data_2 _audit_creation_date 2008-09-26 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 17.1100 _cell_length_b 7.9752 _cell_length_c 16.4633 _cell_angle_alpha 90.0000 _cell_angle_beta 121.3000 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy C1 C 0.16164 0.23720 0.01354 0.00000 Uiso 1.00 C2 C 0.34113 -0.26276 -0.00863 0.00000 Uiso 1.00 C3 C -0.16021 -0.24408 -0.00921 0.00000 Uiso 1.00 C4 C -0.34705 0.25539 0.00050 0.00000 Uiso 1.00 C5 C 0.17233 0.35938 -0.05329 0.00000 Uiso 1.00 C6 C 0.33038 -0.14072 0.05823 0.00000 Uiso 1.00 C7 C -0.17365 -0.36781 0.05527 0.00000 Uiso 1.00 C8 C -0.33406 0.13090 -0.06397 0.00000 Uiso 1.00 C9 C 0.25627 0.47649 -0.00002 0.00000 Uiso 1.00 C10 C 0.24632 -0.02370 0.00524 0.00000 Uiso 1.00 C11 C -0.25609 -0.48703 -0.00195 0.00000 Uiso 1.00 C12 C -0.25089 0.01335 -0.00681 0.00000 Uiso 1.00 C13 C 0.26461 0.60641 -0.06489 0.00000 Uiso 1.00 C14 C 0.23781 0.10604 0.07009 0.00000 Uiso 1.00 C15 C -0.27005 -0.61566 0.05971 0.00000 Uiso 1.00 C16 C -0.23637 -0.11380 -0.06863 0.00000 Uiso 1.00 C17 C 0.08494 0.46148 -0.10959 0.00000 Uiso 1.00 C18 C 0.41726 -0.03755 0.11511 0.00000 Uiso 1.00 C19 C -0.08554 -0.46667 0.11615 0.00000 Uiso 1.00 C20 C -0.42149 0.02969 -0.12391 0.00000 Uiso 1.00 C21 C 0.05851 0.57641 -0.06376 0.00000 Uiso 1.00 C22 C 0.44510 0.07649 0.07012 0.00000 Uiso 1.00 C23 C -0.05322 -0.57933 0.07473 0.00000 Uiso 1.00 C24 C -0.45215 -0.08445 -0.08154 0.00000 Uiso 1.00 C25 C -0.01927 0.67560 -0.11552 0.00000 Uiso 1.00 C26 C 0.52148 0.17852 0.12296 0.00000 Uiso 1.00 C27 C 0.02561 -0.67407 0.13049 0.00000 Uiso 1.00 C28 C -0.52984 -0.18240 -0.13655 0.00000 Uiso 1.00 C29 C -0.07349 0.65921 -0.21418 0.00000 Uiso 1.00 C30 C 0.57258 0.16728 0.22202 0.00000 Uiso 1.00 C31 C 0.07505 -0.65669 0.22929 0.00000 Uiso 1.00 C32 C -0.57980 -0.16707 -0.23549 0.00000 Uiso 1.00 C33 C -0.04868 0.54411 -0.26063 0.00000 Uiso 1.00 C34 C 0.54628 0.05284 0.26738 0.00000 Uiso 1.00 C35 C 0.04411 -0.54434 0.27134 0.00000 Uiso 1.00 C36 C -0.55073 -0.05289 -0.27848 0.00000 Uiso 1.00 C37 C 0.02999 0.44664 -0.20856 0.00000 Uiso 1.00 C38 C 0.46935 -0.04821 0.21435 0.00000 Uiso 1.00 C39 C -0.03529 -0.45039 0.21531 0.00000 Uiso 1.00 C40 C -0.47235 0.04415 -0.22313 0.00000 Uiso 1.00 C41 C 0.27897 0.52366 -0.13975 0.00000 Uiso 1.00 C42 C 0.22197 0.02448 0.14425 