Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name W.Henderson S.M.Devoy J.Fawcett T.S.A.Hor B.Nicholson _publ_contact_author_name 'Prof W Henderson' _publ_contact_author_email W.HENDERSON@WAIKATO.AC.NZ data_whpf _database_code_depnum_ccdc_archive 'CCDC 267434' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C82 H68 Cu N2 P4 Pt2 S2, 2(P F6), 0.5 (C H2 Cl2)' _chemical_formula_sum 'C82.50 H69 Cl Cu F12 N2 P6 Pt2 S2' _chemical_formula_weight 2055.51 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.4963(10) _cell_length_b 13.7184(10) _cell_length_c 24.7430(18) _cell_angle_alpha 90.8190(10) _cell_angle_beta 104.5400(10) _cell_angle_gamma 117.2980(10) _cell_volume 3895.7(5) _cell_formula_units_Z 2 _cell_measurement_temperature 158(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.83 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.752 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2020 _exptl_absorpt_coefficient_mu 4.140 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.1305 _exptl_absorpt_correction_T_max 0.4628 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 158(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 50168 _diffrn_reflns_av_R_equivalents 0.0179 _diffrn_reflns_av_sigmaI/netI 0.0137 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 26.53 _reflns_number_total 15757 _reflns_number_gt 14615 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0211P)^2^+6.4613P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15757 _refine_ls_number_parameters 982 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0243 _refine_ls_R_factor_gt 0.0210 _refine_ls_wR_factor_ref 0.0514 _refine_ls_wR_factor_gt 0.0496 _refine_ls_goodness_of_fit_ref 1.116 _refine_ls_restrained_S_all 1.116 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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 _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.007450(8) 0.965265(8) 0.270498(4) 0.01504(3) Uani 1 1 d . . . Pt2 Pt -0.272749(8) 0.806803(8) 0.194444(4) 0.01602(3) Uani 1 1 d . . . Cu1 Cu -0.14489(3) 0.74387(3) 0.290242(14) 0.02190(7) Uani 1 1 d . . . S1 S -0.10052(6) 0.79598(6) 0.20793(3) 0.01885(13) Uani 1 1 d . . . S2 S -0.17368(6) 0.89617(5) 0.28828(3) 0.01836(13) Uani 1 1 d . . . P1 P 0.16640(6) 0.99150(6) 0.24218(3) 0.02049(14) Uani 1 1 d . . . P2 P 0.09099(6) 1.11436(6) 0.33904(3) 0.01818(13) Uani 1 1 d . . . P3 P -0.35222(6) 0.70464(6) 0.10658(3) 0.01846(14) Uani 1 1 d . . . P4 P -0.42676(6) 0.83052(6) 0.20203(3) 0.02013(14) Uani 1 1 d . . . N11 N -0.1566(2) 0.7112(2) 0.36830(11) 0.0298(6) Uani 1 1 d . . . N21 N -0.1299(2) 0.6042(2) 0.28954(11) 0.0311(6) Uani 1 1 d . . . C11 C -0.1316(3) 0.6297(3) 0.38473(14) 0.0323(7) Uani 1 1 d . . . C12 C -0.1233(4) 0.6056(4) 0.43965(17) 0.0502(10) Uani 1 1 d . . . H12 H -0.1032 0.5496 0.4512 0.060 Uiso 1 1 calc R . . C13 C -0.1442(4) 0.6633(4) 0.47678(17) 0.0598(12) Uani 1 1 d . . . H13 H -0.1380 0.6481 0.5145 0.072 Uiso 1 1 calc R . . C14 C -0.1747(4) 0.7444(4) 0.45946(16) 0.0494(10) Uani 1 1 d . . . H14 H -0.1918 0.7836 0.4845 0.059 Uiso 1 1 calc R . . C22 C -0.0923(4) 0.4813(3) 0.34841(18) 0.0489(10) Uani 1 1 d . . . H22 H -0.0819 0.4578 0.3844 0.059 Uiso 1 1 calc R . . C23 C -0.0838(4) 0.4287(3) 0.3030(2) 0.0573(12) Uani 1 1 d . . . H23 H -0.0669 0.3688 0.3077 0.069 Uiso 1 1 calc R . . C24 C -0.0998(4) 0.4630(3) 0.2514(2) 0.0533(11) Uani 1 1 d . . . H24 H -0.0954 0.4264 0.2198 0.064 Uiso 1 1 calc R . . C15 C -0.1793(3) 0.7662(3) 0.40459(14) 0.0362(7) Uani 1 1 d . . . H15 H -0.1991 0.8220 0.3923 0.043 Uiso 1 1 calc R . . C25 C -0.1225(3) 0.5520(3) 0.24565(17) 0.0417(8) Uani 1 1 d . . . H25 H -0.1329 0.5764 0.2099 0.050 Uiso 1 1 calc R . . C21 C -0.1163(3) 0.5691(3) 0.34040(15) 0.0342(7) Uani 1 1 d . . . C111 C 0.3159(2) 1.0963(3) 0.28059(12) 0.0274(6) Uani 1 1 d . . . C112 C 0.3920(3) 1.0704(3) 0.32025(14) 0.0380(8) Uani 1 1 d . . . H112 H 0.3678 0.9959 0.3270 0.046 Uiso 1 1 calc R . . C113 C 0.5022(3) 1.1537(4) 0.34947(16) 0.0495(10) Uani 1 1 d . . . H113 H 0.5533 1.1357 0.3761 0.059 Uiso 1 1 calc R . . C114 C 0.5388(3) 1.2618(4) 0.34062(16) 0.0521(11) Uani 1 1 d . . . H114 H 0.6142 1.3183 0.3614 0.062 Uiso 1 1 calc R . . C115 C 0.4653(3) 1.2879(3) 0.30136(16) 0.0451(9) Uani 1 1 d . . . H115 H 0.4903 1.3627 0.2952 0.054 Uiso 1 1 calc R . . C116 C 0.3549(3) 1.2053(3) 0.27079(14) 0.0352(7) Uani 1 1 d . . . H116 H 0.3058 1.2237 0.2430 0.042 Uiso 1 1 calc R . . C121 C 0.1526(3) 1.0223(3) 0.17022(12) 0.0260(6) Uani 1 1 d . . . C122 C 0.0624(3) 1.0424(2) 0.14150(12) 0.0267(6) Uani 1 1 d . . . H122 H 0.0069 1.0397 0.1595 0.032 Uiso 1 1 calc R . . C123 C 0.0534(3) 1.0662(3) 0.08658(13) 0.0363(8) Uani 1 1 d . . . H123 H -0.0072 1.0813 0.0673 0.044 Uiso 1 1 calc R . . C124 C 0.1327(4) 1.0681(3) 0.06018(14) 0.0455(10) Uani 1 1 d . . . H124 H 0.1259 1.0838 0.0226 0.055 Uiso 1 1 calc R . . C125 C 0.2217(3) 1.0473(4) 0.08781(15) 0.0498(10) Uani 1 1 d . . . H125 H 0.2754 1.0480 0.0691 0.060 Uiso 1 1 calc R . . C126 C 0.2330(3) 1.0255(3) 0.14297(14) 0.0399(8) Uani 1 1 d . . . H126 H 0.2954 1.0128 0.1623 0.048 Uiso 1 1 calc R . . C131 C 0.1675(3) 0.8590(3) 0.24073(13) 0.0285(7) Uani 1 1 d . . . C132 C 0.1817(3) 0.8146(3) 0.29124(16) 0.0378(8) Uani 1 1 d . . . H132 H 0.1968 0.8560 0.3262 0.045 Uiso 1 1 calc R . . C133 C 0.1734(4) 0.7094(4) 0.2897(2) 0.0541(11) Uani 1 1 d . . . H133 H 0.1865 0.6806 0.3239 0.065 Uiso 1 1 calc R . . C134 C 0.1462(4) 0.6464(4) 0.2386(2) 0.0635(13) Uani 1 1 d . . . H134 H 0.1408 0.5748 0.2379 0.076 Uiso 1 1 calc R . . C135 C 0.1270(4) 0.6872(4) 0.1893(2) 0.0606(12) Uani 1 1 d . . . H135 H 0.1054 0.6426 0.1544 0.073 Uiso 1 1 calc R . . C136 C 0.1389(3) 0.7936(3) 0.18974(16) 0.0422(9) Uani 1 1 d . . . H136 H 0.1275 0.8218 0.1552 0.051 Uiso 1 1 calc R . . C211 C -0.0115(2) 1.1160(2) 0.37482(12) 0.0215(6) Uani 1 1 d . . . C212 C -0.0870(3) 1.1558(3) 0.34821(15) 0.0326(7) Uani 1 1 d . . . H212 H -0.0797 1.1857 0.3141 0.039 Uiso 1 1 calc R . . C213 C -0.1724(3) 1.1521(3) 0.37094(17) 0.0407(8) Uani 1 1 d . . . H213 H -0.2225 1.1805 0.3528 0.049 Uiso 1 1 calc R . . C214 C -0.1847(3) 1.1070(3) 0.42013(16) 0.0424(9) Uani 1 1 d . . . H214 H -0.2423 1.1054 0.4362 0.051 Uiso 1 1 calc R . . C215 C -0.1128(3) 1.0646(3) 0.44560(15) 0.0427(9) Uani 1 1 d . . . H215 H -0.1223 1.0321 0.4788 0.051 Uiso 1 1 calc R . . C216 C -0.0264(3) 1.0690(3) 0.42311(13) 0.0318(7) Uani 1 1 d . . . H216 H 0.0226 1.0394 0.4411 0.038 Uiso 1 1 calc R . . C221 C 0.2068(3) 1.1082(3) 0.39372(12) 0.0240(6) Uani 1 1 d . . . C222 C 0.1850(3) 1.0043(3) 0.40925(13) 0.0300(7) Uani 1 1 d . . . H222 H 0.1112 0.9414 0.3926 0.036 Uiso 1 1 calc R . . C223 C 0.2705(3) 0.9923(3) 0.44886(14) 0.0387(8) Uani 1 1 d . . . H223 H 0.2547 0.9216 0.4596 0.046 Uiso 1 1 calc R . . C224 C 0.3783(3) 1.0831(4) 0.47246(14) 0.0446(9) Uani 1 1 d . . . H224 H 0.4369 1.0749 0.4994 0.054 Uiso 1 1 calc R . . C225 C 0.4015(3) 1.1858(4) 0.45708(15) 0.0443(9) Uani 1 1 d . . . H225 H 0.4760 1.2481 0.4735 0.053 Uiso 1 1 calc R . . C226 C 0.3165(3) 1.1988(3) 0.41771(13) 0.0320(7) Uani 1 1 d . . . H226 H 0.3332 1.2697 0.4071 0.038 Uiso 1 1 calc R . . C231 C 0.1491(2) 1.2522(2) 0.31863(12) 0.0226(6) Uani 1 1 d . . . C232 C 0.1421(3) 1.2645(3) 0.26249(14) 0.0299(7) Uani 1 1 d . . . H232 H 0.1034 1.2009 0.2343 0.036 Uiso 1 1 calc R . . C233 C 0.1920(3) 1.3705(3) 0.24730(16) 0.0416(8) Uani 1 1 d . . . H233 H 0.1887 1.3790 0.2090 0.050 Uiso 1 1 calc R . . C234 C 0.2459(3) 1.4625(3) 0.28811(17) 0.0425(9) Uani 1 1 d . . . H234 H 0.2829 1.5344 0.2780 0.051 Uiso 1 1 calc R . . C235 C 0.2469(3) 1.4515(3) 0.34364(17) 0.0410(8) Uani 1 1 d . . . H235 H 0.2811 1.5156 0.3712 0.049 Uiso 1 1 calc R . . C236 C 0.1976(3) 1.3465(3) 0.35894(15) 0.0328(7) Uani 1 1 d . . . H236 H 0.1969 1.3385 0.3969 0.039 Uiso 1 1 calc R . . C311 C -0.2515(2) 0.6734(2) 0.08171(11) 0.0213(6) Uani 1 1 d . . . C312 C -0.2566(3) 0.5699(3) 0.08005(13) 0.0277(6) Uani 1 1 d . . . H312 H -0.3169 0.5098 0.0904 0.033 Uiso 1 1 calc R . . C313 C -0.1729(3) 0.5539(3) 0.06315(15) 0.0368(8) Uani 1 1 d . . . H313 H -0.1763 0.4832 0.0623 0.044 Uiso 1 1 calc R . . C314 C -0.0854(3) 0.6407(3) 0.04766(15) 0.0384(8) Uani 1 1 d . . . H314 H -0.0296 0.6291 0.0357 0.046 Uiso 1 1 calc R . . C315 C -0.0787(3) 0.7446(3) 0.04956(13) 0.0335(7) Uani 1 1 d . . . H315 H -0.0180 0.8044 0.0393 0.040 Uiso 1 1 calc R . . C316 C -0.1617(3) 0.7608(3) 0.06666(12) 0.0253(6) Uani 1 1 d . . . H316 H -0.1570 0.8320 0.0681 0.030 Uiso 1 1 calc R . . C321 C -0.4690(2) 0.5690(2) 0.10975(12) 0.0232(6) Uani 1 1 d . . . C322 C -0.5811(3) 0.5161(3) 0.07268(14) 0.0305(7) Uani 1 1 d . . . H322 H -0.6019 0.5505 0.0420 0.037 Uiso 1 1 calc R . . C323 C -0.6628(3) 0.4130(3) 0.08039(16) 0.0418(9) Uani 1 1 d . . . H323 H -0.7392 0.3776 0.0549 0.050 Uiso 1 1 calc R . . C324 C -0.6346(3) 0.3617(3) 0.12452(17) 0.0472(10) Uani 1 1 d . . . H324 H -0.6911 0.2912 0.1293 0.057 Uiso 1 1 calc R . . C325 C -0.5234(3) 0.4129(3) 0.16197(16) 0.0441(9) Uani 1 1 d . . . H325 H -0.5033 0.3774 0.1923 0.053 Uiso 1 1 calc R . . C326 C -0.4414(3) 0.5166(3) 0.15497(14) 0.0330(7) Uani 1 1 d . . . H326 H -0.3658 0.5524 0.1812 0.040 Uiso 1 1 calc R . . C331 C -0.4020(2) 0.7687(2) 0.04945(12) 0.0228(6) Uani 1 1 d . . . C332 C -0.3644(3) 0.8824(3) 0.05946(14) 0.0293(7) Uani 1 1 d . . . H332 H -0.3146 0.9239 0.0954 0.035 Uiso 1 1 calc R . . C333 C -0.3995(3) 0.9352(3) 0.01702(15) 0.0370(8) Uani 1 1 d . . . H333 H -0.3724 1.0128 0.0238 0.044 Uiso 1 1 calc R . . C334 C -0.4739(3) 0.8744(3) -0.03502(15) 0.0410(8) Uani 1 1 d . . . H334 H -0.5014 0.9096 -0.0633 0.049 Uiso 1 