# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1854 data_[Pt2(PPh3)4((3-S)2ZnCl(bipy)] _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C82 H68 Cl F6 N2 P5 Pt2 S2 Zn' _chemical_formula_weight 1905.35 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 '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' _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 14.5319(2) _cell_length_b 20.0832(2) _cell_length_c 29.2213(3) _cell_angle_alpha 83.434(1) _cell_angle_beta 88.522(1) _cell_angle_gamma 83.281(1) _cell_volume 8413.36(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'Rectangula crystal fragment in capillary' _exptl_crystal_colour 'Pale yellow' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.504 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3752 _exptl_absorpt_coefficient_mu 3.831 _exptl_absorpt_correction_type 'Sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.511 _exptl_absorpt_correction_T_max 0.894 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 66741 _diffrn_reflns_av_R_equivalents 0.0415 _diffrn_reflns_av_sigmaI/netI 0.0703 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 26.33 _reflns_number_total 33316 _reflns_number_gt 24966 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+13.9958P] 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 33316 _refine_ls_number_parameters 1759 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0753 _refine_ls_R_factor_gt 0.0508 _refine_ls_wR_factor_ref 0.1477 _refine_ls_wR_factor_gt 0.1345 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.080 _refine_ls_shift/su_mean 0.001 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 Pt1A Pt -0.315374(18) -0.236546(14) 0.218998(9) 0.029 Uani 1 1 d . . . Pt2A Pt -0.232647(19) -0.173070(15) 0.121274(10) 0.033 Uani 1 1 d . . . Zn1A Zn -0.16484(6) -0.12752(5) 0.21309(3) 0.041 Uani 1 1 d . . . Cl1A Cl -0.18772(15) -0.11199(12) 0.28946(8) 0.053 Uani 1 1 d . . . S1A S -0.16477(13) -0.23881(10) 0.18640(7) 0.036 Uani 1 1 d . . . S2A S -0.32503(13) -0.12606(10) 0.18059(6) 0.035 Uani 1 1 d . . . P1A P -0.27344(14) -0.34599(10) 0.25002(7) 0.036 Uani 1 1 d . . . P2A P -0.46142(13) -0.22327(10) 0.25024(7) 0.034 Uani 1 1 d . . . P3A P -0.32883(15) -0.10465(11) 0.06889(7) 0.039 Uani 1 1 d . . . P4A P -0.12110(16) -0.22428(12) 0.07482(8) 0.045 Uani 1 1 d . . . N1A N -0.0120(5) -0.1382(4) 0.2152(3) 0.055 Uani 1 1 d . . . N2A N -0.1241(5) -0.0316(4) 0.1823(2) 0.048 Uani 1 1 d . . . C1A C -0.2670(5) -0.4077(4) 0.2084(3) 0.044 Uani 1 1 d . . . C2A C -0.2757(7) -0.3871(5) 0.1614(3) 0.060 Uani 1 1 d . . . H2A H -0.2832 -0.3414 0.1506 0.072 Uiso 1 1 calc R . . C3A C -0.2731(9) -0.4349(6) 0.1309(4) 0.083 Uani 1 1 d . . . H3A H -0.2807 -0.4205 0.0997 0.100 Uiso 1 1 calc R . . C4A C -0.2597(9) -0.5026(6) 0.1447(5) 0.087 Uani 1 1 d . . . H4A H -0.2562 -0.5336 0.1232 0.104 Uiso 1 1 calc R . . C5A C -0.2519(7) -0.5232(5) 0.1895(5) 0.083 Uani 1 1 d . . . H5A H -0.2439 -0.5692 0.1992 0.100 Uiso 1 1 calc R . . C6A C -0.2553(6) -0.4769(5) 0.2230(4) 0.061 Uani 1 1 d . . . H6A H -0.2498 -0.4924 0.2542 0.073 Uiso 1 1 calc R . . C7A C -0.1556(6) -0.3512(4) 0.2731(3) 0.044 Uani 1 1 d . . . C8A C -0.0843(7) -0.3977(5) 0.2601(4) 0.070 Uani 1 1 d . . . H8A H -0.0940 -0.4272 0.2389 0.084 Uiso 1 1 calc R . . C9A C 0.0031(8) -0.3988(6) 0.2798(5) 0.092 Uani 1 1 d . . . H9A H 0.0514 -0.4291 0.2706 0.111 Uiso 1 1 calc R . . C10A C 0.0198(8) -0.3585(6) 0.3110(4) 0.086 Uani 1 1 d . . . H10A H 0.0770 -0.3633 0.3253 0.103 Uiso 1 1 calc R . . C11A C -0.0506(7) -0.3087(6) 0.3218(3) 0.067 Uani 1 1 d . . . H11A H -0.0388 -0.2776 0.3415 0.081 Uiso 1 1 calc R . . C12A C -0.1374(6) -0.3059(5) 0.3031(3) 0.056 Uani 1 1 d . . . H12A H -0.1841 -0.2731 0.3107 0.067 Uiso 1 1 calc R . . C13A C -0.3374(6) -0.3880(4) 0.2985(3) 0.048 Uani 1 1 d . . . C14A C -0.4192(6) -0.4154(5) 0.2887(4) 0.060 Uani 1 1 d . . . H14A H -0.4394 -0.4135 0.2586 0.072 Uiso 1 1 calc R . . C15A C -0.4688(8) -0.4454(5) 0.3256(4) 0.079 Uani 1 1 d . . . H15A H -0.5241 -0.4619 0.3199 0.094 Uiso 1 1 calc R . . C16A C -0.4381(9) -0.4509(6) 0.3698(4) 0.086 Uani 1 1 d . . . H16A H -0.4707 -0.4734 0.3933 0.104 Uiso 1 1 calc R . . C17A C -0.3597(9) -0.4237(6) 0.3799(4) 0.084 Uani 1 1 d . . . H17A H -0.3409 -0.4260 0.4102 0.101 Uiso 1 1 calc R . . C18A C -0.3085(7) -0.3925(5) 0.3443(4) 0.066 Uani 1 1 d . . . H18A H -0.2548 -0.3746 0.3510 0.079 Uiso 1 1 calc R . . C19A C -0.5392(5) -0.2797(4) 0.2318(3) 0.041 Uani 1 1 d . . . C20A C -0.5118(7) -0.3152(4) 0.1940(3) 0.051 Uani 1 1 d . . . H20A H -0.4553 -0.3085 0.1796 0.061 Uiso 1 1 calc R . . C21A C -0.5648(7) -0.3595(5) 0.1774(4) 0.066 Uani 1 1 d . . . H21A H -0.5436 -0.3821 0.1525 0.079 Uiso 1 1 calc R . . C22A C -0.6476(9) -0.3702(5) 0.1975(4) 0.080 Uani 1 1 d . . . H22A H -0.6835 -0.4003 0.1866 0.096 Uiso 1 1 calc R . . C23A C -0.6794(6) -0.3343(6) 0.2361(4) 0.078 Uani 1 1 d . . . H23A H -0.7358 -0.3416 0.2504 0.093 Uiso 1 1 calc R . . C24A C -0.6266(6) -0.2893(5) 0.2517(3) 0.054 Uani 1 1 d . . . H24A H -0.6489 -0.2649 0.2756 0.065 Uiso 1 1 calc R . . C25A C -0.4518(5) -0.2325(4) 0.3132(3) 0.039 Uani 1 1 d . . . C26A C -0.5062(6) -0.2678(5) 0.3449(3) 0.054 Uani 1 1 d . . . H26A H -0.5530 -0.2897 0.3342 0.064 Uiso 1 1 calc R . . C27A C -0.4927(7) -0.2712(6) 0.3919(3) 0.069 Uani 1 1 d . . . H27A H -0.5292 -0.2956 0.4126 0.082 Uiso 1 1 calc R . . C28A C -0.4237(8) -0.2376(6) 0.4074(3) 0.079 Uani 1 1 d . . . H28A H -0.4147 -0.2389 0.4389 0.094 Uiso 1 1 calc R . . C29A C -0.3689(8) -0.2027(7) 0.3774(4) 0.084 Uani 1 1 d . . . H29A H -0.3226 -0.1807 0.3883 0.101 Uiso 1 1 calc R . . C30A C -0.3827(6) -0.2003(5) 0.3300(3) 0.057 Uani 1 1 d . . . H30A H -0.3449 -0.1767 0.3094 0.069 Uiso 1 1 calc R . . C31A C -0.5293(5) -0.1412(4) 0.2363(3) 0.041 Uani 1 1 d . . . C32A C -0.5446(7) -0.0939(5) 0.2689(4) 0.065 Uani 1 1 d . . . H32A H -0.5216 -0.1047 0.2986 0.077 Uiso 1 1 calc R . . C33A C -0.5946(8) -0.0305(6) 0.2562(5) 0.088 Uani 1 1 d . . . H33A H -0.6044 0.0008 0.2774 0.105 Uiso 1 1 calc R . . C34A C -0.6301(7) -0.0141(5) 0.2114(5) 0.085 Uani 1 1 d . . . H34A H -0.6631 0.0278 0.2029 0.102 Uiso 1 1 calc R . . C35A C -0.6153(7) -0.0605(6) 0.1807(4) 0.073 Uani 1 1 d . . . H35A H -0.6392 -0.0500 0.1512 0.088 Uiso 1 1 calc R . . C36A C -0.5644(6) -0.1241(5) 0.1926(4) 0.060 Uani 1 1 d . . . H36A H -0.5546 -0.1547 0.1709 0.072 Uiso 1 1 calc R . . C37A C -0.3487(6) -0.0159(4) 0.0800(3) 0.043 Uani 1 1 d . . . C38A C -0.4126(6) 0.0049(5) 0.1138(3) 0.052 Uani 1 1 d . . . H38A H -0.4464 -0.0266 0.1303 0.062 Uiso 1 1 calc R . . C39A C -0.4262(7) 0.0710(5) 0.1233(4) 0.064 Uani 1 1 d . . . H39A H -0.4670 0.0835 0.1466 0.077 Uiso 1 1 calc R . . C40A C -0.3780(9) 0.1195(6) 0.0974(4) 0.085 Uani 1 1 d . . . H40A H -0.3883 0.1645 0.1030 0.102 Uiso 1 1 calc R . . C41A C -0.3170(9) 0.1008(6) 0.0645(4) 0.082 Uani 1 1 d . . . H41A H -0.2854 0.1331 0.0474 0.098 Uiso 1 1 calc R . . C42A C -0.3003(7) 0.0334(5) 0.0556(3) 0.061 Uani 1 1 d . . . H42A H -0.2567 0.0213 0.0334 0.073 Uiso 1 1 calc R . . C43A C -0.3008(7) -0.0993(4) 0.0067(3) 0.049 Uani 1 1 d . . . C44A C -0.3660(8) -0.1054(5) -0.0268(3) 0.066 Uani 1 1 d . . . H44A H -0.4264 -0.1128 -0.0182 0.079 Uiso 1 1 calc R . . C45A C -0.3384(9) -0.1002(6) -0.0736(4) 0.084 Uani 1 1 d . . . H45A H -0.3806 -0.1055 -0.0960 0.101 Uiso 1 1 calc R . . C46A C -0.2514(10) -0.0877(7) -0.0864(4) 0.088 Uani 1 1 d . . . H46A H -0.2355 -0.0824 -0.1176 0.106 Uiso 1 1 calc R . . C47A C -0.1879(9) -0.0828(6) -0.0551(4) 0.080 Uani 1 1 d . . . H47A H -0.1276 -0.0766 -0.0646 0.096 Uiso 1 1 calc R . . C48A C -0.2112(7) -0.0871(5) -0.0075(3) 0.060 Uani 1 1 d . . . H48A H -0.1673 -0.0818 0.0141 0.072 Uiso 1 1 calc R . . C49A C -0.4464(6) -0.1297(5) 0.0712(3) 0.046 Uani 1 1 d . . . C50A C -0.5228(6) -0.0848(5) 0.0572(3) 0.062 Uani 1 1 d . . . H50A H -0.5150 -0.0400 0.0477 0.075 Uiso 1 1 calc R . . C51A C -0.6113(8) -0.1052(7) 0.0570(4) 0.093 Uani 1 1 d . . . H51A H -0.6621 -0.0738 0.0489 0.112 Uiso 1 1 calc R . . C52A C -0.6234(9) -0.1731(8) 0.0689(5) 0.105 Uani 1 1 d . . . H52A H -0.6815 -0.1877 0.0669 0.126 Uiso 1 1 calc R . . C53A C -0.5486(9) -0.2180(7) 0.0837(4) 0.096 Uani 1 1 d . . . H53A H -0.5567 -0.2628 0.0929 0.116 Uiso 1 1 calc R . . C54A C -0.4592(7) -0.1968(5) 0.0852(3) 0.064 Uani 1 1 d . . . H54A H -0.4091 -0.2275 0.0954 0.076 Uiso 1 1 calc R . . C55A C -0.1599(7) -0.2573(5) 0.0240(3) 0.062 Uani 1 1 d . . . C56A C -0.1070(14) -0.2672(13) -0.0142(6) 0.208 Uani 1 1 d . . . H56A H -0.0477 -0.2540 -0.0173 0.250 Uiso 1 1 calc R . . C57A C -0.145(2) -0.2977(16) -0.0484(7) 0.267 Uani 1 1 d . . . H57A H -0.1065 -0.3069 -0.0734 0.320 Uiso 1 1 calc R . . C58A C -0.2307(15) -0.3152(9) -0.0493(6) 0.146 Uani 1 1 d . . . H58A H -0.2524 -0.3356 -0.0733 0.175 Uiso 1 1 calc R . . C59A C -0.2792(11) -0.3016(8) -0.0148(6) 0.127 Uani 1 1 d . . . H59A H -0.3403 -0.3112 -0.0138 0.152 Uiso 1 1 calc R . . C60A C -0.2470(9) -0.2727(7) 0.0226(6) 0.112 Uani 1 1 d . . . H60A H -0.2873 -0.2642 0.0470 0.134 Uiso 1 1 calc R . . C61A C -0.0464(6) -0.2977(5) 0.1029(3) 0.060 Uani 1 1 d . . . C62A C -0.0634(9) -0.3619(6) 0.1001(5) 0.086 Uani 1 1 d . . . H62A H -0.1122 -0.3703 0.0824 0.104 Uiso 1 1 calc R . . C63A C -0.0077(13) -0.4153(8) 0.1236(6) 0.128 Uani 1 1 d . . . H63A H -0.0212 -0.4592 0.1223 0.154 Uiso 1 1 calc R . . C64A C 0.0641(11) -0.4050(9) 0.1479(6) 0.127 Uani 1 1 d . . . H64A H 0.1023 -0.4414 0.1622 0.152 Uiso 1 1 calc R . . C65A C 0.0810(10) -0.3418(9) 0.1517(5) 0.114 Uani 1 1 d . . . H65A H 0.1306 -0.3340 0.1690 0.137 Uiso 1 1 calc R . . C66A C 0.0251(9) -0.2889(7) 0.1300(4) 0.093 Uani 1 1 d . . . H66A H 0.0362 -0.2453 0.1339 0.112 Uiso 1 1 calc R . . C67A C -0.0329(6) -0.1660(5) 0.0575(3) 0.059 Uani 1 1 d . . . C68A C -0.0337(8) -0.1082(6) 0.0774(3) 0.072 Uani 1 1 d . . . H68A H -0.0807 -0.0965 0.0982 0.087 Uiso 1 1 calc R . . C69A C 0.0338(10) -0.0673(8) 0.0670(4) 0.105 Uani 1 1 d . . . H69A H 0.0307 -0.0273 0.0804 0.126 Uiso 1 1 calc R . . C70A C 0.1036(11) -0.0819(9) 0.0385(6) 0.145 Uani 1 1 d . . . H70A H 0.1532 -0.0564 0.0349 0.174 Uiso 1 1 calc R . . C71A C 0.0995(15) -0.1368(12) 0.0146(9) 0.232 Uani 1 1 d . . . H71A H 0.1399 -0.1434 -0.0101 0.279 Uiso 1 1 calc R . . C72A C 0.0358(11) -0.1823(9) 0.0270(7) 0.169 Uani 1 1 d . . . H72A H 0.0400 -0.2232 0.0145 0.203 Uiso 1 1 calc R . . C73A C 0.0386(6) -0.1948(6) 0.2315(4) 0.073 Uani 1 1 d . . . H73A H 0.0092 -0.2329 0.2406 0.087 Uiso 1 1 calc R . . C74A C 0.1342(8) -0.1988(7) 0.2354(6) 0.107 Uani 1 1 d . . . H74A H 0.1689 -0.2383 0.2480 0.128 Uiso 1 1 calc R . . C75A C 0.1757(7) -0.1417(8) 0.2198(6) 0.115 Uani 1 1 d . . . H75A H 0.2399 -0.1434 0.2211 0.138 Uiso 1 1 calc R . . C76A C 0.1255(7) -0.0831(7) 0.2026(4) 0.081 Uani 1 1 d . . . H76A H 0.1541 -0.0449 0.1924 0.097 Uiso 1 1 calc R . . C77A C 0.0296(6) -0.0824(5) 0.2009(3) 0.053 Uani 1 1 d . . . C78A C -0.0329(7) -0.0229(5) 0.1845(3) 0.054 Uani 1 1 d . . . C79A C -0.0026(8) 0.0400(6) 0.1705(4) 0.074 Uani 1 1 d . . . H79A H 0.0600 0.0452 0.1722 0.088 Uiso 1 1 calc R . . C80A C -0.0651(10) 0.0948(6) 0.1542(4) 0.086 Uani 1 1 d . . . H80A H -0.0456 0.1368 0.1450 0.103 Uiso 1 1 calc R . . C81A C -0.1554(9) 0.0848(6) 0.1520(4) 0.083 Uani 1 1 d . . . H81A H -0.1988 0.1202 0.1407 0.100 Uiso 1 1 calc R . . C82A C -0.1835(8) 0.0219(5) 0.1665(4) 0.068 Uani 1 1 d . . . H82A H -0.2461 0.0167 0.1651 0.082 Uiso 1 1 calc R . . Pt1B Pt 0.303861(18) 0.249298(14) 0.291649(10) 0.030 Uani 1 1 d . . . Pt2B Pt 0.184293(19) 0.184604(14) 0.377490(9) 0.031 Uani 1 1 d . . . Zn1B Zn 0.15309(6) 0.14460(5) 0.27879(3) 0.039 Uani 1 1 d . . . Cl1B Cl 0.19084(16) 0.13610(12) 0.20319(7) 0.054 Uani 1 1 d . . . S1B S 0.29937(13) 0.13836(9) 0.32708(7) 0.034 Uani 1 1 d . . . S2B S 0.14334(12) 0.25320(10) 0.30850(6) 0.033 Uani 1 1 d . . . P1B P 0.45872(14) 0.23231(11) 0.27527(9) 0.046 