0.00000 Uiso 1.00 C43 C -0.28874 -0.52982 0.13079 0.00000 Uiso 1.00 C44 C -0.21486 -0.02685 -0.13744 0.00000 Uiso 1.00 C45 C 0.35298 0.41555 -0.11466 0.00000 Uiso 1.00 C46 C 0.14698 -0.08164 0.11814 0.00000 Uiso 1.00 C47 C -0.36306 -0.42023 0.10090 0.00000 Uiso 1.00 C48 C -0.13841 0.07852 -0.10449 0.00000 Uiso 1.00 C49 C 0.36651 0.34383 -0.18391 0.00000 Uiso 1.00 C50 C 0.13118 -0.15052 0.18643 0.00000 Uiso 1.00 C51 C -0.38039 -0.34411 0.16645 0.00000 Uiso 1.00 C52 C -0.11673 0.15208 -0.16744 0.00000 Uiso 1.00 C53 C 0.30621 0.37959 -0.28002 0.00000 Uiso 1.00 C54 C 0.19016 -0.11374 0.28266 0.00000 Uiso 1.00 C55 C -0.32382 -0.37734 0.26348 0.00000 Uiso 1.00 C56 C -0.17102 0.12053 -0.26507 0.00000 Uiso 1.00 C57 C 0.23248 0.48696 -0.30610 0.00000 Uiso 1.00 C58 C 0.26498 -0.00870 0.30978 0.00000 Uiso 1.00 C59 C -0.24988 -0.48628 0.29436 0.00000 Uiso 1.00 C60 C -0.24777 0.01740 -0.29915 0.00000 Uiso 1.00 C61 C 0.21917 0.55772 -0.23649 0.00000 Uiso 1.00 C62 C 0.28053 0.05922 0.24112 0.00000 Uiso 1.00 C63 C -0.23262 -0.56113 0.22840 0.00000 Uiso 1.00 C64 C -0.26936 -0.05441 -0.23566 0.00000 Uiso 1.00 C65 C -0.43515 -0.35305 -0.40452 0.00000 Uiso 1.00 C66 C -0.05094 0.14939 0.40385 0.00000 Uiso 1.00 C67 C 0.45952 0.36292 0.40481 0.00000 Uiso 1.00 C68 C 0.03379 -0.14369 -0.40088 0.00000 Uiso 1.00 C69 C -0.48909 -0.23909 -0.47804 0.00000 Uiso 1.00 C70 C 0.00684 0.25636 0.48083 0.00000 Uiso 1.00 C71 C 0.51932 0.25341 0.47948 0.00000 Uiso 1.00 C72 C -0.02816 -0.24856 -0.47695 0.00000 Uiso 1.00 C73 C -0.35206 -0.41121 -0.39568 0.00000 Uiso 1.00 C74 C -0.13603 0.09776 0.39188 0.00000 Uiso 1.00 C75 C 0.37670 0.41496 0.39794 0.00000 Uiso 1.00 C76 C 0.11678 -0.09347 -0.39437 0.00000 Uiso 1.00 C77 C -0.31787 -0.36124 -0.45718 0.00000 Uiso 1.00 C78 C -0.16265 0.15612 0.45609 0.00000 Uiso 1.00 C79 C 0.35485 0.35797 0.46613 0.00000 Uiso 1.00 C80 C 0.13695 -0.14885 -0.46400 0.00000 Uiso 1.00 N81 N -0.29802 -0.51909 -0.32481 0.00000 Uiso 1.00 N82 N -0.19690 -0.00299 0.32034 0.00000 Uiso 1.00 N83 N 0.31409 0.51707 0.32875 0.00000 Uiso 1.00 N84 N 0.18085 0.00571 -0.32433 0.00000 Uiso 1.00 C85 C -0.31626 -0.57676 -0.26040 0.00000 Uiso 1.00 C86 C -0.17642 -0.05411 0.25746 0.00000 Uiso 1.00 C87 C 0.33098 0.56991 0.26343 0.00000 Uiso 1.00 C88 C 0.16533 0.05753 -0.25793 0.00000 Uiso 1.00 