939 54 1 0 4.456707 8.242830 -2.016227 55 1 0 4.036865 8.323247 -0.293361 56 6 0 1.110707 -7.310554 -1.191168 57 1 0 0.349742 -6.964988 -0.476964 58 1 0 0.770183 -7.045521 -2.202292 59 6 0 1.330873 -8.808124 -1.067614 60 1 0 1.668108 -9.066168 -0.058923 61 1 0 0.396957 -9.343290 -1.270219 62 1 0 2.087950 -9.146586 -1.781791 63 6 0 -8.939125 -0.255363 -0.363375 64 6 0 -7.664359 0.269330 -0.077221 65 6 0 -7.480290 1.683542 -0.098375 66 6 0 -8.578954 2.508836 -0.404627 67 6 0 -9.828762 1.967003 -0.683899 68 6 0 -10.009416 0.580286 -0.663196 69 1 0 -9.071499 -1.332657 -0.345349 70 1 0 -8.430273 3.584009 -0.418580 71 1 0 -10.661678 2.624070 -0.917539 72 1 0 -10.983797 0.151990 -0.880649 73 6 0 -6.215323 2.268986 0.182555 74 6 0 -6.589531 -0.610872 0.225786 75 6 0 -5.686981 -1.385183 0.481867 76 6 0 -5.147521 2.801516 0.417910 77 6 0 -3.872523 3.372749 0.701949 78 6 0 -3.684172 4.762342 0.682987 79 6 0 -2.787092 2.530713 1.005758 80 6 0 -2.425015 5.309318 0.964298 81 1 0 -4.505985 5.430682 0.451525 82 6 0 -1.527905 3.074734 1.287215 83 1 0 -2.926503 1.457744 1.021868 84 6 0 -1.345809 4.474592 1.266250 85 1 0 -0.365104 4.876332 1.486484 86 6 0 -4.597069 -2.251374 0.787898 87 6 0 -4.779216 -3.651227 0.808851 88 6 0 -3.337839 -1.707413 1.069366 89 6 0 -3.700056 -4.486008 1.110795 90 1 0 -5.759938 -4.052920 0.588610 91 6 0 -2.252442 -2.549523 1.373172 92 1 0 -3.198368 -0.634452 1.053270 93 6 0 -2.440876 -3.939100 1.392115 94 1 0 -1.619098 -4.607485 1.623571 95 6 0 -0.438042 2.208531 1.593233 96 6 0 0.464340 1.434021 1.849284 97 6 0 -0.977360 -1.978452 1.657238 98 6 0 0.090422 -1.445873 1.892583 99 6 0 1.539265 0.553983 2.152310 100 6 0 1.355338 -0.860241 2.173495 101 6 0 2.813978 1.078836 2.438443 102 6 0 2.454107 -1.685399 2.479770 103 6 0 3.884362 0.243318 2.738285 104 1 0 2.946228 2.156145 2.420383 105 6 0 3.703854 -1.143420 2.759022 106 1 0 2.305545 -2.760587 2.493754 107 1 0 4.858701 0.671719 2.955723 108 1 0 4.536843 -1.800388 2.992679 109 8 0 -2.357539 6.670216 0.917220 110 8 0 -3.767596 -5.846901 1.157859 111 6 0 -1.110838 7.310595 1.191136 112 1 0 -0.770299 7.045592 2.202262 113 1 0 -0.349856 6.965060 0.476935 114 6 0 -1.331080 8.808153 1.067565 115 1 0 -0.397189 9.343366 1.270162 116 1 0 -1.668329 9.066168 0.058873 117 1 0 -2.088172 9.146584 1.781740 118 6 0 -5.014329 -6.487216 0.883932 119 1 0 -5.775295 -6.141651 1.598137 120 1 0 -5.354853 -6.222183 -0.127192 121 6 0 -4.794163 -7.984786 1.007486 122 1 0 -4.456928 -8.242830 2.016177 123 1 0 -5.728079 -8.519952 0.804881 124 1 0 -4.037086 -8.323248 0.293309 --------------------------------------------------------------------- Compound 8 dimer 3.5 long axis 6.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540432 1.171090 -2.383922 2 6 0 1.279314 0.615815 -2.095017 3 6 0 1.129265 -0.802409 -2.116185 4 6 0 2.246756 -1.600962 -2.425199 5 6 0 3.482527 -1.029154 -2.707160 6 6 0 3.629823 0.361502 -2.686444 7 1 0 2.646898 2.251252 -2.365869 8 1 0 2.123946 -2.679397 -2.439142 9 1 0 4.330468 -1.665938 -2.942904 10 1 0 4.593119 0.813165 -2.905992 11 6 0 -0.120608 -1.418181 -1.832544 12 6 0 0.184323 1.469834 -1.789286 13 6 0 -0.736000 2.222148 -1.530905 14 6 0 -1.174751 -1.976299 -1.594913 15 6 0 -2.434986 -2.578105 -1.308137 16 6 0 -2.589903 -3.971822 -1.327094 17 6 0 -3.539656 -1.762497 -1.001590 18 6 0 -3.834892 -4.548996 -1.043074 19 1 0 -1.752785 -4.620143 -1.560638 20 6 0 -4.784746 -2.336718 -0.717424 21 1 0 -3.426057 -0.686489 -0.985470 22 6 0 -4.933168 -3.740545 -0.738402 23 1 0 -5.903419 -4.165814 -0.516050 24 6 0 -1.845727 3.061796 -1.222120 25 6 0 -1.697254 4.465620 -1.201153 26 