Uani 1 1 d . . . P2B P 0.27404(14) 0.36068(10) 0.26122(7) 0.038 Uani 1 1 d . . . P3B P 0.06310(14) 0.24037(11) 0.41592(7) 0.040 Uani 1 1 d . . . P4B P 0.25381(15) 0.11412(11) 0.43805(7) 0.038 Uani 1 1 d . . . N1B N 0.1201(5) 0.0455(4) 0.3039(2) 0.047 Uani 1 1 d . . . N2B N 0.0028(5) 0.1501(4) 0.2701(2) 0.050 Uani 1 1 d . . . C1B C 0.5337(6) 0.2800(5) 0.3057(4) 0.059 Uani 1 1 d . . . C2B C 0.4943(7) 0.3254(5) 0.3348(3) 0.060 Uani 1 1 d . . . H2B H 0.4304 0.3310 0.3394 0.072 Uiso 1 1 calc R . . C3B C 0.5493(9) 0.3619(6) 0.3568(5) 0.088 Uani 1 1 d . . . H3B H 0.5229 0.3926 0.3763 0.105 Uiso 1 1 calc R . . C4B C 0.6445(11) 0.3532(9) 0.3502(7) 0.143 Uani 1 1 d . . . H4B H 0.6814 0.3796 0.3642 0.171 Uiso 1 1 calc R . . C5B C 0.6853(10) 0.3054(9) 0.3229(7) 0.149 Uani 1 1 d . . . H5B H 0.7493 0.2979 0.3190 0.179 Uiso 1 1 calc R . . C6B C 0.6280(8) 0.2707(8) 0.3023(6) 0.123 Uani 1 1 d . . . H6B H 0.6545 0.2378 0.2845 0.148 Uiso 1 1 calc R . . C7B C 0.5201(6) 0.1476(4) 0.2895(3) 0.052 Uani 1 1 d . . . C8B C 0.5396(7) 0.1246(6) 0.3367(4) 0.073 Uani 1 1 d . . . H8B H 0.5185 0.1509 0.3599 0.088 Uiso 1 1 calc R . . C9B C 0.5911(8) 0.0618(6) 0.3472(5) 0.084 Uani 1 1 d . . . H9B H 0.6044 0.0469 0.3779 0.101 Uiso 1 1 calc R . . C10B C 0.6226(8) 0.0218(6) 0.3147(5) 0.079 Uani 1 1 d . . . H10B H 0.6564 -0.0200 0.3229 0.094 Uiso 1 1 calc R . . C11B C 0.6045(7) 0.0431(5) 0.2708(5) 0.083 Uani 1 1 d . . . H11B H 0.6269 0.0156 0.2484 0.100 Uiso 1 1 calc R . . C12B C 0.5529(7) 0.1056(5) 0.2566(4) 0.068 Uani 1 1 d . . . H12B H 0.5409 0.1186 0.2255 0.082 Uiso 1 1 calc R . . C13B C 0.4751(7) 0.2481(5) 0.2131(4) 0.064 Uani 1 1 d . . . C14B C 0.5453(8) 0.2824(6) 0.1914(5) 0.090 Uani 1 1 d . . . H14B H 0.5898 0.2974 0.2088 0.108 Uiso 1 1 calc R . . C15B C 0.5483(11) 0.2939(7) 0.1433(5) 0.118 Uani 1 1 d . . . H15B H 0.5955 0.3161 0.1287 0.141 Uiso 1 1 calc R . . C16B C 0.4818(12) 0.2724(7) 0.1172(5) 0.114 Uani 1 1 d . . . H16B H 0.4832 0.2813 0.0853 0.137 Uiso 1 1 calc R . . C17B C 0.4133(11) 0.2377(7) 0.1387(4) 0.103 Uani 1 1 d . . . H17B H 0.3697 0.2221 0.1211 0.124 Uiso 1 1 calc R . . C18B C 0.4087(8) 0.2257(5) 0.1866(3) 0.068 Uani 1 1 d . . . H18B H 0.3617 0.2029 0.2008 0.081 Uiso 1 1 calc R . . C19B C 0.2612(5) 0.4180(4) 0.3058(3) 0.042 Uani 1 1 d . . . C20B C 0.2528(7) 0.3924(4) 0.3521(3) 0.057 Uani 1 1 d . . . H20B H 0.2493 0.3466 0.3602 0.069 Uiso 1 1 calc R . . C21B C 0.2497(9) 0.4352(5) 0.3852(4) 0.080 Uani 1 1 d . . . H21B H 0.2459 0.4176 0.4159 0.096 Uiso 1 1 calc R . . C22B C 0.2519(9) 0.5035(5) 0.3745(4) 0.084 Uani 1 1 d . . . H22B H 0.2484 0.5317 0.3978 0.101 Uiso 1 1 calc R . . C23B C 0.2590(8) 0.5290(5) 0.3306(4) 0.069 Uani 1 1 d . . . H23B H 0.2607 0.5752 0.3232 0.083 Uiso 1 1 calc R . . C24B C 0.2639(7) 0.4870(5) 0.2955(4) 0.062 Uani 1 1 d . . . H24B H 0.2689 0.5054 0.2650 0.074 Uiso 1 1 calc R . . C25B C 0.3535(6) 0.4020(4) 0.2198(3) 0.053 Uani 1 1 d . . . C26B C 0.4329(7) 0.4253(5) 0.2355(4) 0.064 Uani 1 1 d . . . H26B H 0.4450 0.4196 0.2669 0.077 Uiso 1 1 calc R . . C27B C 0.4935(8) 0.4566(5) 0.2052(5) 0.089 Uani 1 1 d . . . H27B H 0.5464 0.4712 0.2162 0.107 Uiso 1 1 calc R . . C28B C 0.4750(9) 0.4660(6) 0.1587(5) 0.100 Uani 1 1 d . . . H28B H 0.5148 0.4881 0.1384 0.120 Uiso 1 1 calc R . . C29B C 0.3989(10) 0.4434(6) 0.1424(4) 0.094 Uani 1 1 d . . . H29B H 0.3879 0.4489 0.1110 0.113 Uiso 1 1 calc R . . C30B C 0.3376(8) 0.4119(5) 0.1726(4) 0.072 Uani 1 1 d . . . H30B H 0.2853 0.3973 0.1611 0.086 Uiso 1 1 calc R . . C31B C 0.1639(6) 0.3722(4) 0.2300(3) 0.041 Uani 1 1 d . . . C32B C 0.1500(7) 0.3274(5) 0.1989(3) 0.054 Uani 1 1 d . . . H32B H 0.1965 0.2927 0.1944 0.065 Uiso 1 1 calc R . . C33B C 0.0696(7) 0.3328(6) 0.1746(3) 0.067 Uani 1 1 d . . . H33B H 0.0620 0.3025 0.1536 0.081 Uiso 1 1 calc R . . C34B C -0.0011(8) 0.3845(6) 0.1816(4) 0.074 Uani 1 1 d . . . H34B H -0.0565 0.3883 0.1658 0.088 Uiso 1 1 calc R . . C35B C 0.0122(8) 0.4290(6) 0.2118(4) 0.080 Uani 1 1 d . . . H35B H -0.0336 0.4643 0.2159 0.096 Uiso 1 1 calc R . . C36B C 0.0934(7) 0.4224(5) 0.2367(4) 0.060 Uani 1 1 d . . . H36B H 0.1003 0.4522 0.2581 0.072 Uiso 1 1 calc R . . C37B C 0.0112(6) 0.3223(5) 0.3879(3) 0.051 Uani 1 1 d . . . C38B C 0.0277(9) 0.3824(6) 0.4010(4) 0.082 Uani 1 1 d . . . H38B H 0.0675 0.3824 0.4254 0.098 Uiso 1 1 calc R . . C39B C -0.0135(12) 0.4461(7) 0.3787(5) 0.121 Uani 1 1 d . . . H39B H 0.0000 0.4868 0.3878 0.145 Uiso 1 1 calc R . . C40B C -0.0728(10) 0.4443(8) 0.3441(6) 0.112 Uani 1 1 d . . . H40B H -0.1022 0.4845 0.3297 0.134 Uiso 1 1 calc R . . C41B C -0.0904(8) 0.3850(7) 0.3300(5) 0.096 Uani 1 1 d . . . H41B H -0.1313 0.3852 0.3061 0.115 Uiso 1 1 calc R . . C42B C -0.0480(6) 0.3244(6) 0.3509(4) 0.066 Uani 1 1 d . . . H42B H -0.0592 0.2844 0.3401 0.080 Uiso 1 1 calc R . . C43B C -0.0407(6) 0.1957(5) 0.4213(3) 0.057 Uani 1 1 d . . . C44B C -0.0443(7) 0.1374(6) 0.4013(3) 0.067 Uani 1 1 d . . . H44B H 0.0084 0.1182 0.3867 0.080 Uiso 1 1 calc R . . C45B C -0.1238(9) 0.1071(7) 0.4024(5) 0.100 Uani 1 1 d . . . H45B H -0.1261 0.0690 0.3873 0.120 Uiso 1 1 calc R . . C46B C -0.1987(9) 0.1325(9) 0.4252(6) 0.122 Uani 1 1 d . . . H46B H -0.2511 0.1097 0.4275 0.147 Uiso 1 1 calc R . . C47B C -0.2001(9) 0.1892(9) 0.4448(5) 0.121 Uani 1 1 d . . . H47B H -0.2534 0.2068 0.4596 0.145 Uiso 1 1 calc R . . C48B C -0.1203(7) 0.2217(6) 0.4429(4) 0.080 Uani 1 1 d . . . H48B H -0.1207 0.2615 0.4564 0.096 Uiso 1 1 calc R . . C49B C 0.0952(6) 0.2604(5) 0.4726(3) 0.048 Uani 1 1 d . . . C50B C 0.0398(8) 0.2569(7) 0.5118(3) 0.077 Uani 1 1 d . . . H50B H -0.0178 0.2412 0.5109 0.093 Uiso 1 1 calc R . . C51B C 0.0688(9) 0.2763(8) 0.5524(4) 0.107 Uani 1 1 d . . . H51B H 0.0321 0.2719 0.5788 0.129 Uiso 1 1 calc R . . C52B C 0.1516(11) 0.3021(9) 0.5537(4) 0.122 Uani 1 1 d . . . H52B H 0.1701 0.3156 0.5811 0.147 Uiso 1 1 calc R . . C53B C 0.2083(8) 0.3085(6) 0.5152(4) 0.073 Uani 1 1 d . . . H53B H 0.2638 0.3270 0.5160 0.087 Uiso 1 1 calc R . . C54B C 0.1792(6) 0.2861(5) 0.4743(3) 0.057 Uani 1 1 d . . . H54B H 0.2172 0.2886 0.4482 0.069 Uiso 1 1 calc R . . C55B C 0.1880(7) 0.1030(5) 0.4921(3) 0.052 Uani 1 1 d . . . C56B C 0.0994(7) 0.0843(5) 0.4901(4) 0.069 Uani 1 1 d . . . H56B H 0.0762 0.0778 0.4618 0.083 Uiso 1 1 calc R . . C57B C 0.0444(10) 0.0750(6) 0.5294(4) 0.094 Uani 1 1 d . . . H57B H -0.0144 0.0615 0.5276 0.112 Uiso 1 1 calc R . . C58B C 0.0788(13) 0.0861(8) 0.5710(5) 0.133 Uani 1 1 d . . . H58B H 0.0420 0.0802 0.5973 0.159 Uiso 1 1 calc R . . C59B C 0.1661(12) 0.1056(9) 0.5750(4) 0.127 Uani 1 1 d . . . H59B H 0.1883 0.1122 0.6035 0.152 Uiso 1 1 calc R . . C60B C 0.2208(9) 0.1152(6) 0.5344(3) 0.080 Uani 1 1 d . . . H60B H 0.2790 0.1297 0.5360 0.096 Uiso 1 1 calc R . . C61B C 0.3636(6) 0.1412(4) 0.4532(3) 0.044 Uani 1 1 d . . . C62B C 0.4268(7) 0.0985(5) 0.4827(4) 0.068 Uani 1 1 d . . . H62B H 0.4108 0.0562 0.4941 0.082 Uiso 1 1 calc R . . C63B C 0.5071(8) 0.1152(6) 0.4948(4) 0.080 Uani 1 1 d . . . H63B H 0.5457 0.0856 0.5147 0.096 Uiso 1 1 calc R . . C64B C 0.5332(7) 0.1770(6) 0.4777(4) 0.075 Uani 1 1 d . . . H64B H 0.5896 0.1895 0.4859 0.090 Uiso 1 1 calc R . . C65B C 0.4744(7) 0.2209(6) 0.4478(4) 0.070 Uani 1 1 d . . . H65B H 0.4914 0.2628 0.4362 0.084 Uiso 1 1 calc R . . C66B C 0.3907(6) 0.2016(5) 0.4357(3) 0.049 Uani 1 1 d . . . H66B H 0.3524 0.2304 0.4153 0.059 Uiso 1 1 calc R . . C67B C 0.2919(6) 0.0265(4) 0.4270(3) 0.046 Uani 1 1 d . . . C68B C 0.3735(7) 0.0126(5) 0.4014(3) 0.055 Uani 1 1 d . . . H68B H 0.4078 0.0477 0.3908 0.067 Uiso 1 1 calc R . . C69B C 0.4037(8) -0.0518(5) 0.3916(4) 0.070 Uani 1 1 d . . . H69B H 0.4579 -0.0596 0.3745 0.083 Uiso 1 1 calc R . . C70B C 0.3547(9) -0.1045(6) 0.4069(4) 0.079 Uani 1 1 d . . . H70B H 0.3753 -0.1479 0.4000 0.095 Uiso 1 1 calc R . . C71B C 0.2728(9) -0.0923(5) 0.4330(4) 0.077 Uani 1 1 d . . . H71B H 0.2392 -0.1279 0.4433 0.092 Uiso 1 1 calc R . . C72B C 0.2417(8) -0.0274(4) 0.4436(3) 0.060 Uani 1 1 d . . . H72B H 0.1884 -0.0198 0.4614 0.072 Uiso 1 1 calc R . . C73B C 0.1839(7) -0.0057(5) 0.3185(3) 0.061 Uani 1 1 d . . . H73B H 0.2445 0.0032 0.3222 0.073 Uiso 1 1 calc R . . C74B C 0.1630(9) -0.0718(6) 0.3284(3) 0.073 Uani 1 1 d . . . H74B H 0.2088 -0.1062 0.3385 0.088 Uiso 1 1 calc R . . C75B C 0.0742(8) -0.0851(6) 0.3232(4) 0.074 Uani 1 1 d . . . H75B H 0.0586 -0.1289 0.3295 0.088 Uiso 1 1 calc R . . C76B C 0.0082(7) -0.0331(5) 0.3085(3) 0.065 Uani 1 1 d . . . H76B H -0.0527 -0.0417 0.3051 0.078 Uiso 1 1 calc R . . C77B C 0.0314(6) 0.0333(5) 0.2983(3) 0.049 Uani 1 1 d . . . C78B C -0.0344(6) 0.0915(5) 0.2809(3) 0.055 Uani 1 1 d . . . C79B C -0.1285(7) 0.0862(6) 0.2753(4) 0.074 Uani 1 1 d . . . H79B H -0.1532 0.0458 0.2834 0.089 Uiso 1 1 calc R . . C80B C -0.1830(8) 0.1438(8) 0.2572(5) 0.100 Uani 1 1 d . . . H80B H -0.2458 0.1420 0.2526 0.120 Uiso 1 1 calc R . . C81B C -0.1452(8) 0.2047(7) 0.2458(5) 0.088 Uani 1 1 d . . . H81B H -0.1818 0.2436 0.2339 0.106 Uiso 1 1 calc R . . C82B C -0.0516(7) 0.2047(6) 0.2528(4) 0.065 Uani 1 1 d . . . H82B H -0.0254 0.2446 0.2451 0.078 Uiso 1 1 calc R . . P5A P -0.7865(2) -0.28297(17) 0.39571(16) 0.091 Uani 1 1 d . . . P5B P -0.1737(3) 0.2937(2) 0.08807(17) 0.102 Uani 1 1 d . . . F1A F -0.7877(10) -0.3072(7) 0.3425(5) 0.207 Uiso 1 1 d . . . F2A F -0.7005(7) -0.3368(5) 0.3983(4) 0.153 Uiso 1 1 d . . . F3A F -0.7600(15) -0.2696(11) 0.4394(8) 0.321 Uiso 1 1 d . . . F4A F -0.8711(10) -0.2302(7) 0.3900(5) 0.201 Uiso 1 1 d . . . F5A F -0.8499(7) -0.3382(5) 0.4093(3) 0.146 Uiso 1 1 d . . . F6A F -0.7272(6) -0.2261(5) 0.3721(3) 0.131 Uiso 1 1 d . . . F1B F -0.1469(11) 0.2999(8) 0.0354(6) 0.246 Uiso 1 1 d . . . F2B F -0.1155(10) 0.3584(8) 0.0852(5) 0.220 Uiso 1 1 d . . . F3B F -0.1975(14) 0.3139(10) 0.1376(7) 0.289 Uiso 1 1 d . . . F4B F -0.2294(12) 0.2414(10) 0.1064(6) 0.263 Uiso 1 1 d . . . F5B F -0.2629(9) 0.3468(6) 0.0789(4) 0.181 Uiso 1 1 d . . . F6B F -0.0812(12) 0.2526(9) 0.1020(6) 0.259 Uiso 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 Pt1A 0.027 0.028 0.032 -0.004 0.002 -0.004 Pt2A 0.032 0.033 0.033 -0.002 0.004 -0.002 Zn1A 0.036 0.040 0.049 -0.007 -0.001 -0.009 Cl1A 0.050 0.063 0.053 -0.020 0.003 -0.021 S1A 0.030 0.037 0.041 0.000 0.003 0.000 S2A 0.034 0.032 0.037 -0.001 0.003 -0.001 P1A 0.037 0.029 0.040 -0.003 0.000 -0.003 P2A 0.029 0.033 0.042 -0.004 0.005 -0.005 P3A 0.045 0.038 0.031 -0.002 -0.001 0.000 P4A 0.046 0.045 0.042 -0.007 0.012 -0.002 N1A 0.042 0.064 0.061 -0.010 0.002 -0.009 N2A 0.054 0.048 0.044 -0.001 -0.004 -0.019 C1A 0.037 0.041 0.057 -0.013 0.000 -0.004 C2A 0.068 0.056 0.060 -0.020 0.007 -0.010 C3A 0.104 0.096 0.060 -0.041 0.004 -0.025 C4A 0.093 0.073 0.106 -0.059 0.013 -0.014 C5A 0.060 0.038 0.158 -0.042 0.013 -0.005 C6A 0.055 0.042 0.088 -0.017 -0.004 0.000 C7A 0.043 0.035 0.050 0.007 -0.004 -0.005 C8A 0.048 0.049 0.114 -0.024 -0.018 0.008 C9A 0.056 0.073 0.145 -0.022 -0.032 0.018 C10A 0.064 0.095 0.095 0.004 -0.040 -0.005 C11A 0.066 0.088 0.051 -0.008 -0.011 -0.020 C12A 0.049 0.064 0.055 -0.006 -0.006 -0.011 C13A 0.057 0.032 0.051 0.000 0.011 -0.001 C14A 0.053 0.041 0.084 0.002 0.006 -0.011 C15A 0.071 0.057 0.106 0.011 0.026 -0.023 C16A 0.107 0.060 0.082 0.027 0.036 -0.011 C17A 0.091 0.090 0.068 0.014 0.019 -0.017 C18A 0.061 0.064 0.068 0.008 0.005 -0.003 C19A 0.029 0.039 0.056 -0.005 -0.004 -0.010 C20A 0.057 0.044 0.052 -0.003 -0.002 -0.007 C21A 0.075 0.058 0.071 -0.015 -0.010 -0.023 C22A 0.096 0.053 0.096 -0.008 -0.027 -0.029 C23A 0.034 0.075 0.122 0.018 -0.017 -0.023 C24A 0.037 0.056 0.067 0.006 -0.001 -0.007 C25A 0.039 0.043 0.037 -0.008 0.004 -0.008 C26A 0.040 0.064 0.053 -0.002 0.013 0.000 C27A 0.066 0.086 0.047 0.006 0.011 0.005 C28A 0.084 0.109 0.035 -0.004 0.003 0.020 C29A 0.073 0.117 0.071 -0.034 -0.007 -0.018 C30A 0.056 0.076 0.043 -0.013 0.006 -0.019 C31A 0.035 0.035 0.053 -0.003 0.006 -0.004 C32A 0.069 0.048 0.076 -0.018 0.013 0.002 C33A 0.088 0.054 