1 calc R . . C335 C -0.5083(3) 0.7625(3) -0.04602(14) 0.0398(8) Uani 1 1 d . . . H335 H -0.5582 0.7215 -0.0821 0.048 Uiso 1 1 calc R . . C336 C -0.4703(3) 0.7099(3) -0.00455(13) 0.0303(7) Uani 1 1 d . . . H336 H -0.4906 0.6341 -0.0129 0.036 Uiso 1 1 calc R . . C411 C -0.5706(2) 0.7504(3) 0.15132(13) 0.0251(6) Uani 1 1 d . . . C412 C -0.6476(3) 0.6444(3) 0.15843(14) 0.0314(7) Uani 1 1 d . . . H412 H -0.6273 0.6147 0.1913 0.038 Uiso 1 1 calc R . . C413 C -0.7540(3) 0.5816(3) 0.11769(16) 0.0390(8) Uani 1 1 d . . . H413 H -0.8061 0.5094 0.1229 0.047 Uiso 1 1 calc R . . C414 C -0.7842(3) 0.6237(3) 0.06977(15) 0.0414(9) Uani 1 1 d . . . H414 H -0.8567 0.5804 0.0419 0.050 Uiso 1 1 calc R . . C415 C -0.7090(3) 0.7290(3) 0.06223(15) 0.0422(9) Uani 1 1 d . . . H415 H -0.7300 0.7582 0.0293 0.051 Uiso 1 1 calc R . . C416 C -0.6021(3) 0.7926(3) 0.10300(14) 0.0328(7) Uani 1 1 d . . . H416 H -0.5507 0.8650 0.0977 0.039 Uiso 1 1 calc R . . C421 C -0.3976(2) 0.9740(2) 0.20238(12) 0.0240(6) Uani 1 1 d . . . C422 C -0.4827(3) 1.0039(3) 0.20538(15) 0.0336(7) Uani 1 1 d . . . H422 H -0.5576 0.9487 0.2060 0.040 Uiso 1 1 calc R . . C423 C -0.4572(3) 1.1141(3) 0.20742(16) 0.0394(8) Uani 1 1 d . . . H423 H -0.5144 1.1344 0.2105 0.047 Uiso 1 1 calc R . . C424 C -0.3497(3) 1.1948(3) 0.20504(15) 0.0374(8) Uani 1 1 d . . . H424 H -0.3333 1.2700 0.2063 0.045 Uiso 1 1 calc R . . C425 C -0.2657(3) 1.1660(3) 0.20088(14) 0.0317(7) Uani 1 1 d . . . H425 H -0.1920 1.2213 0.1987 0.038 Uiso 1 1 calc R . . C426 C -0.2896(3) 1.0559(3) 0.19990(13) 0.0260(6) Uani 1 1 d . . . H426 H -0.2316 1.0364 0.1975 0.031 Uiso 1 1 calc R . . C431 C -0.4506(2) 0.7942(3) 0.27022(13) 0.0276(6) Uani 1 1 d . . . C432 C -0.4508(3) 0.6968(3) 0.28585(15) 0.0355(7) Uani 1 1 d . . . H432 H -0.4389 0.6522 0.2611 0.043 Uiso 1 1 calc R . . C433 C -0.4680(3) 0.6641(4) 0.33706(16) 0.0480(10) Uani 1 1 d . . . H433 H -0.4690 0.5971 0.3470 0.058 Uiso 1 1 calc R . . C434 C -0.4838(4) 0.7293(4) 0.37344(17) 0.0557(12) Uani 1 1 d . . . H434 H -0.4957 0.7072 0.4085 0.067 Uiso 1 1 calc R . . C435 C -0.4823(4) 0.8252(4) 0.35908(18) 0.0599(12) Uani 1 1 d . . . H435 H -0.4926 0.8698 0.3846 0.072 Uiso 1 1 calc R . . C436 C -0.4658(3) 0.8597(4) 0.30754(15) 0.0444(9) Uani 1 1 d . . . H436 H -0.4650 0.9269 0.2981 0.053 Uiso 1 1 calc R . . P5 P -0.22795(8) 0.33633(8) 0.52153(4) 0.03473(19) Uani 1 1 d . . . F51 F -0.1552(2) 0.2936(2) 0.56558(13) 0.0746(8) Uani 1 1 d . . . F52 F -0.1447(2) 0.4611(2) 0.55246(12) 0.0725(8) Uani 1 1 d . . . F53 F -0.1450(3) 0.3569(3) 0.48240(14) 0.0787(9) Uani 1 1 d . . . F54 F -0.3128(2) 0.21212(18) 0.48939(10) 0.0528(6) Uani 1 1 d . . . F55 F -0.3129(3) 0.3167(2) 0.55931(12) 0.0751(8) Uani 1 1 d . . . F56 F -0.3011(2) 0.3795(2) 0.47679(12) 0.0650(7) Uani 1 1 d . . . P6 P -0.07218(8) 1.27949(8) 0.09236(4) 0.03355(18) Uani 1 1 d . . . F61 F -0.0326(2) 1.3609(2) 0.14965(10) 0.0585(6) Uani 1 1 d . . . F62 F 0.05943(17) 1.30330(17) 0.10199(9) 0.0430(5) Uani 1 1 d . . . F63 F -0.0484(2) 1.3813(2) 0.05738(10) 0.0520(6) Uani 1 1 d . . . F64 F -0.20330(19) 1.2558(2) 0.08286(10) 0.0563(6) Uani 1 1 d . . . F65 F -0.0956(2) 1.1771(2) 0.12724(10) 0.0518(6) Uani 1 1 d . . . F66 F -0.11164(19) 1.19798(19) 0.03545(9) 0.0493(5) Uani 1 1 d . . . Cl1B Cl -0.4667(2) 0.4827(2) 0.43272(13) 0.0727(8) Uani 0.50 1 d P . . Cl1A Cl -0.4558(3) 0.5146(3) 0.4741(2) 0.1072(14) Uani 0.50 1 d P . . 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 0.01459(5) 0.01750(5) 0.01394(5) 0.00051(4) 0.00386(4) 0.00859(4) Pt2 0.01450(5) 0.01685(5) 0.01559(5) -0.00065(4) 0.00447(4) 0.00662(4) Cu1 0.02657(18) 0.01945(16) 0.01873(17) 0.00123(13) 0.00571(14) 0.01069(14) S1 0.0190(3) 0.0218(3) 0.0170(3) -0.0021(2) 0.0039(3) 0.0116(3) S2 0.0164(3) 0.0202(3) 0.0173(3) -0.0021(2) 0.0053(2) 0.0076(3) P1 0.0165(3) 0.0316(4) 0.0151(3) 0.0016(3) 0.0045(3) 0.0129(3) P2 0.0182(3) 0.0187(3) 0.0165(3) 0.0003(3) 0.0047(3) 0.0081(3) P3 0.0178(3) 0.0196(3) 0.0163(3) -0.0005(3) 0.0045(3) 0.0079(3) P4 0.0147(3) 0.0240(4) 0.0204(3) -0.0006(3) 0.0060(3) 0.0078(3) N11 0.0311(14) 0.0273(13) 0.0230(13) 0.0032(10) 0.0058(11) 0.0085(11) N21 0.0377(15) 0.0220(13) 0.0309(14) 0.0036(11) 0.0070(12) 0.0136(12) C11 0.0257(16) 0.0306(16) 0.0289(17) 0.0087(13) 0.0016(13) 0.0069(13) C12 0.050(2) 0.064(3) 0.037(2) 0.0252(19) 0.0114(18) 0.027(2) C13 0.070(3) 0.085(3) 0.027(2) 0.024(2) 0.018(2) 0.038(3) C14 0.053(2) 0.063(3) 0.0268(18) 0.0078(17) 0.0157(17) 0.021(2) C22 0.051(2) 0.0317(19) 0.053(2) 0.0115(17) 0.0003(19) 0.0178(17) C23 0.066(3) 0.0289(19) 0.076(3) 0.0083(19) 0.008(2) 0.029(2) C24 0.068(3) 0.0267(18) 0.066(3) -0.0038(18) 0.016(2) 0.0247(19) C15 0.0372(18) 0.0365(18) 0.0259(16) 0.0027(14) 0.0091(14) 0.0103(15) C25 0.055(2) 0.0287(17) 0.044(2) 0.0023(15) 0.0144(18) 0.0226(17) C21 0.0299(17) 0.0242(15) 0.0379(18) 0.0081(13) 0.0024(14) 0.0080(13) C111 0.0165(13) 0.0432(18) 0.0191(14) -0.0009(12) 0.0056(11) 0.0115(13) C112 0.0219(16) 0.059(2) 0.0277(17) 0.0063(16) 0.0045(13) 0.0165(16) C113 0.0227(17) 0.083(3) 0.0300(19) 0.0043(19) -0.0003(14) 0.0186(19) C114 0.0222(17) 0.073(3) 0.034(2) -0.0116(19) 0.0043(15) 0.0030(18) C115 0.0347(19) 0.046(2) 0.039(2) -0.0074(16) 0.0134(16) 0.0056(17) C116 0.0279(16) 0.0429(19) 0.0309(17) -0.0016(14) 0.0101(14) 0.0131(15) C121 0.0228(14) 0.0312(16) 0.0177(14) 0.0016(12) 0.0058(11) 0.0079(12) C122 0.0318(16) 0.0240(14) 0.0206(14) 0.0002(11) 0.0058(12) 0.0113(13) C123 0.051(2) 0.0269(16) 0.0223(16) 0.0034(13) 0.0015(15) 0.0162(15) C124 0.059(2) 0.0370(19) 0.0191(16) 0.0062(14) 0.0119(16) 0.0052(17) C125 0.038(2) 0.063(3) 0.0290(19) 0.0010(17) 0.0193(16) 0.0041(18) C126 0.0243(16) 0.062(2) 0.0266(17) 0.0019(16) 0.0103(13) 0.0135(16) C131 0.0220(14) 0.0410(18) 0.0308(16) 0.0036(13) 0.0064(12) 0.0226(14) C132 0.0345(18) 0.046(2) 0.0387(19) 0.0102(16) 0.0078(15) 0.0255(16) C133 0.048(2) 0.057(3) 0.070(3) 0.023(2) 0.013(2) 0.037(2) C134 0.065(3) 0.055(3) 0.086(4) 0.001(2) 0.009(3) 0.048(2) C135 0.073(3) 0.066(3) 0.064(3) -0.008(2) 0.011(2) 0.056(3) C136 0.047(2) 0.056(2) 0.039(2) -0.0019(17) 0.0102(16) 0.0391(19) C211 0.0221(14) 0.0177(13) 0.0209(14) -0.0049(10) 0.0062(11) 0.0068(11) C212 0.0370(18) 0.0339(17) 0.0372(18) 0.0112(14) 0.0173(15) 0.0220(15) C213 0.043(2) 0.0411(19) 0.057(2) 0.0130(17) 0.0245(18) 0.0301(17) C214 0.043(2) 0.053(2) 0.045(2) 0.0050(17) 0.0270(17) 0.0274(18) C215 0.043(2) 0.064(2) 0.0326(19) 0.0122(17) 0.0218(16) 0.0292(19) C216 0.0317(17) 0.0453(19) 0.0243(16) 0.0060(14) 0.0105(13) 0.0218(15) C221 0.0241(14) 0.0324(16) 0.0179(14) 0.0000(11) 0.0060(11) 0.0155(13) C222 0.0327(17) 0.0386(18) 0.0226(15) 0.0060(13) 0.0085(13) 0.0198(15) C223 0.048(2) 0.058(2) 0.0272(17) 0.0169(16) 0.0158(16) 0.0369(19) C224 0.039(2) 0.082(3) 0.0222(17) 0.0111(17) 0.0039(15) 0.039(2) C225 0.0278(18) 0.066(3) 0.0279(18) -0.0035(17) -0.0018(14) 0.0182(18) C226 0.0255(15) 0.0375(18) 0.0246(16) -0.0030(13) 0.0025(13) 0.0107(14) C231 0.0191(13) 0.0197(13) 0.0265(15) 0.0023(11) 0.0066(11) 0.0073(11) C232 0.0301(16) 0.0301(16) 0.0284(16) 0.0078(13) 0.0039(13) 0.0157(14) C233 0.0394(19) 0.044(2) 0.040(2) 0.0222(17) 0.0094(16) 0.0200(17) C234 0.0319(18) 0.0273(17) 0.062(3) 0.0193(17) 0.0072(17) 0.0122(15) C235 0.0361(19) 0.0229(16) 0.056(2) 0.0005(15) 0.0087(17) 0.0101(14) C236 0.0323(17) 0.0255(16) 0.0350(18) -0.0013(13) 0.0114(14) 0.0086(13) C311 0.0208(14) 0.0271(14) 0.0157(13) -0.0019(11) 0.0033(11) 0.0123(12) C312 0.0306(16) 0.0273(15) 0.0253(15) -0.0004(12) 0.0067(13) 0.0146(13) C313 0.044(2) 0.0420(19) 0.0355(18) -0.0007(15) 0.0090(15) 0.0306(17) C314 0.0343(18) 0.060(2) 0.0326(18) -0.0012(16) 0.0096(15) 0.0318(18) C315 0.0259(16) 0.0462(19) 0.0267(16) 0.0018(14) 0.0112(13) 0.0142(15) C316 0.0249(15) 0.0296(15) 0.0209(14) 0.0012(12) 0.0077(12) 0.0122(13) C321 0.0218(14) 0.0228(14) 0.0211(14) -0.0022(11) 0.0078(11) 0.0069(12) C322 0.0237(15) 0.0326(17) 0.0292(16) -0.0048(13) 0.0071(13) 0.0091(13) C323 0.0236(16) 0.040(2) 0.039(2) -0.0142(16) 0.0082(14) -0.0020(14) C324 0.043(2) 0.0281(18) 0.053(2) -0.0055(16) 0.0255(19) -0.0019(16) C325 0.052(2) 0.0282(17) 0.041(2) 0.0096(15) 0.0188(18) 0.0079(16) C326 0.0346(17) 0.0250(15) 0.0283(16) 0.0022(13) 0.0073(14) 0.0060(14) C331 0.0226(14) 0.0292(15) 0.0210(14) 0.0027(11) 0.0077(11) 0.0152(12) C332 0.0363(17) 0.0309(16) 0.0275(16) 0.0056(13) 0.0137(13) 0.0194(14) C333 0.050(2) 0.0385(18) 0.042(2) 0.0168(15) 0.0239(17) 0.0314(17) C334 0.047(2) 0.061(2) 0.0369(19) 0.0238(17) 0.0194(17) 0.039(2) C335 0.041(2) 0.057(2) 0.0240(17) 0.0084(15) 0.0056(14) 0.0284(18) C336 0.0344(17) 0.0355(17) 0.0219(15) 0.0018(13) 0.0055(13) 0.0189(14) C411 0.0161(13) 0.0331(16) 0.0253(15) -0.0044(12) 0.0055(11) 0.0115(12) C412 0.0203(15) 0.0358(17) 0.0333(17) -0.0025(14) 0.0073(13) 0.0099(13) C413 0.0205(15) 0.0392(19) 0.046(2) -0.0077(16) 0.0073(14) 0.0066(14) C414 0.0196(15) 0.056(2) 0.0374(19) -0.0164(17) 0.0002(14) 0.0140(16) C415 0.0321(18) 0.067(3) 0.0284(18) -0.0002(17) 0.0018(14) 0.0280(18) C416 0.0261(16) 0.0416(19) 0.0287(16) 0.0020(14) 0.0073(13) 0.0150(14) C421 0.0210(14) 0.0277(15) 0.0235(14) -0.0019(12) 0.0051(11) 0.0125(12) C422 0.0226(15) 0.0330(17) 0.045(2) -0.0041(14) 0.0096(14) 0.0134(14) C423 0.0315(18) 0.0392(19) 0.053(2) -0.0031(16) 0.0086(16) 0.0238(16) C424 0.0410(19) 0.0290(17) 0.046(2) -0.0011(15) 0.0086(16) 0.0217(15) C425 0.0299(16) 0.0279(16) 0.0376(18) 0.0015(13) 0.0132(14) 0.0125(13) C426 0.0230(14) 0.0302(16) 0.0272(15) 0.0013(12) 0.0087(12) 0.0139(13) C431 0.0163(13) 0.0370(17) 0.0224(15) 0.0006(12) 0.0070(11) 0.0065(12) C432 0.0261(16) 0.0400(19) 0.0337(18) 0.0075(14) 0.0124(14) 0.0083(14) C433 