# CIF Copied by cif2cif, version 0.0.8 - beta ( 2 Apr 98) data_global _audit_creation_method 'maXus' _publ_contact_author_name 'B. Schweizer' _publ_contact_author_address ; ; _publ_contact_author_fax ' ' _publ_contact_author_phone ' ' _publ_section_title ; Crystal and molecular structure of c170408 ; _publ_section_abstract ; We present the crystal and molecular structure of ; _publ_section_comment ; Structure refined in P21/c. Many systematic absent reflexions with significant intensities. Refinement in P-1 unstable because of high correlation. Diagrams and calculations were performed using maXus (Bruker Nonius, Delft & MacScience, Japan). ; _publ_section_synopsis ; ; _publ_section_exptl_prep ; ; _publ_section_exptl_refinement ; ; _publ_section_figure_captions ; ; _publ_section_acknowledgements ; ; _chemical_compound_source 'LOC laboratory' _exptl_crystal_description 'plate' _exptl_crystal_size_max .2 _exptl_crystal_size_mid .1 _exptl_crystal_size_min .01 _exptl_crystal_F_000 3280.0 _exptl_crystal_colour 'dark brown' _cell_measurement_temperature 223 _refine_ls_hydrogen_treatment 'constr' # Submission details _publ_requested_journal 'Acta Crystallographica Section C ' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 loop_ _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_wavelength_id all _diffrn_orient_matrix_type 'X=UH' _diffrn_orient_matrix_UB_11 0.08211 _diffrn_orient_matrix_UB_12 0.00097 _diffrn_orient_matrix_UB_13 -0.01799 _diffrn_orient_matrix_UB_21 0.00236 _diffrn_orient_matrix_UB_22 0.02885 _diffrn_orient_matrix_UB_23 0.01231 _diffrn_orient_matrix_UB_31 0.01846 _diffrn_orient_matrix_UB_32 -0.02523 _diffrn_orient_matrix_UB_33 0.05559 _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 2.021 _exptl_crystal_density_method 'not measured' _exptl_special_details ; ? ; _chemical_formula_weight 1811.586 _diffrn_radiation_type ' MoK\a' loop_ _symmetry_equiv_pos_as_xyz '+X,+Y,+Z' '-X,-Y,-Z' '-X,+Y+ 1/2,-Z+ 1/2' '+X,-Y+ 1/2,+Z+ 1/2' _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_cell_setting 'Monoclinic' _chemical_formula_moiety 'C56 H44 Ag2 Cl8 N4 Pt2 , C F3 O3 S ' _chemical_formula_sum 'C57 H44 Ag2 Cl8 F3 N4 O3 Pt2 S ' _chemical_name_systematic ; ? ; _cell_length_a 11.9459(3) _cell_length_b 31.7926(5) _cell_length_c 15.7455(3) _cell_angle_alpha 90.00 _cell_angle_beta 95.2584(7) _cell_angle_gamma 90.00 _cell_volume 5954.8(2) _diffrn_reflns_number 20652 _diffrn_reflns_theta_max 27.07 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_full 27.07 _diffrn_reflns_av_R_equivalents 0.086 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap # Absorption correction _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.644 _exptl_absorpt_correction_T_max 0.945 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_absorpt_coefficient_mu 5.46 _reflns_number_total 10643 _reflns_number_gt 7542 _reflns_threshold_expression >2sigma(I) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10643 _refine_ls_number_parameters 646 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1143 _refine_ls_R_factor_gt 0.0776 _refine_ls_wR_factor_ref 0.2210 _refine_ls_goodness_of_fit_ref 1.251 _refine_ls_restrained_S_all 1.251 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags Pt1 Pt Uani 0.10910 0.37718 0.26525 1.000 0.0267 . . Pt41 Pt Uani 0.39383 0.38411 0.63038 1.000 0.0241 . . Ag1 Ag Uani 0.24852 0.40242 0.44733 1.000 0.0335 . . Cl32 Cl Uiso 0.01307 0.44710 0.06391 0.539 0.0539 . . Cl73 Cl Uiso 0.11602 0.36762 0.76903 0.545 0.0440 . . Cl20 Cl Uani 0.14393 0.24845 0.26464 1.000 0.0792 . . Cl21 Cl Uani -0.21204 0.35311 0.23482 1.000 0.0597 . . Cl31 Cl Uani 0.38372 0.35355 0.14561 1.000 0.0757 . . Cl61 Cl Uani 0.71075 0.36419 0.64753 1.000 0.0461 . . Cl62 Cl Uani 0.37008 0.25433 0.65889 1.000 0.0597 . . Cl72 Cl Uani 0.45469 0.47460 0.79895 1.000 0.0761 . . N13 N Uani 0.02242 0.32623 0.20674 1.000 0.0401 . . N24 N Uiso 0.14857 0.37973 0.13773 1.000 0.0271 . . N54 N Uani 0.48662 0.33589 0.69393 1.000 0.0292 . . N65 N Uani 0.35939 0.39045 0.75850 1.000 0.0275 . . C25 C Uiso 0.20949 0.40907 0.10368 0.539 0.0366 . . C2 C Uani 0.06271 0.36679 0.38356 1.000 0.0276 . . C26 C Uiso 0.32588 0.40584 0.10752 0.539 0.0242 . . C3 C Uani -0.02906 0.38816 0.41576 1.000 0.0382 . . C27 C Uiso 0.38924 0.43937 0.08163 0.539 0.0535 . . C4 C Uani -0.07099 0.37746 0.49115 1.000 0.0452 . . C28 C Uiso 0.33620 0.47613 0.05189 0.539 0.0409 . . C5 C Uani -0.01653 0.34556 0.54041 1.000 0.0508 . . C29 C Uiso 0.21980 0.47936 0.04804 0.539 0.0344 . . C6 C Uani 0.07008 0.32526 0.51300 1.000 0.0434 . . C30 C Uiso 0.15645 0.44583 0.07394 0.539 0.0268 . . C7 C Uani 0.10821 0.33457 0.43534 1.000 0.0418 . . C62 C Uiso 0.28859 0.42376 0.78715 0.545 0.0327 . . C8 C Uani 0.31227 0.43380 0.30670 1.000 0.0392 . . C63 C Uiso 0.17431 0.41706 0.79167 0.545 0.0293 . . C9 C Uani 0.37039 0.47164 0.31855 1.000 0.0441 . . C64 C Uiso 0.10498 0.45039 0.80967 0.545 0.0578 . . C10 C Uani 0.30820 0.50770 0.32510 1.000 0.0517 . . C65 C Uiso 0.14993 0.49042 0.82315 0.545 0.0474 . . C11 C Uani 0.19154 0.50538 0.32114 1.000 0.0646 . . C66 C Uiso 0.26421 0.49712 0.81863 0.545 0.0465 . . C12 C Uani 0.13323 0.46745 0.31314 1.000 0.0377 . . C67 C Uiso 0.33354 0.46379 0.80063 0.545 0.0400 . . C13 C Uani 0.19412 0.43001 0.30265 1.000 0.0292 . . C14 C Uani -0.04058 0.29831 0.25495 1.000 0.0336 . . C15 C Uani -0.14755 0.30711 0.27511 1.000 0.0333 . . C16 C Uani -0.21138 0.28028 0.32498 1.000 0.0447 . . C17 C Uani -0.15786 0.24328 0.35332 1.000 0.0466 . . C18 C Uani -0.05542 0.23243 0.33367 1.000 0.0474 . . C19 C Uani 0.00574 0.26086 0.28571 1.000 0.0441 . . C22 C Uani 0.02398 0.32197 0.12462 1.000 0.0531 . . C23 C Uani 0.09809 0.35202 0.08608 1.000 