0.117 -0.025 0.027 0.020 C34A 0.058 0.046 0.138 0.010 0.033 0.017 C35A 0.051 0.071 0.084 0.020 0.008 0.016 C36A 0.051 0.049 0.071 0.008 0.015 0.009 C37A 0.049 0.051 0.027 -0.005 -0.005 -0.001 C38A 0.048 0.049 0.054 -0.002 -0.005 0.006 C39A 0.062 0.060 0.066 -0.014 -0.005 0.017 C40A 0.107 0.052 0.098 -0.034 -0.036 0.016 C41A 0.098 0.050 0.099 -0.008 0.002 -0.018 C42A 0.085 0.039 0.061 -0.004 0.014 -0.014 C43A 0.066 0.039 0.040 -0.003 -0.002 0.007 C44A 0.071 0.073 0.053 -0.020 -0.010 0.005 C45A 0.110 0.094 0.047 -0.011 -0.017 0.007 C46A 0.118 0.104 0.037 -0.013 0.014 0.009 C47A 0.089 0.093 0.053 -0.008 0.028 -0.003 C48A 0.072 0.062 0.043 0.000 0.007 -0.006 C49A 0.047 0.056 0.036 0.000 -0.006 -0.011 C50A 0.052 0.065 0.067 0.002 -0.010 -0.001 C51A 0.059 0.123 0.094 0.000 -0.021 -0.007 C52A 0.065 0.126 0.122 0.025 -0.035 -0.032 C53A 0.106 0.093 0.098 0.004 -0.015 -0.061 C54A 0.065 0.059 0.066 0.005 -0.012 -0.017 C55A 0.073 0.066 0.048 -0.011 0.005 -0.002 C56A 0.181 0.385 0.114 -0.161 0.078 -0.153 C57A 0.314 0.442 0.113 -0.173 0.089 -0.209 C58A 0.201 0.153 0.097 -0.054 -0.052 -0.030 C59A 0.097 0.136 0.163 -0.095 -0.035 0.008 C60A 0.062 0.125 0.162 -0.080 -0.013 0.003 C61A 0.049 0.059 0.067 -0.011 0.015 0.010 C62A 0.088 0.063 0.101 0.005 0.001 0.005 C63A 0.148 0.085 0.136 0.013 0.004 0.028 C64A 0.117 0.122 0.118 0.008 -0.003 0.063 C65A 0.086 0.133 0.111 0.001 -0.014 0.032 C66A 0.083 0.092 0.095 -0.013 -0.013 0.032 C67A 0.051 0.076 0.051 -0.010 0.021 -0.014 C68A 0.078 0.095 0.051 -0.021 0.029 -0.038 C69A 0.114 0.136 0.086 -0.045 0.039 -0.080 C70A 0.125 0.169 0.168 -0.073 0.092 -0.096 C71A 0.203 0.232 0.306 -0.151 0.211 -0.139 C72A 0.128 0.155 0.261 -0.135 0.138 -0.088 C73A 0.038 0.064 0.114 -0.009 0.002 0.004 C74A 0.045 0.099 0.168 0.001 -0.012 0.010 C75A 0.029 0.138 0.176 0.001 0.007 -0.019 C76A 0.043 0.103 0.097 0.002 0.003 -0.021 C77A 0.044 0.070 0.051 -0.011 0.007 -0.027 C78A 0.064 0.061 0.044 -0.005 0.000 -0.030 C79A 0.088 0.077 0.065 -0.008 0.005 -0.049 C80A 0.123 0.064 0.077 0.007 -0.017 -0.043 C81A 0.109 0.059 0.082 0.006 -0.026 -0.016 C82A 0.084 0.049 0.072 0.002 -0.024 -0.017 Pt1B 0.027 0.025 0.040 -0.006 0.005 -0.004 Pt2B 0.030 0.031 0.031 -0.004 0.002 -0.006 Zn1B 0.039 0.040 0.043 -0.010 0.001 -0.012 Cl1B 0.063 0.057 0.042 -0.016 0.003 -0.004 S1B 0.033 0.026 0.040 -0.004 0.002 -0.003 S2B 0.028 0.034 0.037 -0.003 0.003 -0.004 P1B 0.030 0.037 0.073 -0.015 0.012 -0.005 P2B 0.039 0.026 0.048 -0.005 0.008 -0.004 P3B 0.035 0.045 0.040 -0.009 0.008 -0.006 P4B 0.048 0.035 0.032 -0.002 -0.003 -0.008 N1B 0.047 0.052 0.046 -0.007 -0.007 -0.024 N2B 0.040 0.061 0.054 -0.015 -0.003 -0.012 C1B 0.037 0.048 0.097 -0.024 0.007 -0.010 C2B 0.062 0.042 0.077 -0.003 -0.016 -0.013 C3B 0.095 0.072 0.107 -0.040 -0.010 -0.025 C4B 0.098 0.136 0.219 -0.073 -0.018 -0.065 C5B 0.072 0.152 0.245 -0.088 -0.029 -0.031 C6B 0.048 0.113 0.224 -0.082 -0.008 -0.016 C7B 0.033 0.044 0.081 -0.021 0.008 -0.006 C8B 0.059 0.073 0.088 -0.020 0.000 0.003 C9B 0.061 0.076 0.107 0.011 -0.015 0.012 C10B 0.066 0.053 0.111 -0.010 -0.001 0.019 C11B 0.063 0.049 0.139 -0.037 0.014 0.011 C12B 0.072 0.047 0.087 -0.020 0.015 0.001 C13B 0.057 0.048 0.081 0.001 0.033 0.006 C14B 0.076 0.063 0.129 -0.018 0.061 -0.006 C15B 0.121 0.082 0.133 0.014 0.099 0.011 C16B 0.148 0.082 0.097 0.006 0.041 0.024 C17B 0.144 0.084 0.073 -0.018 0.009 0.030 C18B 0.084 0.059 0.056 -0.014 0.017 0.010 C19B 0.039 0.029 0.058 -0.010 0.007 -0.001 C20B 0.089 0.031 0.054 -0.007 0.015 -0.017 C21B 0.125 0.055 0.067 -0.027 0.024 -0.024 C22B 0.123 0.050 0.087 -0.044 0.020 -0.015 C23B 0.090 0.034 0.087 -0.020 0.008 -0.015 C24B 0.071 0.038 0.076 -0.009 0.012 -0.005 C25B 0.060 0.025 0.072 -0.004 0.020 -0.007 C26B 0.055 0.047 0.091 -0.001 0.014 -0.018 C27B 0.078 0.054 0.138 -0.007 0.036 -0.028 C28B 0.101 0.067 0.129 -0.001 0.065 -0.022 C29B 0.122 0.085 0.076 0.001 0.042 -0.030 C30B 0.086 0.063 0.066 0.001 0.019 -0.016 C31B 0.045 0.035 0.039 0.005 0.006 -0.005 C32B 0.058 0.047 0.057 -0.012 0.000 -0.001 C33B 0.077 0.071 0.053 -0.007 -0.012 -0.004 C34B 0.071 0.071 0.076 -0.004 -0.022 0.003 C35B 0.063 0.069 0.106 -0.019 -0.023 0.018 C36B 0.060 0.046 0.072 -0.014 -0.011 0.007 C37B 0.040 0.061 0.047 -0.003 0.011 0.003 C38B 0.100 0.054 0.086 -0.003 -0.020 0.010 C39B 0.152 0.076 0.123 -0.004 -0.018 0.029 C40B 0.085 0.091 0.143 0.028 -0.010 0.021 C41B 0.063 0.114 0.094 0.038 -0.001 0.010 C42B 0.046 0.074 0.076 0.001 0.003 -0.003 C43B 0.045 0.075 0.053 -0.005 0.005 -0.023 C44B 0.062 0.083 0.062 -0.019 0.008 -0.033 C45B 0.095 0.121 0.100 -0.024 0.009 -0.067 C46B 0.072 0.177 0.133 -0.028 0.016 -0.072 C47B 0.053 0.189 0.129 -0.031 0.031 -0.042 C48B 0.047 0.101 0.097 -0.028 0.024 -0.020 C49B 0.048 0.058 0.040 -0.015 0.009 -0.005 C50B 0.063 0.123 0.052 -0.021 0.010 -0.024 C51B 0.090 0.190 0.053 -0.050 0.020 -0.031 C52B 0.136 0.191 0.046 -0.043 0.017 -0.021 C53B 0.079 0.081 0.064 -0.026 -0.015 -0.014 C54B 0.054 0.060 0.060 -0.020 0.004 -0.004 C55B 0.073 0.048 0.033 0.003 0.010 -0.007 C56B 0.074 0.065 0.070 0.002 0.020 -0.025 C57B 0.105 0.092 0.088 -0.005 0.039 -0.042 C58B 0.164 0.138 0.101 0.001 0.069 -0.068 C59B 0.178 0.174 0.037 -0.017 0.027 -0.058 C60B 0.116 0.078 0.050 -0.009 -0.001 -0.033 C61B 0.047 0.045 0.040 -0.009 -0.005 -0.001 C62B 0.075 0.054 0.076 -0.001 -0.030 -0.007 C63B 0.070 0.087 0.084 -0.006 -0.037 -0.004 C64B 0.052 0.109 0.071 -0.031 -0.015 -0.017 C65B 0.064 0.082 0.069 -0.009 0.003 -0.032 C66B 0.044 0.057 0.047 -0.012 -0.002 -0.003 C67B 0.064 0.034 0.039 0.000 -0.018 0.004 C68B 0.066 0.047 0.051 0.000 -0.011 0.002 C69B 0.081 0.048 0.077 -0.017 -0.014 0.016 C70B 0.102 0.052 0.081 -0.025 -0.041 0.022 C71B 0.106 0.043 0.084 0.002 -0.030 -0.020 C72B 0.081 0.031 0.071 -0.005 -0.014 -0.015 C73B 0.065 0.055 0.066 -0.010 -0.024 -0.016 C74B 0.106 0.059 0.058 0.002 -0.026 -0.024 C75B 0.102 0.060 0.063 0.001 -0.014 -0.035 C76B 0.071 0.076 0.059 -0.018 0.007 -0.048 C77B 0.052 0.064 0.039 -0.018 0.001 -0.025 C78B 0.044 0.076 0.051 -0.022 0.004 -0.024 C79B 0.045 0.087 0.096 -0.015 -0.003 -0.025 C80B 0.047 0.130 0.136 -0.051 -0.004 -0.021 C81B 0.054 0.097 0.114 -0.033 -0.018 0.012 C82B 0.052 0.068 0.078 -0.014 -0.003 -0.007 P5A 0.074 0.057 0.149 -0.032 0.014 -0.016 P5B 0.092 0.092 0.119 -0.006 -0.001 -0.008 _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 Pt1A P2A 2.2874(19) . ? Pt1A P1A 2.299(2) . ? Pt1A S2A 2.3598(19) . ? Pt1A S1A 2.3619(18) . ? Pt2A P4A 2.312(2) . ? Pt2A P3A 2.316(2) . ? Pt2A S1A 2.3570(19) . ? Pt2A S2A 2.3780(18) . ? Pt2A Zn1A 3.1488(10) . ? Zn1A N2A 2.171(7) . ? Zn1A N1A 2.209(7) . ? Zn1A Cl1A 2.299(2) . ? Zn1A S1A 2.450(2) . ? Zn1A S2A 2.533(2) . ? P1A C1A 1.827(8) . ? P1A C7A 1.844(8) . ? P1A C13A 1.850(8) . ? P2A C19A 1.823(8) . ? P2A C31A 1.829(8) . ? P2A C25A 1.836(8) . ? P3A C49A 1.834(9) . ? P3A C37A 1.837(9) . ? P3A C43A 1.847(9) . ? P4A C55A 1.823(10) . ? P4A C61A 1.850(10) . ? P4A C67A 1.857(10) . ? N1A C73A 1.325(12) . ? N1A C77A 1.354(11) . ? N2A C82A 1.344(12) . ? N2A C78A 1.361(11) . ? C1A C2A 1.393(13) . ? C1A C6A 1.399(12) . ? C2A C3A 1.378(13) . ? C3A C4A 1.365(17) . ? C4A C5A 1.332(17) . ? C5A C6A 1.421(14) . ? C7A C12A 1.385(12) . ? C7A C8A 1.388(12) . ? C8A C9A 1.403(14) . ? C9A C10A 1.331(16) . ? C10A C11A 1.401(16) . ? C11A C12A 1.379(13) . ? C13A C18A 1.404(13) . ? C13A C14A 1.415(13) . ? C14A C15A 1.398(13) . ? C15A C16A 1.365(17) . ? C16A C17A 1.372(17) . ? C17A C18A 1.395(14) . ? C19A C20A 1.406(12) . ? C19A C24A 1.407(11) . ? C20A C21A 1.377(12) . ? C21A C22A 1.355(15) . ? C22A C23A 1.444(16) . ? C23A C24A 1.373(13) . ? C25A C30A 1.384(11) . ? C25A C26A 1.387(11) . ? C26A C27A 1.385(13) . ? C27A C28A 1.384(16) . ? C28A C29A 1.358(16) . ? C29A C30A 1.400(14) . ? C31A C36A 1.377(13) . ? C31A C32A 1.417(12) . ? C32A C33A 1.406(14) . ? C33A C34A 1.408(17) . ? C34A C35A 1.362(16) . ? C35A C36A 1.411(13) . ? C37A C42A 1.398(12) . ? C37A C38A 1.404(11) . ? C38A C39A 1.377(13) . ? C39A C40A 1.405(16) . ? C40A C41A 1.347(16) . ? C41A C42A 1.398(14) . ? C43A C48A 1.397(13) . ? C43A C44A 1.404(13) . ? C44A C45A 1.412(14) . ? C45A C46A 1.354(17) . ? C46A C47A 1.336(16) . ? C47A C48A 1.420(13) . ? C49A C50A 1.385(12) . ? C49A C54A 1.395(13) . ? C50A C51A 1.395(14) . ? C51A C52A 1.398(18) . ? C52A C53A 1.374(18) . ? C53A C54A 1.417(14) . ? C55A C60A 1.340(15) . ? C55A C56A 1.358(16) . ? C56A C57A 1.39(2) . ? C57A C58A 1.34(3) . ? C58A C59A 1.25(2) . ? C59A C60A 1.408(17) . ? C61A C62A 1.352(15) . ? C61A C66A 1.362(16) . ? C62A C63A 1.392(17) . ? C63A C64A 1.33(2) . ? C64A C65A 1.34(2) . ? C65A C66A 1.363(17) . ? C67A C68A 1.353(14) . ? C67A C72A 1.358(14) . ? C68A C69A 1.359(14) . ? C69A C70A 1.322(17) . ? C70A C71A 1.38(2) . ? C71A C72A 1.39(2) . ? C73A C74A 1.389(14) . ? C74A C75A 1.385(18) . ? C75A C76A 1.362(17) . ? C76A C77A 1.394(13) . ? C77A C78A 1.457(13) . ? C78A C79A 1.400(13) . ? C79A C80A 1.389(16) . ? C80A C81A 1.355(16) . ? C81A C82A 1.390(14) . ? Pt1B P1B 2.283(2) . ? Pt1B P2B 2.306(2) . ? Pt1B S1B 2.3544(19) . ? Pt1B S2B 2.3657(17) . ? Pt2B P4B 2.311(2) . ? Pt2B P3B 2.311(2) . ? Pt2B S2B 2.3562(19) . ? Pt2B S1B 2.3772(18) . ? Pt2B Zn1B 3.1387(9) . ? Zn1B N1B 2.144(7) . ? Zn1B N2B 2.194(7) . ? Zn1B Cl1B 2.283(2) . ? Zn1B S2B 2.426(2) . ? Zn1B S1B 2.565(2) . ? P1B C13B 1.822(11) . ? P1B C7B 1.835(9) . ? P1B C1B 1.840(10) . ? P2B C19B 1.827(8) . ? P2B C31B 1.840(8) . ? P2B C25B 1.847(9) . ? P3B C49B 1.832(9) . ? P3B C43B 1.837(9) . ? P3B C37B 1.839(9) . ? P4B C61B 1.826(9) . ? P4B C55B 1.832(8) . ? P4B C67B 1.844(8) . ? N1B C73B 1.342(11) . ? N1B C77B 1.357(10) . ? N2B C82B 1.332(12) . ? N2B C78B 1.354(11) . ? C1B C6B 1.364(14) . ? C1B C2B 1.383(13) . ? C2B C3B 1.364(13) . ? C3B C4B 1.384(19) . ? C4B C5B 1.39(2) . ? C5B C6B 1.340(17) . ? C7B C12B 1.390(13) . ? C7B C8B 1.426(14) . ? C8B C9B 1.396(14) . ? C9B C10B 1.351(16) . ? C10B C11B 1.328(16) . ? C11B C12B 1.411(14) . ? C13B C14B 1.395(13) . ? C13B C18B 1.398(15) . ? C14B C15B 1.400(19) . ? C15B C16B 1.38(2) . ? C16B C17B 1.38(2) . ? C17B C18B 1.393(15) . ? C19B C24B 1.390(12) . ? C19B C20B 1.399(12) . ? C20B C21B 1.360(13) . ? C21B C22B 1.377(15) . ? C22B C23B 1.333(15) . ? C23B C24B 1.394(13) . ? C25B C30B 1.392(14) . ? C25B C26B 1.400(13) . ? C26B C27B 1.385(13) . ? C27B C28B 1.380(19) . ? C28B C29B 1.360(19) . ? C29B C30B 1.391(14) . ? C31B C36B 1.377(12) . ? C31B C32B 1.384(12) . ? C32B C33B 1.371(13) . ? C33B C34B 1.401(14) . ? C34B C35B 1.358(15) . ? C35B C36B 1.386(14) . ? C37B C38B 1.356(14) . ? C37B C42B 1.392(13) . ? C38B C39B 1.438(16) . ? C39B C40B 1.35(2) . ? C40B C41B 1.356(19) . ? C41B C42B 1.381(15) . ? C43B C44B 1.373(13) . ? C43B C48B 1.382(13) . ? C44B C45B 1.366(14) . ? C45B C46B 1.342(19) . ? C46B C47B 1.33(2) . ? C47B C48B 1.392(16) . ? C49B C54B 1.383(12) . ? C49B C50B 1.385(12) . ? C50B C51B 1.380(15) . ? C51B C52B 1.366(19) . ? C52B C53B 1.381(16) . ? C53B C54B 1.414(13) . ? C55B C56B 1.387(14) . ? C55B C60B 1.393(13) . ? C56B C57B 1.389(14) . ? C57B C58B 1.38(2) . ? C58B C59B 1.38(2) . ? C59B C60B 1.419(15) . ? C61B C66B 1.358(12) . ? C61B C62B 1.418(12) . ? C62B C63B 1.320(14) . ? C63B C64B 1.374(16) . ? C64B C65B 1.398(15) . ? C65B C66B 1.385(12) . ? C67B C68B 1.401(13) . ? C67B C72B 1.410(12) . ? C68B C69B 1.376(13) . ? C69B C70B 1.370(16) . ? C70B C71B 1.410(16) . ? C71B C72B 1.395(14) . ? C73B C74B 1.392(13) . ? C74B C75B 1.364(15) . ? C75B C76B 1.372(15) . ? C76B C77B 1.411(13) . ? C77B C78B 1.472(13) . ? C78B C79B 1.398(12) . ? C79B C80B 1.383(17) . ? C80B C81B 1.402(18) . ? C81B C82B 1.381(14) . ? P5A F3A 1.41(2) . ? P5A F4A 1.526(14) . ? P5A F5A 1.535(10) . ? P5A F2A 1.552(11) . ? P5A F6A 1.595(10) . ? P5A F1A 1.682(14) . ? P5B F4B 1.446(18) . ? P5B F6B 1.532(18) . ? P5B F3B 1.567(19) . ? P5B F1B 1.574(16) . ? P5B F5B 1.588(13) . ? P5B F2B 1.626(15) . ? 