C89 C -0.39636 -0.52257 -0.26503 0.00000 Uiso 1.00 C90 C -0.09427 -0.00939 0.26168 0.00000 Uiso 1.00 C91 C 0.41079 0.52526 0.26284 0.00000 Uiso 1.00 C92 C 0.08563 0.01438 -0.25672 0.00000 Uiso 1.00 C93 C -0.45545 -0.41469 -0.33670 0.00000 Uiso 1.00 C94 C -0.03117 0.08941 0.33539 0.00000 Uiso 1.00 C95 C 0.47543 0.42438 0.33389 0.00000 Uiso 1.00 C96 C 0.01967 -0.08387 -0.32841 0.00000 Uiso 1.00 C97 C -0.37542 -0.24213 -0.52720 0.00000 Uiso 1.00 C98 C -0.10689 0.26521 0.52821 0.00000 Uiso 1.00 C99 C 0.41357 0.24997 0.53733 0.00000 Uiso 1.00 C100 C 0.07640 -0.25296 -0.53634 0.00000 Uiso 1.00 C101 C -0.45734 -0.18599 -0.53638 0.00000 Uiso 1.00 C102 C -0.02169 0.31327 0.54040 0.00000 Uiso 1.00 C103 C 0.49539 0.19733 0.54287 0.00000 Uiso 1.00 C104 C -0.00596 -0.30223 -0.54213 0.00000 Uiso 1.00 H105 H -0.55351 -0.19453 -0.48845 0.00000 Uiso 1.00 H106 H 0.07267 0.29367 0.49177 0.00000 Uiso 1.00 H107 H 0.58277 0.21397 0.48524 0.00000 Uiso 1.00 H108 H -0.09186 -0.28604 -0.48256 0.00000 Uiso 1.00 O109 O -0.24362 -0.42295 -0.44307 0.00000 Uiso 1.00 O110 O -0.24391 0.10293 0.44214 0.00000 Uiso 1.00 O111 O 0.27595 0.41254 0.45749 0.00000 Uiso 1.00 O112 O 0.21590 -0.09531 -0.45596 0.00000 Uiso 1.00 H113 H 0.09625 0.17073 -0.02884 0.00000 Uiso 1.00 H114 H 0.40652 -0.32919 0.03371 0.00000 Uiso 1.00 H115 H -0.09570 -0.17655 0.03559 0.00000 Uiso 1.00 H116 H -0.41146 0.32347 -0.04408 0.00000 Uiso 1.00 H117 H 0.15464 0.31248 0.06511 0.00000 Uiso 1.00 H118 H 0.34795 -0.18766 -0.06039 0.00000 Uiso 1.00 H119 H -0.14964 -0.31826 -0.05877 0.00000 Uiso 1.00 H120 H -0.35728 0.18164 0.05042 0.00000 Uiso 1.00 H121 H 0.18066 0.28650 -0.10467 0.00000 Uiso 1.00 H122 H 0.32192 -0.21409 0.10938 0.00000 Uiso 1.00 H123 H -0.18620 -0.29591 0.10408 0.00000 Uiso 1.00 H124 H -0.32236 0.20264 -0.11350 0.00000 Uiso 1.00 H125 H 0.31880 0.40082 0.03674 0.00000 Uiso 1.00 H126 H 0.18382 -0.09943 -0.03161 0.00000 Uiso 1.00 H127 H -0.31848 -0.41206 -0.04308 0.00000 Uiso 1.00 H128 H -0.18888 0.08914 0.03438 0.00000 Uiso 1.00 H129 H 0.25179 0.54284 0.05574 0.00000 Uiso 1.00 H130 H 0.25079 0.04316 -0.05038 0.00000 Uiso 1.00 H131 H -0.24631 -0.55432 -0.05411 0.00000 Uiso 1.00 H132 H -0.26004 -0.05504 0.04539 0.00000 Uiso 1.00 H133 H 0.19965 0.67421 -0.10362 0.00000 Uiso 1.00 H134 H 0.30284 0.17348 0.10932 0.00000 