0.0332(19) 0.057(2) 0.039(2) 0.0162(18) 0.0129(16) 0.0081(18) C434 0.044(2) 0.078(3) 0.030(2) 0.013(2) 0.0183(17) 0.013(2) C435 0.065(3) 0.080(3) 0.035(2) -0.001(2) 0.027(2) 0.029(3) C436 0.049(2) 0.058(2) 0.0313(19) 0.0005(17) 0.0200(17) 0.0261(19) P5 0.0306(4) 0.0378(5) 0.0346(5) 0.0019(4) 0.0057(4) 0.0174(4) F51 0.0498(15) 0.0688(17) 0.083(2) 0.0273(15) -0.0090(14) 0.0242(13) F52 0.0630(17) 0.0458(14) 0.0729(19) -0.0073(13) -0.0071(14) 0.0107(13) F53 0.085(2) 0.088(2) 0.096(2) 0.0335(18) 0.0597(19) 0.0507(18) F54 0.0552(14) 0.0417(12) 0.0549(14) -0.0041(10) -0.0003(11) 0.0262(11) F55 0.0753(19) 0.0795(19) 0.0724(19) -0.0024(15) 0.0432(16) 0.0281(16) F56 0.0596(16) 0.0539(15) 0.0760(18) 0.0105(13) -0.0035(13) 0.0341(13) P6 0.0286(4) 0.0450(5) 0.0304(4) 0.0071(4) 0.0092(3) 0.0199(4) F61 0.0666(16) 0.0767(17) 0.0426(13) -0.0084(12) 0.0073(12) 0.0475(14) F62 0.0275(10) 0.0460(12) 0.0549(13) 0.0035(10) 0.0109(9) 0.0176(9) F63 0.0585(14) 0.0551(14) 0.0596(15) 0.0247(11) 0.0272(12) 0.0357(12) F64 0.0362(12) 0.0869(18) 0.0594(15) 0.0237(13) 0.0187(11) 0.0376(13) F65 0.0535(14) 0.0649(15) 0.0557(14) 0.0301(12) 0.0300(12) 0.0359(12) F66 0.0459(13) 0.0572(14) 0.0391(12) -0.0026(10) 0.0062(10) 0.0233(11) Cl1B 0.0486(13) 0.0534(14) 0.0846(18) 0.0361(14) -0.0060(13) 0.0106(11) Cl1A 0.100(2) 0.0600(17) 0.183(4) 0.006(2) 0.090(3) 0.0314(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P2 2.2708(7) . ? Pt1 P1 2.2969(7) . ? Pt1 S2 2.3441(7) . ? Pt1 S1 2.3609(7) . ? Pt1 Cu1 2.9171(4) . ? Pt2 P3 2.2813(7) . ? Pt2 P4 2.2969(7) . ? Pt2 S1 2.3377(7) . ? Pt2 S2 2.3533(7) . ? Pt2 Cu1 2.9518(4) . ? Cu1 N21 2.017(3) . ? Cu1 N11 2.017(3) . ? Cu1 S2 2.2927(7) . ? Cu1 S1 2.2976(8) . ? P1 C121 1.820(3) . ? P1 C131 1.824(3) . ? P1 C111 1.838(3) . ? P2 C231 1.820(3) . ? P2 C211 1.827(3) . ? P2 C221 1.828(3) . ? P3 C331 1.823(3) . ? P3 C321 1.824(3) . ? P3 C311 1.832(3) . ? P4 C421 1.821(3) . ? P4 C411 1.825(3) . ? P4 C431 1.830(3) . ? N11 C15 1.341(4) . ? N11 C11 1.349(4) . ? N21 C25 1.342(4) . ? N21 C21 1.354(4) . ? C11 C12 1.392(5) . ? C11 C21 1.477(5) . ? C12 C13 1.366(6) . ? C13 C14 1.390(6) . ? C14 C15 1.387(5) . ? C22 C23 1.382(6) . ? C22 C21 1.388(5) . ? C23 C24 1.369(6) . ? C24 C25 1.390(5) . ? C111 C116 1.387(5) . ? C111 C112 1.408(5) . ? C112 C113 1.385(5) . ? C113 C114 1.372(6) . ? C114 C115 1.381(6) . ? C115 C116 1.392(5) . ? C121 C122 1.394(4) . ? C121 C126 1.399(4) . ? C122 C123 1.391(4) . ? C123 C124 1.378(5) . ? C124 C125 1.378(6) . ? C125 C126 1.387(5) . ? C131 C136 1.398(5) . ? C131 C132 1.407(5) . ? C132 C133 1.395(5) . ? C133 C134 1.388(7) . ? C134 C135 1.364(7) . ? C135 C136 1.393(6) . ? C211 C216 1.381(4) . ? C211 C212 1.398(4) . ? C212 C213 1.386(5) . ? C213 C214 1.386(5) . ? C214 C215 1.378(5) . ? C215 C216 1.391(4) . ? C221 C226 1.392(4) . ? C221 C222 1.398(4) . ? C222 C223 1.389(5) . ? C223 C224 1.379(6) . ? C224 C225 1.378(6) . ? C225 C226 1.389(5) . ? C231 C232 1.387(4) . ? C231 C236 1.397(4) . ? C232 C233 1.397(5) . ? C233 C234 1.376(6) . ? C234 C235 1.382(6) . ? C235 C236 1.388(5) . ? C311 C312 1.389(4) . ? C311 C316 1.397(4) . ? C312 C313 1.400(4) . ? C313 C314 1.382(5) . ? C314 C315 1.385(5) . ? C315 C316 1.395(4) . ? C321 C322 1.391(4) . ? C321 C326 1.402(4) . ? C322 C323 1.391(5) . ? C323 C324 1.376(6) . ? C324 C325 1.385(6) . ? C325 C326 1.393(5) . ? C331 C332 1.397(4) . ? C331 C336 1.398(4) . ? C332 C333 1.392(5) . ? C333 C334 1.383(5) . ? C334 C335 1.384(5) . ? C335 C336 1.391(5) . ? C411 C416 1.392(5) . ? C411 C412 1.392(4) . ? C412 C413 1.391(5) . ? C413 C414 1.378(6) . ? C414 C415 1.382(6) . ? C415 C416 1.396(5) . ? C421 C426 1.391(4) . ? C421 C422 1.403(4) . ? C422 C423 1.386(5) . ? C423 C424 1.380(5) . ? C424 C425 1.386(5) . ? C425 C426 1.391(4) . ? C431 C436 1.393(5) . ? C431 C432 1.396(5) . ? C432 C433 1.389(5) . ? C433 C434 1.379(6) . ? C434 C435 1.360(7) . ? C435 C436 1.401(5) . ? P5 F51 1.583(3) . ? P5 F55 1.589(3) . ? P5 F53 1.591(3) . ? P5 F52 1.595(3) . ? P5 F56 1.599(2) . ? P5 F54 1.601(2) . ? P6 F66 1.597(2) . ? P6 F64 1.598(2) . ? P6 F63 1.602(2) . ? P6 F61 1.603(2) . ? P6 F62 1.604(2) . ? P6 F65 1.607(2) . ? Cl1B Cl1A 1.054(4) . ? Cl1A Cl1A 1.892(7) 2_466 ? 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_3 _geom_angle_publ_flag P2 Pt1 P1 100.33(3) . . ? P2 Pt1 S2 92.57(2) . . ? P1 Pt1 S2 166.53(3) . . ? P2 Pt1 S1 170.70(2) . . ? P1 Pt1 S1 87.78(2) . . ? S2 Pt1 S1 79.07(2) . . ? P2 Pt1 Cu1 120.94(2) . . ? P1 Pt1 Cu1 118.29(2) . . ? S2 Pt1 Cu1 50.235(18) . . ? S1 Pt1 Cu1 50.267(18) . . ? P3 Pt2 P4 99.68(3) . . ? P3 Pt2 S1 92.46(2) . . ? P4 Pt2 S1 167.49(2) . . ? P3 Pt2 S2 170.70(2) . . ? P4 Pt2 S2 88.31(2) . . ? S1 Pt2 S2 79.35(2) . . ? P3 Pt2 Cu1 121.40(2) . . ? P4 Pt2 Cu1 119.67(2) . . ? S1 Pt2 Cu1 49.848(18) . . ? S2 Pt2 Cu1 49.653(18) . . ? N21 Cu1 N11 80.82(11) . . ? N21 Cu1 S2 176.53(8) . . ? N11 Cu1 S2 99.56(8) . . ? N21 Cu1 S1 98.72(8) . . ? N11 Cu1 S1 171.01(8) . . ? S2 Cu1 S1 81.45(3) . . ? N21 Cu1 Pt1 130.86(8) . . ? N11 Cu1 Pt1 121.68(8) . . ? S2 Cu1 Pt1 51.805(18) . . ? S1 Cu1 Pt1 52.207(18) . . ? N21 Cu1 Pt2 126.12(8) . . ? N11 Cu1 Pt2 135.95(8) . . ? S2 Cu1 Pt2 51.470(18) . . ? S1 Cu1 Pt2 51.050(18) . . ? Pt1 Cu1 Pt2 70.018(9) . . ? Cu1 S1 Pt2 79.10(2) . . ? Cu1 S1 Pt1 77.53(2) . . ? Pt2 S1 Pt1 91.55(2) . . ? Cu1 S2 Pt1 77.96(2) . . ? Cu1 S2 Pt2 78.88(2) . . ? Pt1 S2 Pt2 91.58(2) . . ? C121 P1 C131 105.82(14) . . ? C121 P1 C111 102.98(14) . . ? C131 P1 C111 105.64(15) . . ? C121 P1 Pt1 111.86(10) . . ? C131 P1 Pt1 106.53(10) . . ? C111 P1 Pt1 122.79(10) . . ? C231 P2 C211 101.63(13) . . ? C231 P2 C221 108.36(14) . . ? C211 P2 C221 105.85(13) . . ? C231 P2 Pt1 118.32(10) . . ? C211 P2 Pt1 112.46(9) . . ? C221 P2 Pt1 109.35(10) . . ? C331 P3 C321 111.35(14) . . ? C331 P3 C311 102.50(13) . . ? C321 P3 C311 104.33(13) . . ? C331 P3 Pt2 115.87(10) . . ? C321 P3 Pt2 108.26(9) . . ? C311 P3 Pt2 113.91(9) . . ? C421 P4 C411 104.38(14) . . ? C421 P4 C431 106.12(14) . . ? C411 P4 C431 104.07(14) . . ? C421 P4 Pt2 112.81(9) . . ? C411 P4 Pt2 120.51(9) . . ? C431 P4 Pt2 107.82(10) . . ? C15 N11 C11 119.5(3) . . ? C15 N11 Cu1 126.4(2) . . ? C11 N11 Cu1 114.0(2) . . ? C25 N21 C21 119.5(3) . . ? C25 N21 Cu1 126.0(2) . . ? C21 N21 Cu1 114.2(2) . . ? N11 C11 C12 120.9(3) . . ? N11 C11 C21 115.2(3) . . ? C12 C11 C21 123.9(3) . . ? C13 C12 C11 119.3(4) . . ? C12 C13 C14 120.0(4) . . ? C15 C14 C13 118.0(4) . . ? C23 C22 C21 118.7(4) . . ? C24 C23 C22 120.0(4) . . ? C23 C24 C25 119.1(4) . . ? N11 C15 C14 122.2(4) . . ? N21 C25 C24 121.4(4) . . ? N21 C21 C22 121.3(3) . . ? N21 C21 C11 114.6(3) . . ? C22 C21 C11 124.1(3) . . ? C116 C111 C112 118.7(3) . . ? C116 C111 P1 118.9(2) . . ? C112 C111 P1 122.4(3) . . ? C113 C112 C111 119.8(4) . . ? C114 C113 C112 121.1(4) . . ? C113 C114 C115 119.6(3) . . ? C114 C115 C116 120.4(4) . . ? C111 C116 C115 120.4(3) . . ? C122 C121 C126 119.2(3) . . ? C122 C121 P1 120.8(2) . . ? C126 C121 P1 119.9(3) . . ? C123 C122 C121 120.1(3) . . ? C124 C123 C122 119.9(3) . . ? C125 C124 C123 120.6(3) . . ? C124 C125 C126 120.0(3) . . ? C125 C126 C121 120.1(3) . . ? C136 C131 C132 118.7(3) . . ? C136 C131 P1 121.3(3) . . ? C132 C131 P1 119.4(2) . . ? C133 C132 C131 119.6(4) . . ? C134 C133 C132 120.5(4) . . ? C135 C134 C133 119.9(4) . . ? C134 C135 C136 120.7(4) . . ? C135 C136 C131 120.3(4) . . ? C216 C211 C212 118.7(3) . . ? C216 C211 P2 123.2(2) . . ? C212 C211 P2 117.7(2) . . ? C213 C212 C211 120.8(3) . . ? C212 C213 C214 119.9(3) . . ? C215 C214 C213 119.6(3) . . ? C214 C215 C216 120.6(3) . . ? C211 C216 C215 120.4(3) . . ? C226 C221 C222 118.8(3) . . ? C226 C221 P2 123.9(2) . . ? C222 C221 P2 117.2(2) . . ? C223 C222 C221 120.5(3) . . ? C224 C223 C222 119.8(3) . . ? C225 C224 C223 120.3(3) . . ? C224 C225 C226 120.3(3) . . ? C225 C226 C221 120.3(3) . . ? C232 C231 C236 119.3(3) . . ? C232 C231 P2 120.2(2) . . ? C236 C231 P2 120.5(2) . . ? C231 C232 C233 120.1(3) . . ? C234 C233 C232 119.7(3) . . ? C233 C234 C235 120.7(3) . . ? C234 C235 C236 119.6(3) . . ? C235 C236 C231 120.2(3) . . ? C312 C311 C316 119.1(3) . . ? C312 C311 P3 123.4(2) . . ? C316 C311 P3 117.4(2) . . ? C311 C312 C313 120.1(3) . . ? C314 C313 C312 120.2(3) . . ? C313 C314 C315 120.3(3) . . ? C314 C315 C316 119.5(3) . . ? C315 C316 C311 120.7(3) . . ? C322 C321 C326 118.5(3) . . ? C322 C321 P3 126.0(2) . . ? C326 C321 P3 115.5(2) . . ? C321 C322 C323 120.2(3) . . ? C324 C323 C322 120.9(3) . . ? C323 C324 C325 119.9(3) . . ? C324 C325 C326 119.7(4) . . ? C325 C326 C321 120.9(3) . . ? C332 C331 C336 119.1(3) . . ? C332 C331 P3 118.3(2) . . ? C336 C331 P3 122.5(2) . . ? C333 C332 C331 120.4(3) . . ? C334 C333 C332 119.9(3) . . ? C333 C334 C335 120.1(3) . . ? C334 C335 C336 120.3(3) . . ? C335 C336 C331 119.9(3) . . ? C416 C411 C412 119.0(3) . . ? C416 C411 P4 119.9(2) . . ? C412 C411 P4 121.1(2) . . ? C413 C412 C411 120.4(3) . . ? C414 C413 C412 120.2(3) . . ? C413 C414 C415 120.0(3) . . ? C414 C415 C416 120.1(4) . . ? C411 C416 C415 120.3(3) . . ? C426 C421 C422 118.9(3) . . ? C426 C421 P4 120.1(2) . . ? C422 C421 P4 120.9(2) . . ? C423 C422 C421 119.9(3) . . ? C424 C423 C422 120.6(3) . . ? C423 C424 C425 120.1(3) . . ? C424 C425 C426 119.7(3) . . ? C421 C426 C425 120.7(3) . . ? C436 C431 C432 118.7(3) . . ? C436 C431 P4 123.6(3) . . ? C432 C431 P4 117.7(2) . . ? C433 C432 C431 120.9(4) . . ? C434 C433 C432 119.8(4) . . ? C435 C434 C433 119.9(4) . . ? C434 C435 C436 121.5(4) . . ? C431 C436 C435 119.2(4) . . ? F51 P5 F55 90.94(18) . . ? F51 P5 F53 90.62(17) . . ? F55 P5 F53 178.43(18) . . ? F51 P5 F52 91.15(16) . . ? F55 P5 F52 91.33(17) . . ? F53 P5 F52 88.77(18) . . ? F51 P5 F56 179.70(18) . . ? F55 P5 F56 89.35(17) . . ? F53 P5 F56 89.08(17) . . ? F52 P5 F56 88.90(15) . . ? F51 P5 F54 90.08(14) . . ? F55 P5 F54 88.84(15) . . ? F53 P5 F54 91.03(16) . . ? F52 P5 F54 178.75(16) . . ? F56 P5 F54 89.87(13) . . ? F66 P6 F64 90.40(13) . . ? F66 P6 F63 89.94(13) . . ? F64 P6 F63 90.01(13) . . ? F66 P6 F61 179.75(15) . . ? F64 P6 F61 89.63(14) . . ? F63 P6 F61 90.31(14) . . ? F66 P6 F62 89.69(12) . . ? F64 P6 F62 179.91(17) . . ? F63 P6 F62 90.02(12) . . ? F61 P6 F62 90.28(13) . . ? F66 P6 F65 89.82(13) . . ? F64 P6 F65 90.25(13) . . ? F63 P6 F65 179.64(14) . . ? F61 P6 F65 89.93(14) . . ? F62 P6 F65 89.72(12) . . ? Cl1B Cl1A Cl1A 138.1(5) . 