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 P2A Pt1A P1A 97.92(7) . . ? P2A Pt1A S2A 94.62(7) . . ? P1A Pt1A S2A 167.45(7) . . ? P2A Pt1A S1A 174.45(7) . . ? P1A Pt1A S1A 87.10(7) . . ? S2A Pt1A S1A 80.35(6) . . ? P4A Pt2A P3A 103.18(8) . . ? P4A Pt2A S1A 89.68(7) . . ? P3A Pt2A S1A 166.52(7) . . ? P4A Pt2A S2A 168.68(8) . . ? P3A Pt2A S2A 87.42(7) . . ? S1A Pt2A S2A 80.08(6) . . ? P4A Pt2A Zn1A 117.05(6) . . ? P3A Pt2A Zn1A 124.13(6) . . ? S1A Pt2A Zn1A 50.37(5) . . ? S2A Pt2A Zn1A 52.31(5) . . ? N2A Zn1A N1A 74.1(3) . . ? N2A Zn1A Cl1A 103.4(2) . . ? N1A Zn1A Cl1A 95.7(2) . . ? N2A Zn1A S1A 134.2(2) . . ? N1A Zn1A S1A 92.0(2) . . ? Cl1A Zn1A S1A 121.50(8) . . ? N2A Zn1A S2A 102.2(2) . . ? N1A Zn1A S2A 158.6(2) . . ? Cl1A Zn1A S2A 105.69(8) . . ? S1A Zn1A S2A 75.35(7) . . ? N2A Zn1A Pt2A 96.15(18) . . ? N1A Zn1A Pt2A 110.8(2) . . ? Cl1A Zn1A Pt2A 150.63(6) . . ? S1A Zn1A Pt2A 47.81(5) . . ? S2A Zn1A Pt2A 47.99(5) . . ? Pt2A S1A Pt1A 87.12(6) . . ? Pt2A S1A Zn1A 81.82(7) . . ? Pt1A S1A Zn1A 85.26(6) . . ? Pt1A S2A Pt2A 86.68(6) . . ? Pt1A S2A Zn1A 83.48(6) . . ? Pt2A S2A Zn1A 79.70(6) . . ? C1A P1A C7A 105.8(4) . . ? C1A P1A C13A 101.8(4) . . ? C7A P1A C13A 102.5(4) . . ? C1A P1A Pt1A 114.2(3) . . ? C7A P1A Pt1A 108.0(3) . . ? C13A P1A Pt1A 122.9(3) . . ? C19A P2A C31A 101.1(4) . . ? C19A P2A C25A 111.3(4) . . ? C31A P2A C25A 104.5(4) . . ? C19A P2A Pt1A 114.4(3) . . ? C31A P2A Pt1A 116.7(3) . . ? C25A P2A Pt1A 108.4(3) . . ? C49A P3A C37A 102.7(4) . . ? C49A P3A C43A 102.5(4) . . ? C37A P3A C43A 103.3(4) . . ? C49A P3A Pt2A 111.6(3) . . ? C37A P3A Pt2A 114.4(3) . . ? C43A P3A Pt2A 120.3(3) . . ? C55A P4A C61A 102.1(5) . . ? C55A P4A C67A 109.5(5) . . ? C61A P4A C67A 100.3(5) . . ? C55A P4A Pt2A 117.7(3) . . ? C61A P4A Pt2A 116.1(3) . . ? C67A P4A Pt2A 109.6(3) . . ? C73A N1A C77A 120.0(8) . . ? C73A N1A Zn1A 123.2(7) . . ? C77A N1A Zn1A 116.8(6) . . ? C82A N2A C78A 117.9(8) . . ? C82A N2A Zn1A 124.6(6) . . ? C78A N2A Zn1A 117.0(6) . . ? C2A C1A C6A 118.3(9) . . ? C2A C1A P1A 121.0(7) . . ? C6A C1A P1A 120.7(7) . . ? C3A C2A C1A 119.5(10) . . ? C4A C3A C2A 122.8(12) . . ? C5A C4A C3A 118.5(10) . . ? C4A C5A C6A 122.0(11) . . ? C1A C6A C5A 118.9(11) . . ? C12A C7A C8A 119.2(8) . . ? C12A C7A P1A 118.9(7) . . ? C8A C7A P1A 121.9(7) . . ? C7A C8A C9A 118.2(10) . . ? C10A C9A C8A 123.0(11) . . ? C9A C10A C11A 118.5(10) . . ? C12A C11A C10A 120.0(10) . . ? C11A C12A C7A 120.7(10) . . ? C18A C13A C14A 119.2(9) . . ? C18A C13A P1A 122.4(7) . . ? C14A C13A P1A 118.4(7) . . ? C15A C14A C13A 118.3(10) . . ? C16A C15A C14A 121.5(11) . . ? C15A C16A C17A 120.9(10) . . ? C16A C17A C18A 119.6(12) . . ? C17A C18A C13A 120.4(11) . . ? C20A C19A C24A 116.8(8) . . ? C20A C19A P2A 118.1(6) . . ? C24A C19A P2A 125.1(7) . . ? C21A C20A C19A 123.0(9) . . ? C22A C21A C20A 120.0(10) . . ? C21A C22A C23A 119.1(10) . . ? C24A C23A C22A 120.2(10) . . ? C23A C24A C19A 120.8(10) . . ? C30A C25A C26A 117.9(8) . . ? C30A C25A P2A 115.2(6) . . ? C26A C25A P2A 126.8(7) . . ? C27A C26A C25A 121.8(10) . . ? C28A C27A C26A 118.6(10) . . ? C29A C28A C27A 121.3(10) . . ? C28A C29A C30A 119.5(11) . . ? C25A C30A C29A 120.9(9) . . ? C36A C31A C32A 119.2(8) . . ? C36A C31A P2A 119.3(7) . . ? C32A C31A P2A 121.6(7) . . ? C33A C32A C31A 119.5(11) . . ? C32A C33A C34A 120.4(11) . . ? C35A C34A C33A 119.1(10) . . ? C34A C35A C36A 121.4(11) . . ? C31A C36A C35A 120.4(10) . . ? C42A C37A C38A 117.3(8) . . ? C42A C37A P3A 121.7(7) . . ? C38A C37A P3A 121.0(7) . . ? C39A C38A C37A 121.4(9) . . ? C38A C39A C40A 119.6(10) . . ? C41A C40A C39A 119.9(10) . . ? C40A C41A C42A 121.0(11) . . ? C41A C42A C37A 120.7(10) . . ? C48A C43A C44A 119.1(9) . . ? C48A C43A P3A 118.0(7) . . ? C44A C43A P3A 122.9(8) . . ? C43A C44A C45A 118.9(11) . . ? C46A C45A C44A 120.9(11) . . ? C47A C46A C45A 121.1(10) . . ? C46A C47A C48A 120.9(11) . . ? C43A C48A C47A 119.1(10) . . ? C50A C49A C54A 118.6(9) . . ? C50A C49A P3A 122.1(7) . . ? C54A C49A P3A 119.2(7) . . ? C49A C50A C51A 121.6(11) . . ? C50A C51A C52A 119.8(12) . . ? C53A C52A C51A 119.2(12) . . ? C52A C53A C54A 120.8(12) . . ? C49A C54A C53A 119.9(10) . . ? C60A C55A C56A 115.7(12) . . ? C60A C55A P4A 119.5(9) . . ? C56A C55A P4A 124.8(10) . . ? C55A C56A C57A 117.4(17) . . ? C58A C57A C56A 127.0(19) . . ? C59A C58A C57A 113.6(15) . . ? C58A C59A C60A 124.2(16) . . ? C55A C60A C59A 121.8(14) . . ? C62A C61A C66A 117.0(11) . . ? C62A C61A P4A 122.1(9) . . ? C66A C61A P4A 120.7(9) . . ? C61A C62A C63A 119.9(14) . . ? C64A C63A C62A 121.4(17) . . ? C63A C64A C65A 119.4(15) . . ? C64A C65A C66A 119.7(16) . . ? C61A C66A C65A 122.4(14) . . ? C68A C67A C72A 119.2(10) . . ? C68A C67A P4A 119.9(7) . . ? C72A C67A P4A 120.8(9) . . ? C67A C68A C69A 120.3(10) . . ? C70A C69A C68A 122.7(13) . . ? C69A C70A C71A 117.0(13) . . ? C70A C71A C72A 120.8(14) . . ? C67A C72A C71A 118.8(14) . . ? N1A C73A C74A 122.1(11) . . ? C75A C74A C73A 117.1(12) . . ? C76A C75A C74A 122.0(11) . . ? C75A C76A C77A 117.5(11) . . ? N1A C77A C76A 121.3(10) . . ? N1A C77A C78A 115.2(8) . . ? C76A C77A C78A 123.5(9) . . ? N2A C78A C79A 120.7(10) . . ? N2A C78A C77A 116.3(8) . . ? C79A C78A C77A 123.0(9) . . ? C80A C79A C78A 120.6(11) . . ? C81A C80A C79A 117.7(11) . . ? C80A C81A C82A 120.4(12) . . ? N2A C82A C81A 122.8(11) . . ? P1B Pt1B P2B 99.18(8) . . ? P1B Pt1B S1B 93.46(7) . . ? P2B Pt1B S1B 167.36(7) . . ? P1B Pt1B S2B 173.32(7) . . ? P2B Pt1B S2B 86.85(7) . . ? S1B Pt1B S2B 80.54(6) . . ? P4B Pt2B P3B 100.35(8) . . ? P4B Pt2B S2B 168.31(7) . . ? P3B Pt2B S2B 90.44(7) . . ? P4B Pt2B S1B 88.97(7) . . ? P3B Pt2B S1B 170.68(7) . . ? S2B Pt2B S1B 80.26(6) . . ? P4B Pt2B Zn1B 125.73(6) . . ? P3B Pt2B Zn1B 119.65(6) . . ? S2B Pt2B Zn1B 49.94(5) . . ? S1B Pt2B Zn1B 53.26(5) . . ? N1B Zn1B N2B 75.6(3) . . ? N1B Zn1B Cl1B 103.4(2) . . ? N2B Zn1B Cl1B 95.8(2) . . ? N1B Zn1B S2B 136.2(2) . . ? N2B Zn1B S2B 93.6(2) . . ? Cl1B Zn1B S2B 120.04(8) . . ? N1B Zn1B S1B 95.55(19) . . ? N2B Zn1B S1B 153.3(2) . . ? Cl1B Zn1B S1B 110.78(8) . . ? S2B Zn1B S1B 75.32(6) . . ? N1B Zn1B Pt2B 93.98(18) . . ? N2B Zn1B Pt2B 106.78(19) . . ? Cl1B Zn1B Pt2B 154.39(7) . . ? S2B Zn1B Pt2B 48.03(5) . . ? S1B Zn1B Pt2B 47.98(4) . . ? Pt1B S1B Pt2B 86.74(6) . . ? Pt1B S1B Zn1B 83.07(6) . . ? Pt2B S1B Zn1B 78.76(6) . . ? Pt2B S2B Pt1B 86.96(6) . . ? Pt2B S2B Zn1B 82.03(6) . . ? Pt1B S2B Zn1B 85.92(6) . . ? C13B P1B C7B 103.3(4) . . ? C13B P1B C1B 110.9(5) . . ? C7B P1B C1B 98.5(4) . . ? C13B P1B Pt1B 108.4(3) . . ? C7B P1B Pt1B 118.5(3) . . ? C1B P1B Pt1B 116.3(3) . . ? C19B P2B C31B 106.9(4) . . ? C19B P2B C25B 101.8(4) . . ? C31B P2B C25B 103.1(4) . . ? C19B P2B Pt1B 112.3(3) . . ? C31B P2B Pt1B 109.0(3) . . ? C25B P2B Pt1B 122.5(3) . . ? C49B P3B C43B 110.0(4) . . ? C49B P3B C37B 103.0(4) . . ? C43B P3B C37B 99.1(4) . . ? C49B P3B Pt2B 113.2(3) . . ? C43B P3B Pt2B 113.1(3) . . ? C37B P3B Pt2B 117.1(3) . . ? C61B P4B C55B 105.8(4) . . ? C61B P4B C67B 100.7(4) . . ? C55B P4B C67B 102.8(4) . . ? C61B P4B Pt2B 111.5(3) . . ? C55B P4B Pt2B 117.8(3) . . ? C67B P4B Pt2B 116.3(3) . . ? C73B N1B C77B 119.4(8) . . ? C73B N1B Zn1B 123.5(6) . . ? C77B N1B Zn1B 116.4(6) . . ? C82B N2B C78B 119.1(8) . . ? C82B N2B Zn1B 125.1(6) . . ? C78B N2B Zn1B 115.7(6) . . ? C6B C1B C2B 117.8(10) . . ? C6B C1B P1B 122.6(9) . . ? C2B C1B P1B 119.5(7) . . ? C3B C2B C1B 119.8(10) . . ? C2B C3B C4B 120.1(12) . . ? C3B C4B C5B 120.7(13) . . ? C6B C5B C4B 116.7(14) . . ? C5B C6B C1B 124.8(14) . . ? C12B C7B C8B 117.9(9) . . ? C12B C7B P1B 123.4(8) . . ? C8B C7B P1B 118.6(7) . . ? C9B C8B C7B 118.4(11) . . ? C10B C9B C8B 122.8(12) . . ? C11B C10B C9B 118.8(11) . . ? C10B C11B C12B 122.8(11) . . ? C7B C12B C11B 119.3(11) . . ? C14B C13B C18B 119.7(11) . . ? C14B C13B P1B 124.8(10) . . ? C18B C13B P1B 115.4(7) . . ? C13B C14B C15B 119.5(14) . . ? C16B C15B C14B 120.6(13) . . ? C17B C16B C15B 119.8(14) . . ? C16B C17B C18B 120.7(16) . . ? C17B C18B C13B 119.8(12) . . ? C24B C19B C20B 118.0(8) . . ? C24B C19B P2B 121.9(7) . . ? C20B C19B P2B 120.0(6) . . ? C21B C20B C19B 119.4(9) . . ? C20B C21B C22B 122.1(11) . . ? C23B C22B C21B 119.5(10) . . ? C22B C23B C24B 120.5(10) . . ? C19B C24B C23B 120.6(10) . . ? C30B C25B C26B 117.5(9) . . ? C30B C25B P2B 122.4(8) . . ? C26B C25B P2B 120.0(8) . . ? C27B C26B C25B 121.2(11) . . ? C28B C27B C26B 119.6(12) . . ? C29B C28B C27B 120.4(11) . . ? C28B C29B C30B 120.4(13) . . ? C29B C30B C25B 120.9(12) . . ? C36B C31B C32B 118.0(8) . . ? C36B C31B P2B 123.5(7) . . ? C32B C31B P2B 118.6(6) . . ? C33B C32B C31B 121.7(9) . . ? C32B C33B C34B 119.4(10) . . ? C35B C34B C33B 119.2(10) . . ? C34B C35B C36B 120.7(10) . . ? C31B C36B C35B 120.9(9) . . ? C38B C37B C42B 116.8(10) . . ? C38B C37B P3B 123.5(8) . . ? C42B C37B P3B 119.7(8) . . ? C37B C38B C39B 122.9(12) . . ? C40B C39B C38B 117.0(15) . . ? C39B C40B C41B 121.5(14) . . ? C40B C41B C42B 120.6(13) . . ? C41B C42B C37B 121.1(12) . . ? C44B C43B C48B 117.2(9) . . ? C44B C43B P3B 121.3(7) . . ? C48B C43B P3B 121.3(8) . . ? C45B C44B C43B 121.1(11) . . ? C46B C45B C44B 119.9(13) . . ? C47B C46B C45B 121.9(12) . . ? C46B C47B C48B 118.9(13) . . ? C43B C48B C47B 120.9(12) . . ? C54B C49B C50B 118.6(9) . . ? C54B C49B P3B 115.7(7) . . ? C50B C49B P3B 125.4(7) . . ? C51B C50B C49B 120.9(11) . . ? C52B C51B C50B 120.0(11) . . ? C51B C52B C53B 121.4(12) . . ? C52B C53B C54B 117.9(11) . . ? C49B C54B C53B 121.1(9) . . ? C56B C55B C60B 118.9(9) . . ? C56B C55B P4B 117.7(7) . . ? C60B C55B P4B 123.3(8) . . ? C55B C56B C57B 121.6(11) . . ? C58B C57B C56B 118.5(13) . . ? C57B C58B C59B 122.4(12) . . ? C58B C59B C60B 118.0(13) . . ? C55B C60B C59B 120.5(12) . . ? C66B C61B C62B 116.6(8) . . ? C66B C61B P4B 122.4(7) . . ? C62B C61B P4B 121.0(7) . . ? C63B C62B C61B 123.8(11) . . ? C62B C63B C64B 119.2(11) . . ? C63B C64B C65B 119.6(10) . . ? C66B C65B C64B 119.6(10) . . ? C61B C66B C65B 121.2(9) . . ? C68B C67B C72B 118.6(8) . . ? C68B C67B P4B 119.4(7) . . ? C72B C67B P4B 122.0(7) . . ? C69B C68B C67B 121.3(10) . . ? C70B C69B C68B 120.7(11) . . ? C69B C70B C71B 119.3(10) . . ? C72B C71B C70B 120.7(11) . . ? C71B C72B C67B 119.3(10) . . ? N1B C73B C74B 122.5(9) . . ? C75B C74B C73B 119.0(11) . . ? C74B C75B C76B 119.0(10) . . ? C75B C76B C77B 120.8(9) . . ? N1B C77B C76B 119.2(9) . . ? N1B C77B C78B 116.6(8) . . ? C76B C77B C78B 124.2(8) . . ? N2B C78B C79B 122.5(10) . . ? N2B C78B C77B 115.3(8) . . ? C79B C78B C77B 122.3(9) . . ? C80B C79B C78B 117.1(11) . . ? C79B C80B C81B 121.0(11) . . ? C82B C81B C80B 117.5(12) . . ? N2B C82B C81B 123.0(11) . . ? F3A P5A F4A 97.6(10) . . ? F3A P5A F5A 100.7(10) . . ? F4A P5A F5A 90.0(7) . . ? F3A P5A F2A 85.7(10) . . ? F4A P5A F2A 176.5(7) . . ? F5A P5A F2A 90.4(6) . . ? F3A P5A F6A 89.9(10) . . ? F4A P5A F6A 87.2(6) . . ? F5A P5A F6A 169.3(6) . . ? F2A P5A F6A 91.8(6) . . ? F3A P5A F1A 164.4(11) . . ? F4A P5A F1A 96.7(7) . . ? F5A P5A F1A 85.4(7) . . ? F2A P5A F1A 79.9(6) . . ? F6A P5A F1A 84.7(6) . . ? F4B P5B F6B 94.7(9) . . ? F4B P5B F3B 78.6(9) . . ? F6B P5B F3B 94.4(10) . . ? F4B P5B F1B 118.9(10) . . ? F6B P5B F1B 92.9(9) . . ? F3B P5B F1B 160.4(10) . . ? F4B P5B F5B 91.8(9) . . ? F6B P5B F5B 169.0(9) . . ? F3B P5B F5B 78.2(8) . . ? F1B P5B F5B 91.6(8) . . ? F4B P5B F2B 160.7(10) . . ? F6B P5B F2B 84.7(8) . . ? F3B P5B F2B 82.3(9) . . ? F1B P5B F2B 80.3(8) . . ? F5B P5B F2B 86.3(7) . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 26.33 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 3.444 _refine_diff_density_min -1.987 _refine_diff_density_rms 0.222 # === END data__[Pt2(PPh3)4((3-S)2CdCl(bipy)][PF6] _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C82 H68 Cd Cl F6 N2 P5 Pt2 S2' _chemical_formula_weight 1952.38 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' 'Cd' 'Cd' -0.8075 1.2024 '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 14.5256(5) _cell_length_b 20.1188(7) _cell_length_c 29.3002(11) _cell_angle_alpha 83.110(1) _cell_angle_beta 88.390(1) _cell_angle_gamma 82.842(1) _cell_volume 8433.