Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'T. S. Andy Hor' _publ_contact_author_address ; Chemistry National University of Singapore 3, Science Drive 3 Singapore 117543 Singapore Singapore 117543 SINGAPORE ; _publ_contact_author_email ANDYHOR@NUS.EDU.SG _publ_section_title ; Stable Diplatinum Complexes with Functional Thiolato Bridges from Dialkylation of [Pt2(?-S)2(P-P)2] [P-P = 2 x PPh3, Ph2P(CH2)3PPh2] ; loop_ _publ_author_name 'Hor Andy' 'Siew Huay Chong' 'William Henderson' data_6221 _database_code_depnum_ccdc_archive 'CCDC 647935' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C94.50 H87 Cl3 F12 N2 O P6 Pt2 S2' _chemical_formula_weight 2241.13 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' 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.1226(5) _cell_length_b 17.2989(7) _cell_length_c 21.3799(8) _cell_angle_alpha 89.8930(10) _cell_angle_beta 87.2160(10) _cell_angle_gamma 72.9290(10) _cell_volume 4633.7(3) _cell_formula_units_Z 2 _cell_measurement_temperature 183(2) _cell_measurement_reflns_used 8774 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 27.21 _exptl_crystal_description BLOCK _exptl_crystal_colour YELLOW _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.606 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2226 _exptl_absorpt_coefficient_mu 3.323 _exptl_absorpt_correction_type 'Sadabs, (Sheldrick 2001)' _exptl_absorpt_correction_T_min 0.3102 _exptl_absorpt_correction_T_max 0.5562 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 183(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 61431 _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_av_sigmaI/netI 0.0428 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.55 _diffrn_reflns_theta_max 27.50 _reflns_number_total 21244 _reflns_number_gt 17271 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0768P)^2^+8.2875P] 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 contr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21244 _refine_ls_number_parameters 1118 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0564 _refine_ls_R_factor_gt 0.0440 _refine_ls_wR_factor_ref 0.1332 _refine_ls_wR_factor_gt 0.1267 _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.396043(16) 0.283601(11) 0.180417(8) 0.02559(6) Uani 1 1 d . . . Pt2 Pt 0.400851(15) 0.267147(11) 0.336417(8) 0.02256(6) Uani 1 1 d . . . S1 S 0.51083(10) 0.30139(8) 0.25650(6) 0.0273(3) Uani 1 1 d . . . S2 S 0.36474(11) 0.18947(7) 0.25481(6) 0.0271(3) Uani 1 1 d . . . P1 P 0.42856(12) 0.38014(8) 0.11537(6) 0.0288(3) Uani 1 1 d . . . P2 P 0.27000(12) 0.25128(9) 0.12229(7) 0.0333(3) Uani 1 1 d . . . P3 P 0.29165(11) 0.22853(8) 0.40960(6) 0.0264(3) Uani 1 1 d . . . P4 P 0.44234(11) 0.36040(8) 0.39934(6) 0.0258(3) Uani 1 1 d . . . N1 N 0.9519(5) 0.0666(4) 0.1846(3) 0.0635(17) Uani 1 1 d . . . H1 H 0.9994 0.0227 0.1970 0.076 Uiso 1 1 calc R . . N2 N 0.6338(5) -0.1687(3) 0.2394(3) 0.0544(16) Uani 1 1 d . . . H2 H 0.6995 -0.1992 0.2305 0.065 Uiso 1 1 calc R . . C1 C 0.6309(5) 0.2160(4) 0.2420(3) 0.0383(13) Uani 1 1 d . . . H1A H 0.6555 0.1901 0.2821 0.046 Uiso 1 1 calc R . . H1B H 0.6148 0.1752 0.2149 0.046 Uiso 1 1 calc R . . C2 C 0.7185(5) 0.2468(5) 0.2100(4) 0.0572(19) Uani 1 1 d . . . H2A H 0.6892 0.2799 0.1736 0.069 Uiso 1 1 calc R . . H2B H 0.7406 0.2819 0.2397 0.069 Uiso 1 1 calc R . . C3 C 0.8718(6) 0.1176(5) 0.2222(4) 0.0600(19) Uani 1 1 d . . . H3 H 0.8596 0.1102 0.2656 0.072 Uiso 1 1 calc R . . C4 C 0.8133(6) 0.1796(5) 0.1886(4) 0.0551(18) Uani 1 1 d . . . C5 C 0.8585(6) 0.1661(4) 0.1249(3) 0.0519(17) Uani 1 1 d . . . C6 C 0.8342(7) 0.2085(5) 0.0676(4) 0.062(2) Uani 1 1 d . . . H6 H 0.7750 0.2558 0.0660 0.074 Uiso 1 1 calc R . . C7 C 0.8981(8) 0.1799(6) 0.0146(4) 0.081(3) Uani 1 1 d . . . H7 H 0.8835 0.2087 -0.0234 0.098 Uiso 1 1 calc R . . C8 C 0.9820(9) 0.1112(6) 0.0155(5) 0.083(3) Uani 1 1 d . . . H8 H 1.0234 0.0926 -0.0221 0.100 Uiso 1 1 calc R . . C9 C 1.0084(7) 0.0678(6) 0.0699(4) 0.075(3) Uani 1 1 d . . . H9 H 1.0677 0.0204 0.0699 0.090 Uiso 1 1 calc R . . C10 C 0.9452(6) 0.0955(5) 0.1254(4) 0.0605(19) Uani 1 1 d . . . C11 C 0.4710(5) 0.0926(3) 0.2480(3) 0.0378(13) Uani 1 1 d . . . H11A H 0.4942 0.0803 0.2035 0.045 Uiso 1 1 calc R . . H11B H 0.5333 0.0959 0.2710 0.045 Uiso 1 1 calc R . . C12 C 0.4281(6) 0.0255(4) 0.2756(4) 0.059(2) Uani 1 1 d . . . H12A H 0.4197 0.0326 0.3216 0.071 Uiso 1 1 calc R . . H12B H 0.3564 0.0321 0.2598 0.071 Uiso 1 1 calc R . . C13 C 0.6040(6) -0.0869(4) 0.2504(3) 0.0556(18) Uani 1 1 d . . . H13 H 0.6513 -0.0546 0.2508 0.067 Uiso 1 1 calc R . . C14 C 0.4969(6) -0.0591(4) 0.2605(3) 0.0500(16) Uani 1 1 d . . . C15 C 0.4566(6) -0.1272(4) 0.2569(3) 0.0510(17) Uani 1 1 d . . . C16 C 0.3576(7) -0.1394(5) 0.2637(4) 0.063(2) Uani 1 1 d . . . H16 H 0.2956 -0.0950 0.2719 0.076 Uiso 1 1 calc R . . C17 C 0.3491(9) -0.2156(5) 0.2586(4) 0.075(2) Uani 1 1 d . . . H17 H 0.2805 -0.2233 0.2642 0.090 Uiso 1 1 calc R . . C18 C 0.4353(8) -0.2816(5) 0.2457(4) 0.066(2) Uani 1 1 d . . . H18 H 0.4260 -0.3338 0.2424 0.079 Uiso 1 1 calc R . . C19 C 0.5345(8) -0.2721(4) 0.2377(3) 0.059(2) Uani 1 1 d . . . H19 H 0.5949 -0.3172 0.2278 0.071 Uiso 1 1 calc R . . C20 C 0.5457(7) -0.1953(4) 0.2443(3) 0.0509(17) Uani 1 1 d . . . C1A C 0.5339(5) 0.4232(3) 0.1362(3) 0.0318(11) Uani 1 1 d . . . C2A C 0.5212(5) 0.4671(3) 0.1918(3) 0.0390(13) Uani 1 1 d . . . H2A1 H 0.4587 0.4739 0.2182 0.047 Uiso 1 1 calc R . . C3A C 0.6004(6) 0.5015(4) 0.2092(3) 0.0485(16) Uani 1 1 d . . . H3A H 0.5926 0.5297 0.2480 0.058 Uiso 1 1 calc R . . C4A C 0.6885(6) 0.4947(4) 0.1704(4) 0.0529(18) Uani 1 1 d . . . H4A H 0.7416 0.5185 0.1821 0.064 Uiso 1 1 calc R . . C5A C 0.7002(5) 0.4528(4) 0.1139(3) 0.0485(16) Uani 1 1 d . . . H5A H 0.7610 0.4487 0.0866 0.058 Uiso 1 1 calc R . . C6A C 0.6231(5) 0.4169(4) 0.0969(3) 0.0385(13) Uani 1 1 d . . . H6A H 0.6318 0.3880 0.0583 0.046 Uiso 1 1 calc R . . C1B C 0.4739(5) 0.3356(3) 0.0382(2) 0.0312(11) Uani 1 1 d . . . C2B C 0.4402(5) 0.3741(4) -0.0172(3) 0.0378(13) Uani 1 1 d . . . H2B1 H 0.3881 0.4256 -0.0166 0.045 Uiso 1 1 calc R . . C3B C 0.4838(6) 0.3361(4) -0.0740(3) 0.0484(16) Uani 1 1 d . . . H3B H 0.4603 0.3620 -0.1121 0.058 Uiso 1 1 calc R . . C4B C 0.5590(7) 0.2629(4) -0.0760(3) 0.0540(18) Uani 1 1 d . . . H4B H 0.5889 0.2388 -0.1151 0.065 Uiso 1 1 calc R . . C5B C 0.5923(6) 0.2234(4) -0.0207(3) 0.0517(17) Uani 1 1 d . . . H5B H 0.6443 0.1718 -0.0219 0.062 Uiso 1 1 calc R . . C6B C 0.5488(5) 0.2597(4) 0.0365(3) 0.0419(14) Uani 1 1 d . . . H6B H 0.5704 0.2325 0.0744 0.050 Uiso 1 1 calc R . . C1C C 0.3185(5) 0.4719(3) 0.1077(3) 0.0342(12) Uani 1 1 d . . . C2C C 0.3334(6) 0.5359(4) 0.0728(3) 0.0475(16) Uani 1 1 d . . . H2C H 0.4009 0.5317 0.0525 0.057 Uiso 1 1 calc R . . C3C C 0.2496(7) 0.6057(4) 0.0677(4) 0.062(2) Uani 1 1 d . . . H3C H 0.2599 0.6500 0.0446 0.074 Uiso 1 1 calc R . . C4C C 0.1506(7) 0.6111(5) 0.0961(4) 0.069(2) Uani 1 1 d . . . H4C H 0.0920 0.6578 0.0907 0.083 Uiso 1 1 calc R . . C5C C 0.1377(6) 0.5494(5) 0.1317(4) 0.066(2) Uani 1 1 d . . . H5C H 0.0709 0.5545 0.1531 0.079 Uiso 1 1 calc R . . C6C C 0.2201(5) 0.4798(4) 0.1374(3) 0.0483(16) Uani 1 1 d . . . H6C H 0.2094 0.4367 0.1618 0.058 Uiso 1 1 calc R . . C1D C 0.2455(6) 0.2835(5) 0.0410(3) 0.0505(18) Uani 1 1 d . . . C2D C 0.2968(8) 0.2315(6) -0.0086(3) 0.071(3) Uani 1 1 d . . . H2D H 0.3450 0.1802 -0.0003 0.086 Uiso 1 1 calc R . . C3D C 0.2768(11) 0.2554(9) -0.0704(4) 0.101(4) Uani 1 1 d . . . H3D H 0.3103 0.2203 -0.1044 0.122 Uiso 1 1 calc R . . C4D C 0.2090(12) 0.3294(10) -0.0811(5) 0.115(5) Uani 1 1 d . . . H4D H 0.1963 0.3460 -0.1231 0.138 Uiso 1 1 calc R . . C5D C 0.1573(9) 0.3817(8) -0.0325(5) 0.098(4) Uani 1 1 d . . . H5D H 0.1094 0.4330 -0.0412 0.117 Uiso 1 1 calc R . . C6D C 0.1768(7) 0.3576(5) 0.0294(4) 0.063(2) Uani 1 1 d . . . H6D H 0.1424 0.3927 0.0631 0.076 Uiso 1 1 calc R . . C1E C 0.1384(5) 0.2906(3) 0.1617(3) 0.0363(12) Uani 1 1 d . . . C2E C 0.0479(5) 0.2854(4) 0.1337(4) 0.0481(16) Uani 1 1 d . . . H2E H 0.0541 0.2576 0.0947 0.058 Uiso 1 1 calc R . . C3E C -0.0525(6) 0.3209(5) 0.1627(4) 0.0583(19) Uani 1 1 d . . . H3E H -0.1148 0.3173 0.1435 0.070 Uiso 1 1 calc R . . C4E C -0.0615(6) 0.3607(5) 0.2188(4) 0.0564(18) Uani 1 1 d . . . H4E H -0.1303 0.3857 0.2379 0.068 Uiso 1 1 calc R . . C5E C 0.0267(5) 0.3651(4) 0.2476(3) 0.0492(16) Uani 1 1 d . . . H5E H 0.0196 0.3922 0.2869 0.059 Uiso 1 1 calc R . . C6E C 0.1274(5) 0.3297(4) 0.2195(3) 0.0390(13) Uani 1 1 d . . . H6E H 0.1891 0.3324 0.2398 0.047 Uiso 1 1 calc R . . C1F C 0.3008(5) 0.1412(4) 0.1194(3) 0.0401(14) Uani 1 1 d . . . C2F C 0.2315(7) 0.1018(5) 0.1431(4) 0.0590(19) Uani 1 1 d . . . H2F H 0.1632 0.1325 0.1597 0.071 Uiso 1 1 calc R . . C3F C 0.2585(8) 0.0187(5) 0.1435(4) 0.071(2) Uani 1 1 d . . . H3F H 0.2101 -0.0080 0.1609 0.086 Uiso 1 1 calc R . . C4F C 0.3576(9) -0.0251(5) 0.1182(4) 0.077(3) Uani 1 1 d . . . H4F H 0.3768 -0.0825 0.1176 0.092 Uiso 1 1 calc R . . C5F C 0.4283(8) 0.0125(5) 0.0940(4) 0.074(3) Uani 1 1 d . . . H5F H 0.4957 -0.0182 0.0762 0.089 Uiso 1 1 calc R . . C6F C 0.4005(7) 0.0958(5) 0.0956(3) 0.0571(19) Uani 1 1 d . . . H6F H 0.4503 0.1224 0.0802 0.069 Uiso 1 1 calc R . . C1G C 0.2346(5) 0.1497(3) 0.3848(3) 0.0335(12) Uani 1 1 d . . . C2G C 0.1595(5) 0.1682(4) 0.3396(3) 0.0411(14) Uani 1 1 d . . . H2G H 0.1406 0.2203 0.3214 0.049 Uiso 1 1 calc R . . C3G C 0.1114(6) 0.1107(5) 0.3205(3) 0.0574(19) Uani 1 1 d . . . H3G H 0.0601 0.1232 0.2894 0.069 Uiso 1 1 calc R . . C4G C 0.1393(8) 0.0357(5) 0.3475(5) 0.075(3) Uani 1 1 d . . . H4G H 0.1077 -0.0039 0.3341 0.090 Uiso 1 1 calc R . . C5G C 0.2127(8) 0.0169(5) 0.3939(4) 0.069(2) Uani 1 1 d . . . H5G H 0.2298 -0.0347 0.4129 0.083 Uiso 1 1 calc R . . C6G C 0.2611(6) 0.0744(4) 0.4124(3) 0.0494(16) Uani 1 1 d . . . H6G H 0.3120 0.0619 0.4438 0.059 Uiso 1 1 calc R . . C1H C 0.3699(5) 0.1852(3) 0.4754(2) 0.0320(12) Uani 1 1 d . . . C2H C 0.3324(6) 0.1960(4) 0.5385(3) 0.0415(14) Uani 1 1 d . . . H2H H 0.2621 0.2288 0.5498 0.050 Uiso 1 1 calc R . . C3H C 0.4021(7) 0.1568(4) 0.5841(3) 0.0516(17) Uani 1 1 d . . . H3H H 0.3787 0.1643 0.6270 0.062 Uiso 1 1 calc R . . C4H C 0.5004(7) 0.1092(4) 0.5690(3) 0.0556(19) Uani 1 1 d . . . H4H H 0.5449 0.0827 0.6011 0.067 Uiso 1 1 calc R . . C5H C 0.5381(6) 0.0980(4) 0.5073(3) 0.0501(16) Uani 1 1 d . . . H5H H 0.6081 0.0638 0.4970 0.060 Uiso 1 1 calc R . . C6H C 0.4734(5) 0.1369(4) 0.4606(3) 0.0390(13) Uani 1 1 d . . . H6H H 0.4998 0.1307 0.4181 0.047 Uiso 1 1 calc R . . C1I C 0.1697(4) 0.3061(3) 0.4339(3) 0.0330(12) Uani 1 1 d . . . C2I C 0.1401(5) 0.3790(4) 0.4032(3) 0.0382(13) Uani 1 1 d . . . H2I H 0.1871 0.3907 0.3719 0.046 Uiso 1 1 calc R . . C3I C 0.0419(5) 0.4356(4) 0.4181(4) 0.0537(18) Uani 1 1 d . . . H3I H 0.0214 0.4854 0.3964 0.064 Uiso 1 1 calc R . . C4I C -0.0254(6) 0.4192(5) 0.4641(4) 0.062(2) Uani 1 1 d . . . H4I H -0.0913 0.4585 0.4751 0.075 Uiso 1 1 calc R . . C5I C 0.0020(6) 0.3469(5) 0.4940(4) 0.060(2) Uani 1 1 d . . . H5I H -0.0452 0.3360 0.5256 0.072 Uiso 1 1 calc R . . C6I C 0.0974(5) 0.2895(4) 0.4787(3) 0.0465(15) Uani 1 1 d . . . H6I H 0.1145 0.2384 0.4986 0.056 Uiso 1 1 calc R . . C1K C 0.4196(4) 0.3607(3) 0.4842(2) 0.0293(11) Uani 1 1 d . . . C2K C 0.3178(5) 0.3977(3) 0.5100(3) 0.0355(12) Uani 1 1 d . . . H2K H 0.2623 0.4240 0.4835 0.043 Uiso 1 1 calc R . . C3K C 0.2960(5) 0.3967(4) 0.5744(3) 0.0406(14) Uani 1 1 d . . . H3K H 0.2260 0.4212 0.5919 0.049 Uiso 1 1 calc R . . C4K C 0.3777(6) 0.3596(4) 0.6122(3) 0.0455(15) Uani 1 1 d . . . H4K H 0.3639 0.3595 0.6562 0.055 Uiso 1 1 calc R . . C5K C 0.4785(6) 0.3229(4) 0.5873(3) 0.0427(14) Uani 1 1 d . . . H5K H 0.5340 0.2973 0.6141 0.051 Uiso 1 1 calc R . . C6K C 0.4999(5) 0.3231(3) 0.5228(3) 0.0349(12) Uani 1 1 d . . . H6K H 0.5697 0.2974 0.5055 0.042 Uiso 1 1 calc R . . C1L C 0.3687(4) 0.4626(3) 0.3773(3) 0.0313(11) Uani 1 1 d . . . C2L C 0.3604(5) 0.5277(4) 0.4172(3) 0.0407(14) Uani 1 1 d . . . H2L H 0.3981 0.5195 0.4546 0.049 Uiso 1 1 calc R . . C3L C 0.2973(5) 0.6046(4) 0.4026(4) 0.0500(16) Uani 1 1 d . . . H3L H 0.2916 0.6488 0.4302 0.060 Uiso 1 1 calc R . . C4L C 0.2439(6) 0.6163(4) 0.3493(4) 0.0522(17) Uani 1 1 d . . . H4L H 0.1999 0.6689 0.3400 0.063 Uiso 1 1 calc R . . C5L C 0.2524(5) 0.5532(4) 0.3081(3) 0.0464(15) Uani 1 1 d . . . H5L H 0.2157 0.5626 0.2703 0.056 Uiso 1 1 calc R . . C6L C 0.3146(5) 0.4763(3) 0.3221(3) 0.0346(12) Uani 1 1 d . . . H6L H 0.3204 0.4327 0.2940 0.041 Uiso 1 1 calc R . . C1M C 0.5857(4) 0.3500(3) 0.3891(2) 0.0318(11) Uani 1 1 d . . . C2M C 0.6225(5) 0.4162(4) 0.3768(3) 0.0428(14) Uani 1 1 d . . . H2M H 0.5736 0.4687 0.3737 0.051 Uiso 1 1 calc R . . C3M C 0.7318(6) 0.4049(4) 0.3690(3) 0.0527(17) Uani 1 1 d . . . H3M H 0.7577 0.4498 0.3602 0.063 Uiso 1 1 calc R . . C4M C 0.8028(5) 0.3286(5) 0.3740(3) 0.0528(17) Uani 1 1 d . . . H4M H 0.8775 0.3214 0.3700 0.063 Uiso 1 1 calc R . . C5M C 0.7650(5) 0.2628(4) 0.3847(3) 0.0471(15) Uani 1 1 d . . . H5M H 0.8140 0.2103 0.3873 0.057 Uiso 1 1 calc R . . C6M C 0.6565(5) 0.2729(4) 0.3918(3) 0.0375(13) Uani 1 1 d . . . H6M H 0.6308 0.2274 0.3985 0.045 Uiso 1 1 calc R . . P5 P 0.2200(2) 0.00358(17) 0.63257(17) 0.0906(8) Uani 1 1 d . . . F1 F 0.2332(9) -0.0080(7) 0.7083(4) 0.176(4) Uani 1 1 d . . . F2 F 0.1951(8) 0.0947(5) 0.6499(6) 0.182(4) Uani 1 1 d . . . F3 F 0.2062(7) 0.0174(7) 0.5634(3) 0.158(4) Uani 1 1 d . . . F4 F 0.2563(8) -0.0864(4) 0.6297(5) 0.179(4) Uani 1 1 d . . . F5 F 0.1016(6) 0.0039(8) 0.6447(5) 0.180(4) Uani 1 1 d . . . F6 F 0.3421(6) -0.0013(5) 0.6239(4) 0.142(3) Uani 1 1 d . . . P6 P 0.1015(2) 0.38358(17) 0.72940(11) 0.0742(6) Uani 1 1 d . . . F7 F 0.1095(12) 0.3446(9) 0.6660(4) 0.264(8) Uani 1 1 d . . . F8 F 0.2083(9) 0.3334(8) 0.7434(6) 0.261(8) Uani 1 1 d . . . F9 F 0.0916(5) 0.4307(4) 0.7944(2) 0.0942(18) Uani 1 1 d . . . F10 F -0.0145(6) 0.4478(7) 0.7227(4) 0.156(4) Uani 1 1 d . . . F11 F 0.0388(10) 0.3305(6) 0.7562(6) 0.222(6) Uani 1 1 d . . . F12 F 0.1476(6) 0.4496(4) 0.6994(3) 0.123(3) Uani 1 1 d . . . C2S C 0.7372(17) 0.0004(9) 0.1268(7) 0.104(8) Uani 0.50 1 d PD . . H2S1 H 0.6704 0.0086 0.1529 0.125 Uiso 0.50 1 calc PR . . H2S2 H 0.7753 0.0374 0.1427 0.125 Uiso 0.50 1 calc PR . . Cl2A Cl 0.7094(8) 0.0215(8) 0.0571(6) 0.253(8) Uani 0.50 1 d PD . . Cl2B Cl 0.8189(6) -0.1019(5) 0.1338(4) 0.150(3) Uani 0.50 1 d PD . . Cl1B Cl 0.0200(5) 0.8737(4) 0.5250(3) 0.203(2) Uani 1 1 d . . . Cl1A Cl 0.1867(6) 0.8200(2) 0.4354(4) 0.251(4) Uani 1 1 d . . . C1S C 0.068(3) 0.8843(16) 0.4606(13) 0.44(3) Uani 1 1 d . . . H1S1 H 0.0758 0.9396 0.4593 0.533 Uiso 1 1 calc R . . H1S2 H 0.0156 0.8821 0.4296 0.533 Uiso 1 1 calc R . . C1X C 0.0888(18) 0.8389(14) 0.1784(12) 0.267(15) Uani 1 1 d D . . H1X1 H 0.1506 0.8420 0.1519 0.400 Uiso 1 1 calc R . . H1X2 H 0.0272 0.8457 0.1524 0.400 Uiso 1 1 calc R . . H1X3 H 0.1053 0.7862 0.1987 0.400 Uiso 1 1 calc R . . O1X O 0.0622(12) 0.9068(7) 0.2290(7) 0.197(6) Uani 1 1 d D . . H1X H 0.0440 0.8890 0.2630 0.296 Uiso 1 1 calc RD . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.03405(12) 0.02670(11) 0.01767(10) 0.00275(7) -0.00143(7) -0.01146(8) Pt2 0.02976(11) 0.02036(10) 0.01731(10) 0.00234(7) -0.00152(7) -0.00695(7) S1 0.0350(7) 0.0282(6) 0.0202(6) 0.0025(5) -0.0012(5) -0.0119(5) S2 0.0376(7) 0.0241(6) 0.0208(6) 0.0012(5) -0.0015(5) -0.0111(5) P1 0.0378(7) 0.0286(7) 0.0206(6) 0.0032(5) 0.0010(5) -0.0109(6) P2 0.0416(8) 0.0384(8) 0.0239(7) 0.0039(6) -0.0053(6) -0.0173(6) P3 0.0320(7) 0.0253(6) 0.0216(6) 0.0038(5) -0.0003(5) -0.0083(5) P4 0.0320(7) 0.0234(6) 0.0217(6) 0.0010(5) -0.0025(5) -0.0077(5) N1 0.053(4) 0.066(4) 0.062(4) -0.002(3) 0.002(3) -0.004(3) N2 0.073(4) 0.034(3) 0.040(3) -0.003(2) -0.002(3) 0.009(3) C1 0.032(3) 0.041(3) 0.039(3) 0.000(3) 0.003(2) -0.007(2) C2 0.041(4) 0.054(4) 0.075(5) 0.001(4) 0.013(3) -0.014(3) C3 0.057(4) 0.059(5) 0.061(5) 0.004(4) 0.001(4) -0.013(4) C4 0.045(4) 0.053(4) 0.067(5) -0.002(4) 0.006(3) -0.015(3) C5 0.051(4) 0.052(4) 0.055(4) -0.009(3) -0.007(3) -0.019(3) C6 0.063(5) 0.055(5) 0.063(5) -0.002(4) -0.005(4) -0.010(4) C7 0.095(7) 0.087(7) 0.053(5) 0.008(5) -0.008(5) -0.013(6) C8 0.099(7) 0.073(6) 0.062(6) -0.016(5) 0.014(5) -0.005(5) C9 0.068(5) 0.069(6) 0.075(6) -0.024(5) 0.004(5) -0.002(4) C10 0.053(4) 0.057(5) 0.068(5) -0.009(4) -0.004(4) -0.012(4) C11 0.046(3) 0.025(3) 0.039(3) -0.004(2) 0.006(3) -0.007(2) C12 0.053(4) 0.032(3) 0.086(6) 0.008(3) 0.017(4) -0.005(3) C13 0.066(5) 0.047(4) 0.050(4) 0.006(3) -0.003(3) -0.010(3) C14 0.054(4) 0.035(3) 0.054(4) 0.006(3) 0.003(3) -0.003(3) C15 0.069(5) 0.033(3) 0.045(4) 0.009(3) -0.006(3) -0.005(3) C16 0.067(5) 0.049(4) 0.069(5) 0.016(4) -0.001(4) -0.010(4) C17 0.103(7) 0.048(5) 0.078(6) 0.018(4) -0.010(5) -0.030(5) C18 0.107(7) 0.049(4) 0.045(4) 0.002(3) -0.005(4) -0.030(5) C19 0.102(6) 0.035(4) 0.029(3) 0.001(3) -0.006(4) -0.002(4) C20 0.079(5) 0.041(4) 0.025(3) 0.001(3) -0.006(3) -0.005(3) C1A 0.042(3) 0.027(3) 0.029(3) 0.009(2) -0.001(2) -0.015(2) C2A 0.059(4) 0.027(3) 0.034(3) 0.007(2) -0.004(3) -0.017(3) C3A 0.072(5) 0.038(3) 0.041(3) 0.008(3) -0.018(3) -0.023(3) C4A 0.059(4) 0.049(4) 0.061(4) 0.019(3) -0.025(4) -0.028(3) C5A 0.042(3) 0.048(4) 0.057(4) 0.016(3) 0.000(3) -0.016(3) C6A 0.047(3) 0.037(3) 0.033(3) 0.006(2) 0.001(3) -0.015(3) C1B 0.045(3) 0.030(3) 0.019(2) 0.000(2) 0.001(2) -0.012(2) C2B 0.053(4) 0.036(3) 0.025(3) 0.004(2) -0.002(2) -0.015(3) C3B 0.078(5) 0.046(4) 0.020(3) 0.003(2) -0.004(3) -0.017(3) C4B 0.085(5) 0.052(4) 0.023(3) -0.006(3) 0.001(3) -0.018(4) C5B 0.076(5) 0.037(3) 0.034(3) -0.006(3) 0.006(3) -0.006(3) C6B 0.064(4) 0.038(3) 0.025(3) 0.002(2) -0.006(3) -0.016(3) C1C 0.042(3) 0.030(3) 0.029(3) 0.005(2) 0.000(2) -0.008(2) C2C 