2_466 ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 26.53 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 1.619 _refine_diff_density_min -1.107 _refine_diff_density_rms 0.080 data_03053 _database_code_depnum_ccdc_archive 'CCDC 267435' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C77 H67 Cu O2 P4 Pt2 S2)(F6 P).(C H2 Cl2)' _chemical_formula_sum 'C78 H69 Cl2 Cu F6 O2 P5 Pt2 S2' _chemical_formula_weight 1895.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.290(6) _cell_length_b 16.474(5) _cell_length_c 24.193(7) _cell_angle_alpha 90.00 _cell_angle_beta 101.785(5) _cell_angle_gamma 90.00 _cell_volume 7526(4) _cell_formula_units_Z 4 _cell_measurement_temperature 290(2) _cell_measurement_reflns_used 9134 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 26.36 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.673 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3732 _exptl_absorpt_coefficient_mu 4.282 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.320 _exptl_absorpt_correction_T_max 0.604 _exptl_absorpt_process_details ; absorption correction based on 13511 reflections (SADABS); Rint 0.105 before correction and 0.030 after. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 290(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31103 _diffrn_reflns_av_R_equivalents 0.0699 _diffrn_reflns_av_sigmaI/netI 0.0553 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 27.00 _reflns_number_total 8205 _reflns_number_gt 5942 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; The cation is located on a 2 fold axis, the asymmetric unit is one half of the ion with the axis through Cu1, C3 and H3. The PF6 was refined as disordered. The Ch2Cl2 is also located on a special position. The highest residual peak 1.84e is located 0.9A from the Pt atom. An analytical absorption correction was not possible due to the lack of clear faces. 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^)+(0.0445P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8205 _refine_ls_number_parameters 453 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0576 _refine_ls_R_factor_gt 0.0397 _refine_ls_wR_factor_ref 0.0880 _refine_ls_wR_factor_gt 0.0821 _refine_ls_goodness_of_fit_ref 0.935 _refine_ls_restrained_S_all 0.935 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 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 _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.514294(9) 0.275783(12) 0.820138(6) 0.04502(8) Uani 1 1 d . . . Cu1 Cu 0.5000 0.42205(6) 0.7500 0.0643(3) Uani 1 2 d S . . S1 S 0.57847(6) 0.31670(9) 0.75364(4) 0.0520(3) Uani 1 1 d . . . P1 P 0.61399(7) 0.24823(8) 0.88526(5) 0.0469(3) Uani 1 1 d . . . P2 P 0.43211(7) 0.25295(11) 0.87405(5) 0.0613(4) Uani 1 1 d . . . O1 O 0.4338(2) 0.5017(3) 0.71124(15) 0.0816(12) Uani 1 1 d . . . C1 C 0.4437(3) 0.5776(4) 0.7160(2) 0.0758(17) Uani 1 1 d . . . C2 C 0.3849(4) 0.6293(4) 0.6818(3) 0.095(2) Uani 1 1 d . . . H2A H 0.3392 0.6025 0.6801 0.143 Uiso 1 1 d R . . H2B H 0.3933 0.6360 0.6435 0.143 Uiso 1 1 d R . . H2C H 0.3845 0.6826 0.6996 0.143 Uiso 1 1 d R . . C3 C 0.5000 0.6159(6) 0.7500 0.083(3) Uani 1 2 d S . . H3 H 0.5000 0.6736 0.7500 0.100 Uiso 1 2 calc SR . . C4 C 0.6247(3) 0.3264(3) 0.93948(18) 0.0548(12) Uani 1 1 d . . . C5 C 0.6185(3) 0.4057(4) 0.9202(2) 0.0676(15) Uani 1 1 d . . . H5 H 0.6093 0.4160 0.8808 0.081 Uiso 1 1 calc R . . C6 C 0.6252(4) 0.4688(4) 0.9566(2) 0.087(2) Uani 1 1 d . . . H6 H 0.6211 0.5229 0.9427 0.105 Uiso 1 1 calc R . . C7 C 0.6381(4) 0.4544(5) 1.0140(3) 0.098(2) Uani 1 1 d . . . H7 H 0.6437 0.4987 1.0397 0.118 Uiso 1 1 calc R . . C8 C 0.6426(4) 0.3773(5) 1.0336(2) 0.089(2) Uani 1 1 d . . . H8 H 0.6502 0.3677 1.0731 0.107 Uiso 1 1 calc R . . C9 C 0.6364(3) 0.3125(4) 0.9968(2) 0.0669(15) Uani 1 1 d . . . H9 H 0.6402 0.2585 1.0109 0.080 Uiso 1 1 calc R . . C10 C 0.6972(2) 0.2526(3) 0.86054(19) 0.0465(11) Uani 1 1 d . . . C11 C 0.7500(3) 0.3074(3) 0.8789(2) 0.0609(13) Uani 1 1 d . . . H11 H 0.7443 0.3467 0.9063 0.073 Uiso 1 1 calc R . . C12 C 0.8118(3) 0.3066(4) 0.8580(3) 0.0803(17) Uani 1 1 d . . . H12 H 0.8482 0.3448 0.8714 0.096 Uiso 1 1 calc R . . C13 C 0.8202(4) 0.2506(5) 0.8181(3) 0.087(2) Uani 1 1 d . . . H13 H 0.8620 0.2506 0.8030 0.105 Uiso 1 1 calc R . . C14 C 0.7682(4) 0.1948(5) 0.8000(3) 0.089(2) Uani 1 1 d . . . H14 H 0.7745 0.1551 0.7730 0.107 Uiso 1 1 calc R . . C15 C 0.7061(3) 0.1952(4) 0.8207(2) 0.0667(15) Uani 1 1 d . . . H15 H 0.6699 0.1565 0.8076 0.080 Uiso 1 1 calc R . . C16 C 0.6197(3) 0.1479(3) 0.9156(2) 0.0554(12) Uani 1 1 d . . . C17 C 0.6714(3) 0.1260(4) 0.9618(2) 0.0705(16) Uani 1 1 d . . . H17 H 0.7046 0.1652 0.9798 0.085 Uiso 1 1 calc R . . C18 C 0.6746(4) 0.0491(5) 0.9815(3) 0.100(2) Uani 1 1 d . . . H18 H 0.7094 0.0350 1.0138 0.120 Uiso 1 1 calc R . . C19 C 0.6290(4) -0.0080(5) 0.9557(3) 0.116(3) Uani 1 1 d . . . H19 H 0.6312 -0.0616 0.9706 0.140 Uiso 1 1 calc R . . C20 C 0.5799(4) 0.0106(5) 0.9088(3) 0.114(3) Uani 1 1 d . . . H20 H 0.5492 -0.0301 0.8897 0.137 Uiso 1 1 calc R . . C21 C 0.5753(3) 0.0887(4) 0.8892(3) 0.0827(18) Uani 1 1 d . . . H21 H 0.5405 0.1021 0.8567 0.099 Uiso 1 1 calc R . . C22 C 0.4581(3) 0.2506(5) 0.9512(2) 0.0762(18) Uani 1 1 d . . . C23 C 0.4802(3) 0.1788(5) 0.9777(2) 0.093(2) Uani 1 1 d . . . H23 H 0.4815 0.1308 0.9563 0.112 Uiso 1 1 calc R . . C24 C 0.5008(4) 0.1767(7) 1.0364(3) 0.115(3) Uani 1 1 d . . . H24 H 0.5171 0.1274 1.0550 0.138 Uiso 1 1 calc R . . C25 C 0.4976(4) 0.2442(9) 1.0665(3) 0.147(5) Uani 1 1 d . . . H25 H 0.5098 0.2415 1.1066 0.177 Uiso 1 1 calc R . . C26 C 0.4769(4) 0.3184(8) 1.0407(3) 0.142(4) Uani 1 1 d . . . H26 H 0.4771 0.3666 1.0623 0.170 Uiso 1 1 calc R . . C27 C 0.4561(3) 0.3195(6) 0.9822(2) 0.104(3) Uani 1 1 d . . . H27 H 0.4403 0.3689 0.9636 0.124 Uiso 1 1 calc R . . C28 C 0.3830(3) 0.1596(4) 0.8571(2) 0.0738(18) Uani 1 1 d . . . C29 C 0.3357(3) 0.1327(6) 0.8895(3) 0.104(3) Uani 1 1 d . . . H29 H 0.3299 0.1618 0.9221 0.125 Uiso 1 1 calc R . . C30 C 0.2974(5) 0.0630(8) 0.8734(4) 0.135(4) Uani 1 1 d . . . H30 H 0.2654 0.0442 0.8957 0.162 Uiso 1 1 calc R . . C31 C 0.3036(5) 0.0208(6) 0.8273(4) 0.136(4) Uani 1 1 d . . . H31 H 0.2756 -0.0263 0.8169 0.163 Uiso 1 1 calc R . . C32 C 0.3507(4) 0.0460(5) 0.7950(3) 0.101(2) Uani 1 1 d . . . H32 H 0.3555 0.0160 0.7625 0.121 Uiso 1 1 calc R . . C33 C 0.3911(3) 0.1155(4) 0.8099(3) 0.0758(17) Uani 1 1 d . . . H33 H 0.4240 0.1327 0.7880 0.091 Uiso 1 1 calc R . . C34 C 0.3675(3) 0.3351(5) 0.8600(2) 0.080(2) Uani 1 1 d . . . C35 C 0.2946(4) 0.3205(6) 0.8475(3) 0.110(3) Uani 1 1 d . . . H35 H 0.2774 0.2665 0.8480 0.132 Uiso 1 1 calc R . . C36 C 0.2478(7) 0.3833(9) 0.8348(4) 0.165(6) Uani 1 1 d . . . H36 H 0.1983 0.3730 0.8253 0.198 Uiso 1 1 calc R . . C37 C 0.2721(9) 0.4596(10) 0.8356(5) 0.184(8) Uani 1 1 d . . . H37 H 0.2390 0.5030 0.8289 0.221 Uiso 1 1 calc R . . C38 C 0.3450(6) 0.4778(6) 0.8462(3) 0.133(4) Uani 1 1 d . . . H38 H 0.3612 0.5320 0.8448 0.159 Uiso 1 1 calc R . . C39 C 0.3918(4) 0.4145(5) 0.8586(2) 0.094(2) Uani 1 1 d . . . H39 H 0.4412 0.4250 0.8663 0.113 Uiso 1 1 calc R . . P3 P 0.5000 0.8847(2) 0.7500 0.1425(16) Uani 1 2 d S . . F1 F 0.4657(4) 0.8865(7) 0.8017(4) 0.281(6) Uani 1 1 d . . . F2 F 0.5000 0.9697(7) 0.7500 0.303(9) Uani 1 2 d S . . F3 F 0.5716(5) 0.9033(12) 0.7823(5) 0.271(7) Uani 0.75 1 d P . . F4 F 0.4603(10) 0.8131(8) 0.7200(8) 0.326(10) Uani 0.75 1 d P . . C40 C 0.2989(8) 0.2415(10) 0.0391(7) 0.099(4) Uani 0.50 1 d P . . H40A H 0.2962 0.2464 0.0794 0.119 Uiso 0.50 1 calc PR . . H40B H 0.3474 0.2250 0.0360 0.119 Uiso 0.50 1 calc PR . . Cl1 Cl 0.2282(2) 0.1694(3) -0.00128(19) 0.2309(17) Uani 1 1 d . . . 