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'Rectangular plate in capillary' _exptl_crystal_colour 'Pale yellow' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.538 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3824 _exptl_absorpt_coefficient_mu 3.790 _exptl_absorpt_correction_type 'Sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.534 _exptl_absorpt_correction_T_max 0.862 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 67852 _diffrn_reflns_av_R_equivalents 0.0318 _diffrn_reflns_av_sigmaI/netI 0.0517 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 26.42 _reflns_number_total 33714 _reflns_number_gt 26677 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+15.8682P] 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 33714 _refine_ls_number_parameters 1759 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0592 _refine_ls_R_factor_gt 0.0417 _refine_ls_wR_factor_ref 0.1301 _refine_ls_wR_factor_gt 0.1191 _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_restrained_S_all 1.084 _refine_ls_shift/su_max 0.058 _refine_ls_shift/su_mean 0.001 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 Pt1A Pt -0.319910(15) -0.239820(12) 0.219190(8) 0.030 Uani 1 1 d . . . Pt2A Pt -0.237326(17) -0.174738(12) 0.121016(8) 0.034 Uani 1 1 d . . . Cd1A Cd -0.17153(3) -0.12664(3) 0.214754(19) 0.044 Uani 1 1 d . . . Cl1A Cl -0.19097(14) -0.11236(11) 0.29710(7) 0.059 Uani 1 1 d . . . S1A S -0.17082(11) -0.24463(8) 0.18480(6) 0.036 Uani 1 1 d . . . S2A S -0.33454(11) -0.13035(8) 0.17936(5) 0.034 Uani 1 1 d . . . P1A P -0.27503(12) -0.34815(8) 0.25146(6) 0.037 Uani 1 1 d . . . P2A P -0.46479(11) -0.22559(9) 0.25144(6) 0.035 Uani 1 1 d . . . P3A P -0.33155(13) -0.10351(9) 0.06935(6) 0.039 Uani 1 1 d . . . P4A P -0.12566(13) -0.22365(10) 0.07437(6) 0.045 Uani 1 1 d . . . N1A N -0.0070(4) -0.1358(4) 0.2151(3) 0.060 Uani 1 1 d . . . N2A N -0.1165(5) -0.0255(3) 0.1811(2) 0.054 Uani 1 1 d . . . C1A C -0.2677(5) -0.4111(3) 0.2110(3) 0.046 Uani 1 1 d . . . C2A C -0.2764(6) -0.3917(4) 0.1648(3) 0.061 Uani 1 1 d . . . H2A H -0.2857 -0.3463 0.1532 0.073 Uiso 1 1 calc R . . C3A C -0.2711(8) -0.4416(6) 0.1354(4) 0.091 Uani 1 1 d . . . H3A H -0.2769 -0.4285 0.1039 0.109 Uiso 1 1 calc R . . C4A C -0.2578(7) -0.5081(5) 0.1505(4) 0.091 Uani 1 1 d . . . H4A H -0.2551 -0.5402 0.1300 0.109 Uiso 1 1 calc R . . C5A C -0.2486(6) -0.5267(5) 0.1958(4) 0.078 Uani 1 1 d . . . H5A H -0.2385 -0.5723 0.2067 0.093 Uiso 1 1 calc R . . C6A C -0.2537(6) -0.4796(4) 0.2266(4) 0.064 Uani 1 1 d . . . H6A H -0.2478 -0.4936 0.2579 0.077 Uiso 1 1 calc R . . C7A C -0.1583(5) -0.3517(3) 0.2735(2) 0.041 Uani 1 1 d . . . C8A C -0.0854(6) -0.3970(4) 0.2613(4) 0.068 Uani 1 1 d . . . H8A H -0.0939 -0.4272 0.2405 0.082 Uiso 1 1 calc R . . C9A C 0.0020(7) -0.3970(5) 0.2807(5) 0.097 Uani 1 1 d . . . H9A H 0.0513 -0.4276 0.2725 0.116 Uiso 1 1 calc R . . C10A C 0.0161(7) -0.3542(5) 0.3105(4) 0.085 Uani 1 1 d . . . H10A H 0.0738 -0.3569 0.3240 0.102 Uiso 1 1 calc R . . C11A C -0.0534(6) -0.3070(5) 0.3212(3) 0.070 Uani 1 1 d . . . H11A H -0.0425 -0.2760 0.3410 0.085 Uiso 1 1 calc R . . C12A C -0.1407(6) -0.3048(4) 0.3027(3) 0.057 Uani 1 1 d . . . H12A H -0.1880 -0.2719 0.3099 0.069 Uiso 1 1 calc R . . C13A C -0.3388(5) -0.3889(3) 0.3003(3) 0.045 Uani 1 1 d . . . C14A C -0.4195(6) -0.4150(4) 0.2912(3) 0.061 Uani 1 1 d . . . H14A H -0.4403 -0.4119 0.2612 0.073 Uiso 1 1 calc R . . C15A C -0.4695(7) -0.4463(5) 0.3278(4) 0.082 Uani 1 1 d . . . H15A H -0.5240 -0.4637 0.3222 0.098 Uiso 1 1 calc R . . C16A C -0.4371(9) -0.4511(5) 0.3716(4) 0.091 Uani 1 1 d . . . H16A H -0.4695 -0.4726 0.3957 0.109 Uiso 1 1 calc R . . C17A C -0.3592(8) -0.4251(5) 0.3805(3) 0.084 Uani 1 1 d . . . H17A H -0.3391 -0.4280 0.4106 0.100 Uiso 1 1 calc R . . C18A C -0.3094(7) -0.3944(4) 0.3452(3) 0.064 Uani 1 1 d . . . H18A H -0.2553 -0.3771 0.3516 0.077 Uiso 1 1 calc R . . C19A C -0.5434(5) -0.2813(3) 0.2323(3) 0.044 Uani 1 1 d . . . C20A C -0.5152(6) -0.3151(4) 0.1951(3) 0.055 Uani 1 1 d . . . H20A H -0.4581 -0.3089 0.1811 0.066 Uiso 1 1 calc R . . C21A C -0.5699(7) -0.3582(4) 0.1781(3) 0.068 Uani 1 1 d . . . H21A H -0.5495 -0.3801 0.1528 0.082 Uiso 1 1 calc R . . C22A C -0.6518(7) -0.3683(5) 0.1979(4) 0.085 Uani 1 1 d . . . H22A H -0.6878 -0.3977 0.1867 0.102 Uiso 1 1 calc R . . C23A C -0.6840(6) -0.3337(5) 0.2366(4) 0.081 Uani 1 1 d . . . H23A H -0.7409 -0.3405 0.2506 0.097 Uiso 1 1 calc R . . C24A C -0.6293(5) -0.2903(4) 0.2526(3) 0.055 Uani 1 1 d . . . H24A H -0.6501 -0.2668 0.2772 0.066 Uiso 1 1 calc R . . C25A C -0.4552(5) -0.2351(4) 0.3139(2) 0.043 Uani 1 1 d . . . C26A C -0.5111(5) -0.2694(4) 0.3448(3) 0.054 Uani 1 1 d . . . H26A H -0.5581 -0.2911 0.3345 0.065 Uiso 1 1 calc R . . C27A C -0.4957(7) -0.2712(5) 0.3927(3) 0.072 Uani 1 1 d . . . H27A H -0.5325 -0.2946 0.4139 0.086 Uiso 1 1 calc R . . C28A C -0.4273(7) -0.2389(5) 0.4078(3) 0.074 Uani 1 1 d . . . H28A H -0.4183 -0.2397 0.4392 0.089 Uiso 1 1 calc R . . C29A C -0.3725(7) -0.2058(5) 0.3772(3) 0.073 Uani 1 1 d . . . H29A H -0.3256 -0.1842 0.3877 0.087 Uiso 1 1 calc R . . C30A C -0.3853(5) -0.2038(4) 0.3304(3) 0.055 Uani 1 1 d . . . H30A H -0.3467 -0.1811 0.3098 0.066 Uiso 1 1 calc R . . C31A C -0.5319(4) -0.1423(3) 0.2376(2) 0.041 Uani 1 1 d . . . C32A C -0.5462(6) -0.0960(4) 0.2694(3) 0.064 Uani 1 1 d . . . H32A H -0.5232 -0.1071 0.2990 0.077 Uiso 1 1 calc R . . C33A C -0.5949(7) -0.0334(5) 0.2567(4) 0.083 Uani 1 1 d . . . H33A H -0.6054 -0.0026 0.2782 0.100 Uiso 1 1 calc R . . C34A C -0.6287(6) -0.0156(5) 0.2123(4) 0.078 Uani 1 1 d . . . H34A H -0.6598 0.0272 0.2039 0.094 Uiso 1 1 calc R . . C35A C -0.6159(6) -0.0611(5) 0.1813(3) 0.071 Uani 1 1 d . . . H35A H -0.6400 -0.0501 0.1519 0.085 Uiso 1 1 calc R . . C36A C -0.5666(5) -0.1244(4) 0.1937(3) 0.053 Uani 1 1 d . . . H36A H -0.5568 -0.1551 0.1721 0.064 Uiso 1 1 calc R . . C37A C -0.3482(5) -0.0150(3) 0.0810(2) 0.042 Uani 1 1 d . . . C38A C -0.4113(5) 0.0054(4) 0.1148(3) 0.052 Uani 1 1 d . . . H38A H -0.4458 -0.0259 0.1309 0.062 Uiso 1 1 calc R . . C39A C -0.4235(6) 0.0713(4) 0.1247(3) 0.061 Uani 1 1 d . . . H39A H -0.4650 0.0841 0.1477 0.074 Uiso 1 1 calc R . . C40A C -0.3738(7) 0.1180(5) 0.1003(4) 0.078 Uani 1 1 d . . . H40A H -0.3822 0.1625 0.1066 0.094 Uiso 1 1 calc R . . C41A C -0.3129(8) 0.0994(5) 0.0671(3) 0.078 Uani 1 1 d . . . H41A H -0.2799 0.1312 0.0505 0.093 Uiso 1 1 calc R . . C42A C -0.2996(7) 0.0329(4) 0.0577(3) 0.063 Uani 1 1 d . . . H42A H -0.2567 0.0205 0.0352 0.075 Uiso 1 1 calc R . . C43A C -0.3035(6) -0.0966(4) 0.0074(2) 0.047 Uani 1 1 d . . . C44A C -0.3667(7) -0.1055(5) -0.0252(3) 0.067 Uani 1 1 d . . . H44A H -0.4259 -0.1150 -0.0160 0.080 Uiso 1 1 calc R . . C45A C -0.3415(9) -0.1001(5) -0.0720(3) 0.090 Uani 1 1 d . . . H45A H -0.3840 -0.1063 -0.0939 0.108 Uiso 1 1 calc R . . C46A C -0.2550(9) -0.0859(6) -0.0854(3) 0.095 Uani 1 1 d . . . H46A H -0.2389 -0.0818 -0.1164 0.114 Uiso 1 1 calc R . . C47A C -0.1907(8) -0.0777(5) -0.0535(3) 0.082 Uani 1 1 d . . . H47A H -0.1315 -0.0685 -0.0629 0.098 Uiso 1 1 calc R . . C48A C -0.2150(6) -0.0831(4) -0.0073(3) 0.059 Uani 1 1 d . . . H48A H -0.1715 -0.0776 0.0143 0.071 Uiso 1 1 calc R . . C49A C -0.4505(5) -0.1262(4) 0.0718(3) 0.049 Uani 1 1 d . . . C50A C -0.5250(6) -0.0803(5) 0.0571(3) 0.063 Uani 1 1 d . . . H50A H -0.5155 -0.0359 0.0474 0.076 Uiso 1 1 calc R . . C51A C -0.6149(7) -0.0987(6) 0.0563(4) 0.084 Uani 1 1 d . . . H51A H -0.6653 -0.0670 0.0474 0.101 Uiso 1 1 calc R . . C52A C -0.6257(7) -0.1655(6) 0.0691(4) 0.096 Uani 1 1 d . . . H52A H -0.6843 -0.1792 0.0678 0.116 Uiso 1 1 calc R . . C53A C -0.5527(7) -0.2124(5) 0.0837(4) 0.083 Uani 1 1 d . . . H53A H -0.5623 -0.2569 0.0929 0.099 Uiso 1 1 calc R . . C54A C -0.4646(6) -0.1932(4) 0.0847(3) 0.060 Uani 1 1 d . . . H54A H -0.4147 -0.2251 0.0941 0.073 Uiso 1 1 calc R . . C55A C -0.1671(7) -0.2550(4) 0.0241(3) 0.064 Uani 1 1 d . . . C56A C -0.1215(14) -0.2569(11) -0.0162(5) 0.206 Uani 1 1 d . . . H56A H -0.0652 -0.2393 -0.0210 0.247 Uiso 1 1 calc R . . C57A C -0.1610(19) -0.2863(14) -0.0514(6) 0.262 Uani 1 1 d . . . H57A H -0.1271 -0.2892 -0.0787 0.314 Uiso 1 1 calc R . . C58A C -0.2390(14) -0.3088(9) -0.0487(5) 0.156 Uani 1 1 d . . . H58A H -0.2611 -0.3298 -0.0720 0.187 Uiso 1 1 calc R . . C59A C -0.2827(10) -0.3010(8) -0.0132(6) 0.150 Uani 1 1 d . . . H59A H -0.3425 -0.3131 -0.0116 0.180 Uiso 1 1 calc R . . C60A C -0.2516(8) -0.2753(6) 0.0256(5) 0.113 Uani 1 1 d . . . H60A H -0.2890 -0.2726 0.0518 0.136 Uiso 1 1 calc R . . C61A C -0.0499(6) -0.2970(4) 0.1025(3) 0.063 Uani 1 1 d . . . C62A C -0.0677(8) -0.3624(5) 0.0992(4) 0.095 Uani 1 1 d . . . H62A H -0.1167 -0.3702 0.0816 0.114 Uiso 1 1 calc R . . C63A C -0.0122(11) -0.4159(6) 0.1222(5) 0.128 Uani 1 1 d . . . H63A H -0.0247 -0.4597 0.1203 0.154 Uiso 1 1 calc R . . C64A C 0.0599(10) -0.4059(7) 0.1475(5) 0.136 Uani 1 1 d . . . H64A H 0.0987 -0.4424 0.1616 0.163 Uiso 1 1 calc R . . C65A C 0.0748(9) -0.3427(8) 0.1520(4) 0.122 Uani 1 1 d . . . H65A H 0.1227 -0.3356 0.1706 0.146 Uiso 1 1 calc R . . C66A C 0.0213(7) -0.2882(6) 0.1299(4) 0.087 Uani 1 1 d . . . H66A H 0.0334 -0.2448 0.1335 0.105 Uiso 1 1 calc R . . C67A C -0.0388(5) -0.1673(4) 0.0568(3) 0.057 Uani 1 1 d . . . C68A C -0.0408(6) -0.1082(5) 0.0758(3) 0.067 Uani 1 1 d . . . H68A H -0.0893 -0.0951 0.0954 0.080 Uiso 1 1 calc R . . C69A C 0.0293(8) -0.0678(6) 0.0659(4) 0.098 Uani 1 1 d . . . H69A H 0.0295 -0.0293 0.0805 0.117 Uiso 1 1 calc R . . C70A C 0.0965(9) -0.0833(7) 0.0356(5) 0.127 Uani 1 1 d . . . H70A H 0.1431 -0.0558 0.0288 0.152 Uiso 1 1 calc R . . C71A C 0.0957(11) -0.1402(9) 0.0149(7) 0.184 Uani 1 1 d . . . H71A H 0.1374 -0.1487 -0.0090 0.220 Uiso 1 1 calc R . . C72A C 0.0337(9) -0.1853(7) 0.0290(5) 0.132 Uani 1 1 d . . . H72A H 0.0417 -0.2282 0.0195 0.158 Uiso 1 1 calc R . . C73A C 0.0426(7) -0.1928(6) 0.2326(4) 0.092 Uani 1 1 d . . . H73A H 0.0127 -0.2308 0.2410 0.110 Uiso 1 1 calc R . . C74A C 0.1372(7) -0.1973(7) 0.2388(6) 0.134 Uani 1 1 d . . . H74A H 0.1700 -0.2359 0.2540 0.160 Uiso 1 1 calc R . . C75A C 0.1799(8) -0.1446(8) 0.2221(6) 0.141 Uani 1 1 d . . . H75A H 0.2443 -0.1483 0.2224 0.169 Uiso 1 1 calc R . . C76A C 0.1295(6) -0.0841(6) 0.2043(4) 0.098 Uani 1 1 d . . . H76A H 0.1590 -0.0463 0.1947 0.118 Uiso 1 1 calc R . . C77A C 0.0347(5) -0.0817(4) 0.2013(3) 0.056 Uani 1 1 d . . . C78A C -0.0255(6) -0.0205(4) 0.1836(3) 0.054 Uani 1 1 d . . . C79A C 0.0085(8) 0.0415(5) 0.1695(3) 0.077 Uani 1 1 d . . . H79A H 0.0714 0.0448 0.1716 0.092 Uiso 1 1 calc R . . C80A C -0.0512(9) 0.0971(6) 0.1526(4) 0.094 Uani 1 1 d . . . H80A H -0.0293 0.1382 0.1435 0.113 Uiso 1 1 calc R . . C81A C -0.1433(9) 0.0904(5) 0.1495(4) 0.092 Uani 1 1 d . . . H81A H -0.1853 0.1268 0.1379 0.110 Uiso 1 1 calc R . . C82A C -0.1728(7) 0.0286(5) 0.1639(3) 0.072 Uani 1 1 d . . . H82A H -0.2355 0.0244 0.1615 0.086 Uiso 1 1 calc R . . Pt1B Pt 0.189394(17) 0.187620(12) 0.379291(8) 0.033 Uani 1 1 d . . . Pt2B Pt 0.309404(16) 0.253564(12) 0.293783(8) 0.032 Uani 1 1 d . . . Cd1B Cd 0.16234(4) 0.14894(3) 0.275797(18) 0.044 Uani 1 1 d . . . Cl1B Cl 0.19791(15) 0.14120(11) 0.19443(7) 0.061 Uani 1 1 d . . . S1B S 0.30749(11) 0.14279(8) 0.32996(6) 0.035 Uani 1 1 d . . . S2B S 0.14927(10) 0.26067(8) 0.31226(5) 0.034 Uani 1 1 d . . . P1B P 0.25844(13) 0.11479(9) 0.43879(6) 0.041 Uani 1 1 d . . . P2B P 0.06756(13) 0.24109(10) 0.41777(6) 0.043 Uani 1 1 d . . . P3B P 0.27854(12) 0.36435(9) 0.26278(6) 0.038 Uani 1 1 d . . . P4B P 0.46343(12) 0.23561(9) 0.27676(7) 0.046 Uani 1 1 d . . . N1B N -0.0012(4) 0.1500(4) 0.2679(2) 0.058 Uani 1 1 d . . . N2B N 0.1175(5) 0.0434(3) 0.3031(2) 0.056 Uani 1 1 d . . . C1B C 0.2957(6) 