0.0420 . . C32 C Uani 0.10706 0.34900 -0.00611 1.000 0.0481 . . C33 C Uani -0.02958 0.28828 0.07295 1.000 0.0888 . . C42 C Uani 0.44053 0.37139 0.51302 1.000 0.0297 . . C43 C Uani 0.40440 0.33411 0.46737 1.000 0.0336 . . C44 C Uani 0.44663 0.32407 0.39052 1.000 0.0605 . . C45 C Uani 0.52677 0.34726 0.35794 1.000 0.0583 . . C46 C Uani 0.56663 0.38176 0.39691 1.000 0.0507 . . C47 C Uani 0.52213 0.39493 0.47559 1.000 0.0385 . . C48 C Uani 0.29895 0.43276 0.58803 1.000 0.0338 . . C49 C Uani 0.34066 0.47215 0.56697 1.000 0.0374 . . C50 C Uani 0.27210 0.50786 0.55284 1.000 0.0739 . . C51 C Uani 0.16066 0.50527 0.55731 1.000 0.0574 . . C52 C Uani 0.11367 0.46757 0.57516 1.000 0.0516 . . C53 C Uani 0.17899 0.43317 0.59094 1.000 0.0358 . . C54 C Uani 0.54636 0.30536 0.65041 1.000 0.0320 . . C55 C Uani 0.50190 0.26699 0.62859 1.000 0.0338 . . C56 C Uani 0.55949 0.23740 0.58125 1.000 0.0429 . . C57 C Uani 0.66260 0.24832 0.55309 1.000 0.0432 . . C58 C Uani 0.71088 0.28857 0.57240 1.000 0.0379 . . C59 C Uani 0.65224 0.31607 0.62175 1.000 0.0331 . . C60 C Uani 0.48259 0.33177 0.77592 1.000 0.0335 . . C61 C Uiso 0.40738 0.36503 0.81065 1.000 0.0240 . . C68 C Uani 0.53935 0.30024 0.83167 1.000 0.0517 . . C69 C Uani 0.40064 0.36349 0.90458 1.000 0.0405 . . Cl32 Cl Uiso 0.06911 0.46562 0.06095 0.461 0.0520 . . Cl73 Cl Uiso 0.14155 0.34942 0.76886 0.455 0.0332 . . C27 C Uiso 0.42944 0.42278 0.09201 0.461 0.0393 . . C28 C Uiso 0.40151 0.46234 0.05897 0.461 0.0481 . . C29 C Uiso 0.29013 0.47555 0.05155 0.461 0.0261 . . C30 C Uiso 0.20667 0.44920 0.07716 0.461 0.0303 . . C62 C Uiso 0.27569 0.41601 0.78465 0.455 0.0122 . . C63 C Uiso 0.16618 0.40180 0.78821 0.455 0.0134 . . C64 C Uiso 0.08212 0.42982 0.80603 0.455 0.0399 . . C65 C Uiso 0.10757 0.47204 0.82029 0.455 0.0342 . . C66 C Uiso 0.21709 0.48624 0.81673 0.455 0.0207 . . C67 C Uiso 0.30115 0.45823 0.79891 0.455 0.0115 . . C25 C Uiso 0.23460 0.40964 0.11020 0.461 0.0104 . . C26 C Uiso 0.34598 0.39643 0.11763 0.461 0.0211 . . S1 S Uani 0.74618 0.11597 0.50102 1.000 0.0490 . . F1 F Uani 0.65985 0.09645 0.34723 1.000 0.0858 . . F2 F Uani 0.81844 0.06885 0.38031 1.000 0.0901 . . F3 F Uani 0.80650 0.13432 0.35256 1.000 0.1284 . . O1 O Uani 0.67424 0.15087 0.49608 1.000 0.0967 . . O2 O Uani 0.70706 0.07950 0.53228 1.000 0.1447 . . O3 O Uani 0.86485 0.12768 0.52877 1.000 0.2139 . . C70 C Uani 0.76027 0.10374 0.39310 1.000 0.0537 . . H18 H Uiso -0.02217 0.20471 0.35240 1.000 0.0569 . . H16 H Uiso -0.28918 0.28754 0.33863 1.000 0.0536 . . H17 H Uiso -0.19815 0.22389 0.39019 1.000 0.0560 . . H3 H Uiso -0.06464 0.41207 0.38196 1.000 0.0458 . . H4 H Uiso -0.13848 0.39202 0.51033 1.000 0.0543 . . H5 H Uiso -0.04326 0.33803 0.59681 1.000 0.0610 . . H6 H Uiso 0.10838 0.30279 0.54938 1.000 0.0521 . . H7 H Uiso 0.17106 0.31749 0.41542 1.000 0.0502 . . H8 H Uiso 0.35716 0.40760 0.30066 1.000 0.0470 . . H9 H Uiso 0.45437 0.47255 0.32217 1.000 0.0529 . . H10 H Uiso 0.34676 0.53554 0.33270 1.000 0.0620 . . H11 H Uiso 0.14774 0.53206 0.32416 1.000 0.0776 . . H12 H Uiso 0.04978 0.46673 0.31479 1.000 0.0452 . . H46 H Uiso 0.62673 0.39858 0.37248 1.000 0.0608 . . H47 H Uiso 0.55055 0.42153 0.50378 1.000 0.0462 . . H49 H Uiso 0.42309 0.47504 0.56173 1.000 0.0449 . . H50 H Uiso 0.30667 0.53543 0.53934 1.000 0.0887 . . H51 H Uiso 0.11239 0.53083 0.54761 1.000 0.0689 . . H52 H Uiso 0.03037 0.46533 0.57661 1.000 0.0619 . . H53 H Uiso 0.14148 0.40634 0.60554 1.000 0.0429 . . H56 H Uiso 0.52637 0.20898 0.56824 1.000 0.0515 . . H57 H Uiso 0.70323 0.22773 0.51899 1.000 0.0518 . . H58 H Uiso 0.78421 0.29689 0.55138 1.000 0.0455 . . H64A H Uiso 0.02276 0.44557 0.81292 0.545 0.0694 . . H65A H Uiso 0.10005 0.51440 0.83609 0.545 0.0569 . . H66A H Uiso 0.29655 0.52592 0.82833 0.545 0.0557 . . H68A H Uiso 0.60042 0.28374 0.79764 1.000 0.0620 . . H68B H Uiso 0.58137 0.31549 0.88702 1.000 0.0620 . . H68C H Uiso 0.47830 0.27815 0.85165 1.000 0.0620 . . H69A H Uiso 0.33181 0.38294 0.92120 1.000 0.0486 . . H69B H Uiso 0.38686 0.33144 0.92383 1.000 0.0486 . . H69C H Uiso 0.47835 0.37496 0.93683 1.000 0.0486 . . H27A H Uiso 0.47297 0.43705 0.08440 0.539 0.0642 . . H28A H Uiso 0.38177 0.50025 0.03326 0.539 0.0491 . . H29A H Uiso 0.18165 0.50580 0.02665 0.539 0.0413 . . H32A H Uiso 0.16371 0.37298 -0.02519 1.000 0.0578 . . H32B H Uiso 0.13899 0.31836 -0.02104 1.000 0.0578 . . H32C H Uiso 0.02510 0.35346 -0.03990 1.000 0.0578 . . H33A H Uiso -0.09017 0.27245 0.10859 1.000 0.1065 . . H33B H Uiso -0.07170 0.30135 0.01528 1.000 0.1065 . . H33C H Uiso 0.03343 0.26606 0.05667 1.000 0.1065 . . H43 H Uiso 0.34822 0.31511 0.49102 1.000 0.0403 . . H44 H Uiso 0.41648 0.29877 0.35835 1.000 0.0726 . . H45 H Uiso 0.55663 0.33828 0.30348 1.000 0.0700 . . H27 H Uiso 0.50957 0.41327 0.09736 0.461 0.0472 . . H28 H Uiso 0.46155 0.48129 0.04055 0.461 0.0577 . . H29 H Uiso 0.27003 0.50401 0.02778 0.461 0.0314 . . H64 H Uiso 0.00333 0.41960 0.80859 0.455 0.0479 . . H65 H Uiso 0.04710 0.49219 0.83311 0.455 0.0410 . . H66 H Uiso 0.23540 0.51662 0.82700 0.455 0.0248 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0290 0.0306 0.0219 -0.0016 0.0095 -0.0010 Pt41 0.0263 0.0246 0.0230 -0.0024 0.0105 0.0012 Ag1 0.0403 0.0369 0.0235 -0.0014 0.0032 0.0009 Cl20 0.0419 0.0888 0.1143 -0.0004 0.0467 0.0099 Cl21 0.0496 0.0714 0.0607 0.0243 0.0188 0.0042 Cl31 0.0650 0.1109 0.0502 -0.0183 0.0010 0.0531 Cl61 0.0402 0.0527 0.0476 -0.0155 0.0160 -0.0107 Cl62 0.0554 0.0503 0.0803 -0.0197 0.0435 -0.0105 Cl72 0.1041 0.0582 0.0655 -0.0094 0.0048 -0.0448 N13 0.0316 0.0587 0.0328 -0.0109 0.0179 -0.0182 N54 0.0295 0.0274 0.0325 0.0001 0.0119 0.0073 N65 0.0155 0.0330 0.0362 -0.0073 0.0154 0.0070 C2 0.0238 0.0305 0.0301 -0.0052 0.0106 -0.0016 C3 