Uiso 1.00 H135 H -0.20598 -0.68513 0.10149 0.00000 Uiso 1.00 H136 H -0.30065 -0.18199 -0.11202 0.00000 Uiso 1.00 H137 H 0.09973 0.59090 0.01291 0.00000 Uiso 1.00 H138 H 0.40608 0.08786 -0.00680 0.00000 Uiso 1.00 H139 H -0.09027 -0.59458 -0.00197 0.00000 Uiso 1.00 H140 H -0.41445 -0.09879 -0.00478 0.00000 Uiso 1.00 H141 H -0.03758 0.76638 -0.07914 0.00000 Uiso 1.00 H142 H 0.54124 0.26839 0.08742 0.00000 Uiso 1.00 H143 H 0.04878 -0.76230 0.09730 0.00000 Uiso 1.00 H144 H -0.55178 -0.27168 -0.10269 0.00000 Uiso 1.00 H145 H -0.13394 0.73635 -0.25492 0.00000 Uiso 1.00 H146 H 0.63176 0.24712 0.26284 0.00000 Uiso 1.00 H147 H 0.13648 -0.73023 0.27252 0.00000 Uiso 1.00 H148 H -0.64039 -0.24300 -0.27805 0.00000 Uiso 1.00 H149 H -0.09105 0.53369 -0.33728 0.00000 Uiso 1.00 H150 H 0.58420 0.04508 0.34438 0.00000 Uiso 1.00 H151 H 0.08092 -0.53235 0.34823 0.00000 Uiso 1.00 H152 H -0.58842 -0.04135 -0.35543 0.00000 Uiso 1.00 H153 H 0.04945 0.35868 -0.24533 0.00000 Uiso 1.00 H154 H 0.44872 -0.13504 0.25053 0.00000 Uiso 1.00 H155 H -0.05913 -0.36424 0.24893 0.00000 Uiso 1.00 H156 H -0.44982 0.13153 -0.25743 0.00000 Uiso 1.00 H157 H 0.40057 0.38692 -0.04026 0.00000 Uiso 1.00 H158 H 0.10042 -0.11090 0.04361 0.00000 Uiso 1.00 H159 H -0.40794 -0.39418 0.02566 0.00000 Uiso 1.00 H160 H -0.09490 0.10241 -0.02878 0.00000 Uiso 1.00 H161 H 0.42353 0.25895 -0.16317 0.00000 Uiso 1.00 H162 H 0.07343 -0.23392 0.16487 0.00000 Uiso 1.00 H163 H -0.43751 -0.25813 0.14232 0.00000 Uiso 1.00 H164 H -0.05766 0.23394 -0.14078 0.00000 Uiso 1.00 H165 H 0.31610 0.32426 -0.33430 0.00000 Uiso 1.00 H166 H 0.17846 -0.16646 0.33627 0.00000 Uiso 1.00 H167 H -0.33721 -0.31914 0.31460 0.00000 Uiso 1.00 H168 H -0.15300 0.17413 -0.31389 0.00000 Uiso 1.00 H169 H 0.18535 0.51640 -0.38050 0.00000 Uiso 1.00 H170 H 0.31118 0.02111 0.38431 0.00000 Uiso 1.00 H171 H -0.20617 -0.51371 0.36961 0.00000 Uiso 1.00 H172 H -0.28999 -0.00933 -0.37466 0.00000 Uiso 1.00 H173 H 0.16163 0.64124 -0.25756 0.00000 Uiso 1.00 H174 H 0.33880 0.14121 0.26301 0.00000 Uiso 1.00 H175 H -0.17499 -0.64588 0.25291 0.00000 Uiso 1.00 H176 H -0.32904 -0.13453 -0.26273 0.00000 Uiso 1.00 H177 H -0.26756 -0.66355 -0.20800 0.00000 Uiso 1.00 H178 H -0.22620 -0.13541 0.20129 0.00000 Uiso 1.00 H179 H 0.28007 0.65254 0.20919 0.00000 Uiso 1.00 H180 H 0.21729 