0.0275(3) 0.4267(2) 0.049 Uani 1 1 d . . . C2B C 0.3781(6) 0.0141(4) 0.4015(3) 0.054 Uani 1 1 d . . . H2B H 0.4137 0.0487 0.3920 0.065 Uiso 1 1 calc R . . C3B C 0.4061(7) -0.0501(4) 0.3907(3) 0.068 Uani 1 1 d . . . H3B H 0.4605 -0.0582 0.3737 0.082 Uiso 1 1 calc R . . C4B C 0.3559(7) -0.1022(4) 0.4046(3) 0.076 Uani 1 1 d . . . H4B H 0.3758 -0.1453 0.3969 0.091 Uiso 1 1 calc R . . C5B C 0.2749(8) -0.0904(4) 0.4301(3) 0.076 Uani 1 1 d . . . H5B H 0.2406 -0.1257 0.4398 0.092 Uiso 1 1 calc R . . C6B C 0.2446(7) -0.0254(4) 0.4414(3) 0.062 Uani 1 1 d . . . H6B H 0.1905 -0.0176 0.4586 0.074 Uiso 1 1 calc R . . C7B C 0.1934(6) 0.1032(4) 0.4926(2) 0.055 Uani 1 1 d . . . C8B C 0.2286(9) 0.1126(5) 0.5349(3) 0.088 Uani 1 1 d . . . H8B H 0.2873 0.1259 0.5368 0.106 Uiso 1 1 calc R . . C9B C 0.1725(13) 0.1014(8) 0.5748(4) 0.137 Uani 1 1 d . . . H9B H 0.1942 0.1078 0.6033 0.165 Uiso 1 1 calc R . . C10B C 0.0882(13) 0.0817(8) 0.5717(5) 0.151 Uani 1 1 d . . . H10B H 0.0534 0.0732 0.5985 0.181 Uiso 1 1 calc R . . C11B C 0.0528(10) 0.0738(6) 0.5314(4) 0.111 Uani 1 1 d . . . H11B H -0.0067 0.0617 0.5302 0.133 Uiso 1 1 calc R . . C12B C 0.1057(7) 0.0838(5) 0.4908(3) 0.075 Uani 1 1 d . . . H12B H 0.0817 0.0774 0.4628 0.090 Uiso 1 1 calc R . . C13B C 0.3686(5) 0.1406(4) 0.4545(2) 0.048 Uani 1 1 d . . . C14B C 0.3943(5) 0.2021(4) 0.4373(3) 0.050 Uani 1 1 d . . . H14B H 0.3552 0.2316 0.4174 0.060 Uiso 1 1 calc R . . C15B C 0.4778(6) 0.2205(5) 0.4494(3) 0.071 Uani 1 1 d . . . H15B H 0.4939 0.2628 0.4382 0.086 Uiso 1 1 calc R . . C16B C 0.5373(7) 0.1769(6) 0.4777(4) 0.082 Uani 1 1 d . . . H16B H 0.5939 0.1893 0.4855 0.099 Uiso 1 1 calc R . . C17B C 0.5124(7) 0.1148(5) 0.4945(4) 0.085 Uani 1 1 d . . . H17B H 0.5520 0.0850 0.5140 0.101 Uiso 1 1 calc R . . C18B C 0.4304(7) 0.0968(4) 0.4826(3) 0.070 Uani 1 1 d . . . H18B H 0.4150 0.0542 0.4935 0.083 Uiso 1 1 calc R . . C19B C 0.0138(5) 0.3236(4) 0.3901(3) 0.052 Uani 1 1 d . . . C20B C -0.0448(6) 0.3255(5) 0.3530(3) 0.073 Uani 1 1 d . . . H20B H -0.0547 0.2856 0.3419 0.087 Uiso 1 1 calc R . . C21B C -0.0884(7) 0.3865(7) 0.3326(4) 0.095 Uani 1 1 d . . . H21B H -0.1308 0.3875 0.3092 0.114 Uiso 1 1 calc R . . C22B C -0.0690(9) 0.4452(6) 0.3470(5) 0.114 Uani 1 1 d . . . H22B H -0.0972 0.4863 0.3329 0.137 Uiso 1 1 calc R . . C23B C -0.0112(11) 0.4441(6) 0.3804(5) 0.123 Uani 1 1 d . . . H23B H 0.0023 0.4844 0.3896 0.148 Uiso 1 1 calc R . . C24B C 0.0306(8) 0.3830(5) 0.4025(4) 0.085 Uani 1 1 d . . . H24B H 0.0711 0.3835 0.4264 0.102 Uiso 1 1 calc R . . C25B C 0.0988(5) 0.2610(4) 0.4741(2) 0.052 Uani 1 1 d . . . C26B C 0.1821(6) 0.2870(4) 0.4765(3) 0.063 Uani 1 1 d . . . H26B H 0.2194 0.2917 0.4502 0.075 Uiso 1 1 calc R . . C27B C 0.2113(7) 0.3061(5) 0.5167(4) 0.082 Uani 1 1 d . . . H27B H 0.2674 0.3238 0.5173 0.098 Uiso 1 1 calc R . . C28B C 0.1586(10) 0.2993(7) 0.5554(4) 0.117 Uani 1 1 d . . . H28B H 0.1780 0.3124 0.5826 0.140 Uiso 1 1 calc R . . C29B C 0.0759(9) 0.2727(8) 0.5540(4) 0.117 Uani 1 1 d . . . H29B H 0.0406 0.2665 0.5808 0.140 Uiso 1 1 calc R . . C30B C 0.0443(7) 0.2552(6) 0.5135(3) 0.081 Uani 1 1 d . . . H30B H -0.0132 0.2396 0.5129 0.097 Uiso 1 1 calc R . . C31B C -0.0347(5) 0.1960(5) 0.4230(3) 0.058 Uani 1 1 d . . . C32B C -0.1142(6) 0.2211(6) 0.4459(4) 0.084 Uani 1 1 d . . . H32B H -0.1153 0.2601 0.4602 0.101 Uiso 1 1 calc R . . C33B C -0.1916(8) 0.1872(8) 0.4471(5) 0.128 Uani 1 1 d . . . H33B H -0.2443 0.2027 0.4634 0.153 Uiso 1 1 calc R . . C34B C -0.1921(9) 0.1310(8) 0.4246(5) 0.129 Uani 1 1 d . . . H34B H -0.2452 0.1094 0.4252 0.155 Uiso 1 1 calc R . . C35B C -0.1161(8) 0.1074(7) 0.4019(4) 0.103 Uani 1 1 d . . . H35B H -0.1165 0.0694 0.3867 0.124 Uiso 1 1 calc R . . C36B C -0.0365(7) 0.1394(5) 0.4009(3) 0.071 Uani 1 1 d . . . H36B H 0.0160 0.1224 0.3851 0.086 Uiso 1 1 calc R . . C37B C 0.2645(5) 0.4213(3) 0.3078(3) 0.044 Uani 1 1 d . . . C38B C 0.2645(6) 0.4909(4) 0.2965(3) 0.060 Uani 1 1 d . . . H38B H 0.2688 0.5090 0.2659 0.073 Uiso 1 1 calc R . . C39B C 0.2583(7) 0.5327(4) 0.3308(4) 0.074 Uani 1 1 d . . . H39B H 0.2580 0.5790 0.3230 0.089 Uiso 1 1 calc R . . C40B C 0.2525(8) 0.5070(5) 0.3759(4) 0.083 Uani 1 1 d . . . H40B H 0.2488 0.5353 0.3989 0.099 Uiso 1 1 calc R . . C41B C 0.2522(8) 0.4378(5) 0.3870(3) 0.084 Uani 1 1 d . . . H41B H 0.2491 0.4195 0.4176 0.101 Uiso 1 1 calc R . . C42B C 0.2565(6) 0.3960(4) 0.3523(3) 0.061 Uani 1 1 d . . . H42B H 0.2538 0.3500 0.3598 0.073 Uiso 1 1 calc R . . C43B C 0.3582(6) 0.4060(3) 0.2217(3) 0.053 Uani 1 1 d . . . C44B C 0.3424(7) 0.4150(5) 0.1749(3) 0.072 Uani 1 1 d . . . H44B H 0.2903 0.4003 0.1636 0.086 Uiso 1 1 calc R . . C45B C 0.4040(9) 0.4457(5) 0.1449(4) 0.095 Uani 1 1 d . . . H45B H 0.3933 0.4510 0.1135 0.114 Uiso 1 1 calc R . . C46B C 0.4803(9) 0.4683(5) 0.1610(4) 0.098 Uani 1 1 d . . . H46B H 0.5205 0.4898 0.1407 0.117 Uiso 1 1 calc R . . C47B C 0.4972(7) 0.4591(5) 0.2068(4) 0.088 Uani 1 1 d . . . H47B H 0.5498 0.4737 0.2177 0.106 Uiso 1 1 calc R . . C48B C 0.4365(6) 0.4281(4) 0.2376(3) 0.064 Uani 1 1 d . . . H48B H 0.4487 0.4222 0.2689 0.077 Uiso 1 1 calc R . . C49B C 0.1700(5) 0.3751(3) 0.2317(2) 0.040 Uani 1 1 d . . . C50B C 0.1570(6) 0.3299(4) 0.2004(3) 0.053 Uani 1 1 d . . . H50B H 0.2038 0.2953 0.1960 0.063 Uiso 1 1 calc R . . C51B C 0.0765(6) 0.3359(5) 0.1762(3) 0.067 Uani 1 1 d . . . H51B H 0.0697 0.3059 0.1550 0.080 Uiso 1 1 calc R . . C52B C 0.0051(7) 0.3861(5) 0.1831(3) 0.072 Uani 1 1 d . . . H52B H -0.0498 0.3900 0.1668 0.086 Uiso 1 1 calc R . . C53B C 0.0163(7) 0.4297(5) 0.2138(4) 0.081 Uani 1 1 d . . . H53B H -0.0313 0.4638 0.2183 0.098 Uiso 1 1 calc R . . C54B C 0.0965(6) 0.4246(4) 0.2386(3) 0.064 Uani 1 1 d . . . H54B H 0.1016 0.4543 0.2601 0.076 Uiso 1 1 calc R . . C55B C 0.4784(6) 0.2527(4) 0.2139(3) 0.062 Uani 1 1 d . . . C56B C 0.4148(7) 0.2289(5) 0.1885(3) 0.068 Uani 1 1 d . . . H56B H 0.3691 0.2055 0.2034 0.082 Uiso 1 1 calc R . . C57B C 0.4174(10) 0.2394(6) 0.1405(4) 0.102 Uani 1 1 d . . . H57B H 0.3730 0.2250 0.1230 0.123 Uiso 1 1 calc R . . C58B C 0.4903(12) 0.2726(7) 0.1200(5) 0.130 Uani 1 1 d . . . H58A H 0.4947 0.2795 0.0881 0.156 Uiso 1 1 calc R . . C59B C 0.5562(10) 0.2957(6) 0.1460(5) 0.119 Uani 1 1 d . . . H59B H 0.6040 0.3178 0.1319 0.142 Uiso 1 1 calc R . . C60B C 0.5481(8) 0.2849(5) 0.1919(4) 0.095 Uani 1 1 d . . . H60B H 0.5916 0.2998 0.2097 0.114 Uiso 1 1 calc R . . C61B C 0.5380(5) 0.2837(4) 0.3055(3) 0.062 Uani 1 1 d . . . C62B C 0.6325(7) 0.2740(7) 0.3002(5) 0.120 Uani 1 1 d . . . H62B H 0.6595 0.2441 0.2803 0.144 Uiso 1 1 calc R . . C63B C 0.6881(9) 0.3086(8) 0.3243(7) 0.162 Uani 1 1 d . . . H63B H 0.7523 0.3004 0.3214 0.194 Uiso 1 1 calc R . . C64B C 0.6504(10) 0.3537(8) 0.3517(6) 0.137 Uani 1 1 d . . . H64B H 0.6880 0.3792 0.3657 0.164 Uiso 1 1 calc R . . C65B C 0.5563(8) 0.3623(5) 0.3590(4) 0.092 Uani 1 1 d . . . H65B H 0.5302 0.3914 0.3795 0.110 Uiso 1 1 calc R . . C66B C 0.5002(6) 0.3272(4) 0.3356(3) 0.060 Uani 1 1 d . . . H66B H 0.4363 0.3331 0.3405 0.072 Uiso 1 1 calc R . . C67B C 0.5240(5) 0.1508(4) 0.2913(3) 0.053 Uani 1 1 d . . . C68B C 0.5510(6) 0.1085(4) 0.2580(4) 0.071 Uani 1 1 d . . . H68B H 0.5369 0.1219 0.2272 0.086 Uiso 1 1 calc R . . C69B C 0.6001(7) 0.0449(5) 0.2720(4) 0.088 Uani 1 1 d . . . H69B H 0.6170 0.0158 0.2500 0.105 Uiso 1 1 calc R . . C70B C 0.6238(7) 0.0242(5) 0.3165(5) 0.097 Uani 1 1 d . . . H70B H 0.6590 -0.0173 0.3245 0.117 Uiso 1 1 calc R . . C71B C 0.5951(7) 0.0655(5) 0.3494(4) 0.087 Uani 1 1 d . . . H71B H 0.6091 0.0512 0.3801 0.104 Uiso 1 1 calc R . . C72B C 0.5455(6) 0.1284(5) 0.3375(4) 0.075 Uani 1 1 d . . . H72B H 0.5264 0.1559 0.3602 0.090 Uiso 1 1 calc R . . C73B C -0.0565(6) 0.2044(5) 0.2503(4) 0.073 Uani 1 1 d . . . H73B H -0.0303 0.2441 0.2420 0.087 Uiso 1 1 calc R . . C74B C -0.1498(7) 0.2052(6) 0.2439(4) 0.095 Uani 1 1 d . . . H74B H -0.1863 0.2442 0.2317 0.114 Uiso 1 1 calc R . . C75B C -0.1870(7) 0.1464(7) 0.2559(5) 0.107 Uani 1 1 d . . . H75B H -0.2500 0.1449 0.2519 0.128 Uiso 1 1 calc R . . C76B C -0.1310(6) 0.0887(6) 0.2743(4) 0.086 Uani 1 1 d . . . H76B H -0.1561 0.0487 0.2830 0.103 Uiso 1 1 calc R . . C77B C -0.0366(5) 0.0921(5) 0.2793(3) 0.056 Uani 1 1 d . . . C78B C 0.0293(6) 0.0327(4) 0.2977(2) 0.055 Uani 1 1 d . . . C79B C 0.0034(7) -0.0324(5) 0.3079(3) 0.073 Uani 1 1 d . . . H79B H -0.0577 -0.0397 0.3039 0.088 Uiso 1 1 calc R . . C80B C 0.0676(9) -0.0851(6) 0.3235(3) 0.090 Uani 1 1 d . . . H80B H 0.0507 -0.1284 0.3298 0.108 Uiso 1 1 calc R . . C81B C 0.1570(8) -0.0738(5) 0.3299(3) 0.087 Uani 1 1 d . . . H81B H 0.2015 -0.1088 0.3412 0.104 Uiso 1 1 calc R . . C82B C 0.1793(7) -0.0088(5) 0.3192(3) 0.074 Uani 1 1 d . . . H82B H 0.2400 -0.0009 0.3233 0.088 Uiso 1 1 calc R . . P5A P -0.1675(3) 0.29664(19) 0.08760(14) 0.103 Uani 1 1 d . . . F1A F -0.2565(7) 0.3486(5) 0.0786(4) 0.171 Uiso 1 1 d . . . F2A F -0.1140(9) 0.3614(7) 0.0887(4) 0.217 Uiso 1 1 d . . . F3A F -0.2270(11) 0.2428(8) 0.1011(5) 0.251 Uiso 1 1 d . . . F4A F -0.1399(10) 0.3064(7) 0.0360(5) 0.241 Uiso 1 1 d . . . F5A F -0.0777(12) 0.2564(8) 0.1039(6) 0.270 Uiso 1 1 d . . . F6A F -0.1925(12) 0.3094(9) 0.1385(6) 0.281 Uiso 1 1 d . . . P5B P -0.7899(2) -0.28115(14) 0.39737(14) 0.088 Uani 1 1 d . . . F1B F -0.7056(7) -0.3367(5) 0.4013(3) 0.159 Uiso 1 1 d . . . F2B F -0.7919(10) -0.3023(7) 0.3459(5) 0.225 Uiso 1 1 d . . . F3B F -0.7315(6) -0.2251(4) 0.3733(3) 0.128 Uiso 1 1 d . . . F4B F -0.8544(7) -0.3346(5) 0.4083(3) 0.155 Uiso 1 1 d . . . F5B F -0.8734(9) -0.2275(7) 0.3906(5) 0.220 Uiso 1 1 d . . . F6B F -0.7674(14) -0.2658(10) 0.4405(7) 0.326 Uiso 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 Pt1A 0.027 0.030 0.033 -0.003 0.001 -0.003 Pt2A 0.033 0.033 0.034 -0.003 0.003 -0.002 Cd1A 0.036 0.045 0.052 -0.011 0.000 -0.010 Cl1A 0.055 0.073 0.058 -0.025 0.007 -0.025 S1A 0.030 0.036 0.039 -0.002 0.003 0.001 S2A 0.030 0.033 0.037 -0.001 0.002 0.000 P1A 0.035 0.032 0.043 -0.005 -0.002 -0.002 P2A 0.027 0.036 0.042 -0.003 0.002 -0.004 P3A 0.045 0.038 0.034 -0.003 -0.001 -0.001 P4A 0.046 0.046 0.043 -0.007 0.010 -0.001 N1A 0.040 0.059 0.082 -0.009 0.004 -0.013 N2A 0.057 0.054 0.054 -0.006 -0.007 -0.019 C1A 0.040 0.034 0.064 -0.015 -0.003 -0.002 C2A 0.069 0.056 0.062 -0.021 0.007 -0.015 C3A 0.103 0.102 0.079 -0.048 0.015 -0.026 C4A 0.088 0.072 0.127 -0.059 0.011 -0.019 C5A 0.061 0.046 0.131 -0.034 -0.005 -0.005 C6A 0.051 0.043 0.100 -0.017 -0.004 0.000 C7A 0.043 0.037 0.042 -0.002 -0.007 -0.004 C8A 0.045 0.055 0.107 -0.026 -0.016 0.007 C9A 0.047 0.072 0.170 -0.026 -0.023 0.013 C10A 0.066 0.089 0.099 -0.005 -0.041 -0.003 C11A 0.068 0.090 0.059 -0.021 -0.011 -0.019 C12A 0.052 0.067 0.056 -0.018 -0.005 -0.010 C13A 0.050 0.029 0.053 0.000 0.006 -0.002 C14A 0.054 0.043 0.083 0.010 0.002 -0.011 C15A 0.072 0.057 0.112 0.008 0.024 -0.019 C16A 0.118 0.071 0.076 0.011 0.035 -0.014 C17A 0.104 0.088 0.057 0.008 0.010 -0.024 C18A 0.073 0.063 0.053 0.010 -0.001 -0.008 C19A 0.036 0.037 0.057 0.002 -0.010 -0.008 C20A 0.057 0.042 0.067 -0.006 -0.010 -0.013 C21A 0.075 0.057 0.078 -0.013 -0.020 -0.017 C22A 0.084 0.063 0.113 0.000 -0.032 -0.034 C23A 0.040 0.073 0.126 0.021 -0.011 -0.020 C24A 0.037 0.055 0.071 0.000 -0.004 -0.008 C25A 0.037 0.052 0.039 -0.008 0.004 -0.001 C26A 0.045 0.056 0.058 0.005 0.007 -0.001 C27A 0.071 0.080 0.052 0.013 0.016 0.011 C28A 0.074 0.095 0.050 -0.011 0.001 0.005 C29A 0.068 0.092 0.065 -0.030 -0.011 -0.014 C30A 0.050 0.070 0.050 -0.014 0.008 -0.017 C31A 0.029 0.037 0.056 -0.001 0.006 -0.001 C32A 0.070 0.054 0.065 -0.013 0.005 0.008 C33A 0.079 0.052 0.117 -0.027 0.015 0.014 C34A 0.061 0.046 0.117 0.008 0.013 0.011 C35A 0.053 0.070 0.079 0.013 0.003 0.011 C36A 0.043 0.052 0.060 0.000 0.005 0.005 C37A 0.049 0.038 0.037 -0.003 -0.006 0.000 C38A 0.052 0.052 0.049 -0.009 -0.003 0.009 C39A 0.062 0.059 0.061 -0.019 -0.004 0.013 C40A 0.096 0.050 0.090 -0.026 -0.019 0.007 C41A 0.104 0.051 