0.0352 0.0428 0.0372 -0.0028 0.0068 0.0020 C4 0.0484 0.0535 0.0369 -0.0158 0.0205 -0.0180 C5 0.0417 0.0909 0.0217 0.0032 0.0123 -0.0255 C6 0.0571 0.0553 0.0179 0.0094 0.0045 -0.0229 C7 0.0499 0.0488 0.0276 0.0085 0.0077 -0.0069 C8 0.0614 0.0344 0.0218 -0.0076 0.0045 0.0133 C9 0.0717 0.0285 0.0311 -0.0165 -0.0013 0.0003 C10 0.0907 0.0287 0.0378 0.0002 0.0175 -0.0279 C11 0.1080 0.0476 0.0379 0.0127 0.0040 0.0044 C12 0.0437 0.0210 0.0494 -0.0007 0.0094 0.0053 C13 0.0386 0.0330 0.0173 0.0039 0.0101 -0.0011 C14 0.0243 0.0428 0.0359 -0.0156 0.0137 -0.0197 C15 0.0273 0.0349 0.0389 0.0059 0.0099 -0.0072 C16 0.0226 0.0626 0.0520 0.0136 0.0204 -0.0020 C17 0.0461 0.0524 0.0444 0.0039 0.0202 -0.0171 C18 0.0476 0.0468 0.0514 0.0081 0.0242 0.0157 C19 0.0559 0.0535 0.0265 -0.0120 0.0239 -0.0043 C22 0.0366 0.0906 0.0359 -0.0157 0.0242 -0.0364 C23 0.0396 0.0570 0.0291 -0.0060 0.0019 -0.0153 C32 0.0378 0.0894 0.0202 -0.0174 0.0186 -0.0288 C33 0.1214 0.0972 0.0545 -0.0341 0.0443 -0.0839 C42 0.0208 0.0453 0.0231 0.0003 0.0033 0.0151 C43 0.0408 0.0269 0.0334 -0.0005 0.0058 0.0098 C44 0.0787 0.0733 0.0300 -0.0086 0.0081 0.0328 C45 0.0649 0.0898 0.0221 -0.0105 0.0136 0.0375 C46 0.0359 0.0877 0.0311 0.0143 0.0179 0.0135 C47 0.0436 0.0426 0.0320 0.0107 0.0174 0.0055 C48 0.0506 0.0317 0.0210 -0.0077 0.0146 -0.0060 C49 0.0416 0.0247 0.0474 -0.0041 0.0117 -0.0127 C50 0.1505 0.0233 0.0473 -0.0006 0.0054 -0.0026 C51 0.0590 0.0346 0.0812 0.0020 0.0198 0.0228 C52 0.0497 0.0689 0.0385 -0.0039 0.0165 0.0166 C53 0.0442 0.0357 0.0291 0.0110 0.0133 0.0267 C54 0.0456 0.0261 0.0252 0.0052 0.0082 0.0130 C55 0.0327 0.0270 0.0441 -0.0049 0.0166 -0.0036 C56 0.0398 0.0369 0.0536 0.0088 0.0125 -0.0115 C57 0.0379 0.0467 0.0479 0.0023 0.0203 0.0073 C58 0.0229 0.0430 0.0499 -0.0092 0.0151 0.0082 C59 0.0199 0.0451 0.0357 -0.0030 0.0099 0.0058 C60 0.0444 0.0290 0.0278 -0.0021 0.0073 0.0042 C68 0.0652 0.0515 0.0380 -0.0046 0.0033 0.0261 C69 0.0413 0.0283 0.0546 0.0099 0.0193 -0.0013 S1 0.0416 0.0687 0.0371 0.0011 0.0055 0.0073 F1 0.0507 0.1274 0.0748 -0.0419 -0.0183 -0.0037 F2 0.0839 0.1248 0.0645 -0.0212 0.0217 0.0203 F3 0.2184 0.1171 0.0564 -0.0101 0.0482 -0.1068 O1 0.1575 0.0463 0.0772 -0.0245 -0.0392 0.0483 O2 0.3053 0.0522 0.0970 0.0209 0.1291 0.0409 O3 0.0541 0.5061 0.0791 -0.1357 -0.0069 0.0098 C70 0.0415 0.0632 0.0570 0.0065 0.0075 -0.0108 #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 N13 2.0905 . . yes Pt1 N24 2.1057 . . yes Pt1 C2 2.0187 . . yes Pt1 C13 2.0225 . . yes Pt41 N54 2.0919 . . yes Pt41 N65 2.1049 . . yes Pt41 C42 2.0195 . . yes Pt41 C48 1.9958 . . yes Ag1 C2 2.6096 . . yes Ag1 C8 2.6052 . . yes Ag1 C13 2.4718 . . yes Ag1 C42 2.6209 . . yes Ag1 C48 2.4405 . . yes Ag1 C53 2.6650 . . yes Cl32 C30 1.7061 . . yes Cl32 C30 1.7209 . . yes Cl73 C63 1.7136 . . yes Cl73 C63 1.7427 . . yes Cl20 C19 1.7583 . . yes Cl21 C15 1.7450 . . yes Cl31 C26 1.4896 . . yes Cl31 C26 1.8775 . . yes Cl61 C59 1.7154 . . yes Cl62 C55 1.7342 . . yes Cl72 C67 1.4900 . . yes Cl72 C67 1.9066 . . yes S1 O3 1.4919 . . yes S1 C70 1.7662 . . yes S1 O2 1.3592 . . yes S1 O1 1.4010 . . yes F1 C70 1.3623 . . yes F2 C70 1.3341 . . yes F3 C70 1.3121 . . yes N13 C14 1.4265 . . yes N13 C22 1.3020 . . yes N24 C25 1.4932 . . yes N24 C25 1.3261 . . yes N24 C23 1.3080 . . yes N54 C60 1.3028 . . yes N54 C54 1.4180 . . yes N65 C62 1.4528 . . yes N65 C61 1.2528 . . yes N65 C62 1.3802 . . yes C25 C30 1.3900 . . no C25 C26 1.3900 . . no C25 C30 1.3900 . . no C25 C26 1.3900 . . no C2 C7 1.3887 . . no C2 C3 1.4220 . . no C26 C27 1.3900 . . no C26 C27 1.3900 . . no C3 C4 1.3729 . . no C27 C28 1.3900 . . no C27 C28 1.3900 . . no C4 C5 1.4003 . . no C28 C29 1.3900 . . no C28 C29 1.3900 . . no C5 C6 1.3248 . . no C29 C30 1.3900 . . no C29 C30 1.3900 . . no C6 C7 1.3756 . . no C62 C63 1.3900 . . no C62 C67 1.3901 . . no C62 C63 1.3900 . . no C62 C67 1.3900 . . no C8 C13 1.4122 . . no C8 C9 1.3931 . . no C63 C64 1.3900 . . no C63 C64 1.3900 . . no C9 C10 1.3750 . . no C64 C65 1.3900 . . no C64 C65 1.3900 . . no C10 C11 1.3913 . . no C65 C66 1.3900 . . no C65 C66 1.3900 . . no C11 C12 1.3925 . . no C66 C67 1.3900 . . no C66 C67 1.3900 . . no C12 C13 1.4124 . . no C14 C15 1.3734 . . no C14 C19 1.3818 . . no C15 C16 1.4266 . . no C16 C17 1.3927 . . no C17 C18 1.3348 . . no C18 C19 1.4222 . . no C22 C23 1.4706 . . no C22 C33 1.4572 . . no C23 C32 1.4684 . . no C42 C47 1.4010 . . no C42 C43 1.4320 . . no C43 C44 1.3901 . . no C44 C45 1.3465 . . no C45 C46 1.3241 . . no C46 C47 1.4537 . . no C48 C49 1.3988 . . no C48 C53 1.4380 . . no C49 C50 1.4057 . . no C50 C51 1.3421 . . no C51 C52 1.3638 . . no C52 C53 1.3534 . . no C54 C55 1.3618 . . no C54 C59 1.4228 . . no C55 C56 1.4171 . . no C56 C57 1.3908 . . no C57 C58 1.4251 . . no C58 C59 1.3993 . . no C60 C68 1.4580 . . no C60 C61 1.5214 . . no C61 C69 1.4893 . . no C3 H3 1.0000 . . no C27 H27A 1.0000 . . no C27 H27 1.0000 . . no C4 H4 1.0000 . . no C28 H28 1.0000 . . no C28 H28A 1.0000 . . no C5 H5 1.0000 . . no C29 H29A 1.0000 . . no C29 H29 1.0000 . . no C6 H6 1.0000 . . no C7 H7 1.0000 . . no C8 H8 1.0000 . . no C9 H9 1.0000 . . no C64 H64A 1.0000 . . no C64 H64 1.0000 . . no C10 H10 1.0000 . . no C65 H65A 1.0000 . . no C65 H65 1.0000 . . no C11 H11 1.0000 . . no C66 H66 1.0000 . . no C66 H66A 1.0000 . . no C12 H12 1.0000 . . no C16 H16 1.0000 . . no C17 H17 1.0000 . . no C18 H18 1.0000 . . no C32 H32A 1.0800 . . no C32 H32B 1.0800 . . no C32 H32C 1.0800 . . no C33 H33A 1.0800 . . no C33 H33C 1.0800 . . no C33 H33B 1.0800 . . no C43 H43 1.0000 . . no C44 H44 1.0000 . . no C45 H45 1.0000 . . no C46 H46 1.0000 . . no C47 H47 1.0000 . . no C49 H49 1.0000 . . no C50 H50 1.0000 . . no C51 H51 1.0000 . . no C52 H52 1.0000 . . no C53 H53 1.0000 . . no C56 H56 1.0000 . . no C57 H57 1.0000 . . no C58 H58 1.0000 . . no C68 H68A 1.0800 . . no C68 H68C 1.0800 . . no C68 H68B 1.0800 . . no C69 H69C 1.0800 . . no C69 H69B 1.0800 . . no C69 H69A 1.0800 . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N13 Pt1 N24 75.80 . . . yes N13 Pt1 C2 96.50 . . . yes N13 Pt1 C13 170.80 . . . yes N24 Pt1 C2 172.12 . . . yes N24 Pt1 C13 95.47 . . . yes C2 Pt1 C13 92.31 . . . yes N54 Pt41 N65 75.72 . . . yes N54 Pt41 C42 96.44 . . . yes N54 Pt41 C48 170.93 . . . yes N65 Pt41 C42 172.16 . . . yes N65 Pt41 C48 95.23 . . . yes C42 Pt41 C48 92.60 . . . yes C2 Ag1 C8 98.27 . . . yes C2 Ag1 C13 69.94 . . . yes C2 Ag1 C42 132.16 . . . yes C2 Ag1 C48 130.64 . . . yes C2 Ag1 C53 99.52 . . . yes C8 Ag1 C13 32.16 . . . yes C8 Ag1 C42 99.56 . . . yes C8 Ag1 C48 123.58 . . . yes C8 Ag1 C53 135.95 . . . yes C13 Ag1 C42 130.09 . . . yes C13 Ag1 C48 135.93 . . . yes C13 Ag1 C53 125.15 . . . yes C42 Ag1 C48 69.89 . . . yes C42 Ag1 C53 97.63 . . . yes C48 Ag1 C53 32.34 . . . yes O3 S1 C70 99.49 . . . yes O2 S1 C70 103.11 . . . yes O2 S1 O3 117.11 . . . yes O1 S1 C70 103.47 . . . yes O1 S1 O2 117.78 . . . yes O1 S1 O3 112.36 . . . yes Pt1 N13 C14 120.78 . . . yes Pt1 N13 C22 117.81 . . . yes C14 N13 C22 121.34 . . . yes Pt1 N24 C25 121.43 . . . yes C25 N24 C23 117.47 . . . yes Pt1 N24 C23 115.85 . . . yes Pt1 N24 C25 126.28 . . . yes C25 N24 C23 122.60 . . . yes Pt41 N54 C60 118.79 . . . yes Pt41 N54 C54 122.59 . . . yes C54 N54 C60 118.41 . . . yes Pt41 N65 C62 123.56 . . . yes Pt41 N65 C62 122.54 . . . yes Pt41 N65 C61 116.65 . . . yes C62 N65 C61 118.99 . . . yes C62 N65 C61 120.74 . . . yes N24 C25 C26 120.95 . . . yes C26 C25 C30 120.00 . . . no N24 C25 C30 122.47 . . . yes N24 C25 C30 118.52 . . . yes C26 C25 C30 120.00 . . . no N24 C25 C26 117.52 . . . yes Pt1 C2 C7 122.45 . . . yes Ag1 C2 C3 108.17 . . . yes Ag1 C2 C7 79.69 . . . yes Pt1 C2 C3 122.45 . . . yes Pt1 C2 Ag1 89.33 . . . yes C3 C2 C7 114.60 . . . no Cl31 C26 C27 125.34 . . . yes Cl31 C26 C25 114.62 . . . yes Cl31 C26 C27 115.57 . . . yes Cl31 C26 C25 124.25 . . . yes C25 C26 C27 120.00 . . . no C25 C26 C27 120.00 . . . no C2 C3 C4 122.96 . . . no C26 C27 C28 120.00 . . . no C26 C27 C28 120.00 . . . no C3 C4 C5 118.07 . . . no C27 C28 C29 120.00 . . . no C27 C28 C29 120.00 . . . no C4 C5 C6 120.63 . . . no C28 C29 C30 120.00 . . . no C28 C29 C30 120.00 . . . no C5 C6 C7 121.12 . . . no Cl32 C30 C25 121.55 . . . yes C25 C30 C29 120.00 . . . no Cl32 C30 C29 118.34 . . . yes Cl32 C30 C29 121.58 . . . yes C25 C30 C29 120.00 . . . no Cl32 C30 C25 118.29 . . . yes C2 C7 C6 122.47 . . . no N65 C62 C63 122.07 . . . yes N65 C62 C63 120.44 . . . yes N65 C62 C67 119.15 . . . yes N65 C62 C67 117.59 . . . yes C63 C62 C67 120.00 . . . no C63 C62 C67 120.00 . . . no Ag1 C8 C9 113.44 . . . yes Ag1 C8 C13 68.71 . . . yes C9 C8 C13 124.29 . . . no C62 C63 C64 120.00 . . . no C62 C63 C64 120.00 . . . no Cl73 C63 C64 119.66 . . . yes Cl73 C63 C62 117.10 . . . yes Cl73 C63 C64 122.90 . . . yes Cl73 C63 C62 120.24 . . . yes C8 C9 C10 117.64 . . . no C63 C64 C65 120.00 . . . no C63 C64 C65 120.00 . . . no C9 C10 C11 119.89 . . . no C64 C65 C66 120.00 . . . no C64 C65 C66 120.00 . . . no C10 C11 C12 122.72 . . . no C65 C66 C67 120.00 . . . no C65 C66 C67 120.00 . . . no C11 C12 C13 118.79 . . . no Cl72 C67 C66 115.19 . . . yes C62 C67 C66 120.00 . . . no C62 C67 C66 120.00 . . . no Cl72 C67 C66 122.53 . . . yes Cl72 C67 C62 124.80 . . . yes Cl72 C67 C62 117.38 . . . yes Pt1 C13 C12 118.93 . . . yes Ag1 C13 C8 79.12 . . . yes Pt1 C13 Ag1 93.22 . . . yes Pt1 C13 C8 123.86 . . . yes C8 C13 C12 116.50 . . . no Ag1 C13 C12 106.62 . . . yes N13 C14 C19 120.58 . . . yes C15 C14 C19 116.46 . . . no N13 C14 C15 122.94 . . . yes C14 C15 C16 124.13 . . . no Cl21 C15 C14 118.40 . . . yes Cl21 C15 C16 117.44 . . . yes C15 C16 C17 115.38 . . . no C16 C17 C18 123.22 . . . no C17 C18 C19 119.03 . . . no Cl20 C19 C18 119.63 . . . yes Cl20 C19 C14 118.69 . . . yes C14 C19 C18 121.68 . . . no C23 C22 C33 119.82 . . . no N13 C22 C23 113.97 . . . yes N13 C22 C33 125.83 . . . yes N24 C23 C22 116.21 . . . yes N24 C23 C32 125.96 . . . yes C22 C23 C32 117.82 . . . no Ag1 C42 C47 104.50 . . . yes Pt41 C42 C47 122.63 . . . yes Pt41 C42 C43 121.95 . . . yes C43 C42 C47 114.85 . . . no Pt41 C42 Ag1 88.89 . . . yes Ag1 C42 C43 84.31 . . . yes C42 C43 C44 120.69 . . . no C43 C44 C45 122.21 . . . no C44 C45 C46 121.01 . . . no C45 C46 C47 119.30 . . . no C42 C47 C46 121.84 . . . no Pt41 C48 Ag1 94.73 . . . yes Pt41 C48 C49 124.70 . . . yes Pt41 C48 C53 122.23 . . . yes Ag1 C48 C49 101.67 . . . yes C49 C48 C53 112.16 . . . no Ag1 C48 C53 82.46 . . . yes C48 C49 C50 123.07 . . . no C49 C50 C51 120.57 . . . no C50 C51 C52 119.59 . . . no C51 C52 C53 120.46 . . . no Ag1 C53 C52 111.10 . . . yes Ag1 C53 C48 65.21 . . . yes C48 C53 C52 124.12 . . . no N54 C54 C55 122.22 . . . yes C55 C54 C59 118.14 . . . no N54 C54 C59 119.40 . . . yes Cl62 C55 C56 119.17 . . . yes C54 C55 C56 122.04 . . . no Cl62 C55 C54 118.78 . . . yes C55 C56 C57 119.26 . . . no C56 C57 C58 120.60 . . . no C57 C58 C59 117.77 . . . no Cl61 C59 C54 119.55 . . . yes C54 C59 C58 122.11 . . . no Cl61 C59 C58 118.34 . . . yes C61 C60 C68 121.25 . . . no N54 C60 C61 111.28 . . . yes N54 C60 C68 127.47 . . . yes N65 C61 C69 127.52 . . . yes C60 C61 C69 114.93 . . . no N65 C61 C60 117.55 . . . yes C2 C3 H3 119.00 . . . no C4 C3 H3 119.00 . . . no C28 C27 H27 120.00 . . . no C26 C27 H27A 120.00 . . . no C28 C27 H27A 120.00 . . . no C26 C27 H27 120.00 . . . no C3 C4 H4 121.00 . . . no C5 C4 H4 121.00 . . . no C29 C28 H28A 120.00 . . . no C29 C28 H28 120.00 . . . no C27 C28 H28A 