6 0 -3.090860 2.487634 -0.937942 27 6 0 -2.795485 5.274127 -0.896489 28 1 0 -0.726984 4.890841 -1.423512 29 6 0 -4.195499 3.303317 -0.631398 30 1 0 -3.204521 1.411633 -0.954047 31 6 0 -4.040498 4.697019 -0.612460 32 1 0 -4.877583 5.345386 -0.378922 33 6 0 -5.894424 -1.497057 -0.408651 34 6 0 -6.814584 -0.744540 -0.150301 35 6 0 -5.455822 2.701670 -0.344594 36 6 0 -6.509944 2.143503 -0.106973 37 6 0 -7.909667 0.109312 0.155450 38 6 0 -7.759760 1.527546 0.176648 39 6 0 -9.170729 -0.446121 0.444334 40 6 0 -8.877354 2.325959 0.485686 41 6 0 -10.260209 0.363333 0.746877 42 1 0 -9.277071 -1.526295 0.426246 43 6 0 -10.113061 1.754007 0.767627 44 1 0 -8.754664 3.404406 0.499660 45 1 0 -11.223462 -0.088433 0.966409 46 1 0 -10.961072 2.390691 1.003388 47 8 0 -3.869723 -5.911111 -1.090416 48 8 0 -2.760589 6.636239 -0.849162 49 6 0 -5.100030 -6.581361 -0.813848 50 1 0 -5.444526 -6.324880 0.198135 51 1 0 -5.870738 -6.254050 -1.526202 52 6 0 -4.844117 -8.073157 -0.938381 53 1 0 -5.764398 -8.630729 -0.733815 54 1 0 -4.503072 -8.322732 -1.947920 55 1 0 -4.077469 -8.393460 -0.226042 56 6 0 -1.530249 7.306425 -1.125741 57 1 0 -0.759557 6.979083 -0.413383 58 1 0 -1.185767 7.049913 -2.137721 59 6 0 -1.786087 8.798235 -1.001225 60 1 0 -2.127118 9.047839 0.008313 61 1 0 -0.865780 9.355760 -1.205799 62 1 0 -2.552720 9.118568 -1.713567 63 6 0 9.170843 0.445989 -0.444366 64 6 0 7.909725 -0.109286 -0.155461 65 6 0 7.759676 -1.527511 -0.176629 66 6 0 8.877167 -2.326063 -0.485643 67 6 0 10.112938 -1.754256 -0.767604 68 6 0 10.260234 -0.363599 -0.746888 69 1 0 9.277309 1.526151 -0.426313 70 1 0 8.754357 -3.404498 -0.499586 71 1 0 10.960879 -2.391039 -1.003348 72 1 0 11.223530 0.088064 -0.966436 73 6 0 6.509803 -2.143282 0.107012 74 6 0 6.814734 0.744733 0.150270 75 6 0 5.894411 1.497047 0.408651 76 6 0 5.455660 -2.701401 0.344643 77 6 0 4.195425 -3.303207 0.631419 78 6 0 4.040508 -4.696923 0.612462 79 6 0 3.090755 -2.487599 0.937966 80 6 0 2.795519 -5.274098 0.896482 81 1 0 4.877626 -5.345244 0.378918 82 6 0 1.845665 -3.061820 1.222132 83 1 0 3.204354 -1.411591 0.954086 84 6 0 1.697243 -4.465647 1.201154 85 1 0 0.726992 -4.890916 1.423506 86 6 0 4.784684 2.336694 0.717436 87 6 0 4.933157 3.740518 0.738403 88 6 0 3.539551 1.762532 1.001614 89 6 0 3.834926 4.549026 1.043067 90 1 0 5.903427 4.165739 0.516044 91 6 0 2.434912 2.578215 1.308158 92 1 0 3.425890 0.686532 0.985509 93 6 0 2.589913 3.971918 1.327096 94 1 0 1.752828 4.620285 1.560634 95 6 0 0.735987 -2.222159 1.530905 96 6 0 -0.184173 -1.469642 1.789255 97 6 0 1.174589 1.976569 1.594962 98 6 0 0.120467 1.418402 1.832583 99 6 0 -1.279256 -0.615789 2.095006 100 6 0 -1.129349 0.802444 2.116204 101 6 0 -2.540318 -1.171223 2.383891 102 6 0 -2.246943 1.600858 2.425242 103 6 0 -3.629798 -0.361768 2.686433 104 1 0 -2.646660 -2.251397 2.365802 105 6 0 -3.482650 1.028906 2.707183 106 1 0 -2.124253 2.679305 2.439216 107 1 0 -4.593051 -0.813534 2.905965 108 1 0 -4.330661 1.665590 2.942944 109 8 0 2.760688 -6.636213 0.849140 110 8 0 3.869822 5.911137 1.090394 111 6 0 1.530381 -7.306463 1.125708 112 1 0 1.185885 -7.049981 2.137691 113 1 0 0.759673 -6.979151 0.413354 114 6 0 1.786294 -8.798259 1.001175 115 1 0 0.866013 -9.355831 1.205741 116 1 0 2.127339 -9.047834 -0.008364 117 1 0 2.552942 -9.118562 1.713514 118 6 0 5.100162 6.581323 0.813815 119 1 0 5.870854 6.253981 1.526173 120 1 0 5.444644 6.324812 -0.198165 121 6 0 4.844324 8.073133 0.938331 122 1 0 4.503293 8.322737 1.947869 123 1 0 5.764631 8.630658 0.733757 124 1 0 4.077691 8.393467 0.225989 ---------------------------------------------------------------------