0.079 -0.004 0.008 -0.019 C42A 0.083 0.043 0.061 -0.003 0.012 -0.007 C43A 0.065 0.040 0.034 -0.007 -0.003 0.003 C44A 0.073 0.073 0.055 -0.021 -0.009 0.003 C45A 0.128 0.096 0.042 -0.022 -0.018 0.021 C46A 0.132 0.110 0.035 -0.019 0.014 0.021 C47A 0.111 0.075 0.055 -0.002 0.034 -0.007 C48A 0.071 0.060 0.045 -0.005 0.010 -0.002 C49A 0.047 0.050 0.050 -0.006 -0.005 -0.007 C50A 0.056 0.060 0.069 0.005 -0.016 0.000 C51A 0.058 0.088 0.105 -0.005 -0.027 -0.006 C52A 0.061 0.130 0.102 -0.002 -0.028 -0.031 C53A 0.085 0.080 0.089 0.001 -0.029 -0.039 C54A 0.051 0.057 0.072 0.002 -0.011 -0.009 C55A 0.088 0.053 0.054 -0.014 0.001 -0.010 C56A 0.240 0.339 0.094 -0.127 0.085 -0.172 C57A 0.324 0.422 0.094 -0.140 0.070 -0.175 C58A 0.222 0.154 0.101 -0.051 -0.058 -0.014 C59A 0.105 0.142 0.222 -0.114 -0.051 0.011 C60A 0.069 0.129 0.161 -0.100 -0.008 -0.002 C61A 0.055 0.063 0.062 0.002 0.020 0.014 C62A 0.093 0.054 0.125 0.004 0.014 0.019 C63A 0.149 0.069 0.148 0.018 0.001 0.027 C64A 0.115 0.104 0.152 0.045 0.021 0.061 C65A 0.090 0.151 0.102 0.009 -0.013 0.050 C66A 0.062 0.100 0.094 -0.011 -0.011 0.020 C67A 0.049 0.066 0.056 -0.002 0.012 -0.013 C68A 0.073 0.080 0.053 -0.015 0.021 -0.033 C69A 0.109 0.102 0.098 -0.043 0.036 -0.056 C70A 0.116 0.135 0.144 -0.031 0.062 -0.070 C71A 0.155 0.181 0.243 -0.095 0.150 -0.095 C72A 0.105 0.132 0.180 -0.081 0.097 -0.061 C73A 0.048 0.075 0.148 -0.008 0.003 0.005 C74A 0.045 0.101 0.243 0.018 -0.010 0.003 C75A 0.038 0.150 0.227 0.009 0.007 -0.009 C76A 0.039 0.120 0.136 0.001 0.008 -0.028 C77A 0.043 0.072 0.056 -0.013 0.009 -0.015 C78A 0.060 0.068 0.041 -0.012 0.004 -0.030 C79A 0.088 0.085 0.065 -0.008 0.009 -0.043 C80A 0.134 0.072 0.082 0.009 -0.007 -0.050 C81A 0.131 0.061 0.083 0.013 -0.029 -0.023 C82A 0.078 0.063 0.076 0.001 -0.024 -0.019 Pt1B 0.034 0.032 0.034 -0.004 0.001 -0.006 Pt2B 0.028 0.026 0.041 -0.006 0.003 -0.004 Cd1B 0.043 0.046 0.047 -0.014 0.000 -0.014 Cl1B 0.071 0.068 0.048 -0.021 0.004 -0.007 S1B 0.035 0.028 0.042 -0.005 0.000 -0.002 S2B 0.030 0.032 0.039 -0.002 0.002 -0.001 P1B 0.051 0.036 0.035 -0.001 -0.005 -0.008 P2B 0.039 0.050 0.040 -0.009 0.006 -0.008 P3B 0.037 0.030 0.048 -0.005 0.006 -0.004 P4B 0.031 0.037 0.072 -0.014 0.008 -0.005 N1B 0.046 0.066 0.067 -0.017 0.007 -0.016 N2B 0.061 0.057 0.055 -0.006 -0.012 -0.025 C1B 0.069 0.033 0.045 0.000 -0.017 -0.006 C2B 0.068 0.046 0.045 -0.003 -0.009 0.004 C3B 0.088 0.048 0.068 -0.015 -0.016 0.010 C4B 0.094 0.048 0.087 -0.024 -0.043 0.016 C5B 0.106 0.040 0.086 -0.001 -0.039 -0.018 C6B 0.079 0.038 0.068 -0.004 -0.018 -0.009 C7B 0.081 0.047 0.038 0.000 0.006 -0.018 C8B 0.135 0.097 0.039 -0.012 0.002 -0.034 C9B 0.223 0.151 0.041 -0.003 0.023 -0.051 C10B 0.219 0.154 0.084 -0.015 0.081 -0.059 C11B 0.135 0.105 0.097 -0.008 0.057 -0.049 C12B 0.088 0.069 0.066 0.005 0.022 -0.021 C13B 0.052 0.047 0.046 -0.009 -0.012 -0.002 C14B 0.053 0.047 0.052 -0.008 -0.009 -0.006 C15B 0.066 0.080 0.075 -0.009 -0.007 -0.035 C16B 0.054 0.114 0.083 -0.026 -0.017 -0.010 C17B 0.083 0.085 0.086 -0.016 -0.046 0.006 C18B 0.079 0.055 0.075 -0.001 -0.037 -0.009 C19B 0.040 0.061 0.052 -0.008 0.012 0.007 C20B 0.054 0.086 0.073 0.003 0.004 0.000 C21B 0.064 0.124 0.084 0.029 -0.010 -0.001 C22B 0.104 0.081 0.137 0.031 -0.001 0.020 C23B 0.155 0.070 0.137 0.002 -0.042 0.012 C24B 0.103 0.056 0.093 -0.012 -0.011 0.008 C25B 0.044 0.068 0.044 -0.015 0.010 -0.002 C26B 0.063 0.072 0.055 -0.017 0.004 -0.010 C27B 0.066 0.104 0.085 -0.037 -0.008 -0.019 C28B 0.126 0.169 0.066 -0.063 -0.016 -0.013 C29B 0.109 0.202 0.057 -0.060 0.018 -0.048 C30B 0.065 0.130 0.051 -0.020 0.012 -0.014 C31B 0.044 0.083 0.048 -0.003 0.005 -0.015 C32B 0.056 0.116 0.087 -0.026 0.021 -0.025 C33B 0.066 0.201 0.129 -0.043 0.036 -0.052 C34B 0.093 0.192 0.123 -0.027 0.012 -0.093 C35B 0.100 0.145 0.082 -0.029 0.013 -0.071 C36B 0.070 0.093 0.060 -0.016 0.013 -0.041 C37B 0.044 0.028 0.064 -0.016 0.002 -0.006 C38B 0.078 0.034 0.070 -0.009 0.001 -0.005 C39B 0.080 0.031 0.115 -0.021 0.002 -0.008 C40B 0.112 0.059 0.086 -0.036 0.016 -0.025 C41B 0.130 0.064 0.067 -0.026 0.024 -0.032 C42B 0.082 0.045 0.058 -0.010 0.013 -0.013 C43B 0.060 0.028 0.069 -0.003 0.022 -0.008 C44B 0.085 0.071 0.062 -0.005 0.017 -0.024 C45B 0.125 0.073 0.085 0.003 0.043 -0.025 C46B 0.112 0.067 0.114 -0.002 0.054 -0.031 C47B 0.068 0.053 0.145 -0.018 0.031 -0.020 C48B 0.059 0.040 0.093 -0.004 0.011 -0.013 C49B 0.041 0.030 0.046 0.002 0.004 -0.002 C50B 0.055 0.050 0.053 -0.011 -0.001 0.002 C51B 0.074 0.069 0.059 -0.012 -0.008 -0.013 C52B 0.064 0.075 0.075 -0.010 -0.024 0.002 C53B 0.059 0.070 0.111 -0.018 -0.016 0.020 C54B 0.056 0.045 0.090 -0.020 -0.007 0.006 C55B 0.058 0.045 0.080 -0.011 0.030 0.001 C56B 0.071 0.070 0.060 -0.012 0.016 0.004 C57B 0.130 0.096 0.072 -0.017 0.001 0.028 C58B 0.177 0.096 0.092 0.011 0.063 0.049 C59B 0.135 0.080 0.126 0.010 0.084 0.005 C60B 0.088 0.059 0.134 -0.012 0.063 -0.007 C61B 0.045 0.054 0.094 -0.031 0.004 -0.011 C62B 0.045 0.129 0.210 -0.096 0.009 -0.028 C63B 0.064 0.170 0.277 -0.109 -0.016 -0.032 C64B 0.102 0.150 0.186 -0.082 -0.028 -0.053 C65B 0.097 0.077 0.112 -0.035 0.001 -0.028 C66B 0.059 0.047 0.077 -0.003 -0.008 -0.016 C67B 0.030 0.046 0.086 -0.022 0.005 -0.001 C68B 0.067 0.054 0.097 -0.030 0.010 -0.001 C69B 0.079 0.050 0.138 -0.039 0.021 0.001 C70B 0.068 0.060 0.158 -0.006 0.000 0.009 C71B 0.064 0.081 0.108 0.000 -0.015 0.015 C72B 0.054 0.071 0.095 -0.009 -0.004 0.019 C73B 0.055 0.068 0.096 -0.017 0.007 -0.006 C74B 0.059 0.096 0.129 -0.025 -0.008 0.004 C75B 0.046 0.117 0.165 -0.046 -0.007 -0.008 C76B 0.052 0.114 0.106 -0.043 0.008 -0.037 C77B 0.047 0.078 0.052 -0.028 0.012 -0.022 C78B 0.065 0.074 0.036 -0.014 0.002 -0.034 C79B 0.081 0.086 0.063 -0.011 0.001 -0.050 C80B 0.126 0.080 0.070 0.008 -0.014 -0.052 C81B 0.120 0.066 0.076 0.017 -0.039 -0.034 C82B 0.081 0.072 0.071 0.002 -0.023 -0.029 P5A 0.100 0.091 0.115 0.001 -0.002 -0.008 P5B 0.070 0.058 0.141 -0.026 0.014 -0.014 _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 Pt1A P2A 2.2819(16) . ? Pt1A P1A 2.2924(17) . ? Pt1A S2A 2.3533(16) . ? Pt1A S1A 2.3586(15) . ? Pt1A Cd1A 3.3141(5) . ? Pt2A P4A 2.2952(18) . ? Pt2A P3A 2.3077(17) . ? Pt2A S1A 2.3527(16) . ? Pt2A S2A 2.3729(16) . ? Pt2A Cd1A 3.2263(6) . ? Cd1A N2A 2.374(6) . ? Cd1A N1A 2.374(6) . ? Cd1A Cl1A 2.468(2) . ? Cd1A S2A 2.6245(16) . ? Cd1A S1A 2.6266(17) . ? P1A C7A 1.822(7) . ? P1A C1A 1.828(7) . ? P1A C13A 1.847(7) . ? P2A C25A 1.825(7) . ? P2A C31A 1.837(7) . ? P2A C19A 1.839(7) . ? P3A C49A 1.839(8) . ? P3A C37A 1.839(7) . ? P3A C43A 1.842(7) . ? P4A C55A 1.817(9) . ? P4A C67A 1.823(8) . ? P4A C61A 1.851(8) . ? N1A C77A 1.327(10) . ? N1A C73A 1.331(12) . ? N2A C82A 1.332(11) . ? N2A C78A 1.343(10) . ? C1A C2A 1.368(11) . ? C1A C6A 1.391(11) . ? C2A C3A 1.393(12) . ? C3A C4A 1.348(15) . ? C4A C5A 1.343(15) . ? C5A C6A 1.378(12) . ? C7A C8A 1.377(10) . ? C7A C12A 1.397(10) . ? C8A C9A 1.405(12) . ? C9A C10A 1.335(14) . ? C10A C11A 1.355(13) . ? C11A C12A 1.387(11) . ? C13A C18A 1.382(11) . ? C13A C14A 1.388(11) . ? C14A C15A 1.408(12) . ? C15A C16A 1.370(15) . ? C16A C17A 1.348(15) . ? C17A C18A 1.375(12) . ? C19A C20A 1.378(11) . ? C19A C24A 1.390(10) . ? C20A C21A 1.390(10) . ? C21A C22A 1.336(14) . ? C22A C23A 1.436(15) . ? C23A C24A 1.382(12) . ? C25A C26A 1.380(10) . ? C25A C30A 1.386(10) . ? C26A C27A 1.422(12) . ? C27A C28A 1.364(13) . ? C28A C29A 1.353(13) . ? C29A C30A 1.384(11) . ? C31A C36A 1.386(10) . ? C31A C32A 1.389(10) . ? C32A C33A 1.380(12) . ? C33A C34A 1.395(14) . ? C34A C35A 1.357(14) . ? C35A C36A 1.393(11) . ? C37A C42A 1.369(10) . ? C37A C38A 1.393(10) . ? C38A C39A 1.381(11) . ? C39A C40A 1.374(13) . ? C40A C41A 1.351(14) . ? C41A C42A 1.386(12) . ? C43A C44A 1.385(11) . ? C43A C48A 1.393(11) . ? C44A C45A 1.406(12) . ? C45A C46A 1.360(16) . ? C46A C47A 1.377(15) . ? C47A C48A 1.384(11) . ? C49A C50A 1.376(10) . ? C49A C54A 1.394(11) . ? C50A C51A 1.402(12) . ? C51A C52A 1.379(15) . ? C52A C53A 1.369(14) . ? C53A C54A 1.384(12) . ? C55A C60A 1.339(14) . ? C55A C56A 1.340(15) . ? C56A C57A 1.42(2) . ? C57A C58A 1.27(3) . ? C58A C59A 1.22(2) . ? C59A C60A 1.412(16) . ? C61A C66A 1.367(13) . ? C61A C62A 1.388(14) . ? C62A C63A 1.380(15) . ? C63A C64A 1.35(2) . ? C64A C65A 1.34(2) . ? C65A C66A 1.368(14) . ? C67A C72A 1.353(12) . ? C67A C68A 1.370(12) . ? C68A C69A 1.382(12) . ? C69A C70A 1.334(15) . ? C70A C71A 1.360(18) . ? C71A C72A 1.379(16) . ? C73A C74A 1.382(14) . ? C74A C75A 1.329(17) . ? C75A C76A 1.393(17) . ? C76A C77A 1.376(11) . ? C77A C78A 1.467(12) . ? C78A C79A 1.410(12) . ? C79A C80A 1.377(15) . ? C80A C81A 1.369(15) . ? C81A C82A 1.380(13) . ? Pt1B P2B 2.2945(18) . ? Pt1B P1B 2.3045(18) . ? Pt1B S2B 2.3485(16) . ? Pt1B S1B 2.3734(16) . ? Pt1B Cd1B 3.2657(6) . ? Pt2B P4B 2.2724(18) . ? Pt2B P3B 2.2982(17) . ? Pt2B S1B 2.3533(16) . ? Pt2B S2B 2.3641(15) . ? Pt2B Cd1B 3.2744(5) . ? Cd1B N2B 2.342(6) . ? Cd1B N1B 2.390(6) . ? Cd1B Cl1B 2.444(2) . ? Cd1B S2B 2.5862(17) . ? Cd1B S1B 2.6561(17) . ? P1B C7B 1.821(8) . ? P1B C13B 1.830(8) . ? P1B C1B 1.845(7) . ? P2B C25B 1.826(8) . ? P2B C31B 1.828(8) . ? P2B C19B 1.847(8) . ? P3B C49B 1.820(7) . ? P3B C37B 1.839(7) . ? P3B C43B 1.846(7) . ? P4B C61B 1.825(8) . ? P4B C67B 1.827(8) . ? P4B C55B 1.846(9) . ? N1B C73B 1.334(11) . ? N1B C77B 1.334(10) . ? N2B C82B 1.340(11) . ? N2B C78B 1.342(10) . ? C1B C6B 1.391(11) . ? C1B C2B 1.403(11) . ? C2B C3B 1.376(11) . ? C3B C4B 1.367(13) . ? C4B C5B 1.388(14) . ? C5B C6B 1.403(12) . ? C7B C12B 1.382(12) . ? C7B C8B 1.396(12) . ? C8B C9B 1.419(15) . ? C9B C10B 1.34(2) . ? C10B C11B 1.336(19) . ? C11B C12B 1.406(13) . ? C13B C14B 1.370(10) . ? C13B C18B 1.390(11) . ? C14B C15B 1.377(11) . ? C15B C16B 1.372(13) . ? C16B C17B 1.376(14) . ? C17B C18B 1.354(12) . ? C19B C24B 1.341(12) . ? C19B C20B 1.395(12) . ? C20B C21B 1.385(14) . ? C21B C22B 1.363(17) . ? C22B C23B 1.303(17) . ? C23B C24B 1.393(14) . ? C25B C30B 1.384(11) . ? C25B C26B 1.385(11) . ? C26B C27B 1.378(12) . ? C27B C28B 1.352(15) . ? C28B C29B 1.379(16) . ? C29B C30B 1.381(13) . ? C31B C36B 1.381(12) . ? C31B C32B 1.390(12) . ? C32B C33B 1.384(14) . ? C33B C34B 1.377(18) . ? C34B C35B 1.338(17) . ? C35B C36B 1.388(12) . ? C37B C42B 1.348(11) . ? C37B C38B 1.399(10) . ? C38B C39B 1.379(12) . ? C39B C40B 1.365(14) . ? C40B C41B 1.391(13) . ? C41B C42B 1.392(11) . ? C43B C48B 1.382(11) . ? C43B C44B 1.383(12) . ? C44B C45B 1.386(12) . ? C45B C46B 1.365(16) . ? C46B C47B 1.358(16) . ? C47B C48B 1.392(12) . ? C49B C54B 1.394(10) . ? C49B C50B 1.397(10) . ? C50B C51B 1.371(11) . ? C51B C52B 1.383(12) . ? C52B C53B 1.356(13) . ? C53B C54B 1.376(12) . ? C55B C56B 1.366(12) . ? C55B C60B 1.373(12) . ? C56B C57B 1.396(13) . ? C57B C58B 1.405(19) . ? C58B C59B 1.40(2) . ? C59B C60B 1.342(17) . ? C61B C62B 1.371(12) . ? C61B C66B 1.371(11) . ? C62B C63B 1.387(16) . ? C63B C64B 1.339(19) . ? C64B C65B 1.370(16) . ? C65B C66B 1.385(12) . ? C67B C68B 1.387(11) . ? C67B C72B 1.407(13) . ? C68B C69B 1.407(13) . ? C69B C70B 1.361(16) . ? C70B C71B 1.369(15) . ? C71B C72B 1.388(13) . ? C73B C74B 1.372(13) . ? C74B C75B 1.365(16) . ? C75B C76B 1.391(16) . ? C76B C77B 1.395(11) . ? C77B C78B 1.491(12) . ? C78B C79B 1.403(11) . ? C79B C80B 1.366(14) . ? C80B C81B 1.367(14) . ? C81B C82B 1.384(12) . ? P5A F3A 1.478(15) . ? P5A F5A 1.504(17) . ? P5A F4A 1.550(14) . ? P5A F1A 1.565(11) . ? P5A F6A 1.570(17) . ? P5A F2A 1.602(13) . ? P5B F6B 1.39(2) . ? P5B F4B 1.512(10) . ? P5B F5B 1.520(13) . ? P5B F1B 1.549(10) . ? P5B F3B 1.583(8) . ? P5B F2B 1.617(13) . ? 