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 0.04502(12) 0.05994(13) 0.03140(10) 0.00251(8) 0.01086(7) 0.00293(9) Cu1 0.0774(6) 0.0642(6) 0.0467(5) 0.000 0.0020(4) 0.000 S1 0.0496(7) 0.0753(9) 0.0316(5) -0.0003(6) 0.0096(5) -0.0068(7) P1 0.0463(7) 0.0569(7) 0.0379(6) 0.0026(5) 0.0095(5) -0.0010(6) P2 0.0477(7) 0.1005(11) 0.0386(7) 0.0143(7) 0.0158(6) 0.0147(8) O1 0.088(3) 0.072(3) 0.073(3) 0.003(2) -0.012(2) 0.003(2) C1 0.080(4) 0.072(4) 0.072(4) 0.006(3) 0.010(3) 0.011(4) C2 0.089(5) 0.084(5) 0.102(5) 0.001(4) -0.004(4) 0.014(4) C3 0.085(6) 0.065(6) 0.090(6) 0.000 -0.005(5) 0.000 C4 0.053(3) 0.069(4) 0.044(3) 0.000(2) 0.012(2) 0.008(3) C5 0.080(4) 0.073(4) 0.048(3) -0.003(3) 0.011(3) 0.013(3) C6 0.124(6) 0.069(4) 0.067(4) -0.011(3) 0.016(4) 0.013(4) C7 0.138(7) 0.095(5) 0.065(4) -0.022(4) 0.029(4) 0.017(5) C8 0.116(6) 0.107(6) 0.046(3) -0.013(4) 0.019(3) 0.004(5) C9 0.076(4) 0.081(4) 0.045(3) -0.001(3) 0.016(3) 0.005(3) C10 0.040(3) 0.056(3) 0.043(2) 0.005(2) 0.008(2) -0.004(2) C11 0.058(3) 0.063(3) 0.061(3) 0.002(3) 0.010(3) -0.009(3) C12 0.059(4) 0.088(5) 0.093(4) 0.009(4) 0.013(3) -0.018(4) C13 0.061(4) 0.120(6) 0.088(5) 0.016(4) 0.033(4) -0.005(4) C14 0.076(4) 0.123(6) 0.074(4) -0.016(4) 0.029(3) 0.010(4) C15 0.051(3) 0.092(4) 0.061(3) -0.014(3) 0.021(3) -0.010(3) C16 0.050(3) 0.062(3) 0.056(3) 0.006(2) 0.013(2) -0.002(3) C17 0.063(3) 0.075(4) 0.066(3) 0.020(3) -0.005(3) -0.007(3) C18 0.084(5) 0.093(5) 0.107(5) 0.047(4) -0.017(4) -0.008(4) C19 0.115(6) 0.080(5) 0.142(7) 0.052(5) -0.003(5) -0.009(5) C20 0.101(6) 0.082(5) 0.142(7) 0.032(5) -0.012(5) -0.032(5) C21 0.074(4) 0.071(4) 0.092(4) 0.019(3) -0.012(3) -0.015(3) C22 0.051(3) 0.143(6) 0.037(3) 0.021(3) 0.015(2) 0.013(4) C23 0.059(4) 0.161(7) 0.061(4) 0.047(4) 0.015(3) -0.006(4) C24 0.062(4) 0.209(11) 0.071(5) 0.054(6) 0.008(4) -0.009(6) C25 0.072(5) 0.328(16) 0.042(4) 0.042(6) 0.012(4) 0.019(7) C26 0.089(5) 0.289(13) 0.045(4) -0.014(6) 0.009(3) 0.063(7) C27 0.076(4) 0.187(8) 0.048(3) -0.002(4) 0.014(3) 0.049(5) C28 0.043(3) 0.112(5) 0.065(3) 0.035(3) 0.008(3) 0.002(3) C29 0.056(4) 0.172(8) 0.084(4) 0.047(5) 0.016(3) -0.015(5) C30 0.073(5) 0.206(12) 0.119(7) 0.088(8) 0.000(5) -0.030(7) C31 0.093(6) 0.125(8) 0.167(9) 0.091(7) -0.026(7) -0.032(6) C32 0.085(5) 0.081(5) 0.120(6) 0.020(4) -0.016(4) 0.001(4) C33 0.051(3) 0.084(4) 0.088(4) 0.025(4) 0.002(3) 0.001(3) C34 0.081(4) 0.129(6) 0.033(3) 0.003(3) 0.018(3) 0.045(4) C35 0.073(5) 0.179(8) 0.076(4) 0.022(5) 0.010(4) 0.052(6) C36 0.121(9) 0.259(16) 0.102(7) -0.002(10) -0.010(6) 0.104(12) C37 0.191(15) 0.248(17) 0.090(6) -0.041(10) -0.029(8) 0.150(15) C38 0.195(10) 0.130(7) 0.063(4) -0.025(4) 0.005(6) 0.073(8) C39 0.109(6) 0.124(7) 0.047(3) -0.018(4) 0.012(3) 0.048(5) P3 0.075(2) 0.090(3) 0.248(5) 0.000 -0.002(3) 0.000 F1 0.135(6) 0.415(16) 0.295(10) 0.184(11) 0.046(6) -0.014(8) F2 0.42(2) 0.124(8) 0.45(2) 0.000 0.30(2) 0.000 F3 0.108(6) 0.43(2) 0.241(11) 0.036(14) -0.038(7) -0.041(10) F4 0.34(2) 0.169(9) 0.40(2) 0.025(13) -0.102(15) -0.127(13) C40 0.071(9) 0.102(11) 0.134(13) -0.003(9) 0.045(9) -0.005(9) Cl1 0.189(3) 0.213(4) 0.329(5) -0.028(4) 0.144(3) -0.026(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P1 2.2692(13) . ? Pt1 P2 2.2805(14) . ? Pt1 S1 2.3213(12) . ? Pt1 S1 2.3533(13) 2_656 ? Pt1 Cu1 2.9275(10) . ? Cu1 O1 1.935(4) 2_656 ? Cu1 O1 1.935(4) . ? Cu1 S1 2.2927(16) 2_656 ? Cu1 S1 2.2927(16) . ? Cu1 Pt1 2.9275(10) 2_656 ? S1 Pt1 2.3533(13) 2_656 ? P1 C16 1.802(5) . ? P1 C4 1.819(5) . ? P1 C10 1.826(5) . ? P2 C28 1.809(7) . ? P2 C34 1.823(7) . ? P2 C22 1.831(5) . ? O1 C1 1.267(7) . ? C1 C3 1.374(7) . ? C1 C2 1.520(8) . ? C3 C1 1.374(7) 2_656 ? C4 C9 1.377(6) . ? C4 C5 1.384(7) . ? C5 C6 1.351(7) . ? C6 C7 1.380(8) . ? C7 C8 1.353(9) . ? C8 C9 1.381(8) . ? C10 C11 1.365(7) . ? C10 C15 1.385(7) . ? C11 C12 1.385(8) . ? C12 C13 1.369(9) . ? C13 C14 1.366(9) . ? C14 C15 1.390(8) . ? C16 C21 1.367(7) . ? C16 C17 1.385(7) . ? C17 C18 1.351(9) . ? C18 C19 1.352(9) . ? C19 C20 1.357(9) . ? C20 C21 1.368(8) . ? C22 C27 1.366(10) . ? C22 C23 1.372(10) . ? C23 C24 1.394(8) . ? C24 C25 1.337(14) . ? C25 C26 1.394(15) . ? C26 C27 1.389(8) . ? C28 C33 1.388(8) . ? C28 C29 1.391(8) . ? C29 C30 1.378(12) . ? C30 C31 1.339(13) . ? C31 C32 1.378(11) . ? C32 C33 1.390(9) . ? C34 C39 1.393(10) . ? C34 C35 1.399(10) . ? C35 C36 1.366(13) . ? C36 C37 1.340(19) . ? C37 C38 1.410(16) . ? C38 C39 1.370(10) . ? P3 F2 1.400(11) . ? P3 F3 1.473(9) . ? P3 F3 1.473(9) 2_656 ? P3 F4 1.509(12) . ? P3 F4 1.509(12) 2_656 ? P3 F1 1.531(9) . ? P3 F1 1.531(9) 2_656 ? F3 F4 1.605(19) 2_656 ? F4 F3 1.605(18) 2_656 ? C40 Cl1 1.752(16) 7 ? C40 Cl1 1.919(15) . ? Cl1 C40 1.752(16) 7 ? 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_3 _geom_angle_publ_flag P1 Pt1 P2 99.17(5) . . ? P1 Pt1 S1 92.46(5) . . ? P2 Pt1 S1 167.35(5) . . ? P1 Pt1 S1 171.60(5) . 2_656 ? P2 Pt1 S1 88.36(5) . 2_656 ? S1 Pt1 S1 79.73(5) . 2_656 ? P1 Pt1 Cu1 122.22(4) . . ? P2 Pt1 Cu1 118.24(4) . . ? S1 Pt1 Cu1 50.19(4) . . ? S1 Pt1 Cu1 50.03(4) 2_656 . ? O1 Cu1 O1 94.6(3) 2_656 . ? O1 Cu1 S1 153.81(12) 2_656 2_656 ? O1 Cu1 S1 97.44(14) . 2_656 ? O1 Cu1 S1 97.44(14) 2_656 . ? O1 Cu1 S1 153.81(12) . . ? S1 Cu1 S1 81.61(7) 2_656 . ? O1 Cu1 Pt1 144.48(13) 2_656 2_656 ? O1 Cu1 Pt1 107.62(12) . 2_656 ? S1 Cu1 Pt1 51.05(4) 2_656 2_656 ? S1 Cu1 Pt1 51.87(4) . 2_656 ? O1 Cu1 Pt1 107.62(12) 2_656 . ? O1 Cu1 Pt1 144.48(13) . . ? S1 Cu1 Pt1 51.87(4) 2_656 . ? S1 Cu1 Pt1 51.05(4) . . ? Pt1 Cu1 Pt1 69.21(3) 2_656 . ? Cu1 S1 Pt1 78.76(4) . . ? Cu1 S1 Pt1 78.10(4) . 2_656 ? Pt1 S1 Pt1 90.68(5) . 2_656 ? C16 P1 C4 111.5(2) . . ? C16 P1 C10 100.7(2) . . ? C4 P1 C10 103.3(2) . . ? C16 P1 Pt1 116.04(17) . . ? C4 P1 Pt1 108.31(17) . . ? C10 P1 Pt1 116.23(15) . . ? C28 P2 C34 106.4(3) . . ? C28 P2 C22 103.6(3) . . ? C34 P2 C22 103.9(3) . . ? C28 P2 Pt1 113.8(2) . . ? C34 P2 Pt1 107.4(2) . . ? C22 P2 Pt1 120.59(19) . . ? C1 O1 Cu1 123.6(4) . . ? O1 C1 C3 126.4(6) . . ? O1 C1 C2 114.9(6) . . ? C3 C1 C2 118.6(6) . . ? C1 C3 C1 125.4(9) . 2_656 ? C9 C4 C5 118.7(5) . . ? C9 C4 P1 125.4(4) . . ? C5 C4 P1 115.9(4) . . ? C6 C5 C4 121.1(5) . . ? C5 C6 C7 119.8(6) . . ? C8 C7 C6 120.0(6) . . ? C7 C8 C9 120.6(6) . . ? C4 C9 C8 119.8(6) . . ? C11 C10 C15 119.2(5) . . ? C11 C10 P1 124.6(4) . . ? C15 C10 P1 116.2(4) . . ? C10 C11 C12 121.0(5) . . ? C13 C12 C11 120.0(6) . . ? C14 C13 C12 119.5(6) . . ? C13 C14 C15 120.8(6) . . ? C10 C15 C14 119.5(6) . . ? C21 C16 C17 118.0(5) . . ? C21 C16 P1 118.9(4) . . ? C17 C16 P1 122.8(4) . . ? C18 C17 C16 120.2(6) . . ? C17 C18 C19 120.8(6) . . ? C18 C19 C20 120.4(7) . . ? C19 C20 C21 119.2(7) . . ? C16 C21 C20 121.3(6) . . ? C27 C22 C23 120.0(6) . . ? C27 C22 P2 120.7(5) . . ? C23 C22 P2 119.3(6) . . ? C22 C23 C24 119.7(8) . . ? C25 C24 C23 119.9(9) . . ? C24 C25 C26 121.7(8) . . ? C27 C26 C25 117.7(10) . . ? C22 C27 C26 121.0(8) . . ? C33 C28 C29 119.5(7) . . ? C33 C28 P2 119.3(4) . . ? C29 C28 P2 121.1(6) . . ? C30 C29 C28 118.8(8) . . ? C31 C30 C29 122.2(9) . . ? C30 C31 C32 119.8(10) . . ? C31 C32 C33 120.0(8) . . ? C28 C33 C32 119.5(7) . . ? C39 C34 C35 118.9(7) . . ? C39 C34 P2 118.8(6) . . ? C35 C34 P2 122.2(7) . . ? C36 C35 C34 120.6(11) . . ? C37 C36 C35 119.6(14) . . ? C36 C37 C38 122.3(13) . . ? C39 C38 C37 117.8(11) . . ? C38 C39 C34 120.7(9) . . ? F2 P3 F3 78.0(8) . . ? F2 P3 F3 78.0(8) . 2_656 ? F3 P3 F3 156.0(16) . 2_656 ? F2 P3 F4 141.4(6) . . ? F3 P3 F4 138.3(14) . . ? F3 P3 F4 65.1(7) 2_656 . ? F2 P3 F4 141.4(6) . 2_656 ? F3 P3 F4 65.1(7) . 2_656 ? F3 P3 F4 138.3(14) 2_656 2_656 ? F4 P3 F4 77.2(12) . 2_656 ? F2 P3 F1 88.9(5) . . ? F3 P3 F1 94.5(6) . . ? F3 P3 F1 85.1(6) 2_656 . ? F4 P3 F1 98.4(9) . . ? F4 P3 F1 83.3(9) 2_656 . ? F2 P3 F1 88.9(5) . 2_656 ? F3 P3 F1 85.1(6) . 2_656 ? F3 P3 F1 94.5(6) 2_656 2_656 ? F4 P3 F1 83.3(9) . 2_656 ? F4 P3 F1 98.4(9) 2_656 2_656 ? F1 P3 F1 177.9(9) . 2_656 ? P3 F3 F4 58.5(6) . 2_656 ? P3 F4 F3 56.4(6) . 2_656 ? Cl1 C40 Cl1 98.4(8) 7 . ? C40 Cl1 C40 81.6(8) 7 . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.846 _refine_diff_density_min -0.657 _refine_diff_density_rms 0.123 data_03078 _database_code_depnum_ccdc_archive 'CCDC 267436' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C80 H64 Cu F3 O2 P4 Pt2 S3)+ (F6 P)- 0.5(C H2 Cl2)' _chemical_formula_sum 'C80.50 H65 Cl Cu F9 O2 P5 Pt2 S3' _chemical_formula_weight 1975.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 22.6729(12) _cell_length_b 14.5027(8) _cell_length_c 24.5012(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.0540(10) _cell_angle_gamma 90.00 _cell_volume 8056.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 22148 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 28.61 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.629 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3880 _exptl_absorpt_coefficient_mu 4.002 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.489 _exptl_absorpt_correction_T_max 0.801 _exptl_absorpt_process_details ; absorption correction based on 33367 reflections (SADABS); Rint 0.108 before correction and 0.039 after. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 56683 _diffrn_reflns_av_R_equivalents 0.0407 _diffrn_reflns_av_sigmaI/netI 0.0396 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 26.00 _reflns_number_total 15818 _reflns_number_gt 12903 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Part of the complex was disordered with the Cu bridging ligand in a 50% either or site with a symmetry related complex ion. The PF6- ion was also disordered over two sites. 