0.13810 -0.20327 0.00000 Uiso 1.00 H181 H -0.41197 -0.56767 -0.21299 0.00000 Uiso 1.00 H182 H -0.08099 -0.05494 0.20789 0.00000 Uiso 1.00 H183 H 0.42098 0.57153 0.20712 0.00000 Uiso 1.00 H184 H 0.07676 0.05960 -0.19992 0.00000 Uiso 1.00 H185 H -0.51774 -0.37424 -0.34030 0.00000 Uiso 1.00 H186 H 0.03297 0.12308 0.34110 0.00000 Uiso 1.00 H187 H 0.53774 0.39045 0.33578 0.00000 Uiso 1.00 H188 H -0.04244 -0.11747 -0.32973 0.00000 Uiso 1.00 H189 H -0.35349 -0.19429 -0.57382 0.00000 Uiso 1.00 H190 H -0.13041 0.31603 0.57287 0.00000 Uiso 1.00 H191 H 0.39635 0.20647 0.58848 0.00000 Uiso 1.00 H192 H 0.09187 -0.29396 -0.58922 0.00000 Uiso 1.00 H193 H -0.49841 -0.09576 -0.59179 0.00000 Uiso 1.00 H194 H 0.02212 0.39728 0.59820 0.00000 Uiso 1.00 H195 H 0.54035 0.11101 0.59870 0.00000 Uiso 1.00 H196 H -0.05300 -0.38309 -0.60004 0.00000 Uiso 1.00 H197 H -0.24081 -0.55384 -0.32592 0.00000 Uiso 1.00 H198 H -0.26854 0.02935 0.38609 0.00000 Uiso 1.00 H199 H 0.24894 0.48652 0.40144 0.00000 Uiso 1.00 H200 H 0.24385 -0.02311 -0.39917 0.00000 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 C5 1.550 . C1 C14 1.549 . C1 H113 1.099 . C1 H117 1.096 . C2 C6 1.550 . C2 C13 1.549 1_545 C2 H114 1.099 . C2 H118 1.096 . C3 C7 1.551 . C3 C16 1.552 . C3 H115 1.098 . C3 H119 1.096 . C4 C8 1.551 . C4 C15 1.552 1_565 C4 H116 1.099 . C4 H120 1.096 . C5 C9 1.548 . C5 C17 1.522 . C5 H121 1.095 . C6 C10 1.548 . C6 C18 1.522 . C6 H122 1.095 . C7 C11 1.549 . C7 C19 1.526 . C7 H123 1.095 . C8 C12 1.549 . C8 C20 1.526 . C8 H124 1.096 . C9 C13 1.547 . C9 H125 1.097 . C9 H129 1.096 . C10 C14 1.547 . C10 H126 1.097 . C10 H130 1.096 . C11 C15 1.547 . C11 H127 1.097 . C11 H131 1.097 . C12 C16 1.545 . C12 H128 1.097 . C12 H132 1.096 . C13 C2 1.549 1_565 C13 C41 1.526 . C13 H133 1.094 . C14 C42 1.527 . C14 H134 1.094 . C15 C4 1.552 1_545 C15 C43 1.526 . C15 H135 1.095 . C16 C44 1.527 . C16 H136 1.095 . C17 C21 1.403 . C17 C37 1.400 . C18 C22 1.403 . C18 C38 1.399 . C19 C23 1.403 . C19 C39 1.401 . C20 C24 1.404 . C20 C40 1.401 . C21 C25 1.395 . C21 H137 1.086 . C22 C26 1.395 . C22 H138 1.086 . C23 C27 1.395 . C23 H139 1.086 . C24 C28 1.395 . C24 H140 1.086 . C25 C29 1.397 . C25 H141 1.084 . C26 C30 1.397 . C26 H142 1.084 . C27 C31 1.397 . C27 H143 1.084 . C28 C32 1.397 . C28 H144 1.084 . C29 C33 1.395 . C29 