0.059(4) 0.038(3) 0.040(3) 0.010(3) 0.015(3) -0.008(3) C3C 0.074(5) 0.038(4) 0.059(5) 0.012(3) 0.014(4) 0.003(3) C4C 0.059(5) 0.060(5) 0.070(5) 0.015(4) 0.021(4) 0.009(4) C5C 0.055(4) 0.061(5) 0.068(5) 0.016(4) 0.020(4) 0.000(4) C6C 0.049(4) 0.051(4) 0.042(3) 0.014(3) 0.007(3) -0.012(3) C1D 0.070(5) 0.074(5) 0.025(3) 0.014(3) -0.017(3) -0.045(4) C2D 0.112(7) 0.094(6) 0.032(4) 0.000(4) -0.008(4) -0.067(6) C3D 0.156(11) 0.147(11) 0.038(5) 0.020(6) -0.023(6) -0.099(10) C4D 0.150(12) 0.190(15) 0.051(6) 0.056(8) -0.041(7) -0.117(12) C5D 0.103(8) 0.135(10) 0.079(7) 0.065(7) -0.049(6) -0.065(7) C6D 0.068(5) 0.078(6) 0.050(4) 0.029(4) -0.022(4) -0.031(4) C1E 0.036(3) 0.033(3) 0.042(3) 0.009(2) -0.006(2) -0.014(2) C2E 0.042(4) 0.046(4) 0.059(4) 0.001(3) -0.013(3) -0.016(3) C3E 0.043(4) 0.059(5) 0.076(5) 0.012(4) -0.018(4) -0.018(3) C4E 0.042(4) 0.059(4) 0.061(5) 0.012(4) 0.000(3) -0.004(3) C5E 0.046(4) 0.052(4) 0.044(4) 0.013(3) -0.002(3) -0.004(3) C6E 0.042(3) 0.044(3) 0.030(3) 0.013(2) -0.002(2) -0.012(3) C1F 0.054(4) 0.037(3) 0.032(3) -0.002(2) -0.013(3) -0.017(3) C2F 0.065(5) 0.047(4) 0.069(5) 0.007(4) -0.012(4) -0.021(4) C3F 0.089(6) 0.048(4) 0.082(6) 0.005(4) -0.010(5) -0.027(4) C4F 0.111(8) 0.047(5) 0.075(6) -0.011(4) -0.025(5) -0.024(5) C5F 0.091(7) 0.055(5) 0.065(5) -0.028(4) -0.015(5) -0.001(5) C6F 0.071(5) 0.057(4) 0.044(4) -0.015(3) -0.003(3) -0.019(4) C1G 0.043(3) 0.034(3) 0.029(3) 0.001(2) 0.004(2) -0.019(2) C2G 0.045(3) 0.051(4) 0.033(3) 0.004(3) -0.003(3) -0.023(3) C3G 0.060(4) 0.074(5) 0.049(4) -0.008(4) -0.004(3) -0.035(4) C4G 0.090(6) 0.067(6) 0.088(6) -0.007(5) -0.009(5) -0.054(5) C5G 0.093(6) 0.046(4) 0.082(6) 0.012(4) -0.019(5) -0.040(4) C6G 0.066(4) 0.036(3) 0.050(4) 0.010(3) -0.010(3) -0.020(3) C1H 0.047(3) 0.030(3) 0.022(2) 0.007(2) -0.004(2) -0.016(2) C2H 0.061(4) 0.041(3) 0.026(3) 0.008(2) -0.003(3) -0.021(3) C3H 0.086(5) 0.045(4) 0.026(3) 0.010(3) -0.010(3) -0.020(4) C4H 0.077(5) 0.051(4) 0.039(4) 0.019(3) -0.024(3) -0.016(4) C5H 0.058(4) 0.041(4) 0.048(4) 0.013(3) -0.019(3) -0.006(3) C6H 0.050(4) 0.035(3) 0.031(3) 0.011(2) -0.007(3) -0.010(3) C1I 0.035(3) 0.034(3) 0.029(3) -0.004(2) 0.000(2) -0.008(2) C2I 0.042(3) 0.037(3) 0.033(3) -0.003(2) -0.007(2) -0.006(3) C3I 0.046(4) 0.047(4) 0.059(4) -0.011(3) -0.017(3) 0.002(3) C4I 0.037(4) 0.070(5) 0.068(5) -0.025(4) -0.006(3) 0.005(3) C5I 0.038(4) 0.086(6) 0.054(4) -0.017(4) 0.011(3) -0.018(4) C6I 0.039(3) 0.057(4) 0.043(3) -0.003(3) 0.006(3) -0.015(3) C1K 0.042(3) 0.024(2) 0.023(2) -0.001(2) -0.003(2) -0.013(2) C2K 0.044(3) 0.034(3) 0.027(3) -0.006(2) -0.001(2) -0.010(2) C3K 0.051(4) 0.038(3) 0.032(3) -0.008(2) 0.005(3) -0.014(3) C4K 0.069(4) 0.052(4) 0.023(3) 0.000(3) -0.002(3) -0.028(3) C5K 0.059(4) 0.048(4) 0.026(3) 0.003(3) -0.010(3) -0.022(3) C6K 0.042(3) 0.036(3) 0.030(3) 0.000(2) -0.005(2) -0.016(3) C1L 0.032(3) 0.023(2) 0.036(3) 0.003(2) 0.000(2) -0.004(2) C2L 0.047(3) 0.030(3) 0.047(4) -0.004(3) -0.006(3) -0.013(3) C3L 0.053(4) 0.025(3) 0.070(5) -0.005(3) -0.007(3) -0.008(3) C4L 0.055(4) 0.025(3) 0.072(5) 0.009(3) -0.005(4) -0.004(3) C5L 0.049(4) 0.043(4) 0.044(4) 0.014(3) -0.005(3) -0.009(3) C6L 0.040(3) 0.030(3) 0.032(3) 0.008(2) -0.003(2) -0.008(2) C1M 0.032(3) 0.040(3) 0.024(2) -0.002(2) -0.003(2) -0.011(2) C2M 0.043(3) 0.040(3) 0.047(4) -0.006(3) 0.001(3) -0.015(3) C3M 0.053(4) 0.052(4) 0.062(4) -0.010(3) 0.006(3) -0.031(3) C4M 0.038(3) 0.069(5) 0.053(4) -0.014(4) -0.001(3) -0.020(3) C5M 0.039(3) 0.052(4) 0.044(4) -0.004(3) -0.005(3) -0.003(3) C6M 0.039(3) 0.039(3) 0.034(3) 0.001(2) -0.005(2) -0.010(3) P5 0.0871(19) 0.0668(16) 0.120(3) 0.0063(15) 0.0077(17) -0.0278(14) F1 0.214(10) 0.257(12) 0.122(7) 0.011(7) -0.015(6) -0.168(10) F2 0.165(8) 0.095(6) 0.275(13) -0.038(7) 0.035(8) -0.028(5) F3 0.132(6) 0.268(12) 0.086(5) 0.057(6) -0.014(4) -0.075(7) F4 0.198(9) 0.068(4) 0.246(11) 0.025(6) 0.011(8) -0.004(5) F5 0.100(6) 0.286(13) 0.183(9) 0.039(8) -0.004(6) -0.102(7) F6 0.095(5) 0.141(7) 0.190(8) -0.046(6) 0.021(5) -0.040(5) P6 0.0744(15) 0.0936(18) 0.0567(13) 0.0114(12) 0.0101(11) -0.0300(14) F7 0.422(18) 0.375(16) 0.118(7) -0.141(9) 0.138(9) -0.332(16) F8 0.177(10) 0.248(13) 0.225(12) -0.023(10) -0.020(9) 0.145(10) F9 0.090(4) 0.129(5) 0.059(3) -0.001(3) 0.019(3) -0.029(4) F10 0.086(5) 0.257(11) 0.132(6) 0.045(7) -0.026(4) -0.058(6) F11 0.305(14) 0.137(7) 0.257(12) -0.052(7) 0.165(11) -0.145(9) F12 0.165(6) 0.105(5) 0.093(4) -0.005(4) 0.069(4) -0.043(5) C2S 0.17(2) 0.092(15) 0.082(14) -0.018(12) 0.047(14) -0.092(16) Cl2A 0.147(7) 0.326(15) 0.354(16) 0.266(14) -0.145(9) -0.155(9) Cl2B 0.126(6) 0.132(6) 0.169(7) 0.026(5) 0.051(5) -0.009(5) Cl1B 0.168(5) 0.202(6) 0.225(6) 0.047(5) -0.029(4) -0.026(4) Cl1A 0.280(7) 0.066(2) 0.370(9) -0.008(4) 0.135(7) -0.018(3) C1S 0.47(5) 0.26(3) 0.35(4) 0.22(3) 0.33(4) 0.22(3) C1X 0.22(2) 0.19(2) 0.40(4) -0.07(2) -0.15(3) -0.069(19) O1X 0.213(13) 0.120(8) 0.277(16) 0.069(10) -0.155(13) -0.055(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P1 2.2928(13) . ? Pt1 P2 2.3105(15) . ? Pt1 S1 2.3499(13) . ? Pt1 S2 2.3811(12) . ? Pt2 P3 2.2996(13) . ? Pt2 P4 2.3030(13) . ? Pt2 S2 2.3532(12) . ? Pt2 S1 2.3689(12) . ? S1 C1 1.830(6) . ? S2 C11 1.839(6) . ? P1 C1B 1.819(5) . ? P1 C1C 1.819(6) . ? P1 C1A 1.824(6) . ? P2 C1E 1.825(6) . ? P2 C1F 1.828(6) . ? P2 C1D 1.839(6) . ? P3 C1H 1.811(5) . ? P3 C1I 1.814(6) . ? P3 C1G 1.828(6) . ? P4 C1L 1.822(5) . ? P4 C1K 1.824(5) . ? P4 C1M 1.838(6) . ? N1 C10 1.357(10) . ? N1 C3 1.379(10) . ? N2 C20 1.364(10) . ? N2 C13 1.370(9) . ? C1 C2 1.534(9) . ? C2 C4 1.485(10) . ? C3 C4 1.349(11) . ? C4 C5 1.450(10) . ? C5 C10 1.404(10) . ? C5 C6 1.428(11) . ? C6 C7 1.377(12) . ? C7 C8 1.364(13) . ? C8 C9 1.385(13) . ? C9 C10 1.414(11) . ? C11 C12 1.536(9) . ? C12 C14 1.503(9) . ? C13 C14 1.351(10) . ? C14 C15 1.429(10) . ? C15 C16 1.378(11) . ? C15 C20 1.410(9) . ? C16 C17 1.359(11) . ? C17 C18 1.367(13) . ? C18 C19 1.362(12) . ? C19 C20 1.387(10) . ? C1A C6A 1.384(8) . ? C1A C2A 1.389(8) . ? C2A C3A 1.405(9) . ? C3A C4A 1.366(10) . ? C4A C5A 1.389(10) . ? C5A C6A 1.397(9) . ? C1B C2B 1.386(7) . ? C1B C6B 1.389(8) . ? C2B C3B 1.395(8) . ? C3B C4B 1.357(10) . ? C4B C5B 1.387(9) . ? C5B C6B 1.394(8) . ? C1C C6C 1.379(8) . ? C1C C2C 1.390(8) . ? C2C C3C 1.382(9) . ? C3C C4C 1.385(11) . ? C4C C5C 1.355(11) . ? C5C C6C 1.372(10) . ? C1D C6D 1.363(11) . ? C1D C2D 1.403(11) . ? C2D C3D 1.397(12) . ? C3D C4D 1.353(19) . ? C4D C5D 1.390(19) . ? C5D C6D 1.400(11) . ? C1E C2E 1.382(8) . ? C1E C6E 1.389(9) . ? C2E C3E 1.396(10) . ? C3E C4E 1.367(11) . ? C4E C5E 1.359(10) . ? C5E C6E 1.390(9) . ? C1F C2F 1.364(10) . ? C1F C6F 1.387(10) . ? C2F C3F 1.377(11) . ? C3F C4F 1.383(13) . ? C4F C5F 1.363(14) . ? C5F C6F 1.378(11) . ? C1G C6G 1.384(8) . ? C1G C2G 1.385(8) . ? C2G C3G 1.396(9) . ? C3G C4G 1.373(12) . ? C4G C5G 1.388(12) . ? C5G C6G 1.395(10) . ? C1H C6H 1.391(8) . ? C1H C2H 1.406(8) . ? C2H C3H 1.403(9) . ? C3H C4H 1.336(11) . ? C4H C5H 1.380(10) . ? C5H C6H 1.385(8) . ? C1I C2I 1.381(8) . ? C1I C6I 1.403(8) . ? C2I C3I 1.393(9) . ? C3I C4I 1.375(11) . ? C4I C5I 1.363(12) . ? C5I C6I 1.375(10) . ? C1K C6K 1.376(8) . ? C1K C2K 1.388(8) . ? C2K C3K 1.394(8) . ? C3K C4K 1.376(9) . ? C4K C5K 1.370(10) . ? C5K C6K 1.395(8) . ? C1L C2L 1.389(8) . ? C1L C6L 1.389(8) . ? C2L C3L 1.389(9) . ? C3L C4L 1.350(10) . ? C4L C5L 1.380(10) . ? C5L C6L 1.383(8) . ? C1M C6M 1.387(8) . ? C1M C2M 1.389(8) . ? C2M C3M 1.391(9) . ? C3M C4M 1.382(10) . ? C4M C5M 1.384(10) . ? C5M C6M 1.384(9) . ? P5 F4 1.489(8) . ? P5 F3 1.509(8) . ? P5 F2 1.555(9) . ? P5 F5 1.561(8) . ? P5 F6 1.581(8) . ? P5 F1 1.643(10) . ? P6 F8 1.460(9) . ? P6 F11 1.499(7) . ? P6 F7 1.500(8) . ? P6 F12 1.564(7) . ? P6 F9 1.593(6) . ? P6 F10 1.613(9) . ? C2S Cl2A 1.569(15) . ? C2S Cl2B 1.790(16) . ? Cl1B C1S 1.522(18) . ? Cl1A C1S 1.69(2) . ? C1X O1X 1.549(16) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Pt1 P2 97.69(5) . . ? P1 Pt1 S1 94.18(5) . . ? P2 Pt1 S1 167.76(5) . . ? P1 Pt1 S2 175.42(5) . . ? P2 Pt1 S2 86.14(5) . . ? S1 Pt1 S2 81.88(4) . . ? P3 Pt2 P4 96.37(5) . . ? P3 Pt2 S2 94.36(5) . . ? P4 Pt2 S2 167.85(5) . . ? P3 Pt2 S1 176.43(4) . . ? P4 Pt2 S1 87.20(5) . . ? S2 Pt2 S1 82.07(4) . . ? C1 S1 Pt1 103.5(2) . . ? C1 S1 Pt2 109.21(19) . . ? Pt1 S1 Pt2 90.42(4) . . ? C11 S2 Pt2 109.1(2) . . ? C11 S2 Pt1 110.97(19) . . ? Pt2 S2 Pt1 90.04(4) . . ? C1B P1 C1C 109.5(3) . . ? C1B P1 C1A 103.4(3) . . ? C1C P1 C1A 100.4(3) . . ? C1B P1 Pt1 109.31(18) . . ? C1C P1 Pt1 116.21(19) . . ? C1A P1 Pt1 117.04(17) . . ? C1E P2 C1F 107.1(3) . . ? C1E P2 C1D 102.9(3) . . ? C1F P2 C1D 104.9(3) . . ? C1E P2 Pt1 109.6(2) . . ? C1F P2 Pt1 108.2(2) . . ? C1D P2 Pt1 123.1(2) . . ? C1H P3 C1I 112.2(3) . . ? C1H P3 C1G 104.3(3) . . ? C1I P3 C1G 99.4(3) . . ? C1H P3 Pt2 108.51(19) . . ? C1I P3 Pt2 115.62(19) . . ? C1G P3 Pt2 116.14(18) . . ? C1L P4 C1K 103.7(2) . . ? C1L P4 C1M 108.1(3) . . ? C1K P4 C1M 103.3(2) . . ? C1L P4 Pt2 110.11(19) . . ? C1K P4 Pt2 121.28(17) . . ? C1M P4 Pt2 109.52(18) . . ? C10 N1 C3 108.7(7) . . ? C20 N2 C13 109.2(6) . . ? C2 C1 S1 109.0(4) . . ? C4 C2 C1 112.2(6) . . ? C4 C3 N1 110.6(7) . . ? C3 C4 C5 106.0(7) . . ? C3 C4 C2 128.4(7) . . ? C5 C4 C2 125.6(7) . . ? C10 C5 C6 119.2(7) . . ? C10 C5 C4 106.6(7) . . ? C6 C5 C4 134.2(7) . . ? C7 C6 C5 118.9(8) . . ? C8 C7 C6 121.5(9) . . ? C7 C8 C9 121.7(8) . . ? C8 C9 C10 118.5(8) . . ? N1 C10 C5 108.1(7) . . ? N1 C10 C9 131.8(8) . . ? C5 C10 C9 120.1(8) . . ? C12 C11 S2 109.0(4) . . ? C14 C12 C11 114.8(6) . . ? C14 C13 N2 109.6(7) . . ? C13 C14 C15 107.2(6) . . ? C13 C14 C12 129.1(7) . . ? C15 C14 C12 123.7(7) . . ? C16 C15 C20 117.8(7) . . ? C16 C15 C14 135.7(7) . . ? C20 C15 C14 106.5(7) . . ? C17 C16 C15 119.5(8) . . ? C16 C17 C18 122.7(10) . . ? C19 C18 C17 119.7(8) . . ? C18 C19 C20 118.7(7) . . ? N2 C20 C19 131.1(7) . . ? N2 C20 C15 107.4(6) . . ? C19 C20 C15 121.5(8) . . ? C6A C1A C2A 119.2(5) . . ? C6A C1A P1 122.1(4) . . ? C2A C1A P1 118.6(4) . . ? C1A C2A C3A 120.2(6) . . ? C4A C3A C2A 120.3(6) . . ? C3A C4A C5A 119.7(6) . . ? C4A C5A C6A 120.3(6) . . ? C1A C6A C5A 120.2(6) . . ? C2B C1B C6B 119.7(5) . . ? C2B C1B P1 123.6(4) . . ? C6B C1B P1 116.6(4) . . ? C1B C2B C3B 119.0(6) . . ? C4B C3B C2B 121.5(6) . . ? C3B C4B C5B 120.0(6) . . ? C4B C5B C6B 119.5(6) . . ? C1B C6B C5B 120.2(6) . . ? C6C C1C C2C 119.1(6) . . ? C6C C1C P1 120.8(4) . . ? C2C C1C P1 120.1(5) . . ? C3C C2C C1C 119.7(6) . . ? C2C C3C C4C 120.1(7) . . ? C5C C4C C3C 119.7(7) . . ? C4C C5C C6C 120.8(7) . . ? C5C C6C C1C 120.5(6) . . ? C6D C1D C2D 120.4(7) . . ? C6D C1D P2 119.7(6) . . ? C2D C1D P2 119.8(6) . . ? C3D C2D C1D 119.9(10) . . ? C4D C3D C2D 118.9(12) . . ? C3D C4D C5D 122.0(10) . . ? C4D C5D C6D 119.1(11) . . ? C1D C6D C5D 119.6(10) . . ? C2E C1E C6E 119.0(6) . . ? C2E C1E P2 120.8(5) . . ? C6E C1E P2 120.1(4) . . ? C1E C2E C3E 119.8(7) . . ? C4E C3E C2E 120.1(7) . . ? C5E C4E C3E 120.8(7) . . ? C4E C5E C6E 119.8(7) . . ? C1E C6E C5E 120.4(6) . . ? C2F C1F C6F 118.8(7) . . ? C2F C1F P2 122.4(5) . . ? C6F C1F P2 118.7(5) . . ? C1F C2F C3F 121.5(8) . . ? C2F C3F C4F 118.5(9) . . ? C5F C4F C3F 121.3(8) . . ? C4F C5F C6F 119.1(9) . . ? C5F C6F C1F 120.8(8) . . ? C6G C1G C2G 120.1(6) . . ? C6G C1G P3 121.5(5) . . ? C2G C1G P3 118.3(4) . . ? C1G C2G C3G 120.3(6) . . ? C4G C3G C2G 119.2(7) . . ? C3G C4G C5G 121.2(7) . . ? C4G C5G C6G 119.4(7) . . ? C1G C6G C5G 119.8(7) . . ? C6H C1H C2H 119.5(5) . . ? C6H C1H P3 115.8(4) . . ? C2H C1H P3 124.7(5) . . ? C3H C2H C1H 117.8(6) . . ? C4H C3H C2H 122.0(6) . . ? C3H C4H C5H 120.8(6) . . ? C4H C5H C6H 119.5(7) . . ? C5H C6H C1H 120.4(6) . . ? C2I C1I C6I 118.5(6) . . ? C2I C1I P3 120.4(4) . . ? C6I C1I P3 120.6(5) . . ? C1I C2I C3I 120.4(6) . . ? C4I C3I C2I 119.8(7) . . ? C5I C4I C3I 120.4(7) . . ? C4I C5I C6I 120.5(7) . . ? C5I C6I C1I 120.3(7) . . ? C6K C1K C2K 119.5(5) . . ? C6K C1K P4 121.6(4) . . ? C2K C1K P4 118.8(4) . . ? C1K C2K C3K 120.7(6) . . ? C4K C3K C2K 118.9(6) . . ? C5K C4K C3K 121.0(6) . . ? C4K C5K C6K 120.1(6) . . ? C1K C6K C5K 119.9(6) . . ? C2L C1L C6L 118.7(5) . . ? C2L C1L P4 120.4(4) . . ? C6L C1L P4 120.7(4) . . ? C3L C2L C1L 120.4(6) . . ? C4L C3L C2L 119.9(6) . . ? C3L C4L C5L 121.1(6) . . ? C4L C5L C6L 119.5(6) . . ? C5L C6L C1L 120.3(6) . . ? C6M C1M C2M 120.6(5) . . ? C6M C1M P4 117.7(4) . . ? C2M C1M P4 121.6(5) . . ? C1M C2M C3M 119.3(6) . . ? C4M C3M C2M 120.3(6) . . ? C3M C4M C5M 119.8(6) . . ? C6M C5M C4M 120.6(6) . . ? C5M C6M C1M 119.3(6) . . ? F4 P5 F3 97.2(7) . . ? F4 P5 F2 166.9(7) . . ? F3 P5 F2 95.0(7) . . ? F4 P5 F5 91.1(6) . . ? F3 P5 F5 92.5(5) . . ? F2 P5 F5 93.2(6) . . ? F4 P5 F6 86.3(5) . . ? F3 P5 F6 90.8(5) . . ? F2 P5 F6 88.7(5) . . ? F5 P5 F6 176.1(6) . . ? F4 P5 F1 84.8(6) . . ? F3 P5 F1 178.0(7) . . ? F2 P5 F1 83.0(6) . . ? F5 P5 F1 87.2(5) . . ? F6 P5 F1 89.6(5) . . ? F8 P6 F11 98.6(9) . . ? F8 P6 F7 91.8(8) . . ? F11 P6 F7 91.3(6) . . ? F8 P6 F12 91.4(8) . . ? F11 P6 F12 170.0(6) . . ? F7 P6 F12 89.2(5) . . ? F8 P6 F9 90.4(6) . . ? F11 P6 F9 91.6(5) . . ? F7 P6 F9 176.1(6) . . ? F12 P6 F9 87.5(4) . . ? F8 P6 F10 171.2(7) . . ? F11 P6 F10 83.9(6) . . ? F7 P6 F10 96.7(8) . . ? F12 P6 F10 86.1(4) . . ? F9 P6 F10 81.0(4) . . ? Cl2A C2S Cl2B 111.6(11) . . ? Cl1B C1S Cl1A 119.9(14) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 2.942 _refine_diff_density_min -1.451 _refine_diff_density_rms 0.162 # Attachment '3a.B707526J_revised_cif.cif' data_4234 _database_code_depnum_ccdc_archive 'CCDC 647936' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C75 H64 F6 N P5 Pt2 S2' _chemical_formula_weight 1702.42 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' 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' N N 0.0061 0.0033 '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 Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 23.038(3) _cell_length_b 12.9432(17) _cell_length_c 23.952(3) _cell_angle_alpha 90.00 _cell_angle_beta 110.173(3) _cell_angle_gamma 90.00 _cell_volume 6704.0(16) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 987 _cell_measurement_theta_min 3.09 _cell_measurement_theta_max 22.34 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.687 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3352 _exptl_absorpt_coefficient_mu 4.412 _exptl_absorpt_correction_type 'Sadabs, (Sheldrick 2001)' _exptl_absorpt_correction_T_min 0.2996 _exptl_absorpt_correction_T_max 0.5039 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 46800 _diffrn_reflns_av_R_equivalents 0.0584 _diffrn_reflns_av_sigmaI/netI 0.0714 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 0.94 _diffrn_reflns_theta_max 27.50 _reflns_number_total 15395 _reflns_number_gt 9439 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment contr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15395 _refine_ls_number_parameters 907 _refine_ls_number_restraints 82 _refine_ls_R_factor_all 0.0883 _refine_ls_R_factor_gt 0.0443 _refine_ls_wR_factor_ref 0.1107 _refine_ls_wR_factor_gt 0.0959 _refine_ls_goodness_of_fit_ref 0.962 _refine_ls_restrained_S_all 0.966 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.308157(9) 0.689746(16) 0.560653(10) 0.03468(7) Uani 1 1 d . . . Pt2 Pt 0.162118(10) 0.688675(18) 0.470727(11) 0.04210(8) Uani 1 1 d . . . S1 S 0.21455(7) 0.74261(14) 0.56910(8) 0.0503(4) Uani 1 1 d U A . S2 S 0.2449(2) 0.5734(4) 0.48753(19) 0.0406(10) Uani 0.60 1 d P A 1 P1 P 0.36340(7) 0.81932(11) 0.62021(7) 0.0351(3) Uani 1 1 d D A . P2 P 0.38790(7) 0.61398(11) 0.53809(7) 0.0380(4) Uani 1 1 d . A . P3 P 0.12800(7) 0.62729(12) 0.37526(8) 0.0455(4) Uani 1 1 d . A . P4 P 0.09508(7) 0.82201(13) 0.46722(8) 0.0483(4) Uani 1 1 d . A . C1 C 0.1971(6) 0.6338(10) 0.6130(5) 0.069(3) Uani 0.60 1 d PDU A 1 H1A H 0.2271 0.6396 0.6534 0.082 Uiso 0.60 1 calc PR A 1 H1B H 0.1565 0.6488 0.6156 0.082 Uiso 0.60 1 calc PR A 1 C2 C 0.1961(6) 0.5180(10) 0.5953(6) 0.077(4) Uani 0.60 1 d PDU A 1 H2M H 0.2307 0.5049 0.5814 0.092 Uiso 0.60 1 calc PR A 1 H2N H 0.2024 0.4755 0.6308 0.092 Uiso 0.60 1 calc PR A 1 C3 C 0.1376(7) 0.4845(12) 0.5481(6) 0.080(4) Uani 0.60 1 d PDU A 1 N1 N 0.0935(8) 0.4616(13) 0.5147(9) 0.088(6) Uani 0.60 1 d PDU A 1 C1X C 0.2244(7) 0.4964(12) 0.5699(8) 0.054(5) Uani 0.40 1 d PDU A 2 H1XA H 0.2644 0.4765 0.5992 0.064 Uiso 0.40 1 calc PR A 2 H1XB H 0.2051 0.5451 0.5895 0.064 Uiso 0.40 1 calc PR A 2 C2X C 0.1841(8) 0.4007(11) 0.5535(9) 0.074(6) Uani 0.40 1 d PDU A 2 H2XA H 0.2000 0.3562 0.5290 0.089 Uiso 0.40 1 calc PR A 2 H2XB H 0.1885 0.3627 0.5901 0.089 Uiso 0.40 1 calc PR A 2 C3X C 0.1192(9) 0.4178(19) 0.5221(14) 0.074(9) Uani 0.40 1 d PDU A 2 N1X N 0.0703(8) 0.4356(19) 0.4986(14) 0.117(10) Uani 0.40 1 d PDU A 2 S2X S 0.2387(3) 0.5625(6) 0.5109(3) 0.0371(13) Uani 0.40 1 d PU A 2 C1A C 0.3220(3) 0.9087(5) 0.6527(3) 0.0447(15) Uani 1 1 d . . . C2A C 0.3098(3) 0.8807(6) 0.7026(4) 0.066(2) Uani 1 1 d . A . H2A H 0.3209 0.8144 0.7188 0.079 Uiso 1 1 calc R . . C3A C 0.2813(4) 0.9494(7) 0.7293(4) 0.078(2) Uani 1 1 d . . . H3A H 0.2738 0.9298 0.7640 0.094 Uiso 1 1 calc R A . C4A C 0.2642(4) 1.0447(7) 0.7057(4) 0.081(3) Uani 1 1 d . A . H4A H 0.2449 1.0911 0.7240 0.097 Uiso 1 1 calc R . . C5A C 0.2751(5) 1.0724(8) 0.6556(5) 0.119(4) Uani 1 1 d . . . H5A H 0.2623 1.1377 0.6386 0.143 Uiso 1 1 calc R A . C6A C 0.3051(3) 1.0056(6) 0.6291(3) 0.084(3) Uani 1 1 d . A . H6A H 0.3137 1.0265 0.5952 0.100 Uiso 1 1 calc R . . C1B C 0.4232(3) 0.7830(6) 0.6889(3) 0.0374(19) Uani 0.50 1 d PRD A 1 C2B C 0.4295(3) 0.6783(6) 0.7024(3) 0.046(6) Uani 0.50 1 d PR A 1 H2B H 0.4033 0.6290 0.6772 0.056 Uiso 0.50 1 calc PR B 1 C3B C 0.4765(8) 0.6490(14) 0.7554(9) 0.062(6) Uani 0.50 1 d P A 