120.00 . . . no C27 C28 H28 120.00 . . . no C4 C5 H5 120.00 . . . no C6 C5 H5 120.00 . . . no C28 C29 H29 120.00 . . . no C28 C29 H29A 120.00 . . . no C30 C29 H29A 120.00 . . . no C30 C29 H29 120.00 . . . no C5 C6 H6 119.00 . . . no C7 C6 H6 119.00 . . . no C6 C7 H7 119.00 . . . no C2 C7 H7 119.00 . . . no C13 C8 H8 118.00 . . . no C9 C8 H8 118.00 . . . no Ag1 C8 H8 88.00 . . . no C10 C9 H9 121.00 . . . no C8 C9 H9 121.00 . . . no C63 C64 H64 120.00 . . . no C65 C64 H64 120.00 . . . no C63 C64 H64A 120.00 . . . no C65 C64 H64A 120.00 . . . no C9 C10 H10 120.00 . . . no C11 C10 H10 120.00 . . . no C66 C65 H65A 120.00 . . . no C64 C65 H65A 120.00 . . . no C64 C65 H65 120.00 . . . no C66 C65 H65 120.00 . . . no C12 C11 H11 119.00 . . . no C10 C11 H11 119.00 . . . no C65 C66 H66 120.00 . . . no C65 C66 H66A 120.00 . . . no C67 C66 H66A 120.00 . . . no C67 C66 H66 120.00 . . . no C11 C12 H12 121.00 . . . no C13 C12 H12 121.00 . . . no C15 C16 H16 122.00 . . . no C17 C16 H16 122.00 . . . no C18 C17 H17 118.00 . . . no C16 C17 H17 118.00 . . . no C17 C18 H18 120.00 . . . no C19 C18 H18 120.00 . . . no C23 C32 H32B 109.00 . . . no C23 C32 H32C 109.00 . . . no C23 C32 H32A 109.00 . . . no H32B C32 H32C 109.00 . . . no H32A C32 H32C 109.00 . . . no H32A C32 H32B 109.00 . . . no C22 C33 H33C 109.00 . . . no H33A C33 H33B 109.00 . . . no H33B C33 H33C 109.00 . . . no C22 C33 H33A 109.00 . . . no H33A C33 H33C 109.00 . . . no C22 C33 H33B 109.00 . . . no C42 C43 H43 120.00 . . . no C44 C43 H43 120.00 . . . no C45 C44 H44 119.00 . . . no C43 C44 H44 119.00 . . . no C44 C45 H45 119.00 . . . no C46 C45 H45 119.00 . . . no C45 C46 H46 120.00 . . . no C47 C46 H46 120.00 . . . no C46 C47 H47 119.00 . . . no C42 C47 H47 119.00 . . . no C50 C49 H49 118.00 . . . no C48 C49 H49 118.00 . . . no C49 C50 H50 120.00 . . . no C51 C50 H50 120.00 . . . no C52 C51 H51 120.00 . . . no C50 C51 H51 120.00 . . . no C53 C52 H52 120.00 . . . no C51 C52 H52 120.00 . . . no C48 C53 H53 118.00 . . . no Ag1 C53 H53 94.00 . . . no C52 C53 H53 118.00 . . . no C57 C56 H56 120.00 . . . no C55 C56 H56 120.00 . . . no C58 C57 H57 120.00 . . . no C56 C57 H57 120.00 . . . no C57 C58 H58 121.00 . . . no C59 C58 H58 121.00 . . . no C60 C68 H68B 109.00 . . . no H68A C68 H68C 109.00 . . . no C60 C68 H68C 109.00 . . . no H68A C68 H68B 109.00 . . . no C60 C68 H68A 109.00 . . . no H68B C68 H68C 109.00 . . . no C61 C69 H69C 109.00 . . . no H69A C69 H69C 109.00 . . . no H69B C69 H69C 109.00 . . . no H69A C69 H69B 109.00 . . . no C61 C69 H69A 109.00 . . . no C61 C69 H69B 109.00 . . . no S1 C70 F1 112.99 . . . yes S1 C70 F2 115.16 . . . yes S1 C70 F3 112.73 . . . yes F1 C70 F2 102.93 . . . yes F1 C70 F3 104.94 . . . yes F2 C70 F3 107.12 . . . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N24 Pt1 N13 C14 177.35 . . . . no C2 Pt1 N13 C14 -0.97 . . . . no N24 Pt1 N13 C22 -5.55 . . . . no C2 Pt1 N13 C22 176.13 . . . . no N13 Pt1 N24 C25 176.39 . . . . no C13 Pt1 N24 C25 -0.66 . . . . no N13 Pt1 N24 C23 3.93 . . . . no C13 Pt1 N24 C23 -173.13 . . . . no N24 Pt1 C13 C12 102.98 . . . . no C2 Pt1 C13 C12 -78.29 . . . . no N13 Pt1 C2 C7 74.63 . . . . no N24 Pt1 C13 Ag1 -146.02 . . . . no C2 Pt1 C13 Ag1 32.70 . . . . no N24 Pt1 C13 C8 -66.96 . . . . no C2 Pt1 C13 C8 111.76 . . . . no C13 Pt1 C2 Ag1 -30.73 . . . . no N13 Pt1 C2 C3 -96.83 . . . . no C13 Pt1 C2 C3 80.49 . . . . no C13 Pt1 C2 C7 -108.04 . . . . no N13 Pt1 C2 Ag1 151.94 . . . . no C48 Pt41 C42 C47 77.42 . . . . no N54 Pt41 C42 C47 -101.96 . . . . no N65 Pt41 N54 C54 174.41 . . . . no C42 Pt41 N54 C54 -5.69 . . . . no N65 Pt41 N54 C60 -0.24 . . . . no C42 Pt41 C48 C49 -76.07 . . . . no N65 Pt41 C48 C53 -64.48 . . . . no C42 Pt41 N54 C60 179.67 . . . . no C48 Pt41 C42 C43 -111.73 . . . . no N54 Pt41 N65 C62 177.79 . . . . no C48 Pt41 N65 C62 -1.60 . . . . no N54 Pt41 N65 C61 1.00 . . . . no C48 Pt41 N65 C61 -178.39 . . . . no N54 Pt41 C42 Ag1 151.48 . . . . no C42 Pt41 C48 C53 115.70 . . . . no N54 Pt41 C42 C43 68.89 . . . . no C42 Pt41 C48 Ag1 31.64 . . . . no N65 Pt41 C48 C49 103.75 . . . . no N65 Pt41 C48 Ag1 -148.53 . . . . no C48 Pt41 C42 Ag1 -29.14 . . . . no C53 Ag1 C8 C13 -84.91 . . . . no C42 Ag1 C13 C8 -21.47 . . . . no C48 Ag1 C8 C13 -124.35 . . . . no C42 Ag1 C2 Pt1 -100.05 . . . . no C48 Ag1 C2 Pt1 160.40 . . . . no C48 Ag1 C13 C8 81.44 . . . . no C53 Ag1 C13 C8 122.12 . . . . no C2 Ag1 C13 C12 95.09 . . . . no C42 Ag1 C2 C3 135.84 . . . . no C8 Ag1 C13 C12 -114.63 . . . . no C42 Ag1 C8 C13 163.50 . . . . no C48 Ag1 C13 Pt1 -154.68 . . . . no C53 Ag1 C2 Pt1 150.48 . . . . no C8 Ag1 C2 C3 -113.18 . . . . no C13 Ag1 C2 C3 -97.71 . . . . no C2 Ag1 C48 C49 -129.68 . . . . no C8 Ag1 C48 C49 13.19 . . . . no C13 Ag1 C48 C49 -26.00 . . . . no C42 Ag1 C48 C49 101.43 . . . . no C53 Ag1 C13 Pt1 -114.00 . . . . no C2 Ag1 C13 C8 -150.27 . . . . no C53 Ag1 C48 Pt41 121.93 . . . . no C48 Ag1 C8 C9 -5.00 . . . . no C53 Ag1 C8 C9 34.44 . . . . no C2 Ag1 C8 C13 28.08 . . . . no C13 Ag1 C2 Pt1 26.41 . . . . no C8 Ag1 C48 Pt41 -113.71 . . . . no C13 Ag1 C48 Pt41 -152.90 . . . . no C42 Ag1 C48 Pt41 -25.47 . . . . no C42 Ag1 C53 C52 149.64 . . . . no C48 Ag1 C53 C52 118.95 . . . . no C48 Ag1 C42 Pt41 25.06 . . . . no C53 Ag1 C42 Pt41 8.16 . . . . no C2 Ag1 C42 C43 20.16 . . . . no C53 Ag1 C48 C49 -111.17 . . . . no C2 Ag1 C48 C53 -18.52 . . . . no C8 Ag1 C48 C53 124.35 . . . . no C42 Ag1 C8 C9 -77.15 . . . . no C53 Ag1 C2 C7 -86.32 . . . . no C8 Ag1 C13 Pt1 123.88 . . . . no C42 Ag1 C13 Pt1 102.41 . . . . no C53 Ag1 C42 C47 -115.34 . . . . no C8 Ag1 C2 Pt1 10.94 . . . . no C13 Ag1 C53 C52 -3.09 . . . . no C8 Ag1 C53 C52 37.33 . . . . no C2 Ag1 C42 Pt41 -102.10 . . . . no C8 Ag1 C42 Pt41 147.45 . . . . no C13 Ag1 C42 Pt41 158.85 . . . . no C2 Ag1 C13 Pt1 -26.40 . . . . no C8 Ag1 C42 C43 -90.29 . . . . no C48 Ag1 C2 C3 36.28 . . . . no C42 Ag1 C13 C12 -136.10 . . . . no C2 Ag1 C8 C9 147.43 . . . . no C13 Ag1 C8 C9 119.35 . . . . no C42 Ag1 C48 C53 -147.40 . . . . no C42 Ag1 C2 C7 23.15 . . . . no C2 Ag1 C48 Pt41 103.42 . . . . no C48 Ag1 C42 C47 -98.44 . . . . no C2 Ag1 C53 C52 -75.19 . . . . no C53 Ag1 C2 C3 26.36 . . . . no C8 Ag1 C2 C7 134.14 . . . . no C13 Ag1 C2 C7 149.61 . . . . no C48 Ag1 C13 C12 -33.19 . . . . no C48 Ag1 C2 C7 -76.41 . . . . no C13 Ag1 C42 C47 35.34 . . . . no C42 Ag1 C53 C48 30.69 . . . . no C8 Ag1 C42 C47 23.95 . . . . no C53 Ag1 C13 C12 7.49 . . . . no C13 Ag1 C42 C43 -78.89 . . . . no C13 Ag1 C53 C48 -122.04 . . . . no C13 Ag1 C48 C53 85.17 . . . . no C8 Ag1 C53 C48 -81.62 . . . . no C53 Ag1 C42 C43 130.43 . . . . no C2 Ag1 C42 C47 134.39 . . . . no C48 Ag1 C42 C43 147.33 . . . . no C2 Ag1 C53 C48 165.86 . . . . no O3 S1 C70 F1 -172.59 . . . . no O3 S1 C70 F2 69.50 . . . . no O2 S1 C70 F1 66.52 . . . . no O1 S1 C70 F1 -56.71 . . . . no O3 S1 C70 F3 -53.82 . . . . no O2 S1 C70 F3 -174.71 . . . . no O1 S1 C70 F2 -174.61 . . . . no O2 S1 C70 F2 -51.38 . . . . no O1 S1 C70 F3 62.06 . . . . no Pt1 N13 C22 C23 6.10 . . . . no C14 N13 C22 C23 -176.82 . . . . no Pt1 N13 C14 C19 -96.74 . . . . no C14 N13 C22 C33 -3.99 . . . . no C22 N13 C14 C15 -95.29 . . . . no C22 N13 C14 C19 86.27 . . . . no Pt1 N13 C22 C33 178.92 . . . . no Pt1 N13 C14 C15 81.70 . . . . no C23 N24 C25 C30 87.54 . . . . no Pt1 N24 C23 C32 176.47 . . . . no C25 N24 C23 C22 -175.28 . . . . no Pt1 N24 C25 C26 86.84 . . . . no Pt1 N24 C25 C30 -84.82 . . . . no C23 N24 C25 C26 -100.80 . . . . no C25 N24 C23 C32 3.31 . . . . no Pt1 N24 C23 C22 -2.12 . . . . no C60 N54 C54 C59 -106.64 . . . . no C54 N54 C60 C61 -175.27 . . . . no Pt41 N54 C60 C61 -0.40 . . . . no C54 N54 C60 C68 4.35 . . . . no Pt41 N54 C54 C55 -95.73 . . . . no Pt41 N54 C54 C59 78.69 . . . . no C60 N54 C54 C55 78.94 . . . . no Pt41 N54 C60 C68 179.23 . . . . no Pt41 N65 C61 C60 -1.54 . . . . no C62 N65 C61 C69 1.04 . . . . no Pt41 N65 C61 C69 177.89 . . . . no Pt41 N65 C62 C63 93.23 . . . . no C61 N65 C62 C63 -90.10 . . . . no Pt41 N65 C62 C67 -79.45 . . . . no C61 N65 C62 C67 97.21 . . . . no C62 N65 C61 C60 -178.39 . . . . no C30 C25 C26 Cl31 -178.03 . . . . no N24 C25 C26 Cl31 10.44 . . . . no C26 C25 C30 C29 0.00 . . . . no N24 C25 C26 C27 -171.53 . . . . no C30 C25 C26 C27 0.00 . . . . no N24 C25 C30 Cl32 -12.41 . . . . no N24 C25 C30 C29 171.74 . . . . no C26 C25 C30 Cl32 175.86 . . . . no Pt1 C2 C3 C4 170.95 . . . . no Ag1 C2 C7 C6 103.01 . . . . no Ag1 C2 C3 C4 -87.86 . . . . no C3 C2 C7 C6 -2.37 . . . . no C7 C2 C3 C4 -1.13 . . . . no Pt1 C2 C7 C6 -174.45 . . . . no C25 C26 C27 C28 0.00 . . . . no Cl31 C26 C27 C28 177.80 . . . . no C2 C3 C4 C5 3.62 . . . . no C26 C27 C28 C29 0.02 . . . . no C3 C4 C5 C6 -2.71 . . . . no C27 C28 C29 C30 0.00 . . . . no C4 C5 C6 C7 -0.65 . . . . no C28 C29 C30 Cl32 -175.72 . . . . no C28 C29 C30 C25 0.00 . . . . no C5 C6 C7 C2 3.34 . . . . no C67 C62 C63 C64 0.02 . . . . no N65 C62 C67 Cl72 -8.42 . . . . no N65 C62 C63 Cl73 3.80 . . . . no N65 C62 C67 C66 172.72 . . . . no C63 C62 C67 Cl72 178.87 . . . . no C67 C62 C63 Cl73 176.43 . . . . no N65 C62 C63 C64 -172.62 . . . . no C63 C62 C67 C66 0.00 . . . . no C13 C8 C9 C10 -1.28 . . . . no Ag1 C8 C13 C12 103.28 . . . . no C9 C8 C13 C12 -1.26 . . . . no C9 C8 C13 Pt1 168.91 . . . . no Ag1 C8 C9 C10 -80.72 . . . . no Ag1 C8 C13 Pt1 -86.56 . . . . no C9 C8 C13 Ag1 -104.54 . . . . no C62 C63 C64 C65 0.00 . . . . no Cl73 C63 C64 C65 -176.45 . . . . no C8 C9 C10 C11 0.98 . . . . no C63 C64 C65 C66 0.00 . . . . no C9 C10 C11 C12 1.93 . . . . no C64 C65 C66 C67 0.00 . . . . no C10 C11 C12 C13 -4.53 . . . . no C65 C66 C67 Cl72 -178.97 . . . . no C65 C66 C67 C62 0.00 . . . . no C11 C12 C13 Pt1 -166.65 . . . . no C11 C12 C13 C8 4.02 . . . . no C11 C12 C13 Ag1 89.94 . . . . no C19 C14 C15 Cl21 -177.79 . . . . no N13 C14 C15 C16 -178.38 . . . . no C15 C14 C19 C18 1.69 . . . . no N13 C14 C15 Cl21 3.71 . . . . no C19 C14 C15 C16 0.12 . . . . no N13 C14 C19 Cl20 0.29 . . . . no N13 C14 C19 C18 -179.77 . . . . no C15 C14 C19 Cl20 -178.25 . . . . no Cl21 C15 C16 C17 177.91 . . . . no C14 C15 C16 C17 -0.03 . . . . no C15 C16 C17 C18 -2.06 . . . . no C16 C17 C18 C19 3.84 . . . . no C17 C18 C19 Cl20 176.27 . . . . no C17 C18 C19 C14 -3.67 . . . . no N13 C22 C23 C32 178.74 . . . . no N13 C22 C23 N24 -2.56 . . . . no C33 C22 C23 C32 5.44 . . . . no C33 C22 C23 N24 -175.85 . . . . no C47 C42 C43 C44 -2.06 . . . . no Pt41 C42 C43 C44 -173.57 . . . . no Ag1 C42 C43 C44 101.31 . . . . no Ag1 C42 C47 C46 -91.06 . . . . no C43 C42 C47 C46 -0.66 . . . . no Pt41 C42 C47 C46 170.79 . . . . no C42 C43 C44 C45 3.61 . . . . no C43 C44 C45 C46 -2.16 . . . . no C44 C45 C46 C47 -0.65 . . . . no C45 C46 C47 C42 2.07 . . . . no Ag1 C48 C49 C50 88.14 . . . . no C53 C48 C49 C50 1.62 . . . . no Pt41 C48 C49 C50 -167.65 . . . . no C49 C48 C53 C52 0.02 . . . . no Pt41 C48 C53 Ag1 -90.85 . . . . no Ag1 C48 C53 C52 -99.56 . . . . no C49 C48 C53 Ag1 99.58 . . . . no Pt41 C48 C53 C52 169.59 . . . . no C48 C49 C50 C51 -1.49 . . . . no C49 C50 C51 C52 -0.44 . . . . no C50 C51 C52 C53 2.04 . . . . no C51 C52 C53 C48 -1.86 . . . . no C51 C52 C53 Ag1 -75.51 . . . . no N54 C54 C59 C58 -174.61 . . . . no C59 C54 C55 Cl62 -177.15 . . . . no C55 C54 C59 Cl61 179.72 . . . . no N54 C54 C59 Cl61 5.07 . . . . no N54 C54 C55 Cl62 -2.66 . . . . no C59 C54 C55 C56 2.19 . . . . no C55 C54 C59 C58 0.04 . . . . no N54 C54 C55 C56 176.67 . . . . no Cl62 C55 C56 C57 176.70 . . . . no C54 C55 C56 C57 -2.64 . . . . no C55 C56 C57 C58 0.82 . . . . no C56 C57 C58 C59 1.27 . . . . no C57 C58 C59 C54 -1.73 . . . . no C57 C58 C59 Cl61 178.58 . . . . no C68 C60 C61 N65 -178.36 . . . . no C68 C60 C61 C69 2.13 . . . . no N54 C60 C61 N65 1.29 . . . . no N54 C60 C61 C69 -178.22 . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Pt1 Cl32 3.9548 . . no Pt1 Cl20 4.1140 . . no Pt1 Cl21 3.8981 . . no Pt1 Cl31 4.0010 . . no Pt41 Cl73 4.1692 . . no Pt41 Cl61 3.8236 . . no Pt41 Cl62 4.1629 . . no Pt41 Cl72 3.9366 . . no Pt41 Cl73 4.0319 . . no Ag1 C5 4.0363 . . no Ag1 C45 4.1185 . . no Cl32 Pt1 3.9548 . . no Cl32 N24 2.8660 . . no Cl32 C23 3.1977 . . no Cl32 C32 3.5256 . . no Cl32 O3 2.9854 . 4_454 no Cl32 C65 3.5344 . 3_566 no Cl32 N24 3.1000 . . no Cl32 Cl32 3.2569 . 3_565 no Cl32 C23 3.6464 . . no Cl73 C69 3.6241 . . no Cl73 N65 3.0158 . . no Cl73 C32 3.6008 . 1_556 no Cl73 C61 3.4832 . . no Cl73 Cl20 3.1124 . 4_555 no Cl73 C53 3.6273 . . no Cl73 Pt41 4.1692 . . no Cl73 Pt41 4.0319 . . no Cl73 N65 2.9288 . . no Cl73 C32 3.6044 . 1_556 no Cl73 C61 3.2220 . . no Cl20 N13 2.9683 . . no Cl20 C22 3.4351 . . no Cl20 Pt1 4.1140 . . no Cl20 Cl73 3.1124 . 4_554 no Cl20 Cl62 3.3020 . 4_554 no Cl21 C3 3.6048 . . no Cl21 N13 2.9996 . . no Cl21 Pt1 3.8981 . . no Cl21 C22 3.5829 . . no Cl31 Pt1 4.0010 . . no Cl31 C23 3.4552 . . no Cl31 C45 3.6179 . . no Cl31 N24 2.9215 . . no Cl31 Cl62 3.4410 . 4_554 no Cl61 F3 3.3251 . 4_555 no Cl61 Pt41 3.8236 . . no Cl61 C47 3.4990 . . no Cl61 N54 2.9784 . . no Cl62 N54 2.9709 . . no Cl62 Cl20 3.3020 . 4_555 no Cl62 C60 3.2878 . . no Cl62 C68 3.5514 . . no Cl62 Cl31 3.4410 . 4_555 no Cl62 Pt41 4.1629 . . no Cl72 F1 3.3683 . 4_555 no Cl72 C61 3.5366 . . no Cl72 C28 3.6241 . 3_666 no Cl72 C28 3.3571 . 3_666 no Cl72 C10 3.6290 . 3_666 no Cl72 N65 2.9543 . . no Cl72 Pt41 3.9366 . . no Cl72 C9 3.3791 . 3_666 no Cl32 H65 2.6600 . 3_566 no Cl32 H29A 3.0100 . 3_565 no Cl73 H18 3.0000 . 4_555 no Cl73 H53 3.1400 . . no Cl73 H53 2.8900 . . no Cl21 H45 3.0900 . 1_455 no Cl31 H8 3.0300 . . no Cl31 H56 2.9500 . 4_554 no Cl31 H45 3.1200 . . no Cl61 H4 3.0700 . 1_655 no Cl72 H9 2.8300 . 3_666 no Cl72 H28 2.9800 . 3_666 no F1 Cl72 3.3683 . 4_554 no F1 C61 3.2572 . 4_554 no F1 O1 2.9055 . . no F1 C60 3.2430 . 4_554 no F1 O2 2.9658 . . no F2 C29 3.1099 . 2_645 no F2 O3 3.0054 . . no F2 O2 2.8625 . . no F3 Cl61 3.3251 . 4_554 no F3 O3 2.8060 . . no F3 O1 2.9213 . . no F1 H69C 2.8400 . 4_554 no F2 H29 2.7800 . 2_645 no F2 H64A 2.7900 . 4_654 no F2 H29A 2.4800 . 2_645 no F2 H64 2.6000 . 4_654 no O1 C56 3.4034 . . no O1 C57 3.2322 . . no O1 F3 2.9213 . . no O1 F1 2.9055 . . no O1 C68 3.3090 . 4_554 no O2 F2 2.8625 . . no O2 F1 2.9658 . . no O3 Cl32 2.9854 . 4_655 no O3 C23 2.9211 . 4_655 no O3 F2 3.0054 . . no O3 C32 3.0846 . 4_655 no O3 C22 2.8156 . 4_655 no O3 C33 3.0088 . 4_655 no O3 F3 2.8060 . . no O1 H57 2.4900 . . no O1 H56 2.8600 . . no O1 H69C 2.5700 . 4_554 no O1 H68B 2.2300 . 4_554 no O2 H29A 2.8900 . 2_645 no O2 H29 2.6000 . 2_645 no O2 H27 2.6700 . 4_555 no O2 H66A 2.7800 . 2_646 no O2 H28A 2.8900 . 2_645 no O3 H32C 2.3600 . 4_655 no O3 H33B 2.4000 . 4_655 no N13 Cl20 2.9683 . . no N13 Cl21 2.9996 . . no N13 N24 2.5778 . . no N13 C23 2.3267 . . no N13 C2 3.0660 . . no N24 Cl32 2.8660 . . no N24 Cl31 2.9215 . . no N24 Cl32 3.1000 . . no N24 C22 2.3607 . . no N24 N13 2.5778 . . no N24 C13 3.0555 . . no N54 Cl62 2.9709 . . no N54 N65 2.5758 . . no N54 C42 3.0664 . . no N54 C61 2.3347 . . no N54 Cl61 2.9784 . . no N65 Cl73 2.9288 . . no N65 N54 2.5758 . . no N65 C48 3.0299 . . no N65 Cl72 2.9543 . . no N65 Cl73 3.0158 . . no N65 C60 2.3764 . . no C25 C8 3.4095 . . no C25 C8 3.2398 . . no C2 C15 3.4697 . . no C2 C12 3.5146 . . no C2 C13 2.9145 . . no C2 N13 3.0660 . . no C2 C14 3.1471 . . no C26 C32 3.5274 . . no C26 C8 3.2779 . . no C26 C8 3.2643 . . no C3 Cl21 3.6048 . . no C27 C69 3.4920 . 1_554 no C28 Cl72 3.6241 . 3_666 no C28 Cl72 3.3571 . 3_666 no C5 Ag1 4.0363 . . no C29 F2 3.1099 . 2_655 no C30 C32 3.3580 . . no C7 C43 3.5281 . . no C7 C19 3.4658 . . no C7 C14 3.4101 . . no C62 C53 3.2568 . . no C62 C53 3.2076 . . no C8 C26 3.2779 . . no C8 C12 2.4019 . . no C8 C25 3.4095 . . no C8 C25 3.2398 . . no C8 C26 3.2643 . . no C8 Pt1 3.0442 . . no C63 C69 3.4272 . . no C63 C53 3.2790 . . no C63 C53 3.2073 . . no C63 C69 3.5343 . . no C9 Cl72 3.3791 . 3_666 no C10 Cl72 3.6290 . 3_666 no C65 Cl32 3.5344 . 3_566 no C67 C48 3.4155 . . no C67 C48 3.4780 . . no C67 C53 3.5512 . . no C67 C69 3.5904 . . no C13 C25 3.2244 . . no C13 C9 2.4803 . . no C13 N24 3.0555 . . no C13 C2 2.9145 . . no C13 C25 3.1785 . . no C13 C3 3.5945 . . no C14 C7 3.4101 . . no C15 C2 3.4697 . . no C19 C7 3.4658 . . no C19 C33 3.4497 . . no C22 Cl21 3.5829 . . no C22 Cl20 3.4351 . . no C22 O3 2.8156 . 4_454 no C23 O3 2.9211 . 4_454 no C23 Cl32 3.1977 . . no C23 Cl32 3.6464 . . no C23 Cl31 3.4552 . . no C32 C30 3.3580 . . no C32 Cl73 3.6044 . 1_554 no C32 Cl73 3.6008 . 1_554 no C32 C26 3.5274 . . no C32 O3 3.0846 . 4_454 no C32 Cl32 3.5256 . . no C33 O3 3.0088 . 4_454 no C33 C19 3.4497 . . no C42 C54 3.1912 . . no C42 C59 3.4100 . . no C42 C48 2.9031 . . no C42 C49 3.5486 . . no C42 N54 3.0664 . . no C43 C54 3.3349 . . no C43 C7 3.5281 . . no C43 C55 3.4368 . . no C45 Ag1 4.1185 . . no C45 Cl31 3.6179 . . no C47 Cl61 3.4990 . . no C48 C62 3.1784 . . no C48 C42 2.9031 . . no C48 C52 2.4664 . . no C48 N65 3.0299 . . no C48 C62 3.1620 . . no C48 C67 3.4155 . . no C48 C67 3.4780 . . no C48 C47 3.5431 . . no C53 Pt41 3.0188 . . no C53 C63 3.2073 . . no C53 C49 2.3541 . . no C53 Cl73 3.6273 . . no C53 C63 3.2790 . . no C53 C62 3.2076 . . no C53 C62 3.2568 . . no C53 C67 3.5512 . . no C54 C43 3.3349 . . no C55 C68 3.3586 . . no C55 C43 3.4368 . . no C56 O1 3.4034 . . no C57 O1 3.2322 . . no C59 C42 3.4100 . . no C60 F1 3.2430 . 