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^)+(0.0518P)^2^+21.5831P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15818 _refine_ls_number_parameters 868 _refine_ls_number_restraints 72 _refine_ls_R_factor_all 0.0564 _refine_ls_R_factor_gt 0.0434 _refine_ls_wR_factor_ref 0.1147 _refine_ls_wR_factor_gt 0.1101 _refine_ls_goodness_of_fit_ref 1.121 _refine_ls_restrained_S_all 1.120 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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 _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.460298(8) 0.594129(15) 0.223226(9) 0.02108(7) Uani 1 1 d . . . Pt2 Pt 0.539716(8) 0.405883(15) 0.223212(9) 0.02105(7) Uani 1 1 d . . . P1 P 0.51474(6) 0.25523(10) 0.23331(7) 0.0249(3) Uani 1 1 d . B . P2 P 0.63338(6) 0.40809(10) 0.25756(7) 0.0242(3) Uani 1 1 d . B . P3 P 0.48519(6) 0.74487(10) 0.23335(7) 0.0250(3) Uani 1 1 d . B . P4 P 0.36664(6) 0.59200(10) 0.25758(7) 0.0242(3) Uani 1 1 d . B . S1 S 0.55417(7) 0.55587(11) 0.19177(8) 0.0379(4) Uani 1 1 d . B . S2 S 0.44588(7) 0.44405(11) 0.19172(8) 0.0375(4) Uani 1 1 d . B . C5' C 0.6167(3) 0.6230(5) 0.0000(3) 0.0343(15) Uani 1 1 d . . . C3' C 0.5085(3) 0.6257(5) 0.0008(3) 0.0425(17) Uani 1 1 d . . . H3' H 0.5095 0.6522 -0.0337 0.051 Uiso 1 1 calc R A 1 F1' F 0.3561(2) 0.5887(3) 0.0000(2) 0.0657(14) Uani 1 1 d . . . Cu1' Cu 0.50338(6) 0.53224(13) 0.12369(6) 0.0269(3) Uani 0.50 1 d P B 1 O1' O 0.5655(4) 0.5623(7) 0.0742(4) 0.038(2) Uani 0.50 1 d P B 1 O2' O 0.4432(4) 0.5679(7) 0.0716(4) 0.035(2) Uani 0.50 1 d P B 1 C4' C 0.5615(6) 0.6007(10) 0.0288(6) 0.035(3) Uani 0.50 1 d P B 1 C2' C 0.4555(6) 0.6089(9) 0.0271(5) 0.034(3) Uani 0.50 1 d P B 1 C1' C 0.3997(16) 0.655(4) -0.0001(16) 0.057(14) Uani 0.50 1 d PU B 1 F2' F 0.3803(6) 0.7223(9) 0.0253(7) 0.092(5) Uani 0.50 1 d P B 1 F3' F 0.4074(5) 0.6712(10) -0.0512(5) 0.085(4) Uani 0.50 1 d P B 1 S3' S 0.6804(2) 0.6268(4) 0.0389(2) 0.0478(11) Uani 0.50 1 d P B 1 C6' C 0.6271(6) 0.6389(10) -0.0533(6) 0.042(3) Uani 0.50 1 d P B 1 H6' H 0.5972 0.6435 -0.0792 0.050 Uiso 0.50 1 calc PR B 1 C7' C 0.6877(9) 0.6479(16) -0.0662(10) 0.063(7) Uani 0.50 1 d P B 1 H7' H 0.7031 0.6547 -0.1011 0.076 Uiso 0.50 1 calc PR B 1 C8' C 0.7211(8) 0.6450(14) -0.0177(9) 0.051(5) Uani 0.50 1 d P B 1 H8' H 0.7619 0.6524 -0.0169 0.062 Uiso 0.50 1 calc PR B 1 Cu1" Cu 0.49665(6) 0.46787(13) 0.12363(6) 0.0268(3) Uani 0.50 1 d P B 2 O1" O 0.4342(4) 0.4373(7) 0.0748(4) 0.036(2) Uani 0.50 1 d P B 2 O2" O 0.5568(4) 0.4314(6) 0.0721(4) 0.035(2) Uani 0.50 1 d P B 2 C4" C 0.4383(6) 0.4003(10) 0.0284(6) 0.037(3) Uani 0.50 1 d P . 2 C2" C 0.5446(6) 0.3923(10) 0.0269(6) 0.037(3) Uani 0.50 1 d P . 2 C1" C 0.6002(14) 0.357(3) -0.0001(14) 0.034(10) Uani 0.50 1 d PU . 2 F2" F 0.5925(5) 0.3291(10) -0.0512(5) 0.088(4) Uani 0.50 1 d P C 2 F3" F 0.6198(6) 0.2784(8) 0.0254(6) 0.091(4) Uani 0.50 1 d P D 2 S3" S 0.6804(2) 0.6270(4) -0.0390(2) 0.0473(11) Uani 0.50 1 d P B 2 C6" C 0.6273(6) 0.6381(10) 0.0532(6) 0.041(3) Uani 0.50 1 d P B 2 H6" H 0.5978 0.6410 0.0794 0.049 Uiso 0.50 1 calc PR B 2 C7" C 0.6876(9) 0.6489(15) 0.0652(9) 0.056(6) Uani 0.50 1 d P B 2 H7" H 0.7033 0.6567 0.1000 0.067 Uiso 0.50 1 calc PR B 2 C8" C 0.7211(8) 0.6461(13) 0.0161(9) 0.049(5) Uani 0.50 1 d P B 2 H8" H 0.7617 0.6542 0.0151 0.059 Uiso 0.50 1 calc PR B 2 C9 C 0.56943(5) 0.17903(6) 0.20329(6) 0.0259(13) Uani 1 1 d G . . C10 C 0.59996(5) 0.21095(7) 0.15789(5) 0.0313(14) Uani 1 1 d G B . H10 H 0.5926 0.2698 0.1445 0.038 Uiso 1 1 calc R . . C11 C 0.64146(5) 0.15490(8) 0.13259(6) 0.0426(17) Uani 1 1 d G B . H11 H 0.6619 0.1763 0.1022 0.051 Uiso 1 1 calc R . . C12 C 0.65244(6) 0.06692(7) 0.15268(7) 0.0476(19) Uani 1 1 d G B . H12 H 0.6802 0.0294 0.1357 0.057 Uiso 1 1 calc R . . C13 C 0.62192(6) 0.03500(6) 0.19808(7) 0.0477(19) Uani 1 1 d G B . H13 H 0.6293 -0.0239 0.2115 0.057 Uiso 1 1 calc R . . C14 C 0.58041(5) 0.09105(6) 0.22339(6) 0.0374(16) Uani 1 1 d G B . H14 H 0.5600 0.0697 0.2538 0.045 Uiso 1 1 calc R . . C15 C 0.44838(4) 0.22536(6) 0.19570(5) 0.0299(14) Uani 1 1 d G B . C16 C 0.39430(4) 0.24991(6) 0.21808(6) 0.0375(16) Uani 1 1 d G B . H16 H 0.3928 0.2781 0.2521 0.045 Uiso 1 1 calc R . . C17 C 0.34249(4) 0.23237(7) 0.18954(6) 0.048(2) Uani 1 1 d G B . H17 H 0.3063 0.2488 0.2045 0.058 Uiso 1 1 calc R . . C18 C 0.34476(5) 0.19028(8) 0.13862(7) 0.061(2) Uani 1 1 d G B . H18 H 0.3101 0.1785 0.1195 0.073 Uiso 1 1 calc R . . C19 C 0.39883(6) 0.16572(8) 0.11624(6) 0.069(3) Uani 1 1 d G B . H19 H 0.4004 0.1376 0.0822 0.083 Uiso 1 1 calc R . . C20 C 0.45065(5) 0.18326(7) 0.14478(6) 0.0435(18) Uani 1 1 d G B . H20 H 0.4868 0.1668 0.1298 0.052 Uiso 1 1 calc R . . C21 C 0.49889(4) 0.21285(6) 0.30073(5) 0.0317(15) Uani 1 1 d G B . C22 C 0.46891(5) 0.13016(6) 0.30804(6) 0.0377(16) Uani 1 1 d G B . H22 H 0.4564 0.0965 0.2779 0.045 Uiso 1 1 calc R . . C23 C 0.45768(6) 0.09783(7) 0.36041(7) 0.051(2) Uani 1 1 d G B . H23 H 0.4376 0.0425 0.3653 0.061 Uiso 1 1 calc R . . C24 C 0.47643(6) 0.14817(8) 0.40548(6) 0.058(2) Uani 1 1 d G B . H24 H 0.4689 0.1265 0.4405 0.069 Uiso 1 1 calc R . . C25 C 0.50640(5) 0.23086(8) 0.39817(5) 0.052(2) Uani 1 1 d G B . H25 H 0.5189 0.2645 0.4283 0.063 Uiso 1 1 calc R . . C26 C 0.51763(5) 0.26319(7) 0.34580(5) 0.0398(17) Uani 1 1 d G B . H26 H 0.5377 0.3185 0.3409 0.048 Uiso 1 1 calc R . . C27 C 0.65811(4) 0.31768(7) 0.30409(5) 0.0275(14) Uani 1 1 d G B . C28 C 0.67486(4) 0.23295(7) 0.28258(6) 0.0327(15) Uani 1 1 d G B . H28 H 0.6768 0.2249 0.2450 0.039 Uiso 1 1 calc R . . C29 C 0.68872(5) 0.16028(8) 0.31729(6) 0.0428(17) Uani 1 1 d G B . H29 H 0.6999 0.1036 0.3029 0.051 Uiso 1 1 calc R . . C30 C 0.68584(5) 0.17234(8) 0.37350(6) 0.054(2) Uani 1 1 d G B . H30 H 0.6951 0.1237 0.3967 0.065 Uiso 1 1 calc R . . C31 C 0.66910(5) 0.25707(9) 0.39501(6) 0.051(2) Uani 1 1 d G B . H31 H 0.6672 0.2651 0.4326 0.061 Uiso 1 1 calc R . . C32 C 0.65524(5) 0.32974(8) 0.36031(5) 0.0403(16) Uani 1 1 d G B . H32 H 0.6440 0.3864 0.3747 0.048 Uiso 1 1 calc R . . C33 C 0.64166(3) 0.51279(7) 0.29745(5) 0.0251(13) Uani 1 1 d G B . C34 C 0.59816(4) 0.53257(7) 0.33564(4) 0.0359(15) Uani 1 1 d G B . H34 H 0.5652 0.4948 0.3385 0.043 Uiso 1 1 calc R . . C35 C 0.60396(4) 0.60886(8) 0.36956(5) 0.0428(18) Uani 1 1 d G B . H35 H 0.5749 0.6221 0.3951 0.051 Uiso 1 1 calc R . . C36 C 0.65326(5) 0.66536(8) 0.36530(6) 0.0425(17) Uani 1 1 d G B . H36 H 0.6571 0.7164 0.3880 0.051 Uiso 1 1 calc R . . C37 C 0.69677(4) 0.64558(8) 0.32712(6) 0.0445(18) Uani 1 1 d G B . H37 H 0.7298 0.6834 0.3243 0.053 Uiso 1 1 calc R . . C38 C 0.69097(4) 0.56929(7) 0.29319(6) 0.0344(15) Uani 1 1 d G B . H38 H 0.7201 0.5561 0.2676 0.041 Uiso 1 1 calc R . . C39 C 0.69228(4) 0.40989(7) 0.20741(5) 0.0248(13) Uani 1 1 d G B . C40 C 0.67996(4) 0.42574(8) 0.15262(5) 0.0306(14) Uani 1 1 d G B . H40 H 0.6413 0.4359 0.1414 0.037 Uiso 1 1 calc R . . C41 C 0.72541(5) 0.42639(9) 0.11459(6) 0.0374(16) Uani 1 1 d G B . H41 H 0.7172 0.4370 0.0779 0.045 Uiso 1 1 calc R . . C42 C 0.78319(4) 0.41120(10) 0.13135(7) 0.0397(17) Uani 1 1 d G B . H42 H 0.8136 0.4116 0.1059 0.048 Uiso 1 1 calc R . . C43 C 0.79551(4) 0.39535(9) 0.18614(7) 0.0354(16) Uani 1 1 d G B . H43 H 0.8342 0.3852 0.1973 0.042 Uiso 1 1 calc R . . C44 C 0.75006(4) 0.39470(8) 0.22417(6) 0.0302(14) Uani 1 1 d G B . H44 H 0.7583 0.3841 0.2608 0.036 Uiso 1 1 calc R . . C45 C 0.43065(5) 0.82071(6) 0.20314(6) 0.0284(14) Uani 1 1 d G B . C46 C 0.40011(5) 0.78901(7) 0.15764(5) 0.0326(15) Uani 1 1 d G B . H46 H 0.4075 0.7303 0.1441 0.039 Uiso 1 1 calc R . . C47 C 0.35851(5) 0.84512(8) 0.13244(6) 0.0414(17) Uani 1 1 d G B . H47 H 0.3381 0.8239 0.1020 0.050 Uiso 1 1 calc R . . C48 C 0.34744(6) 0.93292(7) 0.15274(7) 0.0455(19) Uani 1 1 d G B . H48 H 0.3196 0.9705 0.1359 0.055 Uiso 1 1 calc R . . C49 C 0.37798(6) 0.96462(6) 0.19824(7) 0.0448(18) Uani 1 1 d G B . H49 H 0.3706 1.0234 0.2118 0.054 Uiso 1 1 calc R . . C50 C 0.41958(5) 0.90852(6) 0.22344(6) 0.0383(16) Uani 1 1 d G B . H50 H 0.4400 0.9297 0.2539 0.046 Uiso 1 1 calc R . . C51 C 0.55159(4) 0.77514(6) 0.19562(5) 0.0292(14) Uani 1 1 d G B . C52 C 0.54928(5) 0.81690(7) 0.14460(6) 0.0447(18) Uani 1 1 d G B . H52 H 0.5131 0.8332 0.1296 0.054 Uiso 1 1 calc R . . C53 C 0.60106(6) 0.83426(8) 0.11607(6) 0.070(3) Uani 1 1 d G B . H53 H 0.5995 0.8622 0.0819 0.084 Uiso 1 1 calc R . . C54 C 0.65516(5) 0.80985(8) 0.13855(7) 0.064(3) Uani 1 1 d G B . H54 H 0.6898 0.8215 0.1195 0.077 Uiso 1 1 calc R . . C55 C 0.65748(4) 0.76809(7) 0.18957(6) 0.049(2) Uani 1 1 d G B . H55 H 0.6937 0.7518 0.2046 0.058 Uiso 1 1 calc R . . C56 C 0.60569(4) 0.75073(6) 0.21811(6) 0.0390(17) Uani 1 1 d G B . H56 H 0.6072 0.7228 0.2522 0.047 Uiso 1 1 calc R . . C57 C 0.50115(4) 0.78715(6) 0.30066(5) 0.0306(14) Uani 1 1 d G B . C58 C 0.48231(5) 0.73690(7) 0.34570(5) 0.0400(17) Uani 1 1 d G B . H58 H 0.4622 0.6816 0.3408 0.048 Uiso 1 1 calc R . . C59 C 0.49348(5) 0.76930(8) 0.39809(5) 0.053(2) Uani 1 1 d G B . H59 H 0.4809 0.7357 0.4282 0.064 Uiso 1 1 calc R . . C60 C 0.52349(6) 0.85196(8) 0.40544(6) 0.058(2) Uani 1 1 d G B . H60 H 0.5310 0.8736 0.4405 0.070 Uiso 1 1 calc R . . C61 C 0.54233(6) 0.90221(7) 0.36040(7) 0.051(2) Uani 1 1 d G B . H61 H 0.5624 0.9575 0.3653 0.062 Uiso 1 1 calc R . . C62 C 0.53116(5) 0.86981(6) 0.30801(6) 0.0377(16) Uani 1 1 d G B . H62 H 0.5438 0.9034 0.2779 0.045 Uiso 1 1 calc R . . C63 C 0.30771(4) 0.59005(7) 0.20736(5) 0.0250(13) Uani 1 1 d G B . C64 C 0.24997(4) 0.60518(8) 0.22414(6) 0.0297(14) Uani 1 1 d G B . H64 H 0.2418 0.6157 0.2608 0.036 Uiso 1 1 calc R . . C65 C 0.20444(4) 0.60459(9) 0.18611(7) 0.0367(16) Uani 1 1 d G B . H65 H 0.1658 0.6147 0.1973 0.044 Uiso 1 1 calc R . . C66 C 0.21664(4) 0.58888(10) 0.13131(7) 0.0385(16) Uani 1 1 d G B . H66 H 0.1862 0.5885 0.1059 0.046 Uiso 1 1 calc R . . C67 C 0.27439(5) 0.57376(9) 0.11453(6) 0.0358(15) Uani 1 1 d G B . H67 H 0.2826 0.5632 0.0779 0.043 Uiso 1 1 calc R . . C68 C 0.31992(4) 0.57434(8) 0.15256(5) 0.0310(14) Uani 1 1 d G B . H68 H 0.3586 0.5642 0.1413 0.037 Uiso 1 1 calc R . . C69 C 0.34180(4) 0.68266(7) 0.30414(5) 0.0270(14) Uani 1 1 d G B . C70 C 0.32517(4) 0.76749(7) 0.28265(6) 0.0319(15) Uani 1 1 d G B . H70 H 0.3233 0.7756 0.2450 0.038 Uiso 1 1 calc R . . C71 C 0.31140(5) 0.84014(8) 0.31737(6) 0.0425(17) Uani 1 1 d G B . H71 H 0.3003 0.8969 0.3030 0.051 Uiso 1 1 calc R . . C72 C 0.31426(5) 0.82797(8) 0.37359(6) 0.054(2) Uani 1 1 d G B . H72 H 0.3050 0.8766 0.3968 0.064 Uiso 1 1 calc R . . C73 C 0.33089(5) 0.74315(9) 0.39508(6) 0.051(2) Uani 1 1 d G B . H73 H 0.3328 0.7350 0.4327 0.061 Uiso 1 1 calc R . . C74 C 0.34466(5) 0.67050(8) 0.36035(5) 0.0422(17) Uani 1 1 d G B . H74 H 0.3558 0.6137 0.3747 0.051 Uiso 1 1 calc R . . C75 C 0.35817(4) 0.48718(7) 0.29756(5) 0.0259(13) Uani 1 1 d G B . C76 C 0.30885(4) 0.43067(7) 0.29338(6) 0.0334(15) Uani 1 1 d G B . H76 H 0.2797 0.4439 0.2679 0.040 Uiso 1 1 