H145 1.085 . C30 C34 1.394 . C30 H146 1.084 . C31 C35 1.394 . C31 H147 1.085 . C32 C36 1.394 . C32 H148 1.085 . C33 C37 1.397 . C33 H149 1.084 . C34 C38 1.397 . C34 H150 1.085 . C35 C39 1.399 . C35 H151 1.086 . C36 C40 1.399 . C36 H152 1.086 . C37 H153 1.086 . C38 H154 1.085 . C39 H155 1.086 . C40 H156 1.086 . C41 C45 1.405 . C41 C61 1.401 . C42 C46 1.405 . C42 C62 1.401 . C43 C47 1.404 . C43 C63 1.401 . C44 C48 1.405 . C44 C64 1.402 . C45 C49 1.398 . C45 H157 1.086 . C46 C50 1.398 . C46 H158 1.086 . C47 C51 1.398 . C47 H159 1.086 . C48 C52 1.398 . C48 H160 1.086 . C49 C53 1.397 . C49 H161 1.086 . C50 C54 1.398 . C50 H162 1.086 . C51 C55 1.397 . C51 H163 1.086 . C52 C56 1.399 . C52 H164 1.086 . C53 C57 1.395 . C53 H165 1.086 . C54 C58 1.395 . C54 H166 1.086 . C55 C59 1.395 . C55 H167 1.085 . C56 C60 1.397 . C56 H168 1.087 . C57 C61 1.398 . C57 H169 1.086 . C58 C62 1.398 . C58 H170 1.086 . C59 C63 1.399 . C59 H171 1.086 . C60 C64 1.399 . C60 H172 1.086 . C61 H173 1.086 . C62 H174 1.085 . C63 H175 1.086 . C64 H176 1.085 . C65 C69 1.408 . C65 C73 1.429 . C65 C93 1.418 . C66 C70 1.418 . C66 C74 1.425 . C66 C94 1.418 . C67 C71 1.419 . C67 C75 1.424 . C67 C95 1.417 . C68 C72 1.419 . C68 C76 1.425 . C68 C96 1.417 . C69 C101 1.392 . C69 H105 1.084 . C70 C102 1.380 . C70 H106 1.086 . C71 C103 1.379 . C71 H107 1.086 . C72 C104 1.379 . C72 H108 1.087 . C73 C77 1.464 . C73 N81 1.355 . C74 C78 1.429 . C74 N82 1.358 . C75 C79 1.429 . C75 N83 1.357 . C76 C80 1.428 . C76 N84 1.358 . C77 C97 1.422 . C77 O109 1.266 . C78 C98 1.378 . C78 O110 1.354 . C79 C99 1.379 . C79 O111 1.354 . C80 C100 1.378 . C80 O112 1.356 . N81 C85 1.333 . N81 H197 1.027 . N82 C86 1.318 . N83 C87 1.319 . N84 C88 1.318 . C85 C89 1.401 . C85 H177 1.082 . C86 C90 1.416 . C86 H178 1.087 . C87 C91 1.416 . C87 H179 1.087 . C88 C92 1.417 . C88 H180 1.087 . C89 C93 1.384 . C89 H181 1.083 . C90 C94 1.378 . C90 H182 1.085 . C91 C95 1.376 . C91 H183 1.084 . C92 C96 1.377 . C92 H184 1.084 . C93 H185 1.085 . C94 H186 1.085 . C95 H187 1.085 . C96 H188 1.085 . C97 C101 1.403 . C97 H189 1.084 . C98 C102 1.417 . C98 H190 1.084 . C99 C103 1.418 . C99 H191 1.084 . C100 C104 1.418 . C100 H192 1.084 . C101 H193 1.085 . C102 H194 1.084 . C103 H195 1.084 . C104 H196 1.084 . O110 H198 0.985 . O111 H199 0.985 . O112 H200 0.985 .