1 H3B H 0.4792 0.5794 0.7672 0.074 Uiso 0.50 1 calc PR A 1 C4B C 0.5136(15) 0.7097(17) 0.7866(12) 0.058(8) Uani 0.50 1 d P A 1 H4B H 0.5453 0.6849 0.8203 0.069 Uiso 0.50 1 calc PR A 1 C5B C 0.5108(7) 0.8176(13) 0.7737(7) 0.051(4) Uani 0.50 1 d P A 1 H5B H 0.5411 0.8627 0.7978 0.061 Uiso 0.50 1 calc PR A 1 C6B C 0.4651(6) 0.8534(11) 0.7275(6) 0.038(3) Uani 0.50 1 d P A 1 H6B H 0.4603 0.9248 0.7205 0.046 Uiso 0.50 1 calc PR A 1 C1Q C 0.4244(6) 0.7627(12) 0.6834(6) 0.0374(19) Uani 0.50 1 d PD A 2 C2Q C 0.4102(9) 0.6698(13) 0.7083(8) 0.048(5) Uani 0.50 1 d P A 2 H2Q H 0.3707 0.6405 0.6907 0.058 Uiso 0.50 1 calc PR A 2 C3Q C 0.4511(8) 0.6217(13) 0.7563(9) 0.051(5) Uani 0.50 1 d P A 2 H3Q H 0.4402 0.5585 0.7692 0.061 Uiso 0.50 1 calc PR A 2 C4Q C 0.5110(15) 0.666(2) 0.7878(17) 0.074(9) Uani 0.50 1 d P A 2 H4Q H 0.5400 0.6336 0.8209 0.089 Uiso 0.50 1 calc PR A 2 C5Q C 0.5218(8) 0.7549(17) 0.7666(10) 0.058(5) Uani 0.50 1 d P A 2 H5Q H 0.5591 0.7885 0.7877 0.070 Uiso 0.50 1 calc PR A 2 C6Q C 0.4810(7) 0.8058(13) 0.7131(8) 0.060(4) Uani 0.50 1 d P A 2 H6Q H 0.4932 0.8672 0.6993 0.072 Uiso 0.50 1 calc PR A 2 C1C C 0.3953(3) 0.9068(4) 0.5785(3) 0.0410(15) Uani 1 1 d . . . C2C C 0.4441(4) 0.9726(6) 0.6030(4) 0.087(3) Uani 1 1 d . A . H2C H 0.4646 0.9723 0.6444 0.104 Uiso 1 1 calc R . . C3C C 0.4638(4) 1.0399(7) 0.5678(5) 0.098(3) Uani 1 1 d . . . H3C H 0.4976 1.0839 0.5856 0.117 Uiso 1 1 calc R A . C4C C 0.4353(4) 1.0422(6) 0.5094(5) 0.085(3) Uani 1 1 d . A . H4C H 0.4481 1.0895 0.4862 0.102 Uiso 1 1 calc R . . C5C C 0.3883(4) 0.9776(6) 0.4831(4) 0.076(2) Uani 1 1 d . . . H5C H 0.3692 0.9782 0.4415 0.091 Uiso 1 1 calc R A . C6C C 0.3679(3) 0.9095(5) 0.5175(3) 0.0584(19) Uani 1 1 d . A . H6C H 0.3348 0.8646 0.4987 0.070 Uiso 1 1 calc R . . C1D C 0.3758(2) 0.4742(4) 0.5333(3) 0.0397(14) Uani 1 1 d . . . C2D C 0.3624(3) 0.4261(5) 0.5796(3) 0.0515(17) Uani 1 1 d . A . H2D H 0.3598 0.4664 0.6113 0.062 Uiso 1 1 calc R . . C3D C 0.3530(3) 0.3220(5) 0.5799(4) 0.060(2) Uani 1 1 d . . . H3D H 0.3445 0.2905 0.6117 0.072 Uiso 1 1 calc R A . C4D C 0.3560(3) 0.2648(6) 0.5334(4) 0.066(2) Uani 1 1 d . A . H4D H 0.3496 0.1931 0.5333 0.080 Uiso 1 1 calc R . . C5D C 0.3683(3) 0.3095(5) 0.4862(4) 0.067(2) Uani 1 1 d . . . H5D H 0.3690 0.2690 0.4539 0.080 Uiso 1 1 calc R A . C6D C 0.3795(3) 0.4152(5) 0.4872(3) 0.0457(16) Uani 1 1 d . A . H6D H 0.3896 0.4462 0.4563 0.055 Uiso 1 1 calc R . . C1E C 0.3914(3) 0.6553(4) 0.4663(3) 0.0439(15) Uani 1 1 d . . . C2E C 0.4458(3) 0.6511(5) 0.4536(3) 0.0519(17) Uani 1 1 d . A . H2E H 0.4814 0.6200 0.4805 0.062 Uiso 1 1 calc R . . C3E C 0.4473(4) 0.6927(6) 0.4015(4) 0.068(2) Uani 1 1 d . . . H3E H 0.4850 0.6930 0.3944 0.082 Uiso 1 1 calc R A . C4E C 0.3968(4) 0.7332(6) 0.3600(4) 0.075(2) Uani 1 1 d . A . H4E H 0.3990 0.7600 0.3243 0.090 Uiso 1 1 calc R . . C5E C 0.3425(4) 0.7345(6) 0.3709(3) 0.070(2) Uani 1 1 d . . . H5E H 0.3067 0.7612 0.3420 0.084 Uiso 1 1 calc R A . C6E C 0.3391(3) 0.6974(5) 0.4234(3) 0.0508(16) Uani 1 1 d . A . H6E H 0.3015 0.7004 0.4305 0.061 Uiso 1 1 calc R . . C1F C 0.4679(3) 0.6263(5) 0.5869(3) 0.0428(15) Uani 1 1 d . . . C2F C 0.4980(3) 0.5501(5) 0.6257(3) 0.0595(19) Uani 1 1 d . A . H2F H 0.4773 0.4877 0.6262 0.071 Uiso 1 1 calc R . . C3F C 0.5582(3) 0.5627(7) 0.6642(3) 0.071(2) Uani 1 1 d . . . H3F H 0.5785 0.5086 0.6896 0.086 Uiso 1 1 calc R A . C4F C 0.5877(3) 0.6544(7) 0.6648(4) 0.075(2) Uani 1 1 d . A . H4F H 0.6283 0.6640 0.6913 0.090 Uiso 1 1 calc R . . C5F C 0.5583(3) 0.7330(6) 0.6269(4) 0.073(2) Uani 1 1 d . . . H5F H 0.5787 0.7961 0.6273 0.088 Uiso 1 1 calc R A . C6F C 0.4997(3) 0.7187(5) 0.5890(3) 0.0564(19) Uani 1 1 d . A . H6F H 0.4798 0.7728 0.5633 0.068 Uiso 1 1 calc R . . C1G C 0.0445(3) 0.6105(4) 0.3383(3) 0.0457(16) Uani 1 1 d . . . C2G C 0.0095(3) 0.5867(5) 0.3728(4) 0.0590(19) Uani 1 1 d . A . H2G H 0.0278 0.5816 0.4144 0.071 Uiso 1 1 calc R . . C3G C -0.0534(3) 0.5702(6) 0.3453(4) 0.074(2) Uani 1 1 d . . . H3G H -0.0776 0.5552 0.3688 0.088 Uiso 1 1 calc R A . C4G C -0.0810(3) 0.5749(6) 0.2856(4) 0.074(2) Uani 1 1 d . A . H4G H -0.1237 0.5634 0.2680 0.089 Uiso 1 1 calc R . . C5G C -0.0460(4) 0.5967(6) 0.2510(4) 0.077(2) Uani 1 1 d . . . H5G H -0.0644 0.5993 0.2093 0.092 Uiso 1 1 calc R A . C6G C 0.0165(3) 0.6147(6) 0.2779(3) 0.068(2) Uani 1 1 d . A . H6G H 0.0404 0.6302 0.2542 0.082 Uiso 1 1 calc R . . C1H C 0.1568(3) 0.4990(5) 0.3654(3) 0.0417(14) Uani 1 1 d . . . C2H C 0.2150(3) 0.4878(5) 0.3607(3) 0.0549(17) Uani 1 1 d . A . H2H H 0.2399 0.5462 0.3628 0.066 Uiso 1 1 calc R . . C3H C 0.2363(3) 0.3911(6) 0.3530(3) 0.065(2) Uani 1 1 d . . . H3H H 0.2754 0.3843 0.3494 0.077 Uiso 1 1 calc R A . C4H C 0.2006(4) 0.3035(6) 0.3507(4) 0.070(2) Uani 1 1 d . A . H4H H 0.2150 0.2379 0.3449 0.083 Uiso 1 1 calc R . . C5H C 0.1443(4) 0.3144(5) 0.3570(4) 0.068(2) Uani 1 1 d . . . H5H H 0.1202 0.2554 0.3561 0.082 Uiso 1 1 calc R A . C6H C 0.1221(3) 0.4108(5) 0.3646(3) 0.0507(17) Uani 1 1 d . A . H6H H 0.0834 0.4166 0.3694 0.061 Uiso 1 1 calc R . . C1I C 0.1538(3) 0.7072(5) 0.3259(3) 0.0498(17) Uani 1 1 d . . . C2I C 0.1733(3) 0.8080(5) 0.3445(4) 0.0585(19) Uani 1 1 d . A . H2I H 0.1741 0.8312 0.3819 0.070 Uiso 1 1 calc R . . C3I C 0.1916(3) 0.8734(6) 0.3077(4) 0.073(2) Uani 1 1 d . . . H3I H 0.2042 0.9412 0.3201 0.088 Uiso 1 1 calc R A . C4I C 0.1914(3) 0.8404(6) 0.2541(4) 0.076(3) Uani 1 1 d . A . H4I H 0.2031 0.8859 0.2293 0.091 Uiso 1 1 calc R . . C5I C 0.1738(3) 0.7390(6) 0.2348(4) 0.070(2) Uani 1 1 d . . . H5I H 0.1743 0.7155 0.1979 0.085 Uiso 1 1 calc R A . C6I C 0.1555(3) 0.6743(5) 0.2723(4) 0.061(2) Uani 1 1 d . A . H6I H 0.1440 0.6059 0.2603 0.073 Uiso 1 1 calc R . . C1J C 0.1305(3) 0.9491(5) 0.4712(3) 0.0508(17) Uani 1 1 d . . . C2J C 0.1917(3) 0.9588(5) 0.4772(3) 0.064(2) Uani 1 1 d . A . H2J H 0.2158 0.8990 0.4805 0.077 Uiso 1 1 calc R . . C3J C 0.2190(3) 1.0560(6) 0.4786(4) 0.076(2) Uani 1 1 d . . . H3J H 0.2607 1.0616 0.4816 0.091 Uiso 1 1 calc R A . C4J C 0.1839(4) 1.1429(6) 0.4754(4) 0.083(3) Uani 1 1 d . A . H4J H 0.2017 1.2086 0.4768 0.099 Uiso 1 1 calc R . . C5J C 0.1235(4) 1.1347(6) 0.4703(4) 0.076(2) Uani 1 1 d . . . H5J H 0.0999 1.1946 0.4687 0.091 Uiso 1 1 calc R A . C6J C 0.0963(3) 1.0375(5) 0.4673(3) 0.062(2) Uani 1 1 d . A . H6J H 0.0542 1.0325 0.4626 0.075 Uiso 1 1 calc R . . C1K C 0.0712(3) 0.8101(5) 0.5321(3) 0.0516(17) Uani 1 1 d . . . C2K C 0.0763(3) 0.8879(5) 0.5725(3) 0.0598(19) Uani 1 1 d . A . H2K H 0.0933 0.9518 0.5676 0.072 Uiso 1 1 calc R . . C3K C 0.0569(4) 0.8733(6) 0.6202(3) 0.067(2) Uani 1 1 d . . . H3K H 0.0616 0.9265 0.6482 0.080 Uiso 1 1 calc R A . C4K C 0.0306(3) 0.7811(6) 0.6271(4) 0.067(2) Uani 1 1 d . A . H4K H 0.0161 0.7721 0.6590 0.080 Uiso 1 1 calc R . . C5K C 0.0255(3) 0.7035(6) 0.5882(4) 0.068(2) Uani 1 1 d . . . H5K H 0.0085 0.6397 0.5934 0.081 Uiso 1 1 calc R A . C6K C 0.0454(3) 0.7180(6) 0.5404(4) 0.067(2) Uani 1 1 d . A . H6K H 0.0412 0.6639 0.5131 0.080 Uiso 1 1 calc R . . C1L C 0.0219(3) 0.8395(5) 0.4053(3) 0.0536(18) Uani 1 1 d . . . C2L C -0.0349(3) 0.8267(5) 0.4115(4) 0.070(2) Uani 1 1 d . A . H2L H -0.0373 0.8092 0.4487 0.084 Uiso 1 1 calc R . . C3L C -0.0882(3) 0.8395(6) 0.3630(5) 0.086(3) Uani 1 1 d . . . H3L H -0.1266 0.8319 0.3681 0.103 Uiso 1 1 calc R A . C4L C -0.0872(4) 0.8628(6) 0.3077(4) 0.084(3) Uani 1 1 d . A . H4L H -0.1239 0.8689 0.2748 0.101 Uiso 1 1 calc R . . C5L C -0.0298(4) 0.8770(6) 0.3022(4) 0.078(2) Uani 1 1 d . . . H5L H -0.0272 0.8941 0.2650 0.094 Uiso 1 1 calc R A . C6L C 0.0233(3) 0.8662(6) 0.3508(4) 0.068(2) Uani 1 1 d . A . H6L H 0.0617 0.8776 0.3462 0.081 Uiso 1 1 calc R . . P5 P 0.30930(15) 0.4198(3) 0.75698(16) 0.1202(12) Uani 1 1 d D . . F1 F 0.2390(2) 0.4297(4) 0.7354(4) 0.154(3) Uani 1 1 d D . . F2 F 0.3820(3) 0.4197(6) 0.7843(4) 0.204(4) Uani 1 1 d D . . F3 F 0.3075(7) 0.3457(9) 0.7089(6) 0.313(8) Uani 1 1 d D . . F4 F 0.3042(4) 0.3167(8) 0.7868(6) 0.260(7) Uani 1 1 d D . . F5 F 0.3128(4) 0.4815(14) 0.8093(6) 0.376(11) Uani 1 1 d D . . F6 F 0.3125(4) 0.5039(8) 0.7168(5) 0.264(6) Uani 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02172(11) 0.03155(13) 0.04439(15) 0.00051(10) 0.00324(10) -0.00002(9) Pt2 0.02148(12) 0.03994(15) 0.05847(18) 0.00319(11) 0.00561(11) 0.00121(10) S1 0.0264(8) 0.0678(12) 0.0537(11) 0.0043(8) 0.0098(8) 0.0066(7) S2 0.0257(16) 0.0381(19) 0.050(3) -0.007(2) 0.0026(18) -0.0014(12) P1 0.0285(8) 0.0348(8) 0.0381(9) -0.0008(6) 0.0064(7) -0.0013(6) P2 0.0239(8) 0.0332(8) 0.0499(10) -0.0034(7) 0.0038(7) 0.0006(6) P3 0.0257(8) 0.0431(10) 0.0581(12) 0.0027(8) 0.0023(8) -0.0050(7) P4 0.0290(9) 0.0502(11) 0.0610(12) 0.0042(8) 0.0097(8) 0.0077(7) C1 0.051(7) 0.099(9) 0.054(8) -0.009(7) 0.018(6) 0.003(7) C2 0.056(8) 0.091(10) 0.075(10) 0.021(7) 0.012(7) -0.012(7) C3 0.096(11) 0.075(9) 0.068(10) 0.000(7) 0.027(8) -0.009(8) N1 0.090(12) 0.088(13) 0.074(12) -0.016(10) 0.013(11) -0.046(11) C1X 0.031(8) 0.050(9) 0.079(12) 0.011(8) 0.018(8) -0.002(7) C2X 0.079(12) 0.037(9) 0.107(14) 0.000(9) 0.034(11) -0.002(9) C3X 0.081(15) 0.061(14) 0.073(14) -0.020(12) 0.016(12) -0.044(12) N1X 0.071(14) 0.142(19) 0.110(19) -0.004(14) -0.003(12) -0.084(13) S2X 0.028(2) 0.030(2) 0.049(4) -0.008(3) 0.007(3) -0.0007(18) C1A 0.034(3) 0.051(4) 0.044(4) -0.011(3) 0.007(3) -0.003(3) C2A 0.071(5) 0.059(5) 0.081(6) -0.002(4) 0.041(5) 0.001(4) C3A 0.095(7) 0.076(6) 0.084(7) -0.005(5) 0.059(6) 0.008(5) C4A 0.060(5) 0.104(7) 0.081(7) -0.026(5) 0.027(5) 0.023(5) C5A 0.158(10) 0.119(8) 0.097(8) 0.021(6) 0.064(8) 0.091(7) C6A 0.104(7) 0.090(6) 0.070(6) 0.024(5) 0.047(5) 0.054(5) C1B 0.028(3) 0.044(5) 0.033(4) -0.010(3) 0.002(3) 0.005(3) C2B 0.040(10) 0.062(13) 0.030(9) -0.018(8) 0.003(7) -0.003(8) C3B 0.040(12) 0.042(11) 0.057(11) 0.006(8) -0.042(10) -0.009(8) C4B 0.079(16) 0.044(18) 0.036(11) 0.026(11) 0.002(10) 0.048(16) C5B 0.033(8) 0.059(11) 0.048(9) -0.018(8) -0.002(7) -0.007(7) C6B 0.028(7) 0.035(8) 0.040(8) -0.019(6) -0.004(6) -0.013(6) C1Q 0.028(3) 0.044(5) 0.033(4) -0.010(3) 0.002(3) 0.005(3) C2Q 0.050(10) 0.050(10) 0.045(10) 0.024(7) 0.017(8) 0.022(7) C3Q 0.047(11) 0.030(9) 0.065(11) -0.017(8) 0.004(10) -0.011(7) C4Q 0.045(12) 0.064(19) 0.097(19) 0.038(18) 0.005(11) 0.040(15) C5Q 0.026(8) 0.057(16) 0.063(15) 0.004(11) -0.020(8) 0.007(9) C6Q 0.043(10) 0.070(13) 0.052(11) 0.000(9) -0.002(7) -0.012(8) C1C 0.033(3) 0.034(3) 0.055(4) 0.002(3) 0.014(3) 0.004(2) C2C 0.077(6) 0.071(6) 0.091(7) 0.017(5) 0.002(5) -0.036(5) C3C 0.068(6) 0.078(6) 0.132(9) 0.037(6) 0.015(6) -0.030(5) C4C 0.090(7) 0.042(5) 0.155(10) 0.029(6) 0.084(7) 0.018(5) C5C 0.121(8) 0.054(5) 0.074(6) 0.013(4) 0.058(6) 0.012(5) C6C 0.073(5) 0.040(4) 0.058(5) -0.001(3) 0.018(4) -0.005(3) C1D 0.021(3) 0.041(3) 0.052(4) -0.003(3) 0.006(3) 0.004(2) C2D 0.040(4) 0.047(4) 0.066(5) 0.001(3) 0.016(3) 0.002(3) C3D 0.051(4) 0.049(5) 0.077(6) 0.016(4) 0.017(4) 0.001(3) C4D 0.046(4) 0.038(4) 0.105(7) 0.008(4) 0.013(4) -0.006(3) C5D 0.058(5) 0.046(4) 0.092(6) -0.020(4) 0.020(4) -0.002(4) C6D 0.037(4) 0.044(4) 0.056(4) -0.009(3) 0.016(3) -0.003(3) C1E 0.035(3) 0.037(3) 0.050(4) -0.001(3) 0.002(3) -0.004(3) C2E 0.039(4) 0.060(4) 0.055(5) 0.007(3) 0.014(3) 0.005(3) C3E 0.054(5) 0.086(6) 0.066(6) 0.005(4) 0.022(4) -0.011(4) C4E 0.072(6) 0.089(6) 0.053(5) 0.014(4) 0.010(5) -0.013(5) C5E 0.063(5) 0.078(5) 0.053(5) 0.010(4) 0.000(4) -0.006(4) C6E 0.041(4) 0.058(4) 0.046(4) -0.005(3) 0.006(3) -0.005(3) C1F 0.030(3) 0.044(4) 0.050(4) -0.015(3) 0.008(3) 0.002(3) C2F 0.031(4) 0.068(5) 0.061(5) 0.012(4) -0.008(3) 0.001(3) C3F 0.038(4) 0.093(6) 0.068(6) 0.010(4) -0.003(4) 0.005(4) C4F 0.030(4) 0.108(7) 0.074(6) -0.034(5) 0.001(4) 0.008(4) C5F 0.036(4) 0.068(5) 0.105(7) -0.043(5) 0.011(4) -0.005(4) C6F 0.030(3) 0.047(4) 0.087(6) -0.023(3) 0.013(4) -0.001(3) C1G 0.024(3) 0.045(4) 0.056(4) -0.002(3) -0.002(3) -0.009(3) C2G 0.038(4) 0.061(5) 0.074(5) -0.007(4) 0.014(4) -0.013(3) C3G 0.041(4) 0.084(6) 0.097(7) -0.013(5) 0.026(5) -0.014(4) C4G 0.032(4) 0.065(5) 0.106(8) -0.016(5) -0.003(5) -0.007(4) C5G 0.050(5) 0.075(6) 0.079(6) 0.002(4) -0.011(4) -0.015(4) C6G 0.044(4) 0.081(6) 0.066(6) 0.011(4) 0.002(4) -0.012(4) C1H 0.032(3) 0.047(4) 0.040(4) 0.001(3) 0.004(3) 0.001(3) C2H 0.036(4) 0.063(5) 0.060(5) 0.007(3) 0.010(3) 0.003(3) C3H 0.056(5) 0.074(5) 0.064(5) 0.003(4) 0.022(4) 0.019(4) C4H 0.075(6) 0.058(5) 0.066(5) 0.005(4) 0.014(4) 0.020(4) C5H 0.072(6) 0.050(5) 0.074(6) 0.001(4) 0.014(4) -0.010(4) C6H 0.044(4) 0.044(4) 0.060(5) 0.003(3) 0.013(3) -0.003(3) C1I 0.031(3) 0.050(4) 0.058(5) 0.010(3) 0.002(3) -0.002(3) C2I 0.040(4) 0.045(4) 0.080(5) 0.015(4) 0.006(4) 0.004(3) C3I 0.056(5) 0.053(5) 0.092(7) 0.013(5) 0.001(5) -0.007(4) C4I 0.049(5) 0.070(6) 0.091(7) 0.038(5) 0.004(5) -0.012(4) C5I 0.063(5) 0.081(6) 0.067(6) 0.020(4) 0.022(4) -0.009(4) C6I 0.052(4) 0.051(4) 0.073(6) 0.013(4) 0.012(4) -0.012(3) C1J 0.036(4) 0.050(4) 0.059(5) 0.008(3) 0.007(3) 0.010(3) C2J 0.044(4) 0.057(5) 0.078(6) 0.004(4) 0.003(4) 0.009(3) C3J 0.047(4) 0.065(5) 0.102(7) 0.023(5) 0.008(4) 0.001(4) C4J 0.061(5) 0.051(5) 0.114(8) 0.016(4) 0.001(5) 0.002(4) C5J 0.072(6) 0.054(5) 0.098(7) 0.021(4) 0.026(5) 0.013(4) C6J 0.043(4) 0.060(5) 0.074(6) 0.015(4) 0.008(4) 0.012(3) C1K 0.031(3) 0.054(4) 0.070(5) 0.004(4) 0.016(3) 0.012(3) C2K 0.055(5) 0.051(4) 0.060(5) 0.008(4) 0.003(4) 0.008(3) C3K 0.076(6) 0.069(5) 0.050(5) -0.003(4) 0.013(4) 0.009(4) C4K 0.054(5) 0.081(6) 0.064(6) 0.009(4) 0.020(4) 0.014(4) C5K 0.055(5) 0.060(5) 0.093(7) 0.004(4) 0.033(5) 0.008(4) C6K 0.062(5) 0.064(5) 0.086(6) -0.002(4) 0.040(5) 0.010(4) C1L 0.031(4) 0.050(4) 0.071(5) -0.002(3) 0.006(3) 0.013(3) C2L 0.043(4) 0.072(5) 0.087(6) -0.005(4) 0.012(4) 0.010(4) C3L 0.027(4) 0.083(6) 0.119(9) -0.012(5) -0.011(5) 0.011(4) C4L 0.059(6) 0.079(6) 0.074(7) -0.025(5) -0.028(5) 0.027(4) C5L 0.062(6) 0.081(6) 0.072(6) -0.004(4) 0.000(5) 0.030(4) C6L 0.051(5) 0.072(5) 0.072(6) 0.006(4) 0.010(4) 0.025(4) P5 0.112(2) 0.126(3) 0.137(3) 0.056(2) 0.061(2) 0.083(2) F1 0.070(4) 0.107(4) 0.261(9) 0.001(5) 0.025(5) 0.037(3) F2 0.142(7) 0.207(8) 0.259(11) 0.117(7) 0.064(7) 0.097(6) F3 0.46(2) 0.173(9) 0.375(19) -0.092(11) 0.226(18) 0.029(11) F4 0.162(8) 0.309(13) 0.335(15) 0.198(12) 0.121(9) 0.136(8) F5 0.143(8) 0.62(3) 0.294(15) -0.299(17) -0.012(9) 0.107(11) F6 0.133(7) 0.285(11) 0.299(13) 0.214(11) -0.020(7) -0.018(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P1 2.2837(15) . ? Pt1 P2 2.3050(15) . ? Pt1 S2X 2.319(7) . ? Pt1 S1 2.3367(15) . ? Pt1 S2 2.387(5) . ? Pt2 P3 2.2886(18) . ? Pt2 P4 2.2981(16) . ? Pt2 S2 2.345(5) . ? Pt2 S2X 2.352(7) . ? Pt2 S1 2.3527(18) . ? S1 C1 1.881(13) . ? P1 C1B 1.806(7) . ? P1 C1C 1.823(6) . ? P1 C1Q 1.827(11) . ? P1 C1A 1.835(6) . ? P2 C1F 1.818(6) . ? P2 C1D 1.828(6) . ? P2 C1E 1.829(7) . ? P3 C1I 1.818(7) . ? P3 C1G 1.832(6) . ? P3 C1H 1.834(6) . ? P4 C1K 1.825(7) . ? P4 C1J 1.825(7) . ? P4 C1L 1.835(7) . ? C1 C2 1.556(13) . ? C2 C3 1.493(14) . ? C3 N1 1.095(9) . ? C1X C2X 1.517(15) . ? C1X S2X 1.777(18) . ? C2X C3X 1.440(16) . ? C3X N1X 1.096(10) . ? C1A C2A 1.365(9) . ? C1A C6A 1.376(9) . ? C2A C3A 1.387(10) . ? C3A C4A 1.357(11) . ? C4A C5A 1.358(12) . ? C5A C6A 1.388(10) . ? C1B C2B 1.3900 . ? C1B C6B 1.414(15) . ? C2B C3B 1.407(19) . ? C3B C4B 1.21(3) . ? C4B C5B 1.43(2) . ? C5B C6B 1.32(2) . ? C1Q C6Q 1.37(2) . ? C1Q C2Q 1.43(2) . ? C2Q C3Q 1.36(2) . ? C3Q C4Q 1.44(4) . ? C4Q C5Q 1.32(3) . ? C5Q C6Q 1.46(2) . ? C1C C2C 1.370(9) . ? C1C C6C 1.379(9) . ? C2C C3C 1.394(11) . ? C3C C4C 1.325(12) . ? C4C C5C 1.340(11) . ? C5C C6C 1.394(10) . ? C1D C6D 1.369(8) . ? C1D C2D 1.395(9) . ? C2D C3D 1.366(8) . ? C3D C4D 1.359(10) . ? C4D C5D 1.384(11) . ? C5D C6D 1.391(8) . ? C1E C2E 1.390(8) . ? C1E C6E 1.397(8) . ? C2E C3E 1.370(10) . ? C3E C4E 1.348(10) . ? C4E C5E 1.365(10) . ? C5E C6E 1.373(10) . ? C1F C2F 1.369(8) . ? C1F C6F 1.394(8) . ? C2F C3F 1.384(9) . ? C3F C4F 1.367(10) . ? C4F C5F 1.377(11) . ? C5F C6F 1.355(9) . ? C1G C6G 1.365(9) . ? C1G C2G 1.376(9) . ? C2G C3G 1.385(9) . ? C3G C4G 1.351(11) . ? C4G C5G 1.369(11) . ? C5G C6G 1.380(9) . ? C1H C2H 1.390(8) . ? C1H C6H 1.391(8) . ? C2H C3H 1.380(9) . ? C3H C4H 1.389(10) . ? C4H C5H 1.363(11) . ? C5H C6H 1.385(9) . ? C1I C6I 1.366(10) . ? C1I C2I 1.402(8) . ? C2I C3I 1.388(10) . ? C3I C4I 1.352(11) . ? C4I C5I 1.403(11) . ? C5I C6I 1.394(9) . ? C1J C2J 1.372(9) . ? C1J C6J 1.374(8) . ? C2J C3J 1.402(9) . ? C3J C4J 1.372(10) . ? C4J C5J 1.358(10) . ? C5J C6J 1.395(10) . ? C1K C2K 1.374(9) . ? C1K C6K 1.376(9) . ? C2K C3K 1.378(10) . ? C3K C4K 1.373(10) . ? C4K C5K 1.349(10) . ? C5K C6K 1.384(10) . ? C1L C6L 1.362(10) . ? C1L C2L 1.377(9) . ? C2L C3L 1.379(10) . ? C3L C4L 1.365(12) . ? C4L C5L 1.386(11) . ? C5L C6L 1.373(10) . ? P5 F5 1.464(8) . ? P5 F6 1.472(7) . ? P5 F3 1.487(9) . ? P5 F1 1.525(5) . ? P5 F4 1.536(8) . ? P5 F2 1.574(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Pt1 P2 98.12(5) . . ? P1 Pt1 S2X 168.43(15) . . ? P2 Pt1 S2X 92.41(17) . . ? P1 Pt1 S1 93.62(6) . . ? P2 Pt1 S1 168.17(6) . . ? S2X Pt1 S1 76.02(17) . . ? P1 Pt1 S2 171.60(12) . . ? P2 Pt1 S2 83.89(12) . . ? S2X Pt1 S2 15.54(13) . . ? S1 Pt1 S2 84.29(12) . . ? P3 Pt2 P4 103.26(6) . . ? P3 Pt2 S2 85.95(12) . . ? P4 Pt2 S2 168.77(13) . . ? P3 Pt2 S2X 96.80(17) . . ? P4 Pt2 S2X 159.39(16) . . ? S2 Pt2 S2X 15.65(13) . . ? P3 Pt2 S1 169.87(5) . . ? P4 Pt2 S1 85.43(6) . . ? S2 Pt2 S1 84.87(12) . . ? S2X Pt2 S1 75.09(17) . . ? C1 S1 Pt1 102.1(4) . . ? C1 S1 Pt2 101.7(4) . . ? Pt1 S1 Pt2 89.82(6) . . ? Pt2 S2 Pt1 88.80(17) . . ? C1B P1 C1C 109.6(3) . . ? C1B P1 C1Q 9.4(6) . . ? C1C P1 C1Q 111.3(5) . . ? C1B P1 C1A 97.0(3) . . ? C1C P1 C1A 102.0(3) . . ? C1Q P1 C1A 105.3(5) . . ? C1B P1 Pt1 117.6(3) . . ? C1C P1 Pt1 