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 P2A Pt1A P1A 98.36(6) . . ? P2A Pt1A S2A 93.60(6) . . ? P1A Pt1A S2A 168.02(6) . . ? P2A Pt1A S1A 175.22(6) . . ? P1A Pt1A S1A 86.12(6) . . ? S2A Pt1A S1A 81.91(5) . . ? P2A Pt1A Cd1A 123.82(4) . . ? P1A Pt1A Cd1A 119.44(4) . . ? S2A Pt1A Cd1A 51.86(4) . . ? S1A Pt1A Cd1A 51.89(4) . . ? P4A Pt2A P3A 102.83(7) . . ? P4A Pt2A S1A 89.45(6) . . ? P3A Pt2A S1A 167.00(6) . . ? P4A Pt2A S2A 170.30(6) . . ? P3A Pt2A S2A 86.38(6) . . ? S1A Pt2A S2A 81.62(5) . . ? P4A Pt2A Cd1A 117.96(5) . . ? P3A Pt2A Cd1A 121.81(5) . . ? S1A Pt2A Cd1A 53.43(4) . . ? S2A Pt2A Cd1A 53.29(4) . . ? N2A Cd1A N1A 68.5(2) . . ? N2A Cd1A Cl1A 104.28(16) . . ? N1A Cd1A Cl1A 94.91(18) . . ? N2A Cd1A S2A 107.09(16) . . ? N1A Cd1A S2A 155.53(18) . . ? Cl1A Cd1A S2A 109.35(6) . . ? N2A Cd1A S1A 131.69(16) . . ? N1A Cd1A S1A 92.72(17) . . ? Cl1A Cd1A S1A 121.93(6) . . ? S2A Cd1A S1A 72.05(5) . . ? N2A Cd1A Pt2A 97.17(15) . . ? N1A Cd1A Pt2A 109.25(18) . . ? Cl1A Cd1A Pt2A 152.34(5) . . ? S2A Cd1A Pt2A 46.46(4) . . ? S1A Cd1A Pt2A 46.00(4) . . ? N2A Cd1A Pt1A 151.23(15) . . ? N1A Cd1A Pt1A 132.89(17) . . ? Cl1A Cd1A Pt1A 93.72(5) . . ? S2A Cd1A Pt1A 44.85(4) . . ? S1A Cd1A Pt1A 44.96(3) . . ? Pt2A Cd1A Pt1A 60.065(10) . . ? Pt2A S1A Pt1A 88.05(5) . . ? Pt2A S1A Cd1A 80.57(5) . . ? Pt1A S1A Cd1A 83.15(5) . . ? Pt1A S2A Pt2A 87.70(5) . . ? Pt1A S2A Cd1A 83.29(5) . . ? Pt2A S2A Cd1A 80.25(5) . . ? C7A P1A C1A 105.8(3) . . ? C7A P1A C13A 103.3(3) . . ? C1A P1A C13A 101.8(3) . . ? C7A P1A Pt1A 107.9(2) . . ? C1A P1A Pt1A 114.3(3) . . ? C13A P1A Pt1A 122.2(2) . . ? C25A P2A C31A 104.2(3) . . ? C25A P2A C19A 112.0(3) . . ? C31A P2A C19A 101.4(3) . . ? C25A P2A Pt1A 109.3(2) . . ? C31A P2A Pt1A 116.1(2) . . ? C19A P2A Pt1A 113.3(2) . . ? C49A P3A C37A 103.0(3) . . ? C49A P3A C43A 103.0(3) . . ? C37A P3A C43A 102.8(3) . . ? C49A P3A Pt2A 111.2(2) . . ? C37A P3A Pt2A 114.4(2) . . ? C43A P3A Pt2A 120.5(2) . . ? C55A P4A C67A 109.5(4) . . ? C55A P4A C61A 103.5(4) . . ? C67A P4A C61A 99.8(4) . . ? C55A P4A Pt2A 116.2(3) . . ? C67A P4A Pt2A 111.2(3) . . ? C61A P4A Pt2A 115.3(3) . . ? C77A N1A C73A 120.1(8) . . ? C77A N1A Cd1A 119.2(6) . . ? C73A N1A Cd1A 120.5(6) . . ? C82A N2A C78A 118.7(7) . . ? C82A N2A Cd1A 122.9(6) . . ? C78A N2A Cd1A 118.1(5) . . ? C2A C1A C6A 118.7(7) . . ? C2A C1A P1A 120.7(6) . . ? C6A C1A P1A 120.6(6) . . ? C1A C2A C3A 118.5(9) . . ? C4A C3A C2A 122.9(11) . . ? C5A C4A C3A 118.3(9) . . ? C4A C5A C6A 121.3(10) . . ? C5A C6A C1A 120.3(10) . . ? C8A C7A C12A 118.3(7) . . ? C8A C7A P1A 122.8(6) . . ? C12A C7A P1A 118.8(6) . . ? C7A C8A C9A 119.0(8) . . ? C10A C9A C8A 121.7(10) . . ? C9A C10A C11A 120.2(9) . . ? C10A C11A C12A 120.0(9) . . ? C11A C12A C7A 120.6(8) . . ? C18A C13A C14A 119.1(7) . . ? C18A C13A P1A 122.8(6) . . ? C14A C13A P1A 118.1(6) . . ? C13A C14A C15A 119.3(9) . . ? C16A C15A C14A 119.4(10) . . ? C17A C16A C15A 121.2(9) . . ? C16A C17A C18A 120.2(10) . . ? C17A C18A C13A 120.7(9) . . ? C20A C19A C24A 118.8(7) . . ? C20A C19A P2A 117.3(6) . . ? C24A C19A P2A 123.9(6) . . ? C19A C20A C21A 121.5(8) . . ? C22A C21A C20A 120.2(9) . . ? C21A C22A C23A 120.0(9) . . ? C24A C23A C22A 119.0(8) . . ? C23A C24A C19A 120.4(8) . . ? C26A C25A C30A 119.1(7) . . ? C26A C25A P2A 125.8(6) . . ? C30A C25A P2A 115.1(5) . . ? C25A C26A C27A 119.0(8) . . ? C28A C27A C26A 120.4(8) . . ? C29A C28A C27A 120.1(9) . . ? C28A C29A C30A 120.7(9) . . ? C29A C30A C25A 120.6(8) . . ? C36A C31A C32A 119.2(7) . . ? C36A C31A P2A 118.9(6) . . ? C32A C31A P2A 121.9(6) . . ? C33A C32A C31A 119.4(9) . . ? C32A C33A C34A 121.0(9) . . ? C35A C34A C33A 119.6(8) . . ? C34A C35A C36A 119.9(9) . . ? C31A C36A C35A 120.9(8) . . ? C42A C37A C38A 117.6(7) . . ? C42A C37A P3A 122.3(6) . . ? C38A C37A P3A 120.2(6) . . ? C39A C38A C37A 121.0(8) . . ? C40A C39A C38A 119.6(8) . . ? C41A C40A C39A 120.3(9) . . ? C40A C41A C42A 120.1(9) . . ? C37A C42A C41A 121.5(8) . . ? C44A C43A C48A 118.6(7) . . ? C44A C43A P3A 122.4(7) . . ? C48A C43A P3A 118.9(6) . . ? C43A C44A C45A 120.2(10) . . ? C46A C45A C44A 119.9(10) . . ? C45A C46A C47A 120.9(9) . . ? C46A C47A C48A 119.5(10) . . ? C47A C48A C43A 120.9(9) . . ? C50A C49A C54A 118.9(7) . . ? C50A C49A P3A 121.7(6) . . ? C54A C49A P3A 119.2(6) . . ? C49A C50A C51A 121.7(9) . . ? C52A C51A C50A 117.5(9) . . ? C53A C52A C51A 122.0(9) . . ? C52A C53A C54A 119.7(10) . . ? C53A C54A C49A 120.2(8) . . ? C60A C55A C56A 115.8(11) . . ? C60A C55A P4A 118.9(8) . . ? C56A C55A P4A 125.2(10) . . ? C55A C56A C57A 118.3(16) . . ? C58A C57A C56A 125.1(17) . . ? C59A C58A C57A 115.1(15) . . ? C58A C59A C60A 126.5(16) . . ? C55A C60A C59A 118.6(13) . . ? C66A C61A C62A 118.0(10) . . ? C66A C61A P4A 120.8(8) . . ? C62A C61A P4A 121.0(8) . . ? C63A C62A C61A 119.5(13) . . ? C64A C63A C62A 121.2(14) . . ? C65A C64A C63A 119.1(12) . . ? C64A C65A C66A 121.5(14) . . ? C61A C66A C65A 120.5(12) . . ? C72A C67A C68A 118.4(9) . . ? C72A C67A P4A 121.7(8) . . ? C68A C67A P4A 119.6(6) . . ? C67A C68A C69A 120.2(9) . . ? C70A C69A C68A 121.0(11) . . ? C69A C70A C71A 118.8(11) . . ? C70A C71A C72A 120.5(12) . . ? C67A C72A C71A 120.0(12) . . ? N1A C73A C74A 122.0(11) . . ? C75A C74A C73A 117.8(12) . . ? C74A C75A C76A 120.9(11) . . ? C77A C76A C75A 118.2(10) . . ? N1A C77A C76A 120.6(9) . . ? N1A C77A C78A 116.5(7) . . ? C76A C77A C78A 122.9(9) . . ? N2A C78A C79A 120.1(9) . . ? N2A C78A C77A 117.0(7) . . ? C79A C78A C77A 122.9(8) . . ? C80A C79A C78A 120.4(10) . . ? C81A C80A C79A 118.4(10) . . ? C80A C81A C82A 118.8(11) . . ? N2A C82A C81A 123.6(10) . . ? P2B Pt1B P1B 100.42(7) . . ? P2B Pt1B S2B 89.78(6) . . ? P1B Pt1B S2B 168.47(6) . . ? P2B Pt1B S1B 171.72(6) . . ? P1B Pt1B S1B 87.85(6) . . ? S2B Pt1B S1B 81.96(5) . . ? P2B Pt1B Cd1B 120.47(5) . . ? P1B Pt1B Cd1B 124.85(5) . . ? S2B Pt1B Cd1B 51.77(4) . . ? S1B Pt1B Cd1B 53.40(4) . . ? P4B Pt2B P3B 99.46(7) . . ? P4B Pt2B S1B 92.70(6) . . ? P3B Pt2B S1B 167.84(6) . . ? P4B Pt2B S2B 174.40(6) . . ? P3B Pt2B S2B 85.81(6) . . ? S1B Pt2B S2B 82.05(5) . . ? P4B Pt2B Cd1B 123.45(5) . . ? P3B Pt2B Cd1B 118.42(5) . . ? S1B Pt2B Cd1B 53.33(4) . . ? S2B Pt2B Cd1B 51.57(4) . . ? N2B Cd1B N1B 69.6(2) . . ? N2B Cd1B Cl4B 104.05(17) . . ? N1B Cd1B Cl4B 94.65(17) . . ? N2B Cd1B S2B 131.44(17) . . ? N1B Cd1B S2B 95.08(17) . . ? Cl1B Cd1B S2B 123.42(7) . . ? N2B Cd1B S1B 97.25(16) . . ? N1B Cd1B S1B 149.13(17) . . ? Cl1B Cd1B S1B 115.90(7) . . ? S2B Cd1B S1B 72.40(5) . . ? N2B Cd1B Pt1B 92.95(15) . . ? N1B Cd1B Pt1B 105.39(16) . . ? Cl1B Cd1B Pt1B 157.35(6) . . ? S2B Cd1B Pt1B 45.51(4) . . ? S1B Cd1B Pt1B 45.84(4) . . ? N2B Cd1B Pt2B 142.33(15) . . ? N1B Cd1B Pt2B 138.67(17) . . ? Cl1B Cd1B Pt2B 98.15(5) . . ? S2B Cd1B Pt2B 45.74(3) . . ? S1B Cd1B Pt2B 45.28(3) . . ? Pt1B Cd1B Pt2B 59.739(10) . . ? Pt2B S1B Pt1B 87.12(5) . . ? Pt2B S1B Cd1B 81.39(5) . . ? Pt1B S1B Cd1B 80.77(5) . . ? Pt1B S2B Pt2B 87.45(5) . . ? Pt1B S2B Cd1B 82.72(5) . . ? Pt2B S2B Cd1B 82.69(5) . . ? C7B P1B C13B 105.2(4) . . ? C7B P1B C1B 103.0(4) . . ? C13B P1B C1B 101.1(3) . . ? C7B P1B Pt1B 117.8(3) . . ? C13B P1B Pt1B 111.4(2) . . ? C1B P1B Pt1B 116.4(2) . . ? C25B P2B C31B 110.1(4) . . ? C25B P2B C19B 102.4(4) . . ? C31B P2B C19B 99.2(4) . . ? C25B P2B Pt1B 113.4(2) . . ? C31B P2B Pt1B 113.5(3) . . ? C19B P2B Pt1B 116.9(2) . . ? C49B P3B C37B 107.5(3) . . ? C49B P3B C43B 103.4(4) . . ? C37B P3B C43B 101.9(3) . . ? C49B P3B Pt2B 108.8(2) . . ? C37B P3B Pt2B 111.4(2) . . ? C43B P3B Pt2B 122.6(2) . . ? C61B P4B C67B 99.6(4) . . ? C61B P4B C55B 109.9(4) . . ? C67B P4B C55B 104.3(4) . . ? C61B P4B Pt2B 116.0(3) . . ? C67B P4B Pt2B 118.1(2) . . ? C55B P4B Pt2B 108.2(3) . . ? C73B N1B C77B 119.4(7) . . ? C73B N1B Cd1B 122.9(6) . . ? C77B N1B Cd1B 117.6(6) . . ? C82B N2B C78B 118.9(7) . . ? C82B N2B Cd1B 121.9(6) . . ? C78B N2B Cd1B 118.8(6) . . ? C6B C1B C2B 118.9(7) . . ? C6B C1B P1B 122.3(7) . . ? C2B C1B P1B 118.8(6) . . ? C3B C2B C1B 120.1(8) . . ? C4B C3B C2B 121.5(10) . . ? C3B C4B C5B 119.5(8) . . ? C4B C5B C6B 120.1(9) . . ? C1B C6B C5B 119.9(9) . . ? C12B C7B C8B 119.5(8) . . ? C12B C7B P1B 117.6(6) . . ? C8B C7B P1B 122.9(7) . . ? C7B C8B C9B 118.2(12) . . ? C10B C9B C8B 120.5(12) . . ? C11B C10B C9B 121.9(12) . . ? C10B C11B C12B 120.0(13) . . ? C7B C12B C11B 119.8(10) . . ? C14B C13B C18B 118.3(7) . . ? C14B C13B P1B 121.2(6) . . ? C18B C13B P1B 120.5(6) . . ? C13B C14B C15B 120.3(8) . . ? C16B C15B C14B 120.6(9) . . ? C15B C16B C17B 119.2(9) . . ? C18B C17B C16B 120.0(9) . . ? C17B C18B C13B 121.5(9) . . ? C24B C19B C20B 117.1(9) . . ? C24B C19B P2B 123.8(7) . . ? C20B C19B P2B 119.0(7) . . ? C21B C20B C19B 120.2(10) . . ? C22B C21B C20B 119.7(11) . . ? C23B C22B C21B 120.4(12) . . ? C22B C23B C24B 120.7(13) . . ? C19B C24B C23B 121.8(11) . . ? C30B C25B C26B 117.9(8) . . ? C30B C25B P2B 125.5(7) . . ? C26B C25B P2B 116.5(6) . . ? C27B C26B C25B 121.6(8) . . ? C28B C27B C26B 120.2(10) . . ? C27B C28B C29B 119.1(9) . . ? C28B C29B C30B 121.4(10) . . ? C29B C30B C25B 119.7(10) . . ? C36B C31B C32B 118.9(8) . . ? C36B C31B P2B 120.1(6) . . ? C32B C31B P2B 120.8(7) . . ? C33B C32B C31B 118.9(11) . . ? C34B C33B C32B 121.2(12) . . ? C35B C34B C33B 120.0(11) . . ? C34B C35B C36B 120.3(12) . . ? C31B C36B C35B 120.7(10) . . ? C42B C37B C38B 119.3(7) . . ? C42B C37B P3B 120.0(6) . . ? C38B C37B P3B 120.7(6) . . ? C39B C38B C37B 120.1(8) . . ? C40B C39B C38B 120.7(8) . . ? C39B C40B C41B 119.1(8) . . ? C40B C41B C42B 120.0(9) . . ? C37B C42B C41B 120.8(8) . . ? C48B C43B C44B 118.5(8) . . ? C48B C43B P3B 119.9(7) . . ? C44B C43B P3B 121.5(7) . . ? C43B C44B C45B 120.3(10) . . ? C46B C45B C44B 120.7(11) . . ? C47B C46B C45B 119.6(10) . . ? C46B C47B C48B 120.6(11) . . ? C43B C48B C47B 120.2(10) . . ? C54B C49B C50B 117.4(7) . . ? C54B C49B P3B 123.6(6) . . ? C50B C49B P3B 118.9(5) . . ? C51B C50B C49B 121.1(8) . . ? C50B C51B C52B 120.4(8) . . ? C53B C52B C51B 119.1(8) . . ? C52B C53B C54B 121.5(9) . . ? C53B C54B C49B 120.4(8) . . ? C56B C55B C60B 119.6(10) . . ? C56B C55B P4B 115.1(6) . . ? C60B C55B P4B 125.2(9) . . ? C55B C56B C57B 120.9(10) . . ? C56B C57B C58B 116.8(13) . . ? C59B C58B C57B 122.2(12) . . ? C60B C59B C58B 117.4(12) . . ? C59B C60B C55B 122.9(13) . . ? C62B C61B C66B 118.6(8) . . ? C62B C61B P4B 121.2(7) . . ? C66B C61B P4B 120.1(6) . . ? C61B C62B C63B 120.1(11) . . ? C64B C63B C62B 120.8(12) . . ? C63B C64B C65B 120.0(11) . . ? C64B C65B C66B 119.6(11) . . ? C61B C66B C65B 120.7(9) . . ? C68B C67B C72B 119.2(8) . . ? C68B C67B P4B 122.0(7) . . ? C72B C67B P4B 118.9(6) . . ? C67B C68B C69B 118.2(10) . . ? C70B C69B C68B 122.6(10) . . ? C69B C70B C71B 118.9(10) . . ? C70B C71B C72B 120.8(11) . . ? C71B C72B C67B 120.2(10) . . ? N1B C73B C74B 123.6(10) . . ? C75B C74B C73B 117.5(11) . . ? C74B C75B C76B 120.2(10) . . ? C75B C76B C77B 118.8(10) . . ? N1B C77B C76B 120.5(9) . . ? N1B C77B C78B 116.8(7) . . ? C76B C77B C78B 122.7(8) . . ? N2B C78B C79B 120.1(9) . . ? N2B C78B C77B 116.9(7) . . ? C79B C78B C77B 123.0(8) . . ? C80B C79B C78B 120.2(9) . . ? C79B C80B C81B 119.6(10) . . ? C80B C81B C82B 118.0(10) . . ? N2B C82B C81B 123.2(9) . . ? F3A P5A F5A 96.4(8) . . ? F3A P5A F4A 115.4(8) . . ? F5A P5A F4A 96.3(8) . . ? F3A P5A F1A 89.5(7) . . ? F5A P5A F1A 167.5(8) . . ? F4A P5A F1A 90.9(7) . . ? F3A P5A F6A 79.5(8) . . ? F5A P5A F6A 89.3(9) . . ? F4A P5A F6A 163.2(9) . . ? F1A P5A F6A 81.0(7) . . ? F3A P5A F2A 161.7(8) . . ? F5A P5A F2A 85.4(8) . . ? F4A P5A F2A 82.3(7) . . ? F1A P5A F2A 85.5(6) . . ? F6A P5A F2A 82.4(8) . . ? F6B P5B F4B 103.6(9) . . ? F6B P5B F5B 95.6(9) . . ? F4B P5B F5B 89.8(6) . . ? F6B P5B F1B 87.8(9) . . ? F4B P5B F1B 89.8(5) . . ? F5B P5B F1B 176.6(7) . . ? F6B P5B F3B 90.5(9) . . ? F4B P5B F3B 165.7(5) . . ? F5B P5B F3B 85.9(6) . . ? F1B P5B F3B 93.7(5) . . ? F6B P5B F2B 167.5(10) . . ? F4B P5B F2B 83.6(6) . . ? F5B P5B F2B 94.6(7) . . ? F1B P5B F2B 82.0(6) . . ? F3B P5B F2B 83.1(6) . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 26.42 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 2.244 _refine_diff_density_min -1.617 _refine_diff_density_rms 0.243