4_555 no C60 Cl62 3.2878 . . no C61 Cl72 3.5366 . . no C61 Cl73 3.4832 . . no C61 F1 3.2572 . 4_555 no C61 Cl73 3.2220 . . no C68 O1 3.3090 . 4_555 no C68 C55 3.3586 . . no C68 Cl62 3.5514 . . no C69 C63 3.5343 . . no C69 C67 3.5904 . . no C69 C63 3.4272 . . no C69 C27 3.4920 . 1_556 no C69 Cl73 3.6241 . . no C25 H32A 2.5100 . . no C25 H32A 2.3500 . . no C26 H32A 2.9100 . . no C26 H69A 3.0300 . 1_554 no C26 H8 2.8900 . . no C26 H8 3.0300 . . no C26 H32A 3.0800 . . no C3 H51 2.8400 . 3_566 no C27 H69C 2.9800 . 1_554 no C4 H51 3.0100 . 3_566 no C28 H28 2.9700 . 3_665 no C5 H53 2.8300 . . no C5 H58 2.8600 . 1_455 no C6 H53 3.0400 . . no C6 H33C 3.0200 . 4_555 no C30 H32A 2.9300 . . no C30 H32A 2.8000 . . no C7 H43 2.9900 . . no C62 H69A 2.4900 . . no C62 H69A 2.4300 . . no C63 H69A 2.8100 . . no C63 H53 2.8700 . . no C63 H69A 2.8600 . . no C63 H32A 3.0800 . 1_556 no C63 H53 2.9400 . . no C67 H69A 3.0700 . . no C13 H8 2.0800 . . no C14 H33A 2.4700 . . no C15 H33A 2.9800 . . no C16 H68A 3.0300 . 4_454 no C17 H33B 3.0200 . 4_555 no C17 H68A 3.0600 . 4_454 no C18 H33B 3.0800 . 4_555 no C19 H33A 2.9400 . . no C32 H33C 2.9800 . . no C32 H33B 2.6600 . . no C33 H32B 2.7800 . . no C33 H32C 2.8400 . . no C43 H7 2.8800 . . no C45 H16 2.9400 . 1_655 no C45 H8 2.8700 . . no C46 H8 2.9200 . . no C47 H50 3.0400 . 3_666 no C48 H53 2.1000 . . no C51 H3 3.0600 . 3_566 no C54 H68A 2.4500 . . no C55 H68A 2.8600 . . no C57 H33A 3.0700 . 4_655 no C58 H33A 3.0800 . 4_655 no C59 H68A 3.0700 . . no C68 H69B 2.6300 . . no C68 H69C 3.0200 . . no C69 H68B 2.6800 . . no C69 H68C 3.0100 . . no H3 H51 2.2300 . 3_566 no H3 H12 2.5000 . . no H3 C51 3.0600 . 3_566 no H4 Cl61 3.0700 . 1_455 no H5 H58 2.4900 . 1_455 no H6 H33C 2.3700 . 4_555 no H7 C43 2.8800 . . no H7 H43 2.3300 . . no H8 C26 2.8900 . . no H8 C46 2.9200 . . no H8 Cl31 3.0300 . . no H8 C45 2.8700 . . no H8 C26 3.0300 . . no H9 Cl72 2.8300 . 3_666 no H12 H3 2.5000 . . no H16 H45 2.4700 . 1_455 no H16 C45 2.9400 . 1_455 no H17 H57 2.4400 . 1_455 no H17 H33B 2.5000 . 4_555 no H18 Cl73 3.0000 . 4_554 no H18 H32C 2.5400 . 4_555 no H27 O2 2.6700 . 4_554 no H28 H28 2.0300 . 3_665 no H28 C28 2.9700 . 3_665 no H28 Cl72 2.9800 . 3_666 no H28A O2 2.8900 . 2_655 no H29 F2 2.7800 . 2_655 no H29 O2 2.6000 . 2_655 no H29A Cl32 3.0100 . 3_565 no H29A O2 2.8900 . 2_655 no H29A F2 2.4800 . 2_655 no H32A C26 2.9100 . . no H32A C25 2.5100 . . no H32A C26 3.0800 . . no H32A C25 2.3500 . . no H32A C30 2.8000 . . no H32A H69A 2.2700 . 1_554 no H32A C63 3.0800 . 1_554 no H32A C30 2.9300 . . no H32B C33 2.7800 . . no H32B H33C 2.4800 . . no H32C H33B 2.2400 . . no H32C C33 2.8400 . . no H32C H18 2.5400 . 4_554 no H32C O3 2.3600 . 4_454 no H33A C19 2.9400 . . no H33A C14 2.4700 . . no H33A C58 3.0800 . 4_454 no H33A C15 2.9800 . . no H33A C57 3.0700 . 4_454 no H33B O3 2.4000 . 4_454 no H33B H32C 2.2400 . . no H33B C32 2.6600 . . no H33B H17 2.5000 . 4_554 no H33B C17 3.0200 . 4_554 no H33B C18 3.0800 . 4_554 no H33C C32 2.9800 . . no H33C H6 2.3700 . 4_554 no H33C H32B 2.4800 . . no H33C C6 3.0200 . 4_554 no H43 C7 2.9900 . . no H43 H7 2.3300 . . no H44 H68C 2.5600 . 4_554 no H45 Cl21 3.0900 . 1_655 no H45 H16 2.4700 . 1_655 no H45 Cl31 3.1200 . . no H46 H50 2.6000 . 3_666 no H47 H50 2.3400 . 3_666 no H47 H49 2.5100 . . no H49 H47 2.5100 . . no H50 H46 2.6000 . 3_666 no H50 C47 3.0400 . 3_666 no H50 H47 2.3400 . 3_666 no H51 C4 3.0100 . 3_566 no H51 C3 2.8400 . 3_566 no H51 H52 2.4800 . 3_566 no H51 H3 2.2300 . 3_566 no H52 H51 2.4800 . 3_566 no H53 C63 2.8700 . . no H53 Cl73 3.1400 . . no H53 Cl73 2.8900 . . no H53 C5 2.8300 . . no H53 C63 2.9400 . . no H53 C6 3.0400 . . no H56 O1 2.8600 . . no H56 Cl31 2.9500 . 4_555 no H57 H17 2.4400 . 1_655 no H57 O1 2.4900 . . no H58 H5 2.4900 . 1_655 no H58 C5 2.8600 . 1_655 no H64 F2 2.6000 . 4_455 no H64A F2 2.7900 . 4_455 no H65 Cl32 2.6600 . 3_566 no H66A O2 2.7800 . 2_656 no H68A C17 3.0600 . 4_655 no H68A C54 2.4500 . . no H68A C55 2.8600 . . no H68A C59 3.0700 . . no H68A C16 3.0300 . 4_655 no H68B H69B 2.5000 . . no H68B H69C 2.4300 . . no H68B O1 2.2300 . 4_555 no H68B C69 2.6800 . . no H68C H69B 2.3600 . . no H68C H44 2.5600 . 4_555 no H68C C69 3.0100 . . no H69A C26 3.0300 . 1_556 no H69A C62 2.4900 . . no H69A C63 2.8600 . . no H69A H32A 2.2700 . 1_556 no H69A C62 2.4300 . . no H69A C63 2.8100 . . no H69A C67 3.0700 . . no H69B H68B 2.5000 . . no H69B H68C 2.3600 . . no H69B C68 2.6300 . . no H69C C68 3.0200 . . no H69C H68B 2.4300 . . no H69C F1 2.8400 . 4_555 no H69C O1 2.5700 . 4_555 no H69C C27 2.9800 . 1_556 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C29 H29A F2 1.0000 2.4800 3.1099 120.00 2_655 yes C32 H32C O3 1.0800 2.3600 3.0846 123.00 4_454 yes C33 H33B O3 1.0800 2.4000 3.0088 114.00 4_454 yes C57 H57 O1 1.0000 2.4900 3.2322 131.00 . yes C68 H68B O1 1.0800 2.2300 3.3090 177.00 4_555 yes C69 H69C O1 1.0800 2.5700 3.4790 141.00 4_555 yes loop_ _publ_section_references ; Mackay, S., Gilmore, C. J.,Edwards, C., Stewart, N. & Shankland, K. (1999). maXus Computer Program for the Solution and Refinement of Crystal Structures. Bruker Nonius, The Netherlands, MacScience, Japan & The University of Glasgow. Johnson, C. K. (1976). ORTEP-II. A Fortran Thermal-Ellipsoid Plot Program. Report ORNL-5138. Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA. Sheldrick, G.M. (1997). SHELXS-97. Program for Crystal Structure Solution. University of G\"ottingen, Germany. Sheldrick, G. M. (1997). SHELXL97. Program for the Refinement of Crystal Structures. University of G\"ottingen, Germany. Blessing, R.H. (1995), Acta. Cryst. A51, 33-38. ;