110.9(2) . . ? C1Q P1 Pt1 109.1(5) . . ? C1A P1 Pt1 117.96(19) . . ? C1F P2 C1D 103.1(3) . . ? C1F P2 C1E 102.4(3) . . ? C1D P2 C1E 106.6(3) . . ? C1F P2 Pt1 121.74(19) . . ? C1D P2 Pt1 108.59(19) . . ? C1E P2 Pt1 113.2(2) . . ? C1I P3 C1G 106.0(3) . . ? C1I P3 C1H 102.5(3) . . ? C1G P3 C1H 101.3(3) . . ? C1I P3 Pt2 112.1(2) . . ? C1G P3 Pt2 117.8(2) . . ? C1H P3 Pt2 115.4(2) . . ? C1K P4 C1J 107.0(3) . . ? C1K P4 C1L 103.6(3) . . ? C1J P4 C1L 101.6(3) . . ? C1K P4 Pt2 107.5(2) . . ? C1J P4 Pt2 113.1(2) . . ? C1L P4 Pt2 122.7(2) . . ? C2 C1 S1 123.7(9) . . ? C3 C2 C1 114.3(11) . . ? N1 C3 C2 177(2) . . ? C2X C1X S2X 116.9(14) . . ? C3X C2X C1X 116.2(16) . . ? N1X C3X C2X 177(3) . . ? C1X S2X Pt1 102.5(6) . . ? C1X S2X Pt2 110.0(6) . . ? Pt1 S2X Pt2 90.3(3) . . ? C2A C1A C6A 119.1(6) . . ? C2A C1A P1 119.8(5) . . ? C6A C1A P1 121.0(5) . . ? C1A C2A C3A 120.5(7) . . ? C4A C3A C2A 120.4(8) . . ? C3A C4A C5A 119.5(7) . . ? C4A C5A C6A 120.8(8) . . ? C1A C6A C5A 119.7(7) . . ? C2B C1B C6B 118.9(7) . . ? C2B C1B P1 116.8(3) . . ? C6B C1B P1 124.2(8) . . ? C1B C2B C3B 117.3(8) . . ? C4B C3B C2B 122.8(18) . . ? C3B C4B C5B 122(2) . . ? C6B C5B C4B 119.2(17) . . ? C5B C6B C1B 119.3(13) . . ? C6Q C1Q C2Q 116.1(13) . . ? C6Q C1Q P1 126.1(12) . . ? C2Q C1Q P1 117.5(10) . . ? C3Q C2Q C1Q 123.0(17) . . ? C2Q C3Q C4Q 121.4(19) . . ? C5Q C4Q C3Q 115(2) . . ? C4Q C5Q C6Q 126(2) . . ? C1Q C6Q C5Q 118.8(16) . . ? C2C C1C C6C 116.5(6) . . ? C2C C1C P1 125.3(6) . . ? C6C C1C P1 118.2(5) . . ? C1C C2C C3C 121.3(8) . . ? C4C C3C C2C 120.4(8) . . ? C3C C4C C5C 120.6(8) . . ? C4C C5C C6C 119.9(9) . . ? C1C C6C C5C 121.2(7) . . ? C6D C1D C2D 118.9(6) . . ? C6D C1D P2 123.5(5) . . ? C2D C1D P2 117.6(5) . . ? C3D C2D C1D 121.7(7) . . ? C4D C3D C2D 118.6(7) . . ? C3D C4D C5D 121.7(7) . . ? C4D C5D C6D 119.1(7) . . ? C1D C6D C5D 120.0(7) . . ? C2E C1E C6E 117.9(6) . . ? C2E C1E P2 122.1(5) . . ? C6E C1E P2 119.9(5) . . ? C3E C2E C1E 119.5(6) . . ? C4E C3E C2E 122.5(7) . . ? C3E C4E C5E 118.7(8) . . ? C4E C5E C6E 121.1(7) . . ? C5E C6E C1E 120.2(7) . . ? C2F C1F C6F 117.2(6) . . ? C2F C1F P2 122.5(5) . . ? C6F C1F P2 120.1(5) . . ? C1F C2F C3F 121.6(7) . . ? C4F C3F C2F 119.4(7) . . ? C3F C4F C5F 120.3(7) . . ? C6F C5F C4F 119.4(8) . . ? C5F C6F C1F 122.1(7) . . ? C6G C1G C2G 119.0(6) . . ? C6G C1G P3 122.8(5) . . ? C2G C1G P3 118.1(5) . . ? C1G C2G C3G 118.8(7) . . ? C4G C3G C2G 122.0(8) . . ? C3G C4G C5G 119.3(7) . . ? C4G C5G C6G 119.2(8) . . ? C1G C6G C5G 121.7(8) . . ? C2H C1H C6H 118.7(6) . . ? C2H C1H P3 120.5(5) . . ? C6H C1H P3 120.8(5) . . ? C3H C2H C1H 120.1(6) . . ? C2H C3H C4H 120.9(7) . . ? C5H C4H C3H 118.9(7) . . ? C4H C5H C6H 121.1(7) . . ? C5H C6H C1H 120.2(6) . . ? C6I C1I C2I 118.6(6) . . ? C6I C1I P3 123.8(5) . . ? C2I C1I P3 117.6(6) . . ? C3I C2I C1I 120.0(8) . . ? C4I C3I C2I 120.5(8) . . ? C3I C4I C5I 120.9(7) . . ? C6I C5I C4I 117.9(8) . . ? C1I C6I C5I 122.0(7) . . ? C2J C1J C6J 118.4(6) . . ? C2J C1J P4 120.8(5) . . ? C6J C1J P4 120.8(5) . . ? C1J C2J C3J 121.4(6) . . ? C4J C3J C2J 118.9(7) . . ? C5J C4J C3J 120.5(8) . . ? C4J C5J C6J 120.2(7) . . ? C1J C6J C5J 120.7(7) . . ? C2K C1K C6K 117.9(7) . . ? C2K C1K P4 124.1(6) . . ? C6K C1K P4 118.0(6) . . ? C1K C2K C3K 120.7(7) . . ? C4K C3K C2K 120.1(7) . . ? C5K C4K C3K 120.0(8) . . ? C4K C5K C6K 119.7(7) . . ? C1K C6K C5K 121.4(7) . . ? C6L C1L C2L 118.1(7) . . ? C6L C1L P4 119.2(5) . . ? C2L C1L P4 122.7(6) . . ? C1L C2L C3L 119.9(9) . . ? C4L C3L C2L 122.3(9) . . ? C3L C4L C5L 117.2(8) . . ? C6L C5L C4L 120.4(9) . . ? C1L C6L C5L 121.9(8) . . ? F5 P5 F6 99.0(9) . . ? F5 P5 F3 172.8(10) . . ? F6 P5 F3 88.0(8) . . ? F5 P5 F1 89.0(5) . . ? F6 P5 F1 90.1(4) . . ? F3 P5 F1 92.8(7) . . ? F5 P5 F4 93.8(9) . . ? F6 P5 F4 167.2(9) . . ? F3 P5 F4 79.2(7) . . ? F1 P5 F4 89.4(4) . . ? F5 P5 F2 84.7(6) . . ? F6 P5 F2 89.2(4) . . ? F3 P5 F2 93.6(6) . . ? F1 P5 F2 173.6(6) . . ? F4 P5 F2 92.7(4) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.790 _refine_diff_density_min -0.854 _refine_diff_density_rms 0.130 # Attachment '3b.B707526J_revised_cif.cif' data_6372 _database_code_depnum_ccdc_archive 'CCDC 647937' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C77 H69 F6 O2 P5 Pt2 S2' _chemical_formula_weight 1749.47 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 17.5679(16) _cell_length_b 19.0008(16) _cell_length_c 21.5327(19) _cell_angle_alpha 90.00 _cell_angle_beta 90.508(3) _cell_angle_gamma 90.00 _cell_volume 7187.4(11) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 5961 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 26.84 _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.617 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3456 _exptl_absorpt_coefficient_mu 4.119 _exptl_absorpt_correction_type 'Sadabs, (Sheldrick 2001)' _exptl_absorpt_correction_T_min 0.3036 _exptl_absorpt_correction_T_max 0.6835 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24358 _diffrn_reflns_av_R_equivalents 0.0574 _diffrn_reflns_av_sigmaI/netI 0.0669 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 27.50 _reflns_number_total 8243 _reflns_number_gt 5509 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment contr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8243 _refine_ls_number_parameters 457 _refine_ls_number_restraints 49 _refine_ls_R_factor_all 0.0702 _refine_ls_R_factor_gt 0.0435 _refine_ls_wR_factor_ref 0.1243 _refine_ls_wR_factor_gt 0.1117 _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_restrained_S_all 0.988 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.494544(10) 0.252894(9) 0.330354(9) 0.04068(9) Uani 1 1 d . . . S1 S 0.58687(8) 0.27176(9) 0.25410(7) 0.0524(3) Uani 1 1 d . . . P1 P 0.59322(8) 0.24003(7) 0.40036(8) 0.0470(3) Uani 1 1 d . . . P2 P 0.39391(8) 0.23908(7) 0.39533(7) 0.0419(3) Uani 1 1 d . . . C1 C 0.6077(6) 0.3655(5) 0.2494(5) 0.060(3) Uani 0.50 1 d PDU A -1 H1A H 0.6455 0.3777 0.2814 0.072 Uiso 0.50 1 calc PR A -1 H1B H 0.6297 0.3759 0.2088 0.072 Uiso 0.50 1 calc PR A -1 C2 C 0.5362(6) 0.4108(5) 0.2584(7) 0.079(4) Uani 0.50 1 d PDU A -1 H2A H 0.5259 0.4159 0.3028 0.095 Uiso 0.50 1 calc PR A -1 H2B H 0.4923 0.3877 0.2388 0.095 Uiso 0.50 1 calc PR A -1 C3 C 0.5483(8) 0.4837(6) 0.2292(8) 0.109(6) Uani 0.50 1 d PDU A -1 C4 C 0.5253(17) 0.6112(8) 0.2629(17) 0.186(13) Uani 0.50 1 d PDU A -1 H4A H 0.5624 0.6252 0.2315 0.224 Uiso 0.50 1 calc PR A -1 H4B H 0.5404 0.6331 0.3023 0.224 Uiso 0.50 1 calc PR A -1 C5 C 0.446(2) 0.6387(17) 0.244(3) 0.36(3) Uani 0.50 1 d PDU A -1 H5A H 0.4488 0.6894 0.2382 0.537 Uiso 0.50 1 calc PR A -1 H5B H 0.4100 0.6276 0.2759 0.537 Uiso 0.50 1 calc PR A -1 H5C H 0.4307 0.6167 0.2051 0.537 Uiso 0.50 1 calc PR A -1 O1 O 0.5276(10) 0.5347(6) 0.2700(7) 0.157(7) Uani 0.50 1 d PDU A -1 O2 O 0.5700(9) 0.4977(7) 0.1794(7) 0.157(6) Uani 0.50 1 d PDU A -1 C1A C 0.6595(3) 0.3126(3) 0.3883(3) 0.0604(15) Uani 1 1 d . A . C2A C 0.7331(3) 0.3037(3) 0.3710(3) 0.0642(16) Uani 1 1 d . . . H2A' H 0.7533 0.2579 0.3688 0.077 Uiso 1 1 calc R A . C3A C 0.7790(4) 0.3604(4) 0.3564(3) 0.082(2) Uani 1 1 d . A . H3A H 0.8290 0.3526 0.3427 0.099 Uiso 1 1 calc R . . C4A C 0.7529(5) 0.4269(4) 0.3617(5) 0.111(3) Uani 1 1 d . . . H4A' H 0.7848 0.4654 0.3531 0.134 Uiso 1 1 calc R A . C5A C 0.6800(6) 0.4375(4) 0.3797(7) 0.175(6) Uani 1 1 d . A . H5A' H 0.6610 0.4836 0.3828 0.211 Uiso 1 1 calc R . . C6A C 0.6328(5) 0.3805(4) 0.3935(5) 0.142(5) Uani 1 1 d . . . H6A H 0.5826 0.3885 0.4064 0.171 Uiso 1 1 calc R A . C1B C 0.5771(3) 0.2378(3) 0.4840(3) 0.0590(16) Uani 1 1 d . A . C2B C 0.5469(3) 0.1779(3) 0.5101(3) 0.0628(15) Uani 1 1 d . . . H2B' H 0.5365 0.1387 0.4847 0.075 Uiso 1 1 calc R A . C3B C 0.5312(4) 0.1745(4) 0.5739(3) 0.081(2) Uani 1 1 d . A . H3B H 0.5107 0.1330 0.5908 0.097 Uiso 1 1 calc R . . C4B C 0.5451(5) 0.2301(5) 0.6111(4) 0.090(2) Uani 1 1 d . . . H4B' H 0.5333 0.2280 0.6535 0.109 Uiso 1 1 calc R A . C5B C 0.5768(5) 0.2901(6) 0.5864(4) 0.106(3) Uani 1 1 d . A . H5B' H 0.5876 0.3286 0.6123 0.128 Uiso 1 1 calc R . . C6B C 0.5930(4) 0.2941(4) 0.5229(3) 0.085(2) Uani 1 1 d . . . H6B H 0.6149 0.3353 0.5066 0.102 Uiso 1 1 calc R A . C1C C 0.6496(3) 0.1609(3) 0.3877(3) 0.0505(13) Uani 1 1 d . A . C2C C 0.7085(3) 0.1431(3) 0.4298(3) 0.0558(14) Uani 1 1 d . . . H2C H 0.7168 0.1705 0.4656 0.067 Uiso 1 1 calc R A . C3C C 0.7540(3) 0.0855(3) 0.4181(3) 0.071(2) Uani 1 1 d . A . H3C H 0.7941 0.0745 0.4457 0.085 Uiso 1 1 calc R . . C4C C 0.7417(4) 0.0441(3) 0.3672(4) 0.0738(19) Uani 1 1 d . . . H4C H 0.7732 0.0051 0.3597 0.089 Uiso 1 1 calc R A . C5C C 0.6827(4) 0.0599(3) 0.3265(3) 0.0728(19) Uani 1 1 d . A . H5C' H 0.6735 0.0307 0.2920 0.087 Uiso 1 1 calc R . . C6C C 0.6368(3) 0.1182(3) 0.3361(3) 0.0599(15) Uani 1 1 d . . . H6C H 0.5974 0.1289 0.3078 0.072 Uiso 1 1 calc R A . C1D C 0.3816(3) 0.1512(3) 0.4269(2) 0.0465(12) Uani 1 1 d . A . C2D C 0.4292(3) 0.0980(3) 0.4066(3) 0.0601(15) Uani 1 1 d . . . H2D H 0.4672 0.1079 0.3774 0.072 Uiso 1 1 calc R A . C3D C 0.4210(4) 0.0305(3) 0.4290(4) 0.084(2) Uani 1 1 d . A . H3D H 0.4519 -0.0058 0.4136 0.101 Uiso 1 1 calc R . . C4D C 0.3679(4) 0.0159(3) 0.4737(4) 0.086(2) Uani 1 1 d . . . H4D H 0.3651 -0.0293 0.4911 0.104 Uiso 1 1 calc R A . C5D C 0.3188(4) 0.0682(3) 0.4928(3) 0.080(2) Uani 1 1 d . A . H5D H 0.2807 0.0580 0.5218 0.096 Uiso 1 1 calc R . . C6D C 0.3258(3) 0.1349(3) 0.4695(3) 0.0629(15) Uani 1 1 d . . . H6D H 0.2922 0.1702 0.4827 0.076 Uiso 1 1 calc R A . C1E C 0.3005(3) 0.2543(3) 0.3597(3) 0.0513(14) Uani 1 1 d . A . C2E C 0.2750(3) 0.2043(4) 0.3174(3) 0.0728(18) Uani 1 1 d . . . H2E H 0.3035 0.1632 0.3108 0.087 Uiso 1 1 calc R A . C3E C 0.2078(5) 0.2150(5) 0.2848(4) 0.099(3) Uani 1 1 d . A . H3E H 0.1910 0.1816 0.2555 0.118 Uiso 1 1 calc R . . C4E C 0.1654(5) 0.2752(6) 0.2954(5) 0.111(3) Uani 1 1 d . . . H4E H 0.1194 0.2823 0.2736 0.133 Uiso 1 1 calc R A . C5E C 0.1898(4) 0.3246(4) 0.3377(4) 0.091(2) Uani 1 1 d . A . H5E H 0.1613 0.3656 0.3448 0.109 Uiso 1 1 calc R . . C6E C 0.2572(3) 0.3129(3) 0.3694(3) 0.0673(17) Uani 1 1 d . . . H6E H 0.2739 0.3463 0.3987 0.081 Uiso 1 1 calc R A . C1F C 0.3983(3) 0.3038(3) 0.4576(2) 0.0497(13) Uani 1 1 d . A . C2F C 0.3859(3) 0.2916(4) 0.5193(3) 0.0685(17) Uani 1 1 d . . . H2F H 0.3728 0.2460 0.5324 0.082 Uiso 1 1 calc R A . C3F C 0.3921(4) 0.3448(5) 0.5629(4) 0.099(3) Uani 1 1 d . A . H3F H 0.3840 0.3351 0.6052 0.119 Uiso 1 1 calc R . . C4F C 0.4099(5) 0.4110(5) 0.5443(5) 0.118(4) Uani 1 1 d . . . H4F H 0.4137 0.4474 0.5738 0.142 Uiso 1 1 calc R A . C5F C 0.4223(4) 0.4251(4) 0.4833(5) 0.097(3) Uani 1 1 d . A . H5F H 0.4342 0.4712 0.4709 0.116 Uiso 1 1 calc R . . C6F C 0.4173(4) 0.3716(3) 0.4391(3) 0.0715(18) Uani 1 1 d . . . H6F H 0.4269 0.3814 0.3971 0.086 Uiso 1 1 calc R A . P3 P 0.5000 0.05617(13) 0.7500 0.0621(6) Uani 1 2 d S . . F1 F 0.5000 -0.0262(3) 0.7500 0.104(2) Uani 1 2 d S . . F2 F 0.5825(2) 0.0573(3) 0.7214(2) 0.1138(15) Uani 1 1 d . . . F3 F 0.4625(2) 0.0562(2) 0.68286(19) 0.0981(13) Uani 1 1 d . . . F4 F 0.5000 0.1400(4) 0.7500 0.143(3) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.03080(13) 0.05450(15) 0.03688(13) -0.00186(8) 0.00906(8) 0.00079(7) S1 0.0378(8) 0.0810(9) 0.0385(7) 0.0008(6) 0.0098(6) -0.0029(6) P1 0.0327(7) 0.0591(9) 0.0491(8) -0.0075(6) 0.0043(6) 0.0000(5) P2 0.0325(7) 0.0580(8) 0.0354(7) 0.0000(5) 0.0081(6) 0.0043(5) C1 0.048(7) 0.080(7) 0.051(7) 0.009(5) 0.006(5) 0.005(5) C2 0.080(9) 0.073(8) 0.085(9) 0.017(7) 0.028(8) -0.006(6) C3 0.111(12) 0.090(11) 0.126(13) 0.014(10) 0.029(11) -0.001(9) C4 0.17(2) 0.187(18) 0.20(2) -0.032(15) -0.029(16) -0.074(15) C5 0.40(4) 0.32(4) 0.36(4) -0.02(3) 0.03(3) 0.08(3) O1 0.237(17) 0.083(7) 0.151(14) 0.014(7) 0.043(11) -0.024(9) O2 0.212(15) 0.113(10) 0.148(12) 0.045(8) 0.057(11) -0.008(9) C1A 0.047(3) 0.064(4) 0.071(4) -0.023(3) 0.011(3) -0.011(3) C2A 0.042(3) 0.078(4) 0.073(4) 0.009(3) 0.001(3) -0.007(3) C3A 0.049(4) 0.094(5) 0.104(6) 0.011(4) 0.004(4) -0.012(3) C4A 0.092(6) 0.089(6) 0.154(9) -0.025(5) 0.035(6) -0.042(5) C5A 0.112(8) 0.057(5) 0.359(19) -0.051(7) 0.100(10) -0.020(5) C6A 0.089(6) 0.062(5) 0.277(14) -0.027(6) 0.094(7) -0.006(4) C1B 0.035(3) 0.088(4) 0.054(4) -0.015(3) 0.004(3) 0.008(3) C2B 0.057(4) 0.083(4) 0.048(4) 0.003(3) -0.003(3) 0.012(3) C3B 0.071(5) 0.109(6) 0.063(5) 0.014(4) 0.003(4) 0.020(4) C4B 0.066(5) 0.150(7) 0.055(5) -0.008(5) -0.004(4) 0.009(5) C5B 0.075(6) 0.171(9) 0.074(6) -0.057(6) 0.008(5) -0.011(6) C6B 0.064(5) 0.119(6) 0.072(5) -0.041(4) 0.016(4) -0.024(4) C1C 0.042(3) 0.053(3) 0.056(3) -0.004(2) 0.006(3) -0.003(2) C2C 0.040(3) 0.062(3) 0.065(4) -0.002(3) -0.004(3) 0.002(2) C3C 0.049(4) 0.061(4) 0.103(6) 0.013(3) -0.012(4) -0.001(3) C4C 0.064(4) 0.056(4) 0.101(6) 0.002(3) 0.017(4) 0.007(3) C5C 0.068(5) 0.060(4) 0.090(5) -0.020(3) 0.018(4) -0.008(3) C6C 0.054(4) 0.058(3) 0.069(4) -0.008(3) 0.003(3) 0.001(3) C1D 0.039(3) 0.058(3) 0.042(3) 0.000(2) 0.004(2) 0.000(2) C2D 0.058(4) 0.057(4) 0.066(4) -0.006(3) 0.022(3) 0.002(3) C3D 0.087(5) 0.055(4) 0.111(6) -0.008(4) 0.033(5) 0.005(3) C4D 0.097(6) 0.060(4) 0.103(6) 0.013(4) 0.017(5) -0.008(4) C5D 0.071(5) 0.078(5) 0.092(5) 0.020(4) 0.035(4) 0.001(3) C6D 0.054(4) 0.064(4) 0.071(4) 0.009(3) 0.022(3) 0.004(3) C1E 0.037(3) 0.078(4) 0.039(3) 0.004(2) 0.009(2) 0.000(2) C2E 0.039(4) 0.117(6) 0.062(4) -0.005(4) 0.001(3) -0.002(3) C3E 0.051(5) 0.166(8) 0.078(6) 0.004(5) -0.006(4) -0.015(5) C4E 0.045(5) 0.180(9) 0.106(8) 0.040(7) -0.014(5) 0.008(5) C5E 0.048(4) 0.118(6) 0.107(7) 0.031(5) 0.005(4) 0.023(4) C6E 0.042(4) 0.094(5) 0.066(4) 0.016(3) 0.007(3) 0.016(3) C1F 0.045(3) 0.068(4) 0.036(3) -0.009(2) 0.004(2) 0.012(2) C2F 0.054(4) 0.104(5) 0.047(4) -0.012(3) 0.006(3) 0.008(3) C3F 0.085(6) 0.154(8) 0.060(5) -0.044(5) 0.012(4) 0.016(5) C4F 0.104(7) 0.129(8) 0.122(8) -0.083(7) 0.012(6) 0.006(6) C5F 0.089(6) 0.074(5) 0.127(8) -0.043(5) 0.017(5) 0.006(4) C6F 0.060(4) 0.071(4) 0.083(5) -0.018(3) 0.015(4) 0.008(3) P3 0.0516(14) 0.0708(15) 0.0639(15) 0.000 0.0103(12) 0.000 F1 0.130(6) 0.076(4) 0.105(5) 0.000 -0.022(4) 0.000 F2 0.060(3) 0.171(5) 0.112(4) 0.011(3) 0.028(2) 0.000(3) F3 0.092(3) 0.129(4) 0.072(3) 0.016(2) -0.008(2) -0.001(2) F4 0.162(8) 0.081(4) 0.185(8) 0.000 -0.033(7) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P2 2.2795(14) . ? Pt1 P1 2.3002(15) . ? Pt1 S1 2.3312(14) 2_655 ? Pt1 S1 2.3458(14) . ? S1 C1 1.821(11) . ? S1 Pt1 2.3312(15) 2_655 ? P1 C1C 1.822(5) . ? P1 C1A 1.826(6) . ? P1 C1B 1.826(7) . ? P2 C1D 1.816(5) . ? P2 C1F 1.820(5) . ? P2 C1E 1.828(6) . ? C1 C2 1.536(5) . ? C2 C3 1.538(5) . ? C3 O2 1.173(18) . ? C3 O1 1.359(9) . ? C4 O1 1.461(10) . ? C4 C5 1.534(5) . ? C1A C2A 1.359(8) . ? C1A C6A 1.377(9) . ? C2A C3A 1.384(8) . ? C3A C4A 1.350(10) . ? C4A C5A 1.356(12) . ? C5A C6A 1.398(11) . ? C1B C2B 1.377(8) . ? C1B C6B 1.387(9) . ? C2B C3B 1.406(9) . ? C3B C4B 1.347(10) . ? C4B C5B 1.378(13) . ? C5B C6B 1.400(11) . ? C1C C6C 1.393(8) . ? C1C C2C 1.411(7) . ? C2C C3C 1.380(8) . ? C3C C4C 1.365(9) . ? C4C C5C 1.384(9) . ? C5C C6C 1.386(8) . ? C1D C6D 1.383(7) . ? C1D C2D 1.387(7) . ? C2D C3D 1.377(8) . ? C3D C4D 1.373(10) . ? C4D C5D 1.381(9) . ? C5D C6D 1.368(8) . ? C1E C6E 1.365(7) . ? C1E C2E 1.388(8) . ? C2E C3E 1.384(9) . ? C3E C4E 1.385(14) . ? C4E C5E 1.373(12) . ? C5E C6E 1.380(9) . ? C1F C2F 1.368(8) . ? C1F C6F 1.391(8) . ? C2F C3F 1.383(9) . ? C3F C4F 1.358(12) . ? C4F C5F 1.359(12) . ? C5F C6F 1.396(9) . ? P3 F1 1.565(6) . ? P3 F2 1.580(4) 2_656 ? P3 F2 1.580(4) . ? P3 F3 1.584(4) 2_656 ? P3 F3 1.584(4) . ? P3 F4 1.592(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Pt1 P1 99.76(5) . . ? P2 Pt1 S1 91.30(5) . 2_655 ? P1 Pt1 S1 168.85(5) . 2_655 ? P2 Pt1 S1 172.79(5) . . ? P1 Pt1 S1 87.32(5) . . ? S1 Pt1 S1 81.59(6) 2_655 . ? C1 S1 Pt1 103.3(4) . 2_655 ? C1 S1 Pt1 109.2(3) . . ? Pt1 S1 Pt1 95.70(5) 2_655 . ? C1C P1 C1A 104.7(3) . . ? C1C P1 C1B 102.5(3) . . ? C1A P1 C1B 105.2(3) . . ? C1C P1 Pt1 113.39(19) . . ? C1A P1 Pt1 107.7(2) . . ? C1B P1 Pt1 121.8(2) . . ? C1D P2 C1F 110.4(2) . . ? C1D P2 C1E 101.1(2) . . ? C1F P2 C1E 103.5(2) . . ? C1D P2 Pt1 115.57(18) . . ? C1F P2 Pt1 110.27(19) . . ? C1E P2 Pt1 115.00(19) . . ? C2 C1 S1 112.1(7) . . ? C1 C2 C3 109.8(9) . . ? O2 C3 O1 121.3(13) . . ? O2 C3 C2 128.7(15) . . ? O1 C3 C2 109.9(12) . . ? O1 C4 C5 113.0(13) . . ? C3 O1 C4 130(2) . . ? C2A C1A C6A 117.7(6) . . ? C2A C1A P1 123.6(4) . . ? C6A C1A P1 118.5(5) . . ? C1A C2A C3A 121.5(6) . . ? C4A C3A C2A 120.7(7) . . ? C3A C4A C5A 119.0(7) . . ? C4A C5A C6A 120.6(8) . . ? C1A C6A C5A 120.4(7) . . ? C2B C1B C6B 117.9(7) . . ? C2B C1B P1 119.0(5) . . ? C6B C1B P1 123.1(6) . . ? C1B C2B C3B 121.1(6) . . ? C4B C3B C2B 120.6(7) . . ? C3B C4B C5B 119.4(8) . . ? C4B C5B C6B 120.6(8) . . ? C1B C6B C5B 120.4(8) . . ? C6C C1C C2C 119.1(5) . . ? C6C C1C P1 121.1(4) . . ? C2C C1C P1 119.9(4) . . ? C3C C2C C1C 119.7(5) . . ? C4C C3C C2C 121.0(6) . . ? C3C C4C C5C 119.7(6) . . ? C4C C5C C6C 120.8(6) . . ? C5C C6C C1C 119.6(6) . . ? C6D C1D C2D 118.6(5) . . ? C6D C1D P2 122.8(4) . . ? C2D C1D P2 118.5(4) . . ? C3D C2D C1D 120.1(6) . . ? C4D C3D C2D 120.5(6) . . ? C3D C4D C5D 119.5(6) . . ? C6D C5D C4D 119.8(6) . . ? C5D C6D C1D 121.2(6) . . ? C6E C1E C2E 118.8(6) . . ? C6E C1E P2 124.3(5) . . ? C2E C1E P2 116.8(4) . . ? C3E C2E C1E 120.1(7) . . ? C2E C3E C4E 119.7(9) . . ? C5E C4E C3E 120.5(7) . . ? C4E C5E C6E 118.7(7) . . ? C1E C6E C5E 122.2(7) . . ? C2F C1F C6F 118.4(5) . . ? C2F C1F P2 126.5(5) . . ? C6F C1F P2 115.1(4) . . ? C1F C2F C3F 121.6(7) . . ? C4F C3F C2F 119.6(8) . . ? C3F C4F C5F 120.4(7) . . ? C4F C5F C6F 120.4(8) . . ? C1F C6F C5F 119.6(7) . . ? F1 P3 F2 90.8(2) . 2_656 ? F1 P3 F2 90.8(2) . . ? F2 P3 F2 178.4(4) 2_656 . ? F1 P3 F3 90.04(18) . 2_656 ? F2 P3 F3 91.1(2) 2_656 2_656 ? F2 P3 F3 88.9(2) . 2_656 ? F1 P3 F3 90.05(18) . . ? F2 P3 F3 88.9(2) 2_656 . ? F2 P3 F3 91.1(2) . . ? F3 P3 F3 179.9(4) 2_656 . ? F1 P3 F4 180.000(2) . . ? F2 P3 F4 89.2(2) 2_656 . ? F2 P3 F4 89.2(2) . . ? F3 P3 F4 89.96(18) 2_656 . ? F3 P3 F4 89.95(18) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.377 _refine_diff_density_min -0.593 _refine_diff_density_rms 0.137 # Attachment 'Chong.SH._Complex_3e_cif.cif' data_5251 _database_code_depnum_ccdc_archive 'CCDC 647938' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C83 H79 Cl4 F6 O2.50 P5 Pt2 S2' _chemical_formula_weight 1981.41 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' 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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.5370(11) _cell_length_b 14.0622(12) _cell_length_c 24.080(2) _cell_angle_alpha 81.118(2) _cell_angle_beta 85.273(2) _cell_angle_gamma 61.710(2) _cell_volume 3987.7(6) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 5648 _cell_measurement_theta_min 2.43 _cell_measurement_theta_max 25.62 _exptl_crystal_description BLOCK _exptl_crystal_colour YELLOW _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.650 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1964 _exptl_absorpt_coefficient_mu 3.853 _exptl_absorpt_correction_type 'Sadab, (Sheldrick 2001)' _exptl_absorpt_correction_T_min 0.2820 _exptl_absorpt_correction_T_max 0.6993 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 51960 _diffrn_reflns_av_R_equivalents 0.0486 _diffrn_reflns_av_sigmaI/netI 0.0554 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 27.50 _reflns_number_total 18308 _reflns_number_gt 14637 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.3551P] 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 18308 _refine_ls_number_parameters 949 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0627 _refine_ls_R_factor_gt 0.0475 _refine_ls_wR_factor_ref 0.1265 _refine_ls_wR_factor_gt 0.1192 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.043 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.819856(16) 0.113861(15) 0.274012(8) 0.02093(6) Uani 1 1 d . . . Pt2 Pt 0.799080(17) 0.338100(15) 0.193256(8) 0.02205(6) Uani 1 1 d . . . S1 S 0.92285(11) 0.21252(10) 0.26403(6) 0.0253(3) Uani 1 1 d . . . S2 S 0.78457(12) 0.18416(11) 0.17984(6) 0.0270(3) Uani 1 1 d . . . P1 P 0.86685(12) 0.06886(11) 0.36757(6) 0.0250(3) Uani 1 1 d . . . P2 P 0.72731(12) 0.01587(11) 0.27187(6) 0.0235(3) Uani 1 1 d . . . P3 P 0.66480(12) 0.42518(11) 0.12509(6) 0.0260(3) Uani 1 1 d . . . P4 P 0.81996(12) 0.47923(11) 0.21834(6) 0.0254(3) Uani 1 1 d . . . C1 C 1.0482(5) 0.1207(5) 0.2259(3) 0.0355(13) Uani 1 1 d . . . H1A H 1.0901 0.0524 0.2505 0.043 Uiso 1 1 calc R . . H1B H 1.0242 0.1036 0.1931 0.043 Uiso 1 1 calc R . . C2 C 1.1236(5) 0.1705(5) 0.2067(3) 0.0358(13) Uani 1 1 d . . . C3 C 1.2171(5) 0.1441(6) 0.2362(3) 0.0446(16) Uani 1 1 d . . . H3 H 1.2351 0.0938 0.2691 0.053 Uiso 1 1 calc R . . C4 C 1.2860(6) 0.1918(7) 0.2174(4) 0.059(2) Uani 1 1 d . . . H4 H 1.3512 0.1722 0.2374 0.071 Uiso 1 1 calc R . . C5 C 1.2594(6) 0.2668(6) 0.1702(3) 0.0551(19) Uani 1 1 d . . . H5 H 1.3049 0.3001 0.1584 0.066 Uiso 1 1 calc R . . C6 C 1.1663(6) 0.2932(6) 0.1404(3) 0.0515(18) Uani 1 1 d . . . H6 H 1.1483 0.3439 0.1076 0.062 Uiso 1 1 calc R . . C7 C 1.0984(5) 0.2450(5) 0.1584(3) 0.0408(15) Uani 1 1 d . . . H7 H 1.0346 0.2632 0.1376 0.049 Uiso 1 1 calc R . . C1A C 0.7979(5) 0.1864(4) 0.4055(2) 0.0281(12) Uani 1 1 d . . . C2A C 0.8210(5) 0.1747(5) 0.4623(2) 0.0373(14) Uani 1 1 d . . . H2A H 0.8738 0.1072 0.4805 0.045 Uiso 1 1 calc R . . C3A C 0.7655(6) 0.2638(5) 0.4920(3) 0.0447(16) Uani 1 1 d . . . H3A H 0.7815 0.2570 0.5301 0.054 Uiso 1 1 calc R . . C4A C 0.6855(6) 0.3637(5) 0.4647(3) 0.0472(17) Uani 1 1 d . . . H4A H 0.6482 0.4242 0.4845 0.057 Uiso 1 1 calc R . . C5A C 0.6619(5) 0.3733(5) 0.4095(3) 0.0400(15) Uani 1 1 d . . . H5A H 0.6060 0.4396 0.3920 0.048 Uiso 1 1 calc R . . C6A C 0.7193(5) 0.2866(4) 0.3792(2) 0.0326(13) Uani 1 1 d . . . H6A H 0.7051 0.2954 0.3407 0.039 Uiso 1 1 calc R . . C1B C 1.0176(5) 0.0167(4) 0.3732(2) 0.0277(12) Uani 1 1 d . . . C2B C 1.0871(5) -0.0763(5) 0.3482(3) 0.0361(13) Uani 1 1 d . . . H2B H 1.0550 -0.1058 0.3273 0.043 Uiso 1 1 calc R . . C3B C 1.2012(5) -0.1257(5) 0.3534(3) 0.0417(15) Uani 1 1 d . . . H3B H 1.2470 -0.1892 0.3370 0.050 Uiso 1 1 calc R . . C4B C 1.2486(6) -0.0811(6) 0.3832(3) 0.0507(18) Uani 1 1 d . . . H4B H 1.3268 -0.1153 0.3877 0.061 Uiso 1 1 calc R . . C5B C 1.1822(6) 0.0119(6) 0.4061(3) 0.0505(18) Uani 1 1 d . . . H5B H 1.2151 0.0429 0.4254 0.061 Uiso 1 1 calc R . . C6B C 1.0674(5) 0.0613(5) 0.4011(3) 0.0382(14) Uani 1 1 d . . . H6B H 1.0225 0.1259 0.4169 0.046 Uiso 1 1 calc R . . C1C C 0.8395(5) -0.0314(5) 0.4152(2) 0.0301(12) Uani 1 1 d . . . C2C C 0.9228(6) -0.1357(5) 0.4328(3) 0.0397(15) Uani 1 1 d . . . H2C H 0.9975 -0.1570 0.4212 0.048 Uiso 1 1 calc R . . C3C C 0.8960(7) -0.2088(6) 0.4677(3) 0.0496(18) Uani 1 1 d . . . H3C H 0.9526 -0.2795 0.4796 0.060 Uiso 1 1 calc R . . C4C C 0.7854(7) -0.1772(6) 0.4849(3) 0.0522(19) Uani 1 1 d . . . H4C H 0.7670 -0.2269 0.5082 0.063 Uiso 1 1 calc R . . C5C C 0.7036(6) -0.0742(6) 0.4680(3) 0.0458(16) Uani 1 1 d . . . H5C H 0.6291 -0.0528 0.4801 0.055 Uiso 1 1 calc R . . C6C C 0.7299(6) -0.0015(5) 0.4334(2) 0.0378(14) Uani 1 1 d . . . H6C H 0.6729 0.0692 0.4220 0.045 Uiso 1 1 calc R . . C1D C 0.8190(5) -0.1268(4) 0.2969(2) 0.0292(12) Uani 1 1 d . . . C2D C 0.9271(5) -0.1703(5) 0.2747(3) 0.0366(14) Uani 1 1 d . . . H2D H 0.9492 -0.1267 0.2486 0.044 Uiso 1 1 calc R . . C3D C 1.0024(6) -0.2786(5) 0.2911(3) 0.0480(18) Uani 1 1 d . . . H3D H 1.0752 -0.3081 0.2757 0.058 Uiso 1 1 calc R . . C4D C 0.9729(7) -0.3422(5) 0.3289(3) 0.054(2) Uani 1 1 d . . . H4D H 1.0250 -0.4153 0.3401 0.065 Uiso 1 1 calc R . . C5D C 0.8661(7) -0.2994(5) 0.3510(3) 0.054(2) Uani 1 1 d . . . H5D H 0.8457 -0.3440 0.3773 0.065 Uiso 1 1 calc R . . C6D C 0.7880(6) -0.1926(5) 0.3356(3) 0.0396(15) Uani 1 1 d . . . H6D H 0.7150 -0.1647 0.3510 0.048 Uiso 1 1 calc R . . C1E C 0.6840(4) 0.0111(4) 0.2027(2) 0.0260(11) Uani 1 1 d . . . C2E C 0.7372(5) -0.0814(5) 0.1756(3) 0.0357(13) Uani 1 1 d . . . H2E H 0.7989 -0.1436 0.1925 0.043 Uiso 1 1 calc R . . C3E C 0.7008(6) -0.0829(6) 0.1246(3) 0.0463(17) Uani 1 1 d . . . H3E H 0.7364 -0.1466 0.1072 0.056 Uiso 1 1 calc R . . C4E C 0.6127(6) 0.0078(6) 0.0989(3) 0.0467(17) Uani 1 1 d . . . H4E H 0.5884 0.0069 0.0636 0.056 Uiso 1 1 calc R . . C5E C 0.5596(6) 0.1002(6) 0.1248(3) 0.0503(18) Uani 1 1 d . . . H5E H 0.4986 0.1624 0.1073 0.060 Uiso 1 1 calc R . . C6E C 0.5952(5) 0.1021(5) 0.1761(3) 0.0360(14) Uani 1 1 d . . . H6E H 0.5588 0.1659 0.1934 0.043 Uiso 1 1 calc R . . C1F C 0.5952(4) 0.0641(5) 0.3102(2) 0.0276(12) Uani 1 1 d . . . C2F C 0.5355(5) 0.0057(5) 0.3181(3) 0.0407(15) Uani 1 1 d . . . H2F H 0.5625 -0.0598 0.3028 0.049 Uiso 1 1 calc R . . C3F C 0.4360(6) 0.0440(7) 0.3486(3) 0.058(2) Uani 1 1 d . . . H3F H 0.3969 0.0031 0.3549 0.069 Uiso 1 1 calc R . . C4F C 0.3939(6) 0.1414(7) 0.3698(3) 0.057(2) Uani 1 1 d . . . H4F H 0.3269 0.1663 0.3910 0.068 Uiso 1 1 calc R . . C5F C 0.4498(6) 0.2019(6) 0.3600(3) 0.0471(17) Uani 1 1 d . . . H5F H 0.4194 0.2701 0.3730 0.056 Uiso 1 1 calc R . . C6F C 0.5514(5) 0.1629(5) 0.3308(2) 0.0351(13) Uani 1 1 d . . . H6F H 0.5905 0.2039 0.3251 0.042 Uiso 1 1 calc R . . C1G C 0.6992(5) 0.3401(5) 0.0692(2) 0.0307(12) Uani 1 1 d . . . C2G C 0.8073(6) 0.2955(5) 0.0478(3) 0.0386(14) Uani 1 1 d . . . H2G H 0.8624 0.3043 0.0644 0.046 Uiso 1 1 calc R . . C3G C 0.8352(6) 0.2378(5) 0.0023(3) 0.0454(16) Uani 1 1 d . . . H3G H 0.9089 0.2080 -0.0121 0.054 Uiso 1 1 calc R . . C4G C 0.7548(7) 0.2241(6) -0.0219(3) 0.0516(19) Uani 1 1 d . . . H4G H 0.7723 0.1882 -0.0540 0.062 Uiso 1 1 calc R . . C5G C 0.6497(7) 0.2631(6) 0.0010(3) 0.0494(18) Uani 1 1 d . . . H5G H 0.5965 0.2492 -0.0139 0.059 Uiso 1 1 calc R . . C6G C 0.6197(6) 0.3226(5) 0.0457(3) 0.0402(15) Uani 1 1 d . . . H6G H 0.5459 0.3512 0.0601 0.048 Uiso 1 1 calc R . . C1H C 0.5254(5) 0.4514(4) 0.1506(2) 0.0300(12) Uani 1 1 d . . . C2H C 0.5105(5) 0.4020(5) 0.2024(2) 0.0338(13) Uani 1 1 d . . . H2H H 0.5729 0.3545 0.2250 0.041 Uiso 1 1 calc R . . C3H C 0.4037(6) 0.4226(6) 0.2210(3) 0.0454(16) Uani 1 1 d . . . H3H H 0.3941 0.3882 0.2562 0.054 Uiso 1 1 calc R . . C4H C 0.3117(6) 0.4923(6) 0.1889(3) 0.0548(19) Uani 1 1 d . . . H4H H 0.2392 0.5072 0.2023 0.066 Uiso 1 1 calc R . . C5H C 0.3268(6) 0.5402(6) 0.1371(4) 0.057(2) Uani 1 1 d . . . H5H H 0.2641 0.5864 0.1144 0.068 Uiso 1 1 calc R . . C6H C 0.4319(6) 0.5218(5) 0.1176(3) 0.0451(16) Uani 1 1 d . . . H6H H 0.4408 0.5564 0.0823 0.054 Uiso 1 1 calc R . . C1I C 0.6399(5) 0.5563(5) 0.0848(3) 0.0336(13) Uani 1 1 d . . . C2I C 0.6809(6) 0.5635(6) 0.0304(3) 0.0479(17) Uani 1 1 d . . . H2I H 0.7188 0.5009 0.0122 0.058 Uiso 1 1 calc R . . C3I C 0.6654(6) 0.6646(6) 0.0027(3) 0.058(2) Uani 1 1 d . . . H3I H 0.6913 0.6700 -0.0345 0.069 Uiso 1 1 calc R . . C4I C 0.6131(7) 0.7555(6) 0.0292(4) 0.063(2) Uani 1 1 d . . . H4I H 0.6054 0.8227 0.0109 0.075 Uiso 1 1 calc R . . C5I C 0.5721(7) 0.7483(5) 0.0825(3) 0.053(2) Uani 1 1 d . . . H5I H 0.5352 0.8113 0.1004 0.064 Uiso 1 1 calc R . . C6I C 0.5838(6) 0.6498(5) 0.1109(3) 0.0397(15) Uani 1 1 d . . . H6I H 0.5540 0.6464 0.1473 0.048 Uiso 1 1 calc R . . C1J C 0.6871(5) 0.5929(4) 0.2348(2) 0.0308(12) Uani 1 1 d . . . C2J C 0.6004(5) 0.5730(5) 0.2584(3) 0.0369(14) Uani 1 1 d . . . H2J H 0.6121 0.5008 0.2667 0.044 Uiso 1 1 calc R . . C3J C 0.4986(6) 0.6566(6) 0.2697(3) 0.0521(18) Uani 1 1 d . . . H3J H 0.4419 0.6417 0.2872 0.063 Uiso 1 1 calc R . . C4J C 0.4784(6) 0.7625(6) 0.2556(3) 0.0554(19) Uani 1 1 d . . . H4J H 0.4070 0.8198 0.2619 0.066 Uiso 1 1 calc R . . C5J C 0.5616(6) 0.7850(5) 0.2325(3) 0.0478(17) Uani 1 1 d . . . H5J H 0.5480 0.8576 0.2234 0.057 Uiso 1 1 calc R . . C6J C 0.6670(5) 0.6997(5) 0.2224(3) 0.0381(14) Uani 1 1 d . . . H6J H 0.7249 0.7150 0.2071 0.046 Uiso 1 1 calc R . . C1K C 0.8913(5) 0.5372(4) 0.1682(2) 0.0290(12) Uani 1 1 d . . . C2K C 0.8994(5) 0.5223(5) 0.1125(3) 0.0387(14) Uani 1 1 d . . . H2K H 0.8697 0.4805 0.1006 0.046 Uiso 1 1 calc R . . C3K C 0.9516(6) 0.5692(6) 0.0736(3) 0.0531(18) Uani 1 1 d . . . H3K H 0.9544 0.5620 0.0352 0.064 Uiso 1 1 calc R . . C4K C 0.9986(6) 0.6259(6) 0.0920(3) 0.0544(19) Uani 1 1 d . . . H4K H 1.0370 0.6543 0.0662 0.065 Uiso 1 1 calc R . . C5K C 0.9910(6) 0.6420(5) 0.1470(3) 0.0492(18) Uani 1 1 d . . . H5K H 1.0233 0.6815 0.1590 0.059 Uiso 1 1 calc R . . C6K C 0.9352(5) 0.5995(5) 0.1846(3) 0.0350(13) Uani 1 1 d . . . H6K H 0.9268 0.6130 0.2221 0.042 Uiso 1 1 calc R . . C1L C 0.9025(5) 0.4401(4) 0.2816(2) 0.0286(12) Uani 1 1 d . . . C2L C 1.0189(6) 0.3929(5) 0.2780(3) 0.0393(15) Uani 1 1 d . . . H2L H 1.0548 0.3867 0.2426 0.047 Uiso 1 1 calc R . . C3L C 1.0816(6) 0.3551(6) 0.3262(3) 0.0497(18) Uani 1 1 d . . . H3L H 1.1602 0.3236 0.3236 0.060 Uiso 1 1 calc R . . C4L C 1.0305(7) 0.3630(6) 0.3779(3) 0.056(2) Uani 1 1 d . . . H4L H 1.0741 0.3371 0.4106 0.068 Uiso 1 1 calc R . . C5L C 0.9160(7) 0.4085(6) 0.3824(3) 0.0534(19) Uani 1 1 d . . . H5L H 0.8812 0.4130 0.4180 0.064 Uiso 1 1 calc R . . C6L C 0.8511(6) 0.4482(5) 0.3339(3) 0.0398(15) Uani 1 1 d . . . H6L H 0.7725 0.4804 0.3368 0.048 Uiso 1 1 calc R . . P5 P 0.69214(18) 0.46270(16) 0.62372(9) 0.0574(5) Uani 1 1 d . . . F1 F 0.6315(4) 0.4004(4) 0.6030(2) 0.0869(17) Uani 1 1 d . . . F2 F 0.8056(4) 0.3844(4) 0.5947(2) 0.0842(15) Uani 1 1 d . . . F3 F 0.7500(4) 0.5235(4) 0.6456(2) 0.0800(15) Uani 1 1 d . . . F4 F 0.5779(4) 0.5392(4) 0.6533(2) 0.0828(16) Uani 1 1 d . . . F5 F 0.6550(6) 0.5430(5) 0.5683(2) 0.124(2) Uani 1 1 d . . . F6 F 0.7255(4) 0.3794(4) 0.6803(2) 0.0715(13) Uani 1 1 d . . . C1S C 0.9254(7) 0.9807(7) 0.0789(3) 0.063(2) Uani 1 1 d . . . H1S1 H 0.9384 0.9074 0.0933 0.094 Uiso 1 1 calc R . . H1S2 H 0.9522 0.9826 0.0403 0.094 Uiso 1 1 calc R . . H1S3 H 0.8457 1.0306 0.0803 0.094 Uiso 1 1 calc R . . O1S O 0.9826(5) 1.0118(5) 0.1117(3) 0.0800(19) Uani 1 1 d . . . H1S H 0.9372 1.0667 0.1259 0.120 Uiso 1 1 calc R . . C2S C 0.7816(10) 0.1935(9) 0.8093(5) 0.099(4) Uani 1 1 d . . . H2S1 H 0.7722 0.1303 0.8246 0.149 Uiso 1 1 calc R . . H2S2 H 0.7984 0.1921 0.7693 0.149 Uiso 1 1 calc R . . H2S3 H 0.7130 0.2593 0.8149 0.149 Uiso 1 1 calc R . . O2S O 0.8699(7) 0.1918(6) 0.8364(4) 0.108(2) Uani 1 1 d . . . H2S H 0.9137 0.1282 0.8492 0.162 Uiso 1 1 calc R . . C3S C 0.5377(10) 0.6920(7) 0.4595(4) 0.099(4) Uani 1 1 d . . . H3S1 H 0.5941 0.6342 0.4852 0.119 Uiso 1 1 calc R . . H3S2 H 0.4756 0.6749 0.4584 0.119 Uiso 1 1 calc R . . Cl1A Cl 0.4878(2) 0.8144(2) 0.48603(11) 0.0913(8) Uani 1 1 d . . . Cl1B Cl 0.5943(3) 0.6913(3) 0.39554(13) 0.1160(11) Uani 1 1 d . . . C4S C 0.2010(11) 0.0556(9) 0.0600(6) 0.120(5) Uani 1 1 d . . . H4S1 H 0.1528 0.0649 0.0936 0.144 Uiso 1 1 calc R . . H4S2 H 0.2010 -0.0022 0.0420 0.144 Uiso 1 1 calc R . . Cl2A Cl 0.3331(3) 0.0166(4) 0.0799(2) 0.190(2) Uani 1 1 d . . . Cl2B Cl 0.1455(3) 0.1748(3) 0.01451(12) 0.0976(8) Uani 1 1 d . . . O1W O 0.940(3) 0.511(3) 0.5094(14) 0.107(10) Uiso 0.25 1 d P . . O2W O 0.847(3) 0.556(3) 0.5108(14) 0.112(10) Uiso 0.25 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02360(11) 0.01607(10) 0.02415(11) -0.00065(7) -0.00279(8) -0.01032(8) Pt2 0.02636(12) 0.01759(11) 0.02419(11) -0.00012(8) -0.00369(8) -0.01213(9) S1 0.0281(7) 0.0211(6) 0.0296(7) 0.0016(5) -0.0058(5) -0.0144(6) S2 0.0383(8) 0.0200(6) 0.0271(7) -0.0008(5) -0.0056(6) -0.0172(6) P1 0.0293(7) 0.0200(7) 0.0261(7) -0.0003(5) -0.0040(6) -0.0120(6) P2 0.0262(7) 0.0183(6) 0.0285(7) -0.0015(5) -0.0019(6) -0.0127(6) P3 0.0283(7) 0.0227(7) 0.0276(7) 0.0007(5) -0.0044(6) -0.0129(6) P4 0.0295(7) 0.0193(7) 0.0300(7) -0.0018(5) -0.0046(6) -0.0133(6) C1 0.031(3) 0.028(3) 0.048(4) -0.005(3) 0.001(3) -0.014(3) C2 0.035(3) 0.037(3) 0.038(3) -0.007(3) 0.005(3) -0.020(3) C3 0.035(3) 0.053(4) 0.047(4) 0.005(3) -0.008(3) -0.025(3) C4 0.037(4) 0.080(6) 0.074(5) -0.010(4) -0.003(4) -0.037(4) C5 0.048(4) 0.061(5) 0.072(5) -0.009(4) 0.013(4) -0.041(4) C6 0.053(4) 0.052(4) 0.049(4) 0.005(3) 0.012(3) -0.029(4) C7 0.033(3) 0.046(4) 0.045(4) -0.001(3) -0.004(3) -0.021(3) C1A 0.036(3) 0.022(3) 0.029(3) -0.003(2) -0.001(2) -0.015(2) C2A 0.047(4) 0.031(3) 0.033(3) -0.003(2) -0.004(3) -0.017(3) C3A 0.063(5) 0.041(4) 0.034(3) -0.012(3) 0.004(3) -0.025(4) C4A 0.062(5) 0.037(4) 0.045(4) -0.018(3) 0.010(3) -0.023(3) C5A 0.040(4) 0.020(3) 0.053(4) -0.004(3) 0.004(3) -0.009(3) C6A 0.037(3) 0.022(3) 0.035(3) -0.004(2) 0.001(3) -0.011(2) C1B 0.026(3) 0.026(3) 0.031(3) 0.006(2) -0.005(2) -0.015(2) C2B 0.035(3) 0.029(3) 0.042(3) -0.001(3) -0.005(3) -0.013(3) C3B 0.036(3) 0.031(3) 0.051(4) 0.004(3) 0.003(3) -0.013(3) C4B 0.038(4) 0.045(4) 0.064(5) 0.015(4) -0.015(3) -0.019(3) C5B 0.044(4) 0.057(5) 0.062(5) 0.001(4) -0.014(3) -0.034(4) C6B 0.039(3) 0.035(3) 0.047(4) -0.005(3) -0.003(3) -0.022(3) C1C 0.044(3) 0.027(3) 0.022(3) 0.000(2) -0.006(2) -0.018(3) C2C 0.045(4) 0.030(3) 0.040(3) 0.006(3) -0.004(3) -0.017(3) C3C 0.069(5) 0.033(4) 0.047(4) 0.011(3) -0.006(4) -0.028(4) C4C 0.082(6) 0.048(4) 0.038(4) 0.005(3) 0.003(4) -0.043(4) C5C 0.058(4) 0.051(4) 0.036(3) -0.002(3) 0.004(3) -0.033(4) C6C 0.049(4) 0.031(3) 0.033(3) 0.003(2) -0.003(3) -0.020(3) C1D 0.033(3) 0.021(3) 0.037(3) -0.006(2) -0.004(2) -0.014(2) C2D 0.034(3) 0.027(3) 0.052(4) -0.008(3) -0.007(3) -0.015(3) C3D 0.035(4) 0.029(3) 0.070(5) -0.015(3) -0.016(3) -0.002(3) C4D 0.068(5) 0.021(3) 0.066(5) -0.004(3) -0.031(4) -0.011(3) C5D 0.084(6) 0.027(3) 0.054(4) 0.004(3) -0.014(4) -0.028(4) C6D 0.055(4) 0.023(3) 0.041(3) 0.000(3) -0.009(3) -0.019(3) C1E 0.023(3) 0.027(3) 0.032(3) -0.003(2) -0.001(2) -0.015(2) C2E 0.043(4) 0.025(3) 0.040(3) -0.005(2) -0.003(3) -0.016(3) C3E 0.057(4) 0.049(4) 0.040(4) -0.017(3) -0.001(3) -0.027(4) C4E 0.058(4) 0.063(5) 0.033(3) -0.008(3) -0.010(3) -0.037(4) C5E 0.051(4) 0.054(4) 0.042(4) 0.004(3) -0.017(3) -0.022(4) C6E 0.030(3) 0.033(3) 0.043(4) -0.003(3) -0.008(3) -0.014(3) C1F 0.023(3) 0.033(3) 0.027(3) -0.003(2) 0.000(2) -0.013(2) C2F 0.037(3) 0.041(4) 0.049(4) -0.010(3) 0.004(3) -0.022(3) C3F 0.045(4) 0.075(6) 0.060(5) 0.006(4) 0.007(4) -0.039(4) C4F 0.032(4) 0.066(5) 0.050(4) 0.005(4) 0.007(3) -0.009(4) C5F 0.037(4) 0.035(4) 0.051(4) -0.004(3) 0.002(3) -0.004(3) C6F 0.032(3) 0.027(3) 0.040(3) 0.001(2) -0.002(3) -0.010(3) C1G 0.043(3) 0.027(3) 0.024(3) 0.005(2) -0.008(2) -0.019(3) C2G 0.049(4) 0.032(3) 0.035(3) 0.000(3) -0.004(3) -0.020(3) C3G 0.060(4) 0.037(4) 0.034(3) 0.000(3) 0.003(3) -0.020(3) C4G 0.083(6) 0.037(4) 0.035(4) -0.005(3) -0.002(4) -0.028(4) C5G 0.077(5) 0.046(4) 0.037(4) -0.002(3) -0.019(4) -0.037(4) C6G 0.043(4) 0.041(4) 0.039(3) -0.003(3) -0.006(3) -0.021(3) C1H 0.034(3) 0.026(3) 0.034(3) -0.004(2) -0.001(2) -0.018(3) C2H 0.038(3) 0.028(3) 0.036(3) -0.005(2) -0.002(3) -0.016(3) C3H 0.047(4) 0.047(4) 0.047(4) -0.009(3) 0.010(3) -0.028(3) C4H 0.032(4) 0.042(4) 0.082(6) -0.002(4) 0.007(4) -0.014(3) C5H 0.033(4) 0.044(4) 0.083(6) 0.008(4) -0.011(4) -0.013(3) C6H 0.040(4) 0.034(3) 0.056(4) 0.009(3) -0.011(3) -0.015(3) C1I 0.032(3) 0.026(3) 0.039(3) 0.005(2) -0.010(3) -0.012(3) C2I 0.046(4) 0.039(4) 0.049(4) 0.010(3) -0.004(3) -0.017(3) C3I 0.056(5) 0.054(5) 0.058(5) 0.026(4) -0.006(4) -0.031(4) C4I 0.077(6) 0.041(4) 0.077(6) 0.028(4) -0.031(5) -0.038(4) C5I 0.072(5) 0.025(3) 0.064(5) 0.005(3) -0.027(4) -0.023(4) C6I 0.050(4) 0.032(3) 0.042(4) 0.002(3) -0.016(3) -0.023(3) C1J 0.034(3) 0.021(3) 0.033(3) -0.005(2) -0.009(2) -0.008(2) C2J 0.040(4) 0.035(3) 0.039(3) -0.004(3) 0.004(3) -0.021(3) C3J 0.041(4) 0.056(5) 0.059(5) -0.012(4) 0.010(3) -0.022(4) C4J 0.041(4) 0.049(4) 0.066(5) -0.020(4) 0.010(4) -0.010(3) C5J 0.047(4) 0.031(3) 0.058(4) -0.015(3) -0.003(3) -0.009(3) C6J 0.036(3) 0.028(3) 0.054(4) -0.009(3) 0.000(3) -0.017(3) C1K 0.024(3) 0.027(3) 0.037(3) 0.000(2) -0.002(2) -0.014(2) C2K 0.041(4) 0.043(4) 0.043(4) -0.007(3) 0.002(3) -0.027(3) C3K 0.064(5) 0.061(5) 0.037(4) 0.001(3) 0.008(3) -0.035(4) C4K 0.057(5) 0.045(4) 0.065(5) 0.003(4) 0.010(4) -0.031(4) C5K 0.046(4) 0.030(3) 0.078(5) -0.001(3) -0.001(4) -0.026(3) C6K 0.039(3) 0.023(3) 0.044(3) -0.004(2) -0.003(3) -0.016(3) C1L 0.035(3) 0.019(3) 0.034(3) -0.001(2) -0.009(2) -0.014(2) C2L 0.049(4) 0.031(3) 0.042(4) -0.007(3) -0.011(3) -0.020(3) C3L 0.051(4) 0.040(4) 0.053(4) -0.002(3) -0.021(3) -0.016(3) C4L 0.078(6) 0.047(4) 0.045(4) 0.007(3) -0.034(4) -0.029(4) C5L 0.076(6) 0.054(5) 0.037(4) 0.006(3) -0.013(4) -0.038(4) C6L 0.053(4) 0.035(3) 0.041(3) 0.000(3) -0.009(3) -0.028(3) P5 0.0588(13) 0.0425(11) 0.0575(12) -0.0122(9) -0.0159(10) -0.0088(9) F1 0.074(3) 0.086(4) 0.106(4) -0.046(3) -0.019(3) -0.029(3) F2 0.077(4) 0.080(4) 0.083(4) -0.034(3) 0.011(3) -0.022(3) F3 0.079(3) 0.059(3) 0.114(4) -0.029(3) -0.007(3) -0.036(3) F4 0.057(3) 0.071(3) 0.103(4) -0.042(3) -0.014(3) -0.005(3) F5 0.148(6) 0.098(5) 0.077(4) 0.028(3) -0.035(4) -0.025(4) F6 0.063(3) 0.065(3) 0.073(3) 0.005(2) -0.015(2) -0.021(3) C1S 0.073(6) 0.051(5) 0.064(5) -0.016(4) 0.003(4) -0.027(4) O1S 0.049(3) 0.071(4) 0.112(5) -0.041(4) -0.005(3) -0.012(3) C2S 0.104(9) 0.098(8) 0.093(8) -0.015(6) -0.027(7) -0.041(7) O2S 0.096(6) 0.086(5) 0.131(7) -0.009(5) -0.026(5) -0.032(5) C3S 0.133(10) 0.047(5) 0.081(7) 0.009(5) -0.001(7) -0.018(6) Cl1A 0.1002(19) 0.0816(17) 0.0867(17) -0.0370(14) 0.0032(14) -0.0312(15) Cl1B 0.148(3) 0.117(2) 0.101(2) -0.0539(19) 0.052(2) -0.075(2) C4S 0.115(10) 0.055(7) 0.185(14) -0.010(8) 0.009(9) -0.038(7) Cl2A 0.098(3) 0.145(4) 0.230(5) 0.051(4) -0.022(3) 0.005(3) Cl2B 0.102(2) 0.108(2) 0.0829(17) -0.0059(16) -0.0104(15) -0.0500(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P2 2.2671(13) . ? Pt1 P1 2.3011(14) . ? Pt1 S2 2.3209(13) . ? Pt1 S1 2.3667(13) . ? Pt2 P3 2.2933(14) . ? Pt2 P4 2.3052(13) . ? Pt2 S2 2.3363(13) . ? Pt2 S1 2.3594(13) . ? S1 C1 1.850(6) . ? P1 C1A 1.816(6) . ? P1 C1B 1.821(6) . ? P1 C1C 1.834(6) . ? P2 C1F 1.811(6) . ? P2 C1D 1.822(6) . ? P2 C1E 1.832(5) . ? P3 C1H 1.814(6) . ? P3 C1G 1.824(6) . ? P3 C1I 1.835(6) . ? P4 C1J 1.816(6) . ? P4 C1K 1.818(6) . ? P4 C1L 1.819(5) . ? C1 C2 1.499(8) . ? C2 C3 1.366(8) . ? C2 C7 1.385(8) . ? C3 C4 1.398(9) . ? C4 C5 1.369(11) . ? C5 C6 1.366(10) . ? C6 C7 1.387(9) . ? C1A C6A 1.390(7) . ? C1A C2A 1.397(8) . ? C2A C3A 1.392(9) . ? C3A C4A 1.402(9) . ? C4A C5A 1.363(9) . ? C5A C6A 1.380(8) . ? C1B C6B 1.380(8) . ? C1B C2B 1.393(8) . ? C2B C3B 1.369(8) . ? C3B C4B 1.383(10) . ? C4B C5B 1.359(10) . ? C5B C6B 1.376(9) . ? C1C C2C 1.387(8) . ? C1C C6C 1.389(9) . ? C2C C3C 1.389(8) . ? C3C C4C 1.392(11) . ? C4C C5C 1.364(10) . ? C5C C6C 1.379(8) . ? C1D C2D 1.388(8) . ? C1D C6D 1.393(8) . ? C2D C3D 1.387(8) . ? C3D C4D 1.347(10) . ? C4D C5D 1.372(11) . ? C5D C6D 1.377(9) . ? C1E C6E 1.381(8) . ? C1E C2E 1.390(8) . ? C2E C3E 1.367(9) . ? C3E C4E 1.367(10) . ? C4E C5E 1.374(10) . ? C5E C6E 1.370(9) . ? C1F C6F 1.384(8) . ? C1F C2F 1.385(8) . ? C2F C3F 1.384(9) . ? C3F C4F 1.374(11) . ? C4F C5F 1.368(10) . ? C5F C6F 1.389(9) . ? C1G C2G 1.380(9) . ? C1G C6G 1.390(8) . ? C2G C3G 1.385(9) . ? C3G C4G 1.379(10) . ? C4G C5G 1.361(11) . ? C5G C6G 1.381(9) . ? C1H C2H 1.379(8) . ? C1H C6H 1.396(8) . ? C2H C3H 1.383(9) . ? C3H C4H 1.370(10) . ? C4H C5H 1.373(10) . ? C5H C6H 1.375(10) . ? C1I C2I 1.388(9) . ? C1I C6I 1.389(9) . ? C2I C3I 1.399(9) . ? C3I C4I 1.364(12) . ? C4I C5I 1.363(11) . ? C5I C6I 1.389(8) . ? C1J C6J 1.380(8) . ? C1J C2J 1.391(8) . ? C2J C3J 1.362(9) . ? C3J C4J 1.372(10) . ? C4J C5J 1.362(10) . ? C5J C6J 1.395(9) . ? C1K C2K 1.377(8) . ? C1K C6K 1.383(8) . ? C2K C3K 1.399(9) . ? C3K C4K 1.368(10) . ? C4K C5K 1.365(10) . ? C5K C6K 1.377(9) . ? C1L C6L 1.381(8) . ? C1L C2L 1.391(9) . ? C2L C3L 1.377(9) . ? C3L C4L 1.367(11) . ? C4L C5L 1.369(11) . ? C5L C6L 1.397(9) . ? P5 F5 1.554(6) . ? P5 F3 1.570(5) . ? P5 F2 1.587(5) . ? P5 F4 1.592(5) . ? P5 F6 1.594(5) . ? P5 F1 1.604(5) . ? C1S O1S 1.394(9) . ? C2S O2S 1.398(11) . ? C3S Cl1B 1.661(10) . ? C3S Cl1A 1.731(10) . ? C4S Cl2A 1.690(13) . ? C4S Cl2B 1.717(12) . ? O1W O2W 1.10(4) . ? O1W O1W 1.55(6) 2_766 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Pt1 P1 98.71(5) . . ? P2 Pt1 S2 92.30(5) . . ? P1 Pt1 S2 168.81(5) . . ? P2 Pt1 S1 172.61(5) . . ? P1 Pt1 S1 87.69(5) . . ? S2 Pt1 S1 81.45(5) . . ? P3 Pt2 P4 102.43(5) . . ? P3 Pt2 S2 84.11(5) . . ? P4 Pt2 S2 172.53(5) . . ? P3 Pt2 S1 164.89(5) . . ? P4 Pt2 S1 91.92(5) . . ? S2 Pt2 S1 81.29(5) . . ? C1 S1 Pt2 105.0(2) . . ? C1 S1 Pt1 100.13(19) . . ? Pt2 S1 Pt1 89.96(4) . . ? Pt1 S2 Pt2 91.66(5) . . ? C1A P1 C1B 107.6(3) . . ? C1A P1 C1C 100.8(3) . . ? C1B P1 C1C 103.4(3) . . ? C1A P1 Pt1 111.84(18) . . ? C1B P1 Pt1 108.79(18) . . ? C1C P1 Pt1 123.28(18) . . ? C1F P2 C1D 110.2(3) . . ? C1F P2 C1E 101.3(2) . . ? C1D P2 C1E 103.3(2) . . ? C1F P2 Pt1 115.00(19) . . ? C1D P2 Pt1 109.53(18) . . ? C1E P2 Pt1 116.66(17) . . ? C1H P3 C1G 106.7(3) . . ? C1H P3 C1I 102.8(3) . . ? C1G P3 C1I 101.4(3) . . ? C1H P3 Pt2 113.33(19) . . ? C1G P3 Pt2 109.36(19) . . ? C1I P3 Pt2 121.82(19) . . ? C1J P4 C1K 106.0(3) . . ? C1J P4 C1L 104.3(3) . . ? C1K P4 C1L 102.7(3) . . ? C1J P4 Pt2 112.70(19) . . ? C1K P4 Pt2 117.04(19) . . ? C1L P4 Pt2 112.85(17) . . ? C2 C1 S1 112.1(4) . . ? C3 C2 C7 119.1(6) . . ? C3 C2 C1 121.2(6) . . ? C7 C2 C1 119.8(6) . . ? C2 C3 C4 120.0(6) . . ? C5 C4 C3 120.5(7) . . ? C6 C5 C4 119.7(6) . . ? C5 C6 C7 120.0(7) . . ? C2 C7 C6 120.6(6) . . ? C6A C1A C2A 119.6(5) . . ? C6A C1A P1 120.8(4) . . ? C2A C1A P1 119.5(4) . . ? C3A C2A C1A 119.6(6) . . ? C2A C3A C4A 119.7(6) . . ? C5A C4A C3A 120.1(6) . . ? C4A C5A C6A 120.7(6) . . ? C5A C6A C1A 120.2(6) . . ? C6B C1B C2B 118.0(5) . . ? C6B C1B P1 124.9(5) . . ? C2B C1B P1 117.1(4) . . ? C3B C2B C1B 121.3(6) . . ? C2B C3B C4B 119.3(6) . . ? C5B C4B C3B 120.1(6) . . ? C4B C5B C6B 120.6(6) . . ? C5B C6B C1B 120.6(6) . . ? C2C C1C C6C 118.8(5) . . ? C2C C1C P1 123.0(5) . . ? C6C C1C P1 118.2(4) . . ? C1C C2C C3C 120.1(6) . . ? C2C C3C C4C 119.9(7) . . ? C5C C4C C3C 120.0(6) . . ? C4C C5C C6C 120.3(7) . . ? C5C C6C C1C 120.9(6) . . ? C2D C1D C6D 119.4(6) . . ? C2D C1D P2 115.7(4) . . ? C6D C1D P2 124.9(5) . . ? C3D C2D C1D 119.5(6) . . ? C4D C3D C2D 121.2(7) . . ? C3D C4D C5D 119.3(6) . . ? C4D C5D C6D 121.7(7) . . ? C5D C6D C1D 118.8(7) . . ? C6E C1E C2E 118.2(5) . . ? C6E C1E P2 119.4(4) . . ? C2E C1E P2 122.4(4) . . ? C3E C2E C1E 120.8(6) . . ? C4E C3E C2E 120.2(6) . . ? C3E C4E C5E 119.8(6) . . ? C6E C5E C4E 120.3(6) . . ? C5E C6E C1E 120.6(6) . . ? C6F C1F C2F 119.1(5) . . ? C6F C1F P2 119.3(4) . . ? C2F C1F P2 121.6(5) . . ? C3F C2F C1F 120.0(6) . . ? C4F C3F C2F 120.5(7) . . ? C5F C4F C3F 119.9(7) . . ? C4F C5F C6F 120.1(7) . . ? C1F C6F C5F 120.3(6) . . ? C2G C1G C6G 119.0(6) . . ? C2G C1G P3 118.4(4) . . ? C6G C1G P3 122.6(5) . . ? C1G C2G C3G 120.6(6) . . ? C4G C3G C2G 120.0(7) . . ? C5G C4G C3G 119.4(6) . . ? C4G C5G C6G 121.4(7) . . ? C5G C6G C1G 119.5(7) . . ? C2H C1H C6H 119.3(6) . . ? C2H C1H P3 120.7(4) . . ? C6H C1H P3 120.0(5) . . ? C1H C2H C3H 119.9(6) . . ? C4H C3H C2H 121.0(6) . . ? C3H C4H C5H 119.0(7) . . ? C4H C5H C6H 121.3(7) . . ? C5H C6H C1H 119.5(6) . . ? C2I C1I C6I 119.4(6) . . ? C2I C1I P3 121.8(5) . . ? C6I C1I P3 118.6(5) . . ? C1I C2I C3I 119.5(7) . . ? C4I C3I C2I 120.7(7) . . ? C5I C4I C3I 119.6(6) . . ? C4I C5I C6I 121.4(7) . . ? C5I C6I C1I 119.3(6) . . ? C6J C1J C2J 118.3(6) . . ? C6J C1J P4 122.3(5) . . ? C2J C1J P4 119.4(4) . . ? C3J C2J C1J 120.8(6) . . ? C2J C3J C4J 120.4(7) . . ? C5J C4J C3J 120.3(7) . . ? C4J C5J C6J 119.6(6) . . ? C1J C6J C5J 120.5(6) . . ? C2K C1K C6K 118.8(5) . . ? C2K C1K P4 120.0(4) . . ? C6K C1K P4 121.1(5) . . ? C1K C2K C3K 120.1(6) . . ? C4K C3K C2K 119.2(7) . . ? C5K C4K C3K 121.5(6) . . ? C4K C5K C6K 118.9(6) . . ? C5K C6K C1K 121.4(6) . . ? C6L C1L C2L 119.3(5) . . ? C6L C1L P4 120.3(5) . . ? C2L C1L P4 120.2(5) . . ? C3L C2L C1L 120.0(7) . . ? C4L C3L C2L 120.6(7) . . ? C3L C4L C5L 120.3(6) . . ? C4L C5L C6L 119.9(7) . . ? C1L C6L C5L 120.0(7) . . ? F5 P5 F3 92.6(4) . . ? F5 P5 F2 90.8(4) . . ? F3 P5 F2 91.2(3) . . ? F5 P5 F4 90.0(4) . . ? F3 P5 F4 89.6(3) . . ? F2 P5 F4 178.8(4) . . ? F5 P5 F6 177.4(4) . . ? F3 P5 F6 89.8(3) . . ? F2 P5 F6 90.4(3) . . ? F4 P5 F6 88.8(3) . . ? F5 P5 F1 88.6(4) . . ? F3 P5 F1 178.4(3) . . ? F2 P5 F1 89.9(3) . . ? F4 P5 F1 89.3(3) . . ? F6 P5 F1 89.1(3) . . ? Cl1B C3S Cl1A 114.1(6) . . ? Cl2A C4S Cl2B 113.3(7) . . ? O2W O1W O1W 157(5) . 2_766 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 3.732 _refine_diff_density_min -1.801 _refine_diff_density_rms 0.181 # Attachment '8a.B707526J_revised_cif.cif' data_6191 _database_code_depnum_ccdc_archive 'CCDC 647939' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C72 H74 Cl8 F12 P6 Pt2 S2' _chemical_formula_weight 2091.03 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' 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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.5578(11) _cell_length_b 24.083(2) _cell_length_c 27.457(2) _cell_angle_alpha 112.135(2) _cell_angle_beta 101.057(2) _cell_angle_gamma 94.877(2) _cell_volume 8027.4(11) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 8444 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 22.08 _exptl_crystal_description BLOCK _exptl_crystal_colour COLOURLESS _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.730 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4112 _exptl_absorpt_coefficient_mu 3.988 _exptl_absorpt_correction_type 'Sadabs, (Sheldrick 2001)' _exptl_absorpt_correction_T_min 0.2984 _exptl_absorpt_correction_T_max 0.6052 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 105933 _diffrn_reflns_av_R_equivalents 0.0897 _diffrn_reflns_av_sigmaI/netI 0.1090 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.47 _diffrn_reflns_theta_max 27.50 _reflns_number_total 36846 _reflns_number_gt 21540 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1260P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment contr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 36846 _refine_ls_number_parameters 1870 _refine_ls_number_restraints 22 _refine_ls_R_factor_all 0.1350 _refine_ls_R_factor_gt 0.0814 _refine_ls_wR_factor_ref 0.2439 _refine_ls_wR_factor_gt 0.2158 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.73938(3) 0.207724(17) -0.007009(17) 0.03705(12) Uani 1 1 d . . . Pt2 Pt 0.75902(3) 0.358386(17) 0.052701(16) 0.03643(12) Uani 1 1 d . . . Pt3 Pt 0.28301(3) 0.803060(17) 0.523526(17) 0.03771(12) Uani 1 1 d . . . Pt4 Pt 0.25535(3) 0.652289(17) 0.455100(17) 0.03759(12) Uani 1 1 d . . . P1 P 0.5966(2) 0.13905(13) -0.06215(12) 0.0457(7) Uani 1 1 d . . . P2 P 0.7867(2) 0.14109(12) 0.03069(12) 0.0431(7) Uani 1 1 d . . . P3 P 0.6409(2) 0.41652(13) 0.04125(13) 0.0448(7) Uani 1 1 d . . . P4 P 0.8324(2) 0.42178(13) 0.14028(12) 0.0445(7) Uani 1 1 d . . . P5 P 0.4246(2) 0.86973(13) 0.58401(12) 0.0425(7) Uani 1 1 d . . . P6 P 0.2432(3) 0.87530(13) 0.49200(13) 0.0495(8) Uani 1 1 d . . . P7 P 0.3712(2) 0.59105(13) 0.46120(13) 0.0464(7) Uani 1 1 d . . . P8 P 0.1774(2) 0.59393(12) 0.36694(12) 0.0443(7) Uani 1 1 d . . . S1 S 0.6886(2) 0.28426(12) -0.03599(11) 0.0412(6) Uani 1 1 d . . . S2 S 0.8695(2) 0.28812(11) 0.05737(11) 0.0392(6) Uani 1 1 d . . . S3 S 0.3311(2) 0.72162(11) 0.54619(11) 0.0399(6) Uani 1 1 d . . . S4 S 0.1498(2) 0.72625(11) 0.45663(11) 0.0410(6) Uani 1 1 d . . . C1 C 0.7742(11) 0.2967(6) -0.0766(5) 0.068(4) Uani 1 1 d . . . H1A H 0.7786 0.3387 -0.0737 0.082 Uiso 1 1 calc R . . H1B H 0.8427 0.2911 -0.0621 0.082 Uiso 1 1 calc R . . C2 C 0.7381(10) 0.2540(6) -0.1350(5) 0.054(3) Uani 1 1 d . . . C3 C 0.6444(11) 0.2497(7) -0.1663(5) 0.069(4) Uani 1 1 d . . . H3 H 0.5994 0.2743 -0.1503 0.082 Uiso 1 1 calc R . . C4 C 0.6132(13) 0.2122(8) -0.2190(6) 0.083(5) Uani 1 1 d . . . H4 H 0.5472 0.2104 -0.2387 0.099 Uiso 1 1 calc R . . C5 C 0.6755(13) 0.1774(8) -0.2435(6) 0.081(5) Uani 1 1 d . . . H5 H 0.6540 0.1507 -0.2803 0.098 Uiso 1 1 calc R . . C6 C 0.7663(16) 0.1812(11) -0.2156(7) 0.147(11) Uani 1 1 d . . . H6 H 0.8118 0.1586 -0.2332 0.177 Uiso 1 1 calc R . . C7 C 0.7979(12) 0.2167(10) -0.1620(6) 0.121(8) Uani 1 1 d . . . H7 H 0.8626 0.2156 -0.1428 0.145 Uiso 1 1 calc R . . C8 C 0.9750(9) 0.3091(5) 0.0313(5) 0.052(3) Uani 1 1 d . . . H8A H 0.9467 0.3152 -0.0015 0.063 Uiso 1 1 calc R . . H8B H 1.0157 0.3478 0.0583 0.063 Uiso 1 1 calc R . . C9 C 1.0433(8) 0.2630(5) 0.0183(4) 0.044(3) Uani 1 1 d . . . C10 C 1.1044(9) 0.2517(5) 0.0586(5) 0.056(3) Uani 1 1 d . . . H10 H 1.1018 0.2730 0.0948 0.067 Uiso 1 1 calc R . . C11 C 1.1695(10) 0.2100(6) 0.0472(6) 0.063(4) Uani 1 1 d . . . H11 H 1.2075 0.2018 0.0754 0.076 Uiso 1 1 calc R . . C12 C 1.1791(11) 0.1809(6) -0.0037(7) 0.073(4) Uani 1 1 d . . . H12 H 1.2255 0.1538 -0.0114 0.088 Uiso 1 1 calc R . . C13 C 1.1166(13) 0.1925(7) -0.0455(7) 0.085(5) Uani 1 1 d . . . H13 H 1.1204 0.1721 -0.0816 0.102 Uiso 1 1 calc R . . C14 C 1.0528(11) 0.2320(7) -0.0340(6) 0.075(4) Uani 1 1 d . . . H14 H 1.0128 0.2392 -0.0624 0.089 Uiso 1 1 calc R . . C15 C 0.5318(9) 0.1025(5) -0.0272(5) 0.058(3) Uani 1 1 d . . . H15A H 0.5106 0.1340 0.0017 0.069 Uiso 1 1 calc R . . H15B H 0.4698 0.0755 -0.0529 0.069 Uiso 1 1 calc R . . C16 C 0.5933(9) 0.0657(5) -0.0026(5) 0.057(3) Uani 1 1 d . . . H16A H 0.6204 0.0368 -0.0306 0.069 Uiso 1 1 calc R . . H16B H 0.5476 0.0422 0.0091 0.069 Uiso 1 1 calc R . . C17 C 0.6817(8) 0.1040(5) 0.0456(4) 0.047(3) Uani 1 1 d . . . H17A H 0.7084 0.0778 0.0631 0.056 Uiso 1 1 calc R . . H17B H 0.6549 0.1354 0.0720 0.056 Uiso 1 1 calc R . . C18 C 0.6771(9) 0.4985(5) 0.0832(5) 0.052(3) Uani 1 1 d . . . H18A H 0.7313 0.5152 0.0710 0.063 Uiso 1 1 calc R . . H18B H 0.6181 0.5180 0.0773 0.063 Uiso 1 1 calc R . . C19 C 0.7140(10) 0.5151(5) 0.1441(5) 0.065(4) Uani 1 1 d . . . H19A H 0.7156 0.5587 0.1639 0.078 Uiso 1 1 calc R . . H19B H 0.6657 0.4928 0.1554 0.078 Uiso 1 1 calc R . . C20 C 0.8197(10) 0.5003(5) 0.1587(5) 0.064(4) Uani 1 1 d . . . H20A H 0.8460 0.5215 0.1980 0.076 Uiso 1 1 calc R . . H20B H 0.8642 0.5176 0.1418 0.076 Uiso 1 1 calc R . . C21 C 0.2542(10) 0.6979(5) 0.5860(5) 0.054(3) Uani 1 1 d . . . H21A H 0.1817 0.6919 0.5685 0.065 Uiso 1 1 calc R . . H21B H 0.2694 0.6587 0.5857 0.065 Uiso 1 1 calc R . . C22 C 0.2733(9) 0.7425(5) 0.6429(5) 0.047(3) Uani 1 1 d . . . C23 C 0.3611(10) 0.7493(6) 0.6781(5) 0.065(4) Uani 1 1 d . . . H23 H 0.4111 0.7268 0.6656 0.078 Uiso 1 1 calc R . . C24 C 0.3813(13) 0.7883(7) 0.7320(6) 0.080(4) Uani 1 1 d . . . H24 H 0.4450 0.7935 0.7555 0.096 Uiso 1 1 calc R . . C25 C 0.3076(15) 0.8188(7) 0.7507(6) 0.081(5) Uani 1 1 d . . . H25 H 0.3191 0.8439 0.7877 0.098 Uiso 1 1 calc R . . C26 C 0.2201(17) 0.8137(10) 0.7174(7) 0.115(8) Uani 1 1 d . . . H26 H 0.1707 0.8365 0.7303 0.138 Uiso 1 1 calc R . . C27 C 0.2008(11) 0.7748(8) 0.6633(6) 0.082(5) Uani 1 1 d . . . H27 H 0.1372 0.7703 0.6401 0.099 Uiso 1 1 calc R . . C28 C 0.0490(9) 0.7087(5) 0.4871(6) 0.061(3) Uani 1 1 d . . . H28A H 0.0150 0.6664 0.4658 0.073 Uiso 1 1 calc R . . H28B H 0.0799 0.7126 0.5238 0.073 Uiso 1 1 calc R . . C29 C -0.0292(9) 0.7497(5) 0.4899(5) 0.051(3) Uani 1 1 d . . . C30 C -0.0760(10) 0.7604(6) 0.4464(6) 0.068(4) Uani 1 1 d . . . H30 H -0.0579 0.7427 0.4132 0.081 Uiso 1 1 calc R . . C31 C -0.1487(11) 0.7964(7) 0.4506(7) 0.076(4) Uani 1 1 d . . . H31 H -0.1790 0.8033 0.4200 0.091 Uiso 1 1 calc R . . C32 C -0.1784(11) 0.8221(7) 0.4954(7) 0.080(5) Uani 1 1 d . . . H32 H -0.2297 0.8461 0.4968 0.097 Uiso 1 1 calc R . . C33 C -0.1304(12) 0.8126(7) 0.5426(7) 0.085(5) Uani 1 1 d . . . H33 H -0.1506 0.8296 0.5753 0.101 Uiso 1 1 calc R . . C34 C -0.0562(11) 0.7787(7) 0.5388(6) 0.073(4) Uani 1 1 d . . . H34 H -0.0215 0.7744 0.5699 0.087 Uiso 1 1 calc R . . C35 C 0.4939(9) 0.9120(5) 0.5552(5) 0.058(3) Uani 1 1 d . . . H35A H 0.5563 0.9362 0.5824 0.069 Uiso 1 1 calc R . . H35B H 0.5143 0.8829 0.5244 0.069 Uiso 1 1 calc R . . C36 C 0.4362(9) 0.9542(6) 0.5362(5) 0.057(3) Uani 1 1 d . . . H36A H 0.4841 0.9812 0.5289 0.068 Uiso 1 1 calc R . . H36B H 0.4070 0.9795 0.5652 0.068 Uiso 1 1 calc R . . C37 C 0.3502(10) 0.9198(6) 0.4848(5) 0.063(4) Uani 1 1 d . . . H37A H 0.3796 0.8924 0.4569 0.075 Uiso 1 1 calc R . . H37B H 0.3241 0.9495 0.4715 0.075 Uiso 1 1 calc R . . C38 C 0.3349(11) 0.5104(5) 0.4138(5) 0.064(4) Uani 1 1 d . . . H38A H 0.3949 0.4906 0.4161 0.077 Uiso 1 1 calc R . . H38B H 0.2832 0.4905 0.4252 0.077 Uiso 1 1 calc R . . C39 C 0.2929(11) 0.5002(6) 0.3545(6) 0.074(4) Uani 1 1 d . . . H39A H 0.2927 0.4579 0.3310 0.089 Uiso 1 1 calc R . . H39B H 0.3378 0.5264 0.3449 0.089 Uiso 1 1 calc R . . C40 C 0.1839(10) 0.5142(5) 0.3445(5) 0.064(4) Uani 1 1 d . . . H40A H 0.1441 0.4967 0.3631 0.077 Uiso 1 1 calc R . . H40B H 0.1520 0.4942 0.3056 0.077 Uiso 1 1 calc R . . C1A C 0.4954(8) 0.1723(5) -0.0897(5) 0.049(3) Uani 1 1 d . . . C2A C 0.4715(12) 0.1590(6) -0.1443(6) 0.071(4) Uani 1 1 d . . . H2A H 0.5046 0.1324 -0.1681 0.086 Uiso 1 1 calc R . . C3A C 0.3961(14) 0.1869(8) -0.1626(7) 0.091(5) Uani 1 1 d . . . H3A H 0.3824 0.1820 -0.1990 0.109 Uiso 1 1 calc R . . C4A C 0.3396(12) 0.2222(8) -0.1287(8) 0.088(5) Uani 1 1 d . . . H4A H 0.2853 0.2378 -0.1429 0.106 Uiso 1 1 calc R . . C5A C 0.3638(11) 0.2333(7) -0.0759(6) 0.074(4) Uani 1 1 d . . . H5A H 0.3286 0.2586 -0.0524 0.088 Uiso 1 1 calc R . . C6A C 0.4418(9) 0.2073(6) -0.0554(5) 0.062(3) Uani 1 1 d . . . H6A H 0.4572 0.2138 -0.0186 0.074 Uiso 1 1 calc R . . C1B C 0.6208(9) 0.0789(5) -0.1189(5) 0.057(3) Uani 1 1 d . . . C2B C 0.7051(13) 0.0877(8) -0.1373(7) 0.132(9) Uani 1 1 d . . . H2B H 0.7519 0.1244 -0.1190 0.158 Uiso 1 1 calc R . . C3B C 0.7215(15) 0.0425(11) -0.1829(9) 0.176(13) Uani 1 1 d . . . H3B H 0.7782 0.0498 -0.1960 0.212 Uiso 1 1 calc R . . C4B C 0.6579(13) -0.0118(8) -0.2089(7) 0.107(7) Uani 1 1 d . . . H4B H 0.6726 -0.0429 -0.2382 0.128 Uiso 1 1 calc R . . C5B C 0.5745(14) -0.0202(6) -0.1923(5) 0.084(5) Uani 1 1 d . . . H5B H 0.5294 -0.0575 -0.2109 0.101 Uiso 1 1 calc R . . C6B C 0.5504(11) 0.0261(5) -0.1463(5) 0.067(4) Uani 1 1 d . . . H6B H 0.4897 0.0203 -0.1358 0.081 Uiso 1 1 calc R . . C1C C 0.8446(10) 0.0807(5) -0.0110(5) 0.050(3) Uani 1 1 d . . . C2C C 0.9025(13) 0.0952(6) -0.0419(7) 0.084(5) Uani 1 1 d . . . H2C H 0.9080 0.1344 -0.0419 0.100 Uiso 1 1 calc R . . C3C C 0.9523(15) 0.0533(8) -0.0727(8) 0.106(7) Uani 1 1 d . . . H3C H 0.9979 0.0649 -0.0904 0.128 Uiso 1 1 calc R . . C4C C 0.9352(13) -0.0057(7) -0.0777(7) 0.080(5) Uani 1 1 d . . . H4C H 0.9602 -0.0360 -0.1031 0.096 Uiso 1 1 calc R . . C5C C 0.8816(11) -0.0204(6) -0.0453(6) 0.070(4) Uani 1 1 d . . . H5C H 0.8777 -0.0593 -0.0448 0.084 Uiso 1 1 calc R . . C6C C 0.8322(10) 0.0233(5) -0.0129(5) 0.055(3) Uani 1 1 d . . . H6C H 0.7909 0.0127 0.0072 0.066 Uiso 1 1 calc R . . C1D C 0.8757(9) 0.1751(5) 0.0969(5) 0.046(3) Uani 1 1 d . . . C2D C 0.9740(10) 0.1653(6) 0.1043(6) 0.063(4) Uani 1 1 d . . . H2D H 0.9963 0.1404 0.0743 0.076 Uiso 1 1 calc R . . C3D C 1.0437(11) 0.1914(7) 0.1561(7) 0.079(4) Uani 1 1 d . . . H3D H 1.1105 0.1832 0.1617 0.095 Uiso 1 1 calc R . . C4D C 1.0070(13) 0.2298(7) 0.1977(6) 0.080(5) Uani 1 1 d . . . H4D H 1.0518 0.2499 0.2321 0.096 Uiso 1 1 calc R . . C5D C 0.9120(13) 0.2396(6) 0.1913(6) 0.070(4) Uani 1 1 d . . . H5D H 0.8900 0.2647 0.2213 0.084 Uiso 1 1 calc R . . C6D C 0.8444(11) 0.2131(6) 0.1407(5) 0.059(3) Uani 1 1 d . . . H6D H 0.7774 0.2211 0.1363 0.071 Uiso 1 1 calc R . . C1E C 0.6087(9) 0.4129(5) -0.0267(5) 0.048(3) Uani 1 1 d . . . C2E C 0.5139(9) 0.3827(6) -0.0632(5) 0.053(3) Uani 1 1 d . . . H2E H 0.4632 0.3653 -0.0517 0.064 Uiso 1 1 calc R . . C3E C 0.4953(11) 0.3785(6) -0.1148(5) 0.065(4) Uani 1 1 d . . . H3E H 0.4328 0.3569 -0.1392 0.078 Uiso 1 1 calc R . . C4E C 0.5675(13) 0.4058(7) -0.1320(6) 0.077(4) Uani 1 1 d . . . H4E H 0.5532 0.4034 -0.1677 0.092 Uiso 1 1 calc R . . C5E C 0.6576(13) 0.4357(7) -0.0979(6) 0.076(4) Uani 1 1 d . . . H5E H 0.7058 0.4549 -0.1096 0.091 Uiso 1 1 calc R . . C6E C 0.6803(10) 0.4383(6) -0.0461(6) 0.064(4) Uani 1 1 d . . . H6E H 0.7453 0.4576 -0.0232 0.077 Uiso 1 1 calc R . . C1F C 0.5199(9) 0.3946(5) 0.0536(5) 0.052(3) Uani 1 1 d . . . C2F C 0.5058(10) 0.3427(6) 0.0649(5) 0.059(3) Uani 1 1 d . . . H2F H 0.5591 0.3205 0.0671 0.071 Uiso 1 1 calc R . . C3F C 0.4134(12) 0.3244(7) 0.0728(6) 0.076(4) Uani 1 1 d . . . H3F H 0.4042 0.2904 0.0815 0.091 Uiso 1 1 calc R . . C4F C 0.3307(12) 0.3572(7) 0.0678(7) 0.084(5) Uani 1 1 d . . . H4F H 0.2681 0.3452 0.0740 0.101 Uiso 1 1 calc R . . C5F C 0.3436(11) 0.4061(8) 0.0539(7) 0.084(5) Uani 1 1 d . . . H5F H 0.2892 0.4264 0.0481 0.101 Uiso 1 1 calc R . . C6F C 0.4401(12) 0.4246(7) 0.0487(7) 0.081(5) Uani 1 1 d . . . H6F H 0.4505 0.4596 0.0415 0.097 Uiso 1 1 calc R . . C1I C 0.7845(9) 0.3994(5) 0.1877(5) 0.055(3) Uani 1 1 d . . . C2I C 0.8229(13) 0.4322(7) 0.2440(5) 0.086(5) Uani 1 1 d . . . H2I H 0.8689 0.4690 0.2570 0.103 Uiso 1 1 calc R . . C3I C 0.7939(18) 0.4112(9) 0.2803(8) 0.123(8) Uani 1 1 d . . . H3I H 0.8234 0.4318 0.3177 0.148 Uiso 1 1 calc R . . C4I C 0.7202(14) 0.3590(7) 0.2607(8) 0.092(5) Uani 1 1 d . . . H4I H 0.6940 0.3468 0.2852 0.111 Uiso 1 1 calc R . . C5I C 0.6861(11) 0.3258(7) 0.2072(6) 0.072(4) Uani 1 1 d . . . H5I H 0.6393 0.2894 0.1947 0.086 Uiso 1 1 calc R . . C6I C 0.7187(9) 0.3442(6) 0.1707(6) 0.059(3) Uani 1 1 d . . . H6I H 0.6963 0.3194 0.1335 0.071 Uiso 1 1 calc R . . C1J C 0.9684(8) 0.4236(5) 0.1575(4) 0.043(3) Uani 1 1 d . . . C2J C 1.0109(10) 0.3915(6) 0.1861(4) 0.055(3) Uani 1 1 d . . . H2J H 0.9684 0.3705 0.1992 0.066 Uiso 1 1 calc R . . C3J C 1.1133(11) 0.3892(6) 0.1959(6) 0.067(4) Uani 1 1 d . . . H3J H 1.1410 0.3680 0.2164 0.081 Uiso 1 1 calc R . . C4J C 1.1723(12) 0.4175(7) 0.1761(6) 0.081(5) Uani 1 1 d . . . H4J H 1.2422 0.4153 0.1827 0.098 Uiso 1 1 calc R . . C5J C 1.1376(10) 0.4495(6) 0.1465(6) 0.067(4) Uani 1 1 d . . . H5J H 1.1818 0.4684 0.1326 0.081 Uiso 1 1 calc R . . C6J C 1.0324(10) 0.4533(5) 0.1375(5) 0.055(3) Uani 1 1 d . . . H6J H 1.0058 0.4757 0.1181 0.066 Uiso 1 1 calc R . . C1K C 0.3928(10) 0.9271(5) 0.6419(5) 0.051(3) Uani 1 1 d . . . C2K C 0.4535(12) 0.9841(5) 0.6681(5) 0.078(5) Uani 1 1 d . . . H2K H 0.5116 0.9939 0.6571 0.093 Uiso 1 1 calc R . . C3K C 0.4248(15) 1.0263(6) 0.7118(6) 0.093(6) Uani 1 1 d . . . H3K H 0.4622 1.0661 0.7292 0.112 Uiso 1 1 calc R . . C4K C 0.3463(13) 1.0115(7) 0.7291(6) 0.078(5) Uani 1 1 d . . . H4K H 0.3304 1.0403 0.7595 0.094 Uiso 1 1 calc R . . C5K C 0.2894(13) 0.9562(9) 0.7038(7) 0.108(7) Uani 1 1 d . . . H5K H 0.2329 0.9465 0.7160 0.130 Uiso 1 1 calc R . . C6K C 0.3131(11) 0.9131(7) 0.6595(6) 0.083(5) Uani 1 1 d . . . H6K H 0.2732 0.8739 0.6420 0.099 Uiso 1 1 calc R . . C1L C 0.5216(8) 0.8342(5) 0.6105(5) 0.047(3) Uani 1 1 d . . . C2L C 0.5428(11) 0.8418(6) 0.6636(5) 0.059(3) Uani 1 1 d . . . H2L H 0.5078 0.8668 0.6873 0.071 Uiso 1 1 calc R . . C3L C 0.6154(13) 0.8132(7) 0.6827(6) 0.082(5) Uani 1 1 d . . . H3L H 0.6276 0.8180 0.7190 0.099 Uiso 1 1 calc R . . C4L C 0.6691(12) 0.7785(7) 0.6500(8) 0.091(5) Uani 1 1 d . . . H4L H 0.7188 0.7596 0.6635 0.109 Uiso 1 1 calc R . . C5L C 0.6498(11) 0.7710(7) 0.5960(7) 0.075(4) Uani 1 1 d . . . H5L H 0.6864 0.7468 0.5728 0.090 Uiso 1 1 calc R . . C6L C 0.5769(10) 0.7993(6) 0.5765(6) 0.064(4) Uani 1 1 d . . . H6L H 0.5648 0.7948 0.5402 0.077 Uiso 1 1 calc R . . C1M C 0.1779(10) 0.9284(5) 0.5326(5) 0.056(3) Uani 1 1 d . . . C2M C 0.1892(13) 0.9885(7) 0.5371(8) 0.108(7) Uani 1 1 d . . . H2M H 0.2340 1.0022 0.5202 0.129 Uiso 1 1 calc R . . C3M C 0.1318(14) 1.0281(6) 0.5676(10) 0.127(9) Uani 1 1 d . . . H3M H 0.1384 1.0686 0.5708 0.153 Uiso 1 1 calc R . . C4M C 0.0674(12) 1.0091(6) 0.5926(7) 0.092(6) Uani 1 1 d . . . H4M H 0.0322 1.0366 0.6142 0.110 Uiso 1 1 calc R . . C5M C 0.0534(15) 0.9480(8) 0.5861(8) 0.105(6) Uani 1 1 d . . . H5M H 0.0060 0.9334 0.6012 0.126 Uiso 1 1 calc R . . C6M C 0.1111(12) 0.9103(6) 0.5571(6) 0.077(5) Uani 1 1 d . . . H6M H 0.1041 0.8699 0.5540 0.093 Uiso 1 1 calc R . . C1N C 0.1605(10) 0.8450(5) 0.4237(5) 0.057(3) Uani 1 1 d . . . C2N C 0.0652(11) 0.8555(7) 0.4123(6) 0.070(4) Uani 1 1 d . . . H2N H 0.0372 0.8786 0.4407 0.085 Uiso 1 1 calc R . . C3N C 0.0066(14) 0.8326(7) 0.3592(7) 0.087(5) Uani 1 1 d . . . H3N H -0.0583 0.8429 0.3517 0.104 Uiso 1 1 calc R . . C4N C 0.0437(14) 0.7950(8) 0.3177(7) 0.086(5) Uani 1 1 d . . . H4N H 0.0032 0.7765 0.2820 0.103 Uiso 1 1 calc R . . C5N C 0.1403(15) 0.7857(7) 0.3301(6) 0.087(5) Uani 1 1 d . . . H5N H 0.1676 0.7617 0.3018 0.105 Uiso 1 1 calc R . . C6N C 0.1990(11) 0.8085(6) 0.3803(5) 0.063(3) Uani 1 1 d . . . H6N H 0.2657 0.8003 0.3868 0.075 Uiso 1 1 calc R . . C1O C 0.4929(9) 0.6174(5) 0.4527(5) 0.053(3) Uani 1 1 d . . . C2O C 0.5091(10) 0.6704(6) 0.4447(5) 0.059(3) Uani 1 1 d . . . H2O H 0.4558 0.6928 0.4434 0.071 Uiso 1 1 calc R . . C3O C 0.6011(11) 0.6910(7) 0.4387(6) 0.074(4) Uani 1 1 d . . . H3O H 0.6094 0.7257 0.4309 0.089 Uiso 1 1 calc R . . C4O C 0.6838(11) 0.6602(7) 0.4441(6) 0.076(4) Uani 1 1 d . . . H4O H 0.7485 0.6750 0.4418 0.092 Uiso 1 1 calc R . . C5O C 0.6671(11) 0.6081(7) 0.4528(7) 0.081(5) Uani 1 1 d . . . H5O H 0.7209 0.5866 0.4559 0.098 Uiso 1 1 calc R . . C6O C 0.5734(10) 0.5868(7) 0.4570(6) 0.071(4) Uani 1 1 d . . . H6O H 0.5639 0.5509 0.4628 0.085 Uiso 1 1 calc R . . C1P C 0.3974(8) 0.5866(5) 0.5261(5) 0.047(3) Uani 1 1 d . . . C2P C 0.4887(10) 0.6166(6) 0.5646(5) 0.060(3) Uani 1 1 d . . . H2P H 0.5403 0.6366 0.5555 0.072 Uiso 1 1 calc R . . C3P C 0.5040(12) 0.6173(7) 0.6156(6) 0.071(4) Uani 1 1 d . . . H3P H 0.5640 0.6398 0.6420 0.086 Uiso 1 1 calc R . . C4P C 0.4301(15) 0.5846(8) 0.6280(7) 0.084(5) Uani 1 1 d . . . H4P H 0.4416 0.5838 0.6626 0.100 Uiso 1 1 calc R . . C5P C 0.3447(14) 0.5548(7) 0.5919(7) 0.082(5) Uani 1 1 d . . . H5P H 0.2956 0.5329 0.6009 0.099 Uiso 1 1 calc R . . C6P C 0.3252(11) 0.5552(6) 0.5393(6) 0.066(4) Uani 1 1 d . . . H6P H 0.2635 0.5341 0.5138 0.079 Uiso 1 1 calc R . . C1Q C 0.0412(9) 0.5942(5) 0.3523(4) 0.048(3) Uani 1 1 d . . . C2Q C -0.0176(10) 0.5655(6) 0.3741(5) 0.062(3) Uani 1 1 d . . . H2Q H 0.0109 0.5447 0.3947 0.075 Uiso 1 1 calc R . . C3Q C -0.1255(11) 0.5686(7) 0.3644(6) 0.076(4) Uani 1 1 d . . . H3Q H -0.1689 0.5486 0.3778 0.091 Uiso 1 1 calc R . . C4Q C -0.1638(12) 0.6006(8) 0.3358(7) 0.089(5) Uani 1 1 d . . . H4Q H -0.2326 0.6053 0.3321 0.107 Uiso 1 1 calc R . . C5Q C -0.1066(12) 0.6245(8) 0.3135(6) 0.080(5) Uani 1 1 d . . . H5Q H -0.1367 0.6425 0.2907 0.096 Uiso 1 1 calc R . . C6Q C -0.0026(10) 0.6245(6) 0.3222(5) 0.058(3) Uani 1 1 d . . . H6Q H 0.0378 0.6448 0.3077 0.070 Uiso 1 1 calc R . . C1R C 0.2255(10) 0.6174(5) 0.3203(5) 0.056(3) Uani 1 1 d . . . C2R C 0.3008(10) 0.6701(5) 0.3388(6) 0.064(4) Uani 1 1 d . . . H2R H 0.3274 0.6929 0.3762 0.077 Uiso 1 1 calc R . . C3R C 0.3351(13) 0.6877(7) 0.3019(7) 0.084(5) Uani 1 1 d . . . H3R H 0.3877 0.7214 0.3144 0.101 Uiso 1 1 calc R . . C4R C 0.2947(16) 0.6575(7) 0.2478(7) 0.104(6) Uani 1 1 d . . . H4R H 0.3204 0.6698 0.2233 0.125 Uiso 1 1 calc R . . C5R C 0.2142(19) 0.6078(8) 0.2284(7) 0.128(9) Uani 1 1 d . . . H5R H 0.1822 0.5887 0.1912 0.154 Uiso 1 1 calc R . . C6R C 0.1836(13) 0.5878(7) 0.2637(6) 0.090(5) Uani 1 1 d . . . H6R H 0.1327 0.5530 0.2503 0.108 Uiso 1 1 calc R . . P9 P 0.3546(3) 0.29528(19) 0.21871(15) 0.0660(10) Uani 1 1 d . . . F1 F 0.3711(12) 0.3628(5) 0.2461(6) 0.190(8) Uani 1 1 d . . . F2 F 0.4450(10) 0.2941(6) 0.2613(4) 0.173(6) Uani 1 1 d . . . F3 F 0.3346(12) 0.2233(5) 0.1903(6) 0.185(6) Uani 1 1 d . . . F4 F 0.2643(10) 0.2934(6) 0.1750(4) 0.176(6) Uani 1 1 d . . . F5 F 0.2826(10) 0.2901(7) 0.2554(6) 0.172(6) Uani 1 1 d . . . F6 F 0.4248(12) 0.2934(11) 0.1823(8) 0.244(10) Uani 1 1 d . . . P10 P 0.4415(3) 0.14278(16) 0.60557(15) 0.0604(9) Uani 1 1 d . . . F7 F 0.4829(7) 0.1917(4) 0.6652(3) 0.109(3) Uani 1 1 d . . . F8 F 0.3777(9) 0.1015(5) 0.6256(5) 0.133(4) Uani 1 1 d . . . F9 F 0.4034(8) 0.0930(5) 0.5456(4) 0.116(4) Uani 1 1 d . . . F10 F 0.5074(9) 0.1827(4) 0.5847(4) 0.116(4) Uani 1 1 d . . . F11 F 0.3513(9) 0.1765(6) 0.5980(4) 0.156(5) Uani 1 1 d . . . F12 F 0.5335(9) 0.1085(6) 0.6124(5) 0.134(4) Uani 1 1 d . . . P11 P 0.2321(3) 0.00371(16) 0.86887(14) 0.0556(8) Uani 1 1 d . . . F13 F 0.2711(8) 0.0350(5) 0.9318(4) 0.117(4) Uani 1 1 d . . . F14 F 0.1618(7) -0.0470(5) 0.8746(4) 0.106(3) Uani 1 1 d . . . F15 F 0.1946(9) -0.0249(6) 0.8068(4) 0.133(4) Uani 1 1 d . . . F16 F 0.3011(7) 0.0557(4) 0.8631(4) 0.095(3) Uani 1 1 d . . . F17 F 0.1399(8) 0.0373(5) 0.8718(5) 0.138(4) Uani 1 1 d . . . F18 F 0.3230(8) -0.0298(5) 0.8683(6) 0.139(5) Uani 1 1 d . . . P12 P 0.0000 0.5000 0.5000 0.094(2) Uani 1 2 d S . . F19 F 0.0757(9) 0.4963(6) 0.4623(5) 0.127(4) Uani 1 1 d . . . F20 F 0.0366(17) 0.5669(6) 0.5223(9) 0.242(11) Uani 1 1 d . . . F21 F 0.0848(10) 0.4979(13) 0.5416(8) 0.258(12) Uani 1 1 d . . . P13 P 1.0000 0.5000 1.0000 0.092(2) Uani 1 2 d S . . F22 F 0.9133(9) 0.4999(12) 0.9567(8) 0.264(13) Uani 1 1 d . . . F23 F 0.9683(16) 0.4331(6) 0.9815(9) 0.231(10) Uani 1 1 d . . . F24 F 0.9253(8) 0.5063(6) 1.0381(5) 0.130(4) Uani 1 1 d . . . C1S C 0.0227(12) 0.1018(11) 0.2449(6) 0.148(9) Uani 1 1 d D . . H1S1 H -0.0234 0.0625 0.2295 0.178 Uiso 1 1 calc R . . H1S2 H -0.0068 0.1272 0.2272 0.178 Uiso 1 1 calc R . . Cl1A Cl 0.0273(8) 0.1349(8) 0.3107(3) 0.336(9) Uani 1 1 d D . . Cl1B Cl 0.1320(7) 0.0902(6) 0.2300(4) 0.274(7) Uani 1 1 d D . . C2S C 0.6740(17) 0.7289(8) 0.2854(9) 0.151(10) Uani 1 1 d D . . H2S1 H 0.7138 0.7490 0.3231 0.182 Uiso 1 1 calc R . . H2S2 H 0.6232 0.7539 0.2798 0.182 Uiso 1 1 calc R . . Cl2A Cl 0.7538(5) 0.7250(4) 0.2433(3) 0.172(3) Uani 1 1 d D . . Cl2B Cl 0.6140(5) 0.6606(4) 0.2751(3) 0.152(3) Uani 1 1 d D . . C3S C 0.937(3) 0.9194(12) 0.2255(15) 0.45(4) Uani 1 1 d D . . H3S1 H 0.9941 0.9530 0.2462 0.539 Uiso 1 1 calc R . . H3S2 H 0.8908 0.9302 0.1995 0.539 Uiso 1 1 calc R . . Cl3A Cl 0.9776(9) 0.8529(8) 0.1939(4) 0.352(10) Uani 1 1 d D . . Cl3B Cl 0.8747(10) 0.9015(8) 0.2666(4) 0.354(10) Uani 1 1 d D . . C4S C 0.4809(17) 0.1233(10) 0.1190(9) 0.180(14) Uani 1 1 d D . . H4S1 H 0.5283 0.0954 0.1069 0.216 Uiso 1 1 calc R . . H4S2 H 0.4824 0.1328 0.1571 0.216 Uiso 1 1 calc R . . Cl4A Cl 0.3609(14) 0.0980(8) 0.0780(11) 0.60(2) Uani 1 1 d D . . Cl4B Cl 0.5009(14) 0.1904(7) 0.1052(8) 0.439(11) Uani 1 1 d D . . C5S C 0.9401(16) 0.6657(18) 0.1179(12) 0.25(2) Uani 1 1 d D . . H5S1 H 0.9716 0.6393 0.0905 0.303 Uiso 1 1 calc R . . H5S2 H 0.9636 0.7081 0.1247 0.303 Uiso 1 1 calc R . . Cl5A Cl 0.8043(9) 0.6472(4) 0.0956(5) 0.255(5) Uani 1 1 d D . . Cl5B Cl 0.9729(12) 0.6541(5) 0.1787(5) 0.324(8) Uani 1 1 d D . . C6S C 0.245(2) 0.9568(7) 0.3615(7) 0.192(15) Uani 1 1 d D . . H6S1 H 0.3107 0.9455 0.3724 0.231 Uiso 1 1 calc R . . H6S2 H 0.1904 0.9211 0.3452 0.231 Uiso 1 1 calc R . . Cl6A Cl 0.2165(7) 1.0189(5) 0.4140(4) 0.227(4) Uani 1 1 d D . . Cl6B Cl 0.2481(10) 0.9978(9) 0.3227(5) 0.418(12) Uani 1 1 d D . . C7SA C 0.463(3) 0.5288(13) 0.7535(7) 0.143 Uiso 0.60 1 d PD A 1 H7S1 H 0.4983 0.5667 0.7545 0.172 Uiso 0.60 1 calc PR A 1 H7S2 H 0.3955 0.5350 0.7595 0.172 Uiso 0.60 1 calc PR A 1 Cl7B Cl 0.4507(7) 0.4700(4) 0.6894(3) 0.115(3) Uani 0.60 1 d PD A 1 Cl7A Cl 0.5326(6) 0.5113(4) 0.8050(3) 0.104(2) Uani 0.60 1 d PD A 1 C7SB C 0.5266(17) 0.5297(15) 0.756(2) 0.140 Uiso 0.40 1 d PD B 2 H7S3 H 0.5492 0.5428 0.7295 0.168 Uiso 0.40 1 calc PR B 2 H7S4 H 0.5482 0.5643 0.7912 0.168 Uiso 0.40 1 calc PR B 2 Cl7C Cl 0.5894(9) 0.4722(6) 0.7598(6) 0.105(4) Uani 0.40 1 d PD B 2 Cl7D Cl 0.3936(9) 0.5137(8) 0.7381(7) 0.136(6) Uani 0.40 1 d PD B 2 C8SA C 0.045(3) 0.342(4) 0.374(3) 0.200 Uiso 0.50 1 d PD C 1 H8S1 H 0.0063 0.3707 0.3948 0.240 Uiso 0.50 1 calc PR C 1 H8S2 H 0.0049 0.3013 0.3571 0.240 Uiso 0.50 1 calc PR C 1 Cl8A Cl 0.162(3) 0.3445(17) 0.4141(14) 0.37(2) Uani 0.50 1 d PD C 1 Cl8B Cl 0.077(3) 0.3645(7) 0.3242(7) 0.283(18) Uani 0.50 1 d PD C 1 C8SB C 0.082(2) 0.355(4) 0.3945(19) 0.200 Uiso 0.50 1 d PD D 2 H8S3 H 0.0682 0.3197 0.4028 0.240 Uiso 0.50 1 calc PR D 2 H8S4 H 0.0854 0.3921 0.4268 0.240 Uiso 0.50 1 calc PR D 2 Cl8C Cl -0.0121(19) 0.352(2) 0.3407(12) 0.63(5) Uani 0.50 1 d PD D 2 Cl8D Cl 0.1950(15) 0.3564(7) 0.3740(16) 0.254(17) Uani 0.50 1 d PD D 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0416(2) 0.0238(2) 0.0407(2) 0.00716(17) 0.01339(18) -0.00062(17) Pt2 0.0405(2) 0.0242(2) 0.0384(2) 0.00672(17) 0.00936(18) 0.00171(16) Pt3 0.0461(2) 0.0259(2) 0.0408(2) 0.01009(17) 0.01676(19) 0.00599(17) Pt4 0.0413(2) 0.0251(2) 0.0410(2) 0.00700(17) 0.01111(18) 0.00491(17) P1 0.0463(17) 0.0297(14) 0.0489(17) 0.0047(13) 0.0123(14) -0.0057(12) P2 0.0525(17) 0.0276(14) 0.0475(17) 0.0117(12) 0.0175(14) 0.0026(12) P3 0.0462(17) 0.0345(15) 0.0578(19) 0.0201(14) 0.0178(15) 0.0090(13) P4 0.0491(17) 0.0340(15) 0.0431(16) 0.0078(13) 0.0123(14) 0.0033(13) P5 0.0509(17) 0.0319(14) 0.0422(16) 0.0105(12) 0.0176(13) 0.0020(13) P6 0.0599(19) 0.0361(16) 0.061(2) 0.0216(15) 0.0263(16) 0.0158(14) P7 0.0490(17) 0.0328(15) 0.0580(19) 0.0151(14) 0.0186(15) 0.0124(13) P8 0.0495(17) 0.0277(14) 0.0442(16) 0.0039(12) 0.0105(14) -0.0001(12) S1 0.0449(15) 0.0292(13) 0.0443(15) 0.0095(11) 0.0110(12) 0.0034(11) S2 0.0406(14) 0.0257(12) 0.0499(16) 0.0134(11) 0.0128(12) 0.0025(11) S3 0.0443(15) 0.0304(13) 0.0423(15) 0.0117(12) 0.0104(12) 0.0059(11) S4 0.0458(15) 0.0278(13) 0.0444(15) 0.0094(11) 0.0094(12) 0.0090(11) C1 0.078(10) 0.058(8) 0.069(9) 0.024(7) 0.030(8) -0.006(7) C2 0.063(8) 0.054(7) 0.037(6) 0.012(6) 0.012(6) 0.001(6) C3 0.085(10) 0.077(10) 0.051(8) 0.031(7) 0.010(7) 0.037(8) C4 0.079(11) 0.100(13) 0.057(9) 0.030(9) -0.004(8) 0.012(10) C5 0.086(12) 0.101(13) 0.043(8) 0.013(8) 0.020(8) 0.013(10) C6 0.118(17) 0.20(2) 0.061(11) -0.024(13) 0.011(11) 0.092(17) C7 0.057(10) 0.21(2) 0.057(10) 0.002(12) 0.012(8) 0.043(12) C8 0.052(7) 0.036(6) 0.071(8) 0.025(6) 0.020(6) 0.004(5) C9 0.045(6) 0.042(6) 0.037(6) 0.008(5) 0.010(5) 0.001(5) C10 0.057(8) 0.044(7) 0.066(8) 0.022(6) 0.015(7) 0.009(6) C11 0.053(8) 0.064(9) 0.075(10) 0.033(8) 0.009(7) 0.015(7) C12 0.066(9) 0.056(9) 0.099(12) 0.021(8) 0.037(9) 0.028(7) C13 0.094(12) 0.089(12) 0.078(11) 0.026(9) 0.037(9) 0.048(10) C14 0.072(10) 0.096(12) 0.064(9) 0.033(9) 0.025(8) 0.035(9) C15 0.046(7) 0.049(7) 0.077(9) 0.021(7) 0.025(6) -0.002(6) C16 0.055(7) 0.042(7) 0.074(9) 0.022(7) 0.024(7) -0.003(6) C17 0.058(7) 0.037(6) 0.052(7) 0.021(5) 0.022(6) 0.008(5) C18 0.051(7) 0.028(6) 0.069(8) 0.008(6) 0.020(6) 0.006(5) C19 0.078(9) 0.023(6) 0.081(10) 0.000(6) 0.034(8) 0.017(6) C20 0.082(10) 0.037(7) 0.045(7) 0.002(5) -0.007(7) -0.009(6) C21 0.075(9) 0.041(7) 0.056(7) 0.024(6) 0.031(7) 0.005(6) C22 0.063(8) 0.044(7) 0.048(7) 0.024(6) 0.028(6) 0.016(6) C23 0.060(8) 0.061(9) 0.064(9) 0.012(7) 0.011(7) 0.030(7) C24 0.085(11) 0.079(11) 0.053(9) 0.012(8) 0.001(8) 0.007(9) C25 0.121(15) 0.084(11) 0.053(9) 0.026(8) 0.052(10) 0.029(11) C26 0.133(17) 0.16(2) 0.074(12) 0.034(13) 0.062(12) 0.089(16) C27 0.063(9) 0.128(15) 0.060(9) 0.038(10) 0.014(7) 0.041(9) C28 0.057(8) 0.046(7) 0.088(10) 0.028(7) 0.033(7) 0.009(6) C29 0.042(6) 0.048(7) 0.054(7) 0.017(6) 0.002(6) 0.000(5) C30 0.060(8) 0.053(8) 0.081(10) 0.019(7) 0.010(7) 0.015(7) C31 0.061(9) 0.078(11) 0.086(11) 0.031(9) 0.010(8) 0.027(8) C32 0.053(8) 0.076(11) 0.098(13) 0.017(10) 0.017(9) 0.026(8) C33 0.081(11) 0.081(11) 0.082(11) 0.011(9) 0.039(9) 0.026(9) C34 0.059(9) 0.099(12) 0.052(8) 0.018(8) 0.015(7) 0.030(8) C35 0.063(8) 0.044(7) 0.057(8) 0.010(6) 0.024(6) -0.007(6) C36 0.062(8) 0.058(8) 0.049(7) 0.022(6) 0.016(6) -0.007(6) C37 0.089(10) 0.047(7) 0.074(9) 0.038(7) 0.038(8) 0.012(7) C38 0.076(9) 0.033(6) 0.066(9) -0.001(6) 0.016(7) 0.014(6) C39 0.072(10) 0.055(8) 0.082(10) 0.003(7) 0.040(8) 0.016(7) C40 0.064(8) 0.048(7) 0.056(8) 0.009(6) -0.009(6) -0.013(6) C1A 0.037(6) 0.037(6) 0.056(7) 0.015(5) -0.011(5) -0.006(5) C2A 0.101(12) 0.062(9) 0.061(9) 0.029(7) 0.024(8) 0.038(8) C3A 0.125(15) 0.080(12) 0.067(10) 0.036(9) 0.015(10) 0.011(11) C4A 0.063(10) 0.079(12) 0.106(14) 0.030(11) -0.002(10) 0.009(8) C5A 0.073(10) 0.069(10) 0.076(11) 0.019(8) 0.027(8) 0.024(8) C6A 0.054(8) 0.070(9) 0.054(8) 0.020(7) 0.006(6) 0.011(7) C1B 0.054(7) 0.035(6) 0.067(8) 0.001(6) 0.028(6) -0.006(5) C2B 0.080(12) 0.098(13) 0.123(16) -0.058(11) 0.049(11) -0.034(10) C3B 0.092(14) 0.16(2) 0.140(19) -0.085(16) 0.061(13) -0.045(14) C4B 0.075(11) 0.081(12) 0.096(13) -0.036(10) 0.015(10) 0.018(10) C5B 0.124(15) 0.033(7) 0.049(8) -0.015(6) -0.013(9) -0.002(8) C6B 0.070(9) 0.039(7) 0.073(9) 0.006(6) 0.011(7) -0.005(6) C1C 0.071(8) 0.039(6) 0.051(7) 0.022(6) 0.027(6) 0.020(6) C2C 0.133(14) 0.043(8) 0.111(13) 0.041(8) 0.085(11) 0.032(8) C3C 0.134(16) 0.076(12) 0.141(17) 0.037(11) 0.101(14) 0.059(12) C4C 0.101(12) 0.051(9) 0.085(11) 0.010(8) 0.042(10) 0.031(8) C5C 0.079(10) 0.030(7) 0.091(11) 0.014(7) 0.012(8) 0.020(7) C6C 0.064(8) 0.038(6) 0.063(8) 0.025(6) 0.010(6) -0.001(6) C1D 0.059(7) 0.034(6) 0.048(7) 0.023(5) 0.008(6) -0.001(5) C2D 0.057(8) 0.047(7) 0.068(9) 0.009(6) 0.008(7) 0.002(6) C3D 0.061(9) 0.075(11) 0.089(12) 0.035(9) -0.007(8) 0.000(8) C4D 0.099(13) 0.071(11) 0.063(10) 0.033(9) 0.003(9) -0.005(9) C5D 0.092(11) 0.064(9) 0.055(8) 0.025(7) 0.016(8) 0.018(8) C6D 0.067(8) 0.055(8) 0.050(8) 0.014(6) 0.016(7) 0.004(7) C1E 0.053(7) 0.035(6) 0.064(8) 0.024(6) 0.017(6) 0.019(5) C2E 0.052(7) 0.057(8) 0.052(7) 0.024(6) 0.012(6) 0.009(6) C3E 0.067(9) 0.061(9) 0.057(8) 0.020(7) -0.003(7) 0.018(7) C4E 0.094(12) 0.083(11) 0.072(10) 0.044(9) 0.026(9) 0.037(10) C5E 0.100(13) 0.076(10) 0.071(10) 0.045(9) 0.032(9) 0.014(9) C6E 0.061(8) 0.054(8) 0.095(11) 0.042(8) 0.026(8) 0.018(7) C1F 0.049(7) 0.045(7) 0.059(8) 0.015(6) 0.021(6) 0.007(6) C2F 0.056(8) 0.057(8) 0.058(8) 0.018(7) 0.016(6) -0.003(6) C3F 0.088(11) 0.076(10) 0.070(10) 0.036(8) 0.026(8) -0.007(9) C4F 0.078(11) 0.065(10) 0.108(13) 0.022(9) 0.053(10) 0.001(8) C5F 0.057(9) 0.090(12) 0.124(14) 0.049(11) 0.045(10) 0.030(8) C6F 0.077(10) 0.075(10) 0.107(13) 0.040(10) 0.050(10) 0.016(9) C1I 0.059(8) 0.039(6) 0.055(7) 0.004(6) 0.022(6) 0.001(6) C2I 0.113(13) 0.077(10) 0.042(8) -0.003(7) 0.029(8) -0.016(9) C3I 0.19(2) 0.087(14) 0.082(13) 0.013(11) 0.065(14) -0.008(14) C4I 0.110(14) 0.068(11) 0.104(14) 0.024(10) 0.062(12) 0.013(10) C5I 0.073(10) 0.066(9) 0.074(10) 0.023(8) 0.027(8) 0.002(8) C6I 0.052(7) 0.059(8) 0.065(8) 0.025(7) 0.018(6) 0.002(6) C1J 0.047(6) 0.032(6) 0.035(6) 0.003(5) 0.001(5) -0.002(5) C2J 0.066(8) 0.055(8) 0.029(6) 0.006(5) 0.007(6) 0.001(6) C3J 0.069(10) 0.060(9) 0.058(9) 0.016(7) 0.000(7) 0.009(7) C4J 0.064(10) 0.070(10) 0.072(10) -0.002(8) -0.006(8) 0.009(8) C5J 0.044(7) 0.061(9) 0.077(10) 0.014(8) 0.008(7) -0.011(6) C6J 0.067(8) 0.039(6) 0.051(7) 0.011(6) 0.017(6) -0.001(6) C1K 0.073(8) 0.032(6) 0.043(7) 0.009(5) 0.016(6) 0.005(6) C2K 0.113(12) 0.035(7) 0.061(9) -0.007(6) 0.035(8) -0.020(7) C3K 0.158(17) 0.030(7) 0.078(11) -0.004(7) 0.060(11) -0.006(9) C4K 0.096(12) 0.062(10) 0.059(9) 0.000(8) 0.023(9) 0.034(9) C5K 0.084(12) 0.121(16) 0.078(12) -0.014(11) 0.044(10) -0.001(11) C6K 0.080(10) 0.072(10) 0.068(10) -0.006(8) 0.040(8) -0.023(8) C1L 0.043(6) 0.033(6) 0.070(8) 0.024(6) 0.017(6) 0.006(5) C2L 0.082(9) 0.048(7) 0.038(7) 0.011(6) 0.005(6) 0.014(7) C3L 0.106(13) 0.070(10) 0.055(9) 0.013(8) 0.005(9) 0.027(9) C4L 0.073(11) 0.063(10) 0.132(16) 0.040(11) 0.014(11) 0.014(8) C5L 0.059(9) 0.078(10) 0.121(14) 0.058(10) 0.048(9) 0.036(8) C6L 0.062(8) 0.063(9) 0.072(9) 0.030(8) 0.023(7) 0.007(7) C1M 0.070(8) 0.023(5) 0.072(9) 0.012(6) 0.022(7) 0.006(5) C2M 0.106(13) 0.054(9) 0.19(2) 0.052(12) 0.092(14) 0.046(10) C3M 0.113(15) 0.026(8) 0.24(3) 0.030(11) 0.078(16) 0.015(9) C4M 0.079(11) 0.043(8) 0.138(16) 0.006(9) 0.053(11) 0.011(8) C5M 0.129(16) 0.081(12) 0.135(17) 0.045(12) 0.087(14) 0.031(11) C6M 0.114(13) 0.037(7) 0.096(11) 0.020(7) 0.064(10) 0.034(8) C1N 0.080(9) 0.036(6) 0.075(9) 0.031(6) 0.037(8) 0.027(6) C2N 0.069(9) 0.083(11) 0.062(9) 0.027(8) 0.017(7) 0.031(8) C3N 0.111(14) 0.081(12) 0.079(11) 0.040(10) 0.019(10) 0.035(10) C4N 0.105(14) 0.092(13) 0.074(11) 0.052(10) 0.007(10) 0.028(11) C5N 0.124(15) 0.076(11) 0.066(11) 0.027(9) 0.032(10) 0.027(11) C6N 0.075(9) 0.063(9) 0.053(8) 0.022(7) 0.023(7) 0.020(7) C1O 0.056(7) 0.047(7) 0.054(7) 0.011(6) 0.025(6) 0.008(6) C2O 0.061(8) 0.049(7) 0.064(8) 0.016(6) 0.019(7) 0.013(6) C3O 0.071(10) 0.061(9) 0.102(12) 0.036(9) 0.039(9) 0.011(8) C4O 0.054(8) 0.073(10) 0.100(12) 0.020(9) 0.045(8) 0.009(8) C5O 0.045(8) 0.080(11) 0.110(13) 0.024(10) 0.023(8) 0.022(8) C6O 0.061(9) 0.067(9) 0.090(11) 0.021(8) 0.044(8) 0.028(7) C1P 0.039(6) 0.036(6) 0.073(8) 0.025(6) 0.021(6) 0.015(5) C2P 0.062(8) 0.076(9) 0.047(7) 0.028(7) 0.011(6) 0.020(7) C3P 0.072(10) 0.064(9) 0.058(9) 0.008(7) -0.003(7) 0.026(8) C4P 0.120(15) 0.077(11) 0.075(11) 0.041(10) 0.038(11) 0.040(11) C5P 0.116(14) 0.059(10) 0.077(11) 0.026(9) 0.039(11) 0.012(9) C6P 0.072(9) 0.051(8) 0.076(10) 0.023(7) 0.025(8) 0.009(7) C1Q 0.053(7) 0.042(6) 0.040(6) 0.008(5) 0.011(5) 0.001(5) C2Q 0.055(8) 0.059(8) 0.052(8) 0.007(6) 0.006(6) -0.006(6) C3Q 0.064(10) 0.071(10) 0.068(10) 0.006(8) 0.018(8) -0.016(8) C4Q 0.054(9) 0.076(12) 0.088(13) -0.010(9) 0.002(9) 0.000(8) C5Q 0.064(10) 0.091(12) 0.068(10) 0.020(9) -0.001(8) 0.012(9) C6Q 0.063(8) 0.055(8) 0.052(7) 0.018(6) 0.009(6) 0.009(6) C1R 0.075(9) 0.037(6) 0.044(7) 0.000(5) 0.024(6) 0.004(6) C2R 0.068(9) 0.032(6) 0.084(10) 0.011(6) 0.027(8) 0.004(6) C3R 0.104(12) 0.064(10) 0.083(11) 0.019(9) 0.050(10) -0.013(9) C4R 0.163(19) 0.066(11) 0.086(13) 0.018(10) 0.072(13) -0.001(11) C5R 0.22(2) 0.086(13) 0.066(11) 0.008(10) 0.072(14) -0.038(14) C6R 0.125(14) 0.074(10) 0.054(9) 0.006(8) 0.041(9) -0.020(10) P9 0.063(2) 0.071(3) 0.057(2) 0.0218(19) 0.0059(18) 0.0170(19) F1 0.215(15) 0.059(7) 0.206(14) 0.034(8) -0.094(12) -0.023(8) F2 0.185(12) 0.185(13) 0.097(8) 0.011(8) -0.026(8) 0.115(11) F3 0.225(16) 0.088(9) 0.169(13) -0.001(8) -0.011(11) 0.033(10) F4 0.179(12) 0.178(12) 0.100(8) 0.004(8) -0.049(8) 0.101(10) F5 0.146(11) 0.226(17) 0.146(12) 0.061(12) 0.066(10) 0.039(11) F6 0.177(15) 0.42(3) 0.25(2) 0.22(2) 0.138(15) 0.086(17) P10 0.062(2) 0.054(2) 0.056(2) 0.0166(17) 0.0081(17) 0.0042(17) F7 0.114(8) 0.098(7) 0.070(6) -0.001(5) 0.005(5) -0.007(6) F8 0.151(10) 0.114(9) 0.146(10) 0.060(8) 0.062(8) -0.021(7) F9 0.139(9) 0.097(7) 0.062(6) -0.015(5) 0.024(6) -0.012(6) F10 0.173(10) 0.069(6) 0.118(8) 0.031(6) 0.083(8) 0.003(6) F11 0.134(9) 0.231(14) 0.118(9) 0.069(9) 0.021(7) 0.133(10) F12 0.145(10) 0.162(11) 0.139(10) 0.078(9) 0.073(8) 0.084(9) P11 0.0536(19) 0.058(2) 0.057(2) 0.0255(17) 0.0137(16) 0.0098(16) F13 0.142(9) 0.109(8) 0.063(6) 0.019(5) -0.001(6) -0.038(7) F14 0.082(6) 0.119(8) 0.120(8) 0.066(7) 0.013(6) -0.026(5) F15 0.141(10) 0.165(11) 0.058(6) 0.025(6) 0.017(6) -0.030(8) F16 0.099(7) 0.083(6) 0.122(8) 0.063(6) 0.026(6) 0.007(5) F17 0.119(9) 0.156(11) 0.184(12) 0.086(10) 0.078(9) 0.081(8) F18 0.090(7) 0.116(9) 0.262(15) 0.107(10) 0.077(9) 0.055(7) P12 0.078(4) 0.116(6) 0.095(5) 0.053(5) 0.023(4) 0.003(4) F19 0.116(9) 0.180(12) 0.110(8) 0.078(9) 0.044(7) 0.021(8) F20 0.34(3) 0.095(11) 0.31(2) 0.035(13) 0.23(2) 0.006(13) F21 0.087(9) 0.55(4) 0.258(19) 0.31(2) 0.015(11) 0.003(15) P13 0.068(4) 0.120(6) 0.102(5) 0.066(5) 0.018(4) -0.002(4) F22 0.069(8) 0.59(4) 0.261(18) 0.34(2) 0.003(10) 0.000(14) F23 0.29(2) 0.093(10) 0.34(3) 0.063(13) 0.19(2) 0.008(12) F24 0.091(7) 0.200(13) 0.128(9) 0.103(10) 0.027(7) 0.001(8) C1S 0.094(15) 0.20(3) 0.121(18) 0.054(18) -0.011(13) -0.013(16) Cl1A 0.186(8) 0.67(3) 0.115(6) 0.087(10) 0.045(6) 0.237(13) Cl1B 0.164(8) 0.482(19) 0.152(7) 0.075(9) 0.041(6) 0.168(10) C2S 0.18(2) 0.14(2) 0.14(2) 0.026(17) 0.097(19) 0.067(19) Cl2A 0.145(6) 0.223(8) 0.198(7) 0.143(7) 0.035(5) 0.036(6) Cl2B 0.112(4) 0.180(7) 0.169(6) 0.090(6) 0.004(4) 0.014(4) C3S 0.92(11) 0.43(6) 0.48(6) 0.42(6) 0.56(7) 0.56(7) Cl3A 0.275(12) 0.65(3) 0.163(8) 0.143(12) 0.070(8) 0.327(16) Cl3B 0.345(15) 0.64(3) 0.151(8) 0.187(13) 0.078(9) 0.317(18) C4S 0.23(3) 0.15(2) 0.13(2) 0.009(17) 0.11(2) -0.08(2) Cl4A 0.39(3) 0.29(2) 0.86(5) -0.04(3) 0.16(3) 0.001(19) Cl4B 0.52(3) 0.34(2) 0.46(3) 0.09(2) 0.25(2) 0.16(2) C5S 0.22(4) 0.34(5) 0.33(5) 0.25(5) 0.14(4) 0.03(4) Cl5A 0.255(11) 0.110(6) 0.376(16) 0.074(8) 0.065(11) 0.055(7) Cl5B 0.47(2) 0.139(8) 0.251(13) 0.004(8) 0.029(13) -0.008(11) C6S 0.45(5) 0.063(12) 0.074(13) 0.030(11) 0.09(2) 0.01(2) Cl6A 0.211(9) 0.254(11) 0.271(11) 0.123(9) 0.120(9) 0.102(8) Cl6B 0.266(15) 0.71(3) 0.239(14) 0.214(19) -0.009(11) -0.071(18) Cl7B 0.111(6) 0.136(7) 0.077(5) 0.033(5) 0.020(4) -0.028(5) Cl7A 0.102(6) 0.124(7) 0.083(5) 0.047(5) 0.011(4) 0.002(5) Cl7C 0.081(7) 0.120(10) 0.125(10) 0.068(8) 0.010(7) 0.019(7) Cl7D 0.072(7) 0.165(14) 0.165(14) 0.083(12) -0.011(8) 0.007(8) Cl8A 0.51(6) 0.40(4) 0.38(4) 0.23(4) 0.23(4) 0.36(4) Cl8B 0.58(5) 0.093(10) 0.111(11) -0.005(8) 0.11(2) -0.110(19) Cl8C 0.29(3) 0.94(10) 0.19(3) -0.21(4) 0.05(2) -0.21(5) Cl8D 0.193(18) 0.079(9) 0.48(5) 0.058(18) 0.18(3) 0.027(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P1 2.284(3) . ? Pt1 P2 2.287(3) . ? Pt1 S1 2.370(3) . ? Pt1 S2 2.373(3) . ? Pt2 P3 2.268(3) . ? Pt2 P4 2.272(3) . ? Pt2 S1 2.360(3) . ? Pt2 S2 2.376(3) . ? Pt3 P6 2.277(3) . ? Pt3 P5 2.294(3) . ? Pt3 S3 2.375(3) . ? Pt3 S4 2.378(3) . ? Pt4 P7 2.269(3) . ? Pt4 P8 2.270(3) . ? Pt4 S4 2.371(3) . ? Pt4 S3 2.382(3) . ? P1 C1B 1.792(12) . ? P1 C15 1.815(11) . ? P1 C1A 1.827(11) . ? P2 C17 1.810(11) . ? P2 C1D 1.816(12) . ? P2 C1C 1.824(11) . ? P3 C1E 1.800(12) . ? P3 C1F 1.812(12) . ? P3 C18 1.835(11) . ? P4 C1I 1.789(13) . ? P4 C20 1.797(12) . ? P4 C1J 1.807(11) . ? P5 C35 1.808(11) . ? P5 C1L 1.813(12) . ? P5 C1K 1.826(11) . ? P6 C1M 1.777(12) . ? P6 C37 1.816(12) . ? P6 C1N 1.824(14) . ? P7 C1P 1.794(13) . ? P7 C1O 1.807(12) . ? P7 C38 1.843(11) . ? P8 C1R 1.785(13) . ? P8 C40 1.797(13) . ? P8 C1Q 1.813(12) . ? S1 C1 1.835(12) . ? S2 C8 1.830(11) . ? S3 C21 1.847(11) . ? S4 C28 1.830(12) . ? C1 C2 1.495(17) . ? C2 C3 1.363(17) . ? C2 C7 1.367(19) . ? C3 C4 1.343(19) . ? C4 C5 1.34(2) . ? C5 C6 1.30(2) . ? C6 C7 1.35(2) . ? C8 C9 1.491(15) . ? C9 C10 1.376(16) . ? C9 C14 1.385(17) . ? C10 C11 1.380(17) . ? C11 C12 1.345(19) . ? C12 C13 1.42(2) . ? C13 C14 1.332(19) . ? C15 C16 1.515(16) . ? C16 C17 1.524(16) . ? C18 C19 1.531(17) . ? C19 C20 1.521(17) . ? C21 C22 1.483(16) . ? C22 C23 1.335(17) . ? C22 C27 1.377(17) . ? C23 C24 1.379(18) . ? C24 C25 1.36(2) . ? C25 C26 1.32(2) . ? C26 C27 1.38(2) . ? C28 C29 1.502(16) . ? C29 C30 1.366(17) . ? C29 C34 1.398(17) . ? C30 C31 1.361(18) . ? C31 C32 1.31(2) . ? C32 C33 1.44(2) . ? C33 C34 1.342(19) . ? C35 C36 1.515(17) . ? C36 C37 1.536(17) . ? C38 C39 1.535(19) . ? C39 C40 1.540(18) . ? C1A C6A 1.375(17) . ? C1A C2A 1.377(17) . ? C2A C3A 1.39(2) . ? C3A C4A 1.40(2) . ? C4A C5A 1.34(2) . ? C5A C6A 1.406(18) . ? C1B C2B 1.365(19) . ? C1B C6B 1.376(16) . ? C2B C3B 1.39(2) . ? C3B C4B 1.35(2) . ? C4B C5B 1.33(2) . ? C5B C6B 1.451(19) . ? C1C C6C 1.359(15) . ? C1C C2C 1.373(16) . ? C2C C3C 1.373(18) . ? C3C C4C 1.37(2) . ? C4C C5C 1.37(2) . ? C5C C6C 1.410(18) . ? C1D C2D 1.364(17) . ? C1D C6D 1.376(16) . ? C2D C3D 1.421(18) . ? C3D C4D 1.38(2) . ? C4D C5D 1.32(2) . ? C5D C6D 1.387(18) . ? C1E C6E 1.394(17) . ? C1E C2E 1.408(16) . ? C2E C3E 1.354(17) . ? C3E C4E 1.38(2) . ? C4E C5E 1.34(2) . ? C5E C6E 1.374(19) . ? C1F C6F 1.365(18) . ? C1F C2F 1.404(16) . ? C2F C3F 1.376(18) . ? C3F C4F 1.44(2) . ? C4F C5F 1.37(2) . ? C5F C6F 1.397(19) . ? C1I C6I 1.397(16) . ? C1I C2I 1.409(18) . ? C2I C3I 1.38(2) . ? C3I C4I 1.39(2) . ? C4I C5I 1.34(2) . ? C5I C6I 1.367(18) . ? C1J C2J 1.379(16) . ? C1J C6J 1.392(15) . ? C2J C3J 1.372(18) . ? C3J C4J 1.32(2) . ? C4J C5J 1.36(2) . ? C5J C6J 1.416(17) . ? C1K C6K 1.333(17) . ? C1K C2K 1.384(16) . ? C2K C3K 1.396(18) . ? C3K C4K 1.32(2) . ? C4K C5K 1.33(2) . ? C5K C6K 1.384(19) . ? C1L C2L 1.366(16) . ? C1L C6L 1.387(17) . ? C2L C3L 1.381(18) . ? C3L C4L 1.35(2) . ? C4L C5L 1.39(2) . ? C5L C6L 1.384(18) . ? C1M C6M 1.360(18) . ? C1M C2M 1.395(17) . ? C2M C3M 1.41(2) . ? C3M C4M 1.36(2) . ? C4M C5M 1.40(2) . ? C5M C6M 1.374(19) . ? C1N C2N 1.338(17) . ? C1N C6N 1.413(17) . ? C2N C3N 1.39(2) . ? C3N C4N 1.37(2) . ? C4N C5N 1.35(2) . ? C5N C6N 1.329(19) . ? C1O C6O 1.379(17) . ? C1O C2O 1.381(16) . ? C2O C3O 1.366(18) . ? C3O C4O 1.411(19) . ? C4O C5O 1.37(2) . ? C5O C6O 1.372(19) . ? C1P C6P 1.371(17) . ? C1P C2P 1.394(17) . ? C2P C3P 1.369(18) . ? C3P C4P 1.39(2) . ? C4P C5P 1.31(2) . ? C5P C6P 1.42(2) . ? C1Q C2Q 1.368(16) . ? C1Q C6Q 1.381(16) . ? C2Q C3Q 1.449(19) . ? C3Q C4Q 1.36(2) . ? C4Q C5Q 1.30(2) . ? C5Q C6Q 1.384(19) . ? C1R C2R 1.416(16) . ? C1R C6R 1.416(18) . ? C2R C3R 1.378(18) . ? C3R C4R 1.36(2) . ? C4R C5R 1.41(2) . ? C5R C6R 1.35(2) . ? P9 F1 1.487(12) . ? P9 F6 1.499(13) . ? P9 F4 1.526(10) . ? P9 F2 1.533(10) . ? P9 F5 1.561(13) . ? P9 F3 1.584(12) . ? P10 F11 1.549(9) . ? P10 F7 1.571(9) . ? P10 F12 1.572(11) . ? P10 F8 1.576(10) . ? P10 F9 1.580(9) . ? P10 F10 1.587(9) . ? P11 F18 1.528(9) . ? P11 F15 1.538(10) . ? P11 F17 1.545(10) . ? P11 F13 1.559(9) . ? P11 F14 1.559(9) . ? P11 F16 1.573(9) . ? P12 F21 1.476(13) 2_566 ? P12 F21 1.476(13) . ? P12 F20 1.490(14) 2_566 ? P12 F20 1.490(14) . ? P12 F19 1.577(11) 2_566 ? P12 F19 1.577(11) . ? P13 F23 1.491(13) . ? P13 F23 1.491(13) 2_767 ? P13 F22 1.502(11) . ? P13 F22 1.502(11) 2_767 ? P13 F24 1.568(11) . ? P13 F24 1.568(11) 2_767 ? C1S Cl1B 1.630(14) . ? C1S Cl1A 1.665(15) . ? C2S Cl2B 1.668(15) . ? C2S Cl2A 1.713(14) . ? C3S Cl3B 1.684(17) . ? C3S Cl3A 1.707(17) . ? C4S Cl4A 1.702(17) . ? C4S Cl4B 1.803(16) . ? C5S Cl5B 1.773(17) . ? C5S Cl5A 1.786(17) . ? C6S Cl6B 1.706(15) . ? C6S Cl6A 1.774(15) . ? C7SA Cl7A 1.749(19) . ? C7SA Cl7B 1.759(19) . ? C7SB Cl7C 1.711(19) . ? C7SB Cl7D 1.743(19) . ? C8SA Cl8A 1.74(2) . ? C8SA Cl8B 1.74(2) . ? C8SB Cl8C 1.73(2) . ? C8SB Cl8D 1.73(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Pt1 P2 90.32(11) . . ? P1 Pt1 S1 92.58(10) . . ? P2 Pt1 S1 173.36(10) . . ? P1 Pt1 S2 170.90(10) . . ? P2 Pt1 S2 92.79(10) . . ? S1 Pt1 S2 83.48(9) . . ? P3 Pt2 P4 94.57(11) . . ? P3 Pt2 S1 90.70(10) . . ? P4 Pt2 S1 174.06(10) . . ? P3 Pt2 S2 173.68(10) . . ? P4 Pt2 S2 90.99(10) . . ? S1 Pt2 S2 83.61(9) . . ? P6 Pt3 P5 89.62(11) . . ? P6 Pt3 S3 172.81(10) . . ? P5 Pt3 S3 92.31(10) . . ? P6 Pt3 S4 93.81(11) . . ? P5 Pt3 S4 173.21(10) . . ? S3 Pt3 S4 83.58(9) . . ? P7 Pt4 P8 94.79(11) . . ? P7 Pt4 S4 173.01(10) . . ? P8 Pt4 S4 91.20(10) . . ? P7 Pt4 S3 90.29(10) . . ? P8 Pt4 S3 174.44(10) . . ? S4 Pt4 S3 83.59(9) . . ? C1B P1 C15 106.2(6) . . ? C1B P1 C1A 106.5(6) . . ? C15 P1 C1A 101.9(6) . . ? C1B P1 Pt1 113.7(4) . . ? C15 P1 Pt1 113.2(4) . . ? C1A P1 Pt1 114.4(3) . . ? C17 P2 C1D 101.0(5) . . ? C17 P2 C1C 106.6(5) . . ? C1D P2 C1C 105.6(6) . . ? C17 P2 Pt1 113.1(4) . . ? C1D P2 Pt1 115.3(3) . . ? C1C P2 Pt1 114.0(4) . . ? C1E P3 C1F 104.6(6) . . ? C1E P3 C18 103.3(5) . . ? C1F P3 C18 104.8(5) . . ? C1E P3 Pt2 112.7(4) . . ? C1F P3 Pt2 114.0(4) . . ? C18 P3 Pt2 116.1(4) . . ? C1I P4 C20 105.8(6) . . ? C1I P4 C1J 105.1(6) . . ? C20 P4 C1J 104.3(6) . . ? C1I P4 Pt2 113.0(4) . . ? C20 P4 Pt2 115.7(4) . . ? C1J P4 Pt2 112.1(4) . . ? C35 P5 C1L 102.7(6) . . ? C35 P5 C1K 105.4(5) . . ? C1L P5 C1K 107.3(6) . . ? C35 P5 Pt3 113.6(4) . . ? C1L P5 Pt3 114.5(4) . . ? C1K P5 Pt3 112.3(4) . . ? C1M P6 C37 106.4(6) . . ? C1M P6 C1N 104.9(6) . . ? C37 P6 C1N 101.6(6) . . ? C1M P6 Pt3 113.1(4) . . ? C37 P6 Pt3 115.6(4) . . ? C1N P6 Pt3 114.2(4) . . ? C1P P7 C1O 105.9(6) . . ? C1P P7 C38 102.6(6) . . ? C1O P7 C38 105.9(6) . . ? C1P P7 Pt4 111.9(4) . . ? C1O P7 Pt4 112.7(4) . . ? C38 P7 Pt4 116.7(5) . . ? C1R P8 C40 105.0(6) . . ? C1R P8 C1Q 106.4(6) . . ? C40 P8 C1Q 102.9(6) . . ? C1R P8 Pt4 113.6(4) . . ? C40 P8 Pt4 115.8(4) . . ? C1Q P8 Pt4 112.1(4) . . ? C1 S1 Pt2 105.2(4) . . ? C1 S1 Pt1 108.4(5) . . ? Pt2 S1 Pt1 89.60(10) . . ? C8 S2 Pt1 115.5(4) . . ? C8 S2 Pt2 103.7(4) . . ? Pt1 S2 Pt2 89.15(9) . . ? C21 S3 Pt3 115.8(4) . . ? C21 S3 Pt4 103.7(4) . . ? Pt3 S3 Pt4 89.48(9) . . ? C28 S4 Pt4 104.4(4) . . ? C28 S4 Pt3 110.6(5) . . ? Pt4 S4 Pt3 89.67(9) . . ? C2 C1 S1 112.0(9) . . ? C3 C2 C7 113.9(12) . . ? C3 C2 C1 123.5(13) . . ? C7 C2 C1 122.6(13) . . ? C4 C3 C2 123.3(14) . . ? C5 C4 C3 120.2(15) . . ? C6 C5 C4 118.6(15) . . ? C5 C6 C7 122.2(17) . . ? C6 C7 C2 121.7(15) . . ? C9 C8 S2 114.0(8) . . ? C10 C9 C14 116.9(12) . . ? C10 C9 C8 121.1(11) . . ? C14 C9 C8 121.9(11) . . ? C9 C10 C11 121.7(13) . . ? C12 C11 C10 120.8(13) . . ? C11 C12 C13 117.8(13) . . ? C14 C13 C12 120.6(15) . . ? C13 C14 C9 122.1(14) . . ? C16 C15 P1 115.8(8) . . ? C15 C16 C17 114.1(10) . . ? C16 C17 P2 116.1(8) . . ? C19 C18 P