calc R . . C77 C 0.30318(4) 0.35438(8) 0.32732(6) 0.0449(18) Uani 1 1 d G B . H77 H 0.2702 0.3166 0.3245 0.054 Uiso 1 1 calc R . . C78 C 0.34683(5) 0.33460(8) 0.36543(6) 0.0416(17) Uani 1 1 d G B . H78 H 0.3430 0.2836 0.3881 0.050 Uiso 1 1 calc R . . C79 C 0.39615(4) 0.39110(8) 0.36962(5) 0.0430(18) Uani 1 1 d G B . H79 H 0.4254 0.3779 0.3951 0.052 Uiso 1 1 calc R . . C80 C 0.40182(4) 0.46739(7) 0.33568(4) 0.0364(16) Uani 1 1 d G B . H80 H 0.4348 0.5052 0.3385 0.044 Uiso 1 1 calc R . . P5 P 0.61153(17) 0.0286(3) 0.50009(17) 0.0583(10) Uani 0.60 1 d P . . F4 F 0.6818(4) 0.0318(10) 0.5001(6) 0.136(5) Uani 0.60 1 d PU . . F5 F 0.6109(4) 0.0295(7) 0.4355(4) 0.094(3) Uani 0.60 1 d PU . . F6 F 0.6078(5) 0.1380(6) 0.5001(4) 0.095(3) Uani 0.60 1 d PU . . F7 F 0.6169(4) -0.0763(7) 0.5003(5) 0.101(4) Uani 0.60 1 d PU . . F8 F 0.5415(3) 0.0193(6) 0.5002(3) 0.067(2) Uani 0.60 1 d PU . . F9 F 0.6106(4) 0.0300(7) 0.5645(4) 0.096(3) Uani 0.60 1 d PU . . P6 P 0.5000 0.5000 0.5000 0.118(3) Uani 0.80 2 d SPU . . F10 F 0.5416(4) 0.5867(6) 0.5000(3) 0.128(4) Uani 0.80 1 d PU . . F11 F 0.4677(8) 0.5400(9) 0.5446(7) 0.246(10) Uani 0.80 1 d PU . . F12 F 0.4662(2) 0.5438(4) 0.45352(19) 0.243(10) Uani 0.80 1 d PU . . Cl1 Cl 0.7417(2) 0.6307(4) 0.50018(19) 0.115(2) Uani 0.50 1 d PR . . Cl2 Cl 0.7389(2) 0.4294(4) 0.49994(19) 0.156(3) Uani 0.50 1 d PR . . C81 C 0.7009(2) 0.5415(4) 0.49880(19) 0.158(16) Uani 0.50 1 d PR . . H81A H 0.6768 0.5442 0.4661 0.189 Uiso 0.50 1 calc PR . . H81B H 0.6744 0.5440 0.5299 0.189 Uiso 0.50 1 calc PR . . 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 0.01691(11) 0.01800(12) 0.02832(14) 0.00029(10) -0.00035(8) -0.00146(8) Pt2 0.01687(11) 0.01799(12) 0.02830(14) -0.00017(10) 0.00057(8) -0.00138(8) P1 0.0191(7) 0.0169(7) 0.0386(10) -0.0002(7) 0.0036(6) -0.0017(6) P2 0.0183(7) 0.0215(8) 0.0328(9) 0.0016(7) -0.0012(6) -0.0011(6) P3 0.0191(7) 0.0166(7) 0.0392(10) -0.0003(7) -0.0036(6) -0.0018(6) P4 0.0181(7) 0.0219(8) 0.0324(9) -0.0007(7) 0.0018(6) -0.0011(6) S1 0.0229(7) 0.0224(8) 0.0683(13) 0.0145(8) 0.0181(8) 0.0036(6) S2 0.0236(7) 0.0219(8) 0.0671(13) -0.0148(8) -0.0180(7) 0.0038(6) C5' 0.040(4) 0.031(3) 0.032(4) 0.003(3) -0.001(3) -0.008(3) C3' 0.045(4) 0.040(4) 0.042(4) 0.006(4) -0.002(3) -0.008(3) F1' 0.045(3) 0.080(4) 0.072(4) 0.000(3) 0.001(2) -0.005(2) Cu1' 0.0244(7) 0.0286(9) 0.0276(9) 0.0032(7) 0.0005(6) -0.0026(6) O1' 0.031(5) 0.050(6) 0.033(6) 0.005(5) 0.004(4) -0.008(4) O2' 0.030(5) 0.046(6) 0.030(5) 0.009(4) -0.005(4) 0.000(4) C4' 0.033(7) 0.045(8) 0.026(8) 0.001(6) 0.006(5) -0.012(6) C2' 0.038(7) 0.040(8) 0.025(8) 0.007(6) -0.004(6) 0.002(6) C1' 0.053(19) 0.06(3) 0.06(2) -0.010(17) -0.038(15) 0.010(15) F2' 0.113(10) 0.066(8) 0.099(11) -0.030(8) -0.050(9) 0.054(7) F3' 0.067(7) 0.135(12) 0.052(7) 0.049(8) -0.011(6) 0.008(7) S3' 0.042(3) 0.061(3) 0.040(3) 0.001(2) 0.005(2) -0.012(2) C6' 0.043(8) 0.039(8) 0.043(9) 0.009(7) 0.010(7) -0.002(6) C7' 0.046(11) 0.089(16) 0.054(14) 0.032(13) 0.011(10) 0.004(9) C8' 0.046(11) 0.058(11) 0.050(12) 0.003(12) 0.021(11) -0.014(8) Cu1" 0.0242(7) 0.0285(9) 0.0277(9) -0.0028(7) -0.0001(6) -0.0038(6) O1" 0.036(5) 0.047(6) 0.025(5) -0.008(4) -0.002(4) -0.008(4) O2" 0.034(5) 0.044(6) 0.028(5) -0.007(4) 0.006(4) 0.001(4) C4" 0.031(7) 0.047(9) 0.032(8) 0.002(7) -0.003(6) -0.009(6) C2" 0.036(7) 0.045(9) 0.031(8) -0.006(7) 0.008(6) -0.004(6) C1" 0.041(16) 0.022(11) 0.038(17) 0.005(10) 0.029(12) 0.003(9) F2" 0.071(7) 0.141(12) 0.052(7) -0.051(8) 0.011(6) 0.008(8) F3" 0.110(10) 0.069(8) 0.094(10) 0.027(8) 0.048(9) 0.055(7) S3" 0.041(3) 0.061(3) 0.040(3) -0.003(2) -0.006(2) -0.011(2) C6" 0.041(8) 0.037(8) 0.046(9) -0.001(7) -0.006(7) -0.003(6) C7" 0.053(11) 0.070(14) 0.045(13) -0.022(11) -0.013(10) -0.003(9) C8" 0.042(11) 0.052(11) 0.053(12) -0.011(11) -0.017(11) -0.014(8) C9 0.018(3) 0.020(3) 0.039(4) -0.002(3) 0.004(2) -0.001(2) C10 0.028(3) 0.027(3) 0.039(4) 0.000(3) -0.001(3) 0.002(3) C11 0.036(4) 0.046(4) 0.046(5) 0.002(4) 0.011(3) 0.006(3) C12 0.039(4) 0.038(4) 0.066(6) -0.006(4) 0.015(4) 0.010(3) C13 0.040(4) 0.030(4) 0.073(6) 0.002(4) 0.009(4) 0.013(3) C14 0.032(3) 0.025(3) 0.055(5) 0.003(3) 0.010(3) -0.005(3) C15 0.023(3) 0.018(3) 0.049(4) 0.010(3) -0.004(3) -0.001(2) C16 0.025(3) 0.029(4) 0.059(5) 0.007(3) 0.000(3) -0.002(3) C17 0.026(3) 0.027(4) 0.091(6) 0.023(4) -0.004(4) -0.004(3) C18 0.044(4) 0.052(5) 0.087(7) 0.009(5) -0.028(4) -0.005(4) C19 0.055(5) 0.081(7) 0.072(7) -0.024(5) -0.022(4) 0.012(5) C20 0.035(4) 0.046(4) 0.050(5) -0.008(4) -0.005(3) 0.005(3) C21 0.027(3) 0.022(3) 0.046(4) 0.003(3) 0.008(3) 0.004(2) C22 0.031(3) 0.023(3) 0.058(5) 0.004(3) 0.011(3) 0.003(3) C23 0.040(4) 0.044(5) 0.069(6) 0.020(4) 0.019(4) 0.008(3) C24 0.053(5) 0.065(6) 0.055(6) 0.027(5) 0.014(4) 0.012(4) C25 0.048(4) 0.069(6) 0.040(5) 0.006(4) 0.001(3) 0.003(4) C26 0.037(4) 0.036(4) 0.046(5) -0.002(3) 0.005(3) -0.007(3) C27 0.019(3) 0.029(3) 0.034(4) 0.008(3) 0.000(2) -0.003(2) C28 0.026(3) 0.030(4) 0.042(4) 0.007(3) -0.001(3) -0.001(3) C29 0.045(4) 0.027(4) 0.056(5) 0.005(3) 0.000(3) 0.007(3) C30 0.061(5) 0.040(5) 0.061(6) 0.026(4) -0.003(4) 0.005(4) C31 0.063(5) 0.049(5) 0.040(5) 0.011(4) -0.002(4) 0.003(4) C32 0.048(4) 0.037(4) 0.036(4) 0.002(3) -0.004(3) 0.004(3) C33 0.028(3) 0.020(3) 0.027(3) -0.001(3) -0.005(2) 0.004(2) C34 0.032(3) 0.031(4) 0.045(4) -0.001(3) 0.003(3) -0.006(3) C35 0.051(4) 0.036(4) 0.042(4) -0.007(3) 0.002(3) 0.001(3) C36 0.053(4) 0.030(4) 0.045(5) -0.012(3) -0.012(3) 0.001(3) C37 0.039(4) 0.035(4) 0.059(5) -0.006(4) -0.007(3) -0.009(3) C38 0.026(3) 0.027(3) 0.050(4) -0.003(3) -0.001(3) -0.001(3) C39 0.020(3) 0.020(3) 0.035(4) 0.000(3) 0.001(2) -0.001(2) C40 0.023(3) 0.031(4) 0.037(4) 0.003(3) 0.002(3) -0.001(2) C41 0.036(4) 0.042(4) 0.034(4) 0.001(3) 0.002(3) -0.004(3) C42 0.027(3) 0.035(4) 0.057(5) -0.002(3) 0.012(3) -0.002(3) C43 0.021(3) 0.028(4) 0.057(5) 0.003(3) 0.004(3) 0.000(2) C44 0.023(3) 0.028(3) 0.040(4) 0.000(3) 0.002(3) 0.003(2) C45 0.016(3) 0.020(3) 0.049(4) 0.003(3) -0.003(3) -0.001(2) C46 0.027(3) 0.029(3) 0.043(4) 0.005(3) 0.000(3) 0.003(3) C47 0.035(4) 0.047(4) 0.043(4) 0.002(4) -0.010(3) 0.004(3) C48 0.036(4) 0.037(4) 0.063(5) 0.005(4) -0.012(3) 0.012(3) C49 0.038(4) 0.026(4) 0.071(6) 0.000(4) -0.009(4) 0.010(3) C50 0.034(3) 0.025(3) 0.056(5) 0.003(3) -0.012(3) -0.004(3) C51 0.025(3) 0.014(3) 0.048(4) -0.009(3) 0.002(3) 0.000(2) C52 0.036(4) 0.047(4) 0.051(5) 0.011(4) 0.009(3) 0.002(3) C53 0.058(5) 0.079(7) 0.074(7) 0.024(5) 0.026(5) 0.010(5) C54 0.046(5) 0.051(5) 0.095(7) -0.011(5) 0.027(5) -0.010(4) C55 0.027(3) 0.030(4) 0.089(6) -0.025(4) 0.004(4) -0.004(3) C56 0.027(3) 0.027(3) 0.063(5) -0.003(3) 0.000(3) -0.004(3) C57 0.025(3) 0.023(3) 0.044(4) -0.004(3) -0.004(3) 0.003(2) C58 0.039(4) 0.035(4) 0.046(5) 0.000(3) -0.004(3) -0.008(3) C59 0.050(4) 0.067(6) 0.043(5) -0.008(4) -0.001(4) 0.003(4) C60 0.051(5) 0.070(6) 0.054(5) -0.028(5) -0.012(4) 0.011(4) C61 0.041(4) 0.043(5) 0.070(6) -0.023(4) -0.020(4) 0.006(3) C62 0.032(3) 0.024(3) 0.057(5) -0.003(3) -0.010(3) 0.002(3) C63 0.017(3) 0.020(3) 0.038(4) -0.002(3) 0.000(2) 0.000(2) C64 0.025(3) 0.027(3) 0.038(4) 0.000(3) -0.001(3) 0.004(2) C65 0.022(3) 0.028(4) 0.059(5) 0.001(3) -0.007(3) 0.000(3) C66 0.030(3) 0.037(4) 0.048(5) 0.000(3) -0.011(3) -0.001(3) C67 0.035(3) 0.040(4) 0.033(4) -0.001(3) -0.003(3) -0.002(3) C68 0.023(3) 0.033(4) 0.037(4) -0.002(3) 0.001(3) -0.001(2) C69 0.018(3) 0.029(3) 0.034(4) -0.007(3) 0.004(2) -0.004(2) C70 0.024(3) 0.029(4) 0.042(4) -0.008(3) 0.000(3) -0.001(3) C71 0.044(4) 0.029(4) 0.054(5) -0.005(3) 0.003(3) 0.007(3) C72 0.062(5) 0.040(5) 0.058(6) -0.020(4) 0.004(4) 0.002(4) C73 0.067(5) 0.049(5) 0.038(5) -0.013(4) 0.006(4) 0.003(4) C74 0.046(4) 0.040(4) 0.041(4) -0.001(3) 0.004(3) 0.005(3) C75 0.024(3) 0.021(3) 0.033(4) 0.000(3) 0.007(2) 0.003(2) C76 0.025(3) 0.028(3) 0.047(4) 0.002(3) 0.003(3) -0.001(3) C77 0.040(4) 0.033(4) 0.061(5) 0.007(4) 0.008(3) -0.011(3) C78 0.051(4) 0.029(4) 0.045(5) 0.016(3) 0.010(3) 0.003(3) C79 0.049(4) 0.037(4) 0.043(5) 0.006(3) -0.003(3) 0.003(3) C80 0.030(3) 0.034(4) 0.045(4) 0.002(3) -0.003(3) -0.005(3) P5 0.057(2) 0.058(2) 0.060(3) -0.001(2) 0.0003(18) -0.0222(18) F4 0.066(7) 0.188(13) 0.154(11) 0.003(10) -0.001(7) -0.054(8) F5 0.114(8) 0.103(8) 0.065(6) -0.035(6) 0.024(5) -0.052(6) F6 0.182(11) 0.052(5) 0.051(5) 0.002(5) -0.003(6) -0.036(6) F7 0.081(7) 0.066(6) 0.157(11) -0.004(7) -0.001(7) 0.017(5) F8 0.060(5) 0.081(6) 0.060(5) 0.002(5) -0.003(4) 0.006(4) F9 0.110(8) 0.112(8) 0.067(6) 0.036(6) -0.020(5) -0.053(6) P6 0.226(7) 0.111(4) 0.016(2) -0.003(3) 0.004(3) -0.129(5) F10 0.220(11) 0.129(7) 0.034(4) -0.001(4) -0.004(5) -0.124(7) F11 0.36(2) 0.153(11) 0.228(16) -0.088(11) 0.178(16) -0.177(13) F12 0.37(2) 0.162(12) 0.196(14) 0.084(11) -0.172(15) -0.179(14) Cl1 0.121(5) 0.160(6) 0.063(4) 0.000(4) 0.001(3) -0.062(5) Cl2 0.134(7) 0.141(7) 0.193(9) -0.003(7) 0.001(6) -0.038(6) C81 0.055(13) 0.35(5) 0.063(16) 0.01(2) -0.005(11) 0.03(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P3 2.2714(15) . ? Pt1 P4 2.2852(14) . ? Pt1 S1 2.3314(15) . ? Pt1 S2 2.3323(16) . ? Pt1 Cu1' 2.7771(16) . ? Pt2 P1 2.2706(15) . ? Pt2 P2 2.2839(14) . ? Pt2 S2 2.3293(15) . ? Pt2 S1 2.3309(16) . ? Pt2 Cu1" 2.7768(16) . ? P1 C21 1.799(2) . ? P1 C15 1.8161(18) . ? P1 C9 1.8169(17) . ? P2 C33 1.8154(18) . ? P2 C39 1.8158(18) . ? P2 C27 1.8254(18) . ? P3 C57 1.796(2) . ? P3 C45 1.8125(17) . ? P3 C51 1.8212(18) . ? P4 C63 1.8156(18) . ? P4 C75 1.8188(18) . ? P4 C69 1.8299(18) . ? S1 Cu1' 2.055(3) . ? S1 Cu1" 2.473(3) . ? S2 Cu1" 2.057(3) . ? S2 Cu1' 2.474(2) . ? C5' C6" 1.343(16) . ? C5' C6' 1.346(16) . ? C5' C4" 1.467(14) 3_665 ? C5' C4' 1.473(14) . ? C5' S3' 1.731(8) . ? C5' S3" 1.732(8) . ? C3' C2' 1.385(15) . ? C3' C2" 1.405(15) 3_665 ? C3' C4' 1.431(15) . ? C3' C4" 1.454(16) 3_665 ? F1' C1" 1.26(4) 3_665 ? F1' C1' 1.38(4) . ? Cu1' O1' 1.910(9) . ? Cu1' O2' 1.938(9) . ? O1' C4' 1.246(16) . ? O2' C2' 1.273(15) . ? C2' C1' 1.58(4) . ? C1' F2' 1.24(5) . ? C1' F3' 1.29(4) . ? S3' C8' 1.685(18) . ? C6' C7' 1.42(2) . ? C7' C8' 1.41(3) . ? Cu1" O1" 1.905(9) . ? Cu1" O2" 1.934(8) . ? O1" C4" 1.260(16) . ? O2" C2" 1.275(16) . ? C4" C3' 1.454(16) 3_665 ? C4" C5' 1.467(14) 3_665 ? C2" C3' 1.405(15) 3_665 ? C2" C1" 1.51(3) . ? C1" F1' 1.26(4) 3_665 ? C1" F2" 1.33(4) . ? C1" F3" 1.37(4) . ? S3" C8" 1.658(18) . ? C6" C7" 1.41(2) . ? C7" C8" 1.42(3) . ? C9 C10 1.3900 . ? C9 C14 1.3900 . ? C10 C11 1.3900 . ? C11 C12 1.3900 . ? C12 C13 1.3900 . ? C13 C14 1.3900 . ? C15 C16 1.3900 . ? C15 C20 1.3900 . ? C16 C17 1.3900 . ? C17 C18 1.3900 . ? C18 C19 1.3900 . ? C19 C20 1.3900 . ? C21 C22 1.3900 . ? C21 C26 1.3900 . ? C22 C23 1.3900 . ? C23 C24 1.3900 . ? C24 C25 1.3900 . ? C25 C26 1.3900 . ? C27 C28 1.3900 . ? C27 C32 1.3901 . ? C28 C29 1.3900 . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C31 C32 1.3900 . ? C33 C34 1.3900 . ? C33 C38 1.3901 . ? C34 C35 1.3899 . ? C35 C36 1.3900 . ? C36 C37 1.3900 . ? C37 C38 1.3900 . ? C39 C40 1.3900 . ? C39 C44 1.3900 . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? C42 C43 1.3900 . ? C43 C44 1.3900 . ? C45 C46 1.3900 . ? C45 C50 1.3900 . ? C46 C47 1.3900 . ? C47 C48 1.3900 . ? C48 C49 1.3900 . ? C49 C50 1.3900 . ? C51 C52 1.3900 . ? C51 C56 1.3900 . ? C52 C53 1.3900 . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C55 C56 1.3900 . ? C57 C58 1.3900 . ? C57 C62 1.3900 . ? C58 C59 1.3900 . ? C59 C60 1.3900 . ? C60 C61 1.3900 . ? C61 C62 1.3900 . ? C63 C64 1.3900 . ? C63 C68 1.3900 . ? C64 C65 1.3900 . ? C65 C66 1.3900 . ? C66 C67 1.3900 . ? C67 C68 1.3900 . ? C69 C74 1.3900 . ? C69 C70 1.3900 . ? C70 C71 1.3900 . ? C71 C72 1.3900 . ? C72 C73 1.3900 . ? C73 C74 1.3900 . ? C75 C76 1.3900 . ? C75 C80 1.3900 . ? C76 C77 1.3900 . ? C77 C78 1.3900 . ? C78 C79 1.3900 . ? C79 C80 1.3900 . ? P5 F7 1.526(10) . ? P5 F9 1.578(10) . ? P5 F5 1.582(10) . ? P5 F6 1.589(10) . ? P5 F4 1.594(11) . ? P5 F8 1.594(8) . ? P6 F11 1.438(12) . ? P6 F11 1.438(12) 3_666 ? P6 F12 1.512(5) . ? P6 F12 1.512(5) 3_666 ? P6 F10 1.572(6) 3_666 ? P6 F10 1.572(6) . ? Cl1 C81 1.5927 . ? Cl2 C81 1.8402 . ? 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_3 _geom_angle_publ_flag P3 Pt1 P4 101.75(5) . . ? P3 Pt1 S1 92.19(6) . . ? P4 Pt1 S1 165.36(6) . . ? P3 Pt1 S2 165.72(7) . . ? P4 Pt1 S2 88.81(6) . . ? S1 Pt1 S2 78.24(6) . . ? P3 Pt1 Cu1' 108.63(6) . . ? P4 Pt1 Cu1' 130.30(5) . . ? S1 Pt1 Cu1' 46.43(6) . . ? S2 Pt1 Cu1' 57.12(6) . . ? P1 Pt2 P2 101.84(5) . . ? P1 Pt2 S2 92.12(6) . . ? P2 Pt2 S2 165.35(6) . . ? P1 Pt2 S1 165.73(7) . . ? P2 Pt2 S1 88.72(6) . . ? S2 Pt2 S1 78.31(6) . . ? P1 Pt2 Cu1" 108.65(6) . . ? P2 Pt2 Cu1" 130.19(5) . . ? S2 Pt2 Cu1" 46.50(6) . . ? S1 Pt2 Cu1" 57.11(6) . . ? C21 P1 C15 102.60(8) . . ? C21 P1 C9 107.51(9) . . ? C15 P1 C9 102.41(9) . . ? C21 P1 Pt2 118.61(9) . . ? C15 P1 Pt2 112.39(8) . . ? C9 P1 Pt2 111.76(8) . . ? C33 P2 C39 106.06(9) . . ? C33 P2 C27 103.48(10) . . ? C39 P2 C27 101.97(8) . . ? C33 P2 Pt2 107.80(7) . . ? C39 P2 Pt2 115.79(9) . . ? C27 P2 Pt2 120.34(8) . . ? C57 P3 C45 107.74(9) . . ? C57 P3 C51 102.58(8) . . ? C45 P3 C51 102.14(9) . . ? C57 P3 Pt1 118.61(9) . . ? C45 P3 Pt1 111.72(8) . . ? C51 P3 Pt1 112.46(8) . . ? C63 P4 C75 105.91(9) . . ? C63 P4 C69 101.95(8) . . ? C75 P4 C69 103.42(10) . . ? C63 P4 Pt1 115.73(9) . . ? C75 P4 Pt1 107.95(7) . . ? C69 P4 Pt1 120.43(8) . . ? Cu1' S1 Pt2 91.93(8) . . ? Cu1' S1 Pt1 78.28(7) . . ? Pt2 S1 Pt1 89.09(5) . . ? Cu1' S1 Cu1" 21.70(6) . . ? Pt2 S1 Cu1" 70.56(6) . . ? Pt1 S1 Cu1" 82.23(6) . . ? Cu1" S2 Pt2 78.28(7) . . ? Cu1" S2 Pt1 91.91(8) . . ? Pt2 S2 Pt1 89.11(5) . . ? Cu1" S2 Cu1' 21.70(6) . . ? Pt2 S2 Cu1' 82.20(6) . . ? Pt1 S2 Cu1' 70.53(6) . . ? C6" C5' C6' 151.9(10) . . ? C6" C5' C4" 130.5(10) . 3_665 ? C6' C5' C4" 74.3(9) . 3_665 ? C6" C5' C4' 73.8(9) . . ? C6' C5' C4' 130.7(10) . . ? C4" C5' C4' 57.0(8) 3_665 . ? C6" C5' S3' 46.6(7) . . ? C6' C5' S3' 112.4(8) . . ? C4" C5' S3' 167.7(7) 3_665 . ? C4' C5' S3' 116.8(7) . . ? C6" C5' S3" 112.4(8) . . ? C6' C5' S3" 46.7(7) . . ? C4" C5' S3" 117.0(7) 3_665 . ? C4' C5' S3" 168.5(7) . . ? S3' C5' S3" 66.8(3) . . ? C2' C3' C2" 56.6(8) . 3_665 ? C2' C3' C4' 117.5(9) . . ? C2" C3' C4' 154.7(10) 3_665 . ? C2' C3' C4" 154.8(10) . 3_665 ? C2" C3' C4" 115.1(10) 3_665 3_665 ? C4' C3' C4" 58.2(8) . 3_665 ? C1" F1' C1' 6(4) 3_665 . ? O1' Cu1' O2' 92.3(4) . . ? O1' Cu1' S1 93.7(3) . . ? O2' Cu1' S1 152.1(3) . . ? O1' Cu1' S2 159.3(3) . . ? O2' Cu1' S2 102.1(3) . . ? S1 Cu1' S2 80.48(8) . . ? O1' Cu1' Pt1 138.1(3) . . ? O2' Cu1' Pt1 104.1(3) . . ? S1 Cu1' Pt1 55.29(6) . . ? S2 Cu1' Pt1 52.35(5) . . ? C4' O1' Cu1' 128.0(8) . . ? C2' O2' Cu1' 122.2(8) . . ? O1' C4' C3' 126.9(11) . . ? O1' C4' C5' 117.7(11) . . ? C3' C4' C5' 115.4(10) . . ? O2' C2' C3' 132.2(11) . . ? O2' C2' C1' 112.5(18) . . ? C3' C2' C1' 115.1(18) . . ? F2' C1' F3' 113(4) . . ? F2' C1' F1' 107(3) . . ? F3' C1' F1' 103(3) . . ? F2' C1' C2' 114(3) . . ? F3' C1' C2' 112(3) . . ? F1' C1' C2' 106(3) . . ? C8' S3' C5' 90.6(8) . . ? C5' C6' C7' 113.7(15) . . ? C8' C7' C6' 109.3(18) . . ? C7' C8' S3' 113.8(15) . . ? O1" Cu1" O2" 92.9(4) . . ? O1" Cu1" S2 93.1(3) . . ? O2" Cu1" S2 151.6(3) . . ? O1" Cu1" S1 159.3(3) . . ? O2" Cu1" S1 102.1(3) . . ? S2 Cu1" S1 80.46(8) . . ? O1" Cu1" Pt2 137.5(3) . . ? O2" Cu1" Pt2 103.8(3) . . ? S2 Cu1" Pt2 55.22(6) . . ? S1 Cu1" Pt2 52.33(5) . . ? C4" O1" Cu1" 127.6(8) . . ? C2" O2" Cu1" 122.4(8) . . ? O1" C4" C3' 128.0(11) . 3_665 ? O1" C4" C5' 117.6(11) . 3_665 ? C3' C4" C5' 114.3(10) 3_665 3_665 ? O2" C2" C3' 133.5(11) . 3_665 ? O2" C2" C1" 110.4(18) . . ? C3' C2" C1" 116.1(18) 3_665 . ? F1' C1" F2" 107.2(19) 3_665 . ? F1' C1" F3" 105(3) 3_665 . ? F2" C1" F3" 103(3) . . ? F1' C1" C2" 116(3) 3_665 . ? F2" C1" C2" 114(3) . . ? F3" C1" C2" 110.5(19) . . ? C8" S3" C5' 91.2(8) . . ? C5' C6" C7" 113.2(15) . . ? C6" C7" C8" 109.8(17) . . ? C7" C8" S3" 113.3(14) . . ? C10 C9 C14 120.0 . . ? C10 C9 P1 117.51(6) . . ? C14 C9 P1 122.48(6) . . ? C11 C10 C9 120.0 . . ? C10 C11 C12 120.0 . . ? C13 C12 C11 120.0 . . ? C12 C13 C14 120.0 . . ? C13 C14 C9 120.0 . . ? C16 C15 C20 120.0 . . ? C16 C15 P1 118.00(6) . . ? C20 C15 P1 121.93(6) . . ? C15 C16 C17 120.0 . . ? C18 C17 C16 120.0 . . ? C17 C18 C19 120.0 . . ? C20 C19 C18 120.0 . . ? C19 C20 C15 120.0 . . ? C22 C21 C26 120.0 . . ? C22 C21 P1 120.74(6) . . ? C26 C21 P1 119.25(6) . . ? C21 C22 C23 120.0 . . ? C24 C23 C22 120.0 . . ? C23 C24 C25 120.0 . . ? C24 C25 C26 120.0 . . ? C25 C26 C21 120.0 . . ? C28 C27 C32 120.0 . . ? C28 C27 P2 118.82(6) . . ? C32 C27 P2 120.92(6) . . ? C29 C28 C27 120.0 . . ? C30 C29 C28 120.0 . . ? C29 C30 C31 120.0 . . ? C32 C31 C30 120.0 . . ? C31 C32 C27 120.0 . . ? C34 C33 C38 120.0 . . ? C34 C33 P2 117.51(5) . . ? C38 C33 P2 122.37(5) . . ? C35 C34 C33 120.0 . . ? C34 C35 C36 120.0 . . ? C35 C36 C37 120.0 . . ? C36 C37 C38 120.0 . . ? C37 C38 C33 120.0 . . ? C40 C39 C44 120.0 . . ? C40 C39 P2 120.58(6) . . ? C44 C39 P2 119.42(6) . . ? C41 C40 C39 120.0 . . ? C42 C41 C40 120.0 . . ? C43 C42 C41 120.0 . . ? C42 C43 C44 120.0 . . ? C43 C44 C39 120.0 . . ? C46 C45 C50 120.0 . . ? C46 C45 P3 117.77(6) . . ? C50 C45 P3 122.22(6) . . ? C47 C46 C45 120.0 . . ? C46 C47 C48 120.0 . . ? C47 C48 C49 120.0 . . ? C50 C49 C48 120.0 . . ? C49 C50 C45 120.0 . . ? C52 C51 C56 120.0 . . ? C52 C51 P3 122.08(6) . . ? C56 C51 P3 117.84(6) . . ? C51 C52 C53 120.0 . . ? C52 C53 C54 120.0 . . ? C55 C54 C53 120.0 . . ? C54 C55 C56 120.0 . . ? C55 C56 C51 120.0 . . ? C58 C57 C62 120.0 . . ? C58 C57 P3 119.22(6) . . ? C62 C57 P3 120.77(6) . . ? C59 C58 C57 120.0 . . ? C58 C59 C60 120.0 . . ? C61 C60 C59 120.0 . . ? C60 C61 C62 120.0 . . ? C61 C62 C57 120.0 . . ? C64 C63 C68 120.0 . . ? C64 C63 P4 119.33(6) . . ? C68 C63 P4 120.66(6) . . ? C63 C64 C65 120.0 . . ? C66 C65 C64 120.0 . . ? C65 C66 C67 120.0 . . ? C68 C67 C66 120.0 . . ? C67 C68 C63 120.0 . . ? C74 C69 C70 120.0 . . ? C74 C69 P4 120.83(6) . . ? C70 C69 P4 118.90(6) . . ? C71 C70 C69 120.0 . . ? C70 C71 C72 120.0 . . ? C73 C72 C71 120.0 . . ? C74 C73 C72 120.0 . . ? C73 C74 C69 120.0 . . ? C76 C75 C80 120.0 . . ? C76 C75 P4 122.57(5) . . ? C80 C75 P4 117.32(6) . . ? C75 C76 C77 120.0 . . ? C76 C77 C78 120.0 . . ? C79 C78 C77 120.0 . . ? C78 C79 C80 120.0 . . ? C75 C80 C79 120.0 . . ? F7 P5 F9 90.6(7) . . ? F7 P5 F5 90.7(7) . . ? F9 P5 F5 178.2(7) . . ? F7 P5 F6 178.5(6) . . ? F9 P5 F6 89.3(6) . . ? F5 P5 F6 89.5(5) . . ? F7 P5 F4 87.1(7) . . ? F9 P5 F4 90.8(6) . . ? F5 P5 F4 90.5(6) . . ? F6 P5 F4 91.4(7) . . ? F7 P5 F8 89.7(5) . . ? F9 P5 F8 89.2(5) . . ? F5 P5 F8 89.6(5) . . ? F6 P5 F8 91.9(6) . . ? F4 P5 F8 176.8(7) . . ? F11 P6 F11 180.0(8) . 3_666 ? F11 P6 F12 98.3(9) . . ? F11 P6 F12 81.7(9) 3_666 . ? F11 P6 F12 81.7(9) . 3_666 ? F11 P6 F12 98.3(9) 3_666 3_666 ? F12 P6 F12 180.0(2) . 3_666 ? F11 P6 F10 90.9(5) . 3_666 ? F11 P6 F10 89.1(5) 3_666 3_666 ? F12 P6 F10 91.9(4) . 3_666 ? F12 P6 F10 88.1(4) 3_666 3_666 ? F11 P6 F10 89.1(5) . . ? F11 P6 F10 90.9(5) 3_666 . ? F12 P6 F10 88.1(4) . . ? F12 P6 F10 91.9(4) 3_666 . ? F10 P6 F10 180.000(1) 3_666 . ? Cl1 C81 Cl2 116.4 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 2.033 _refine_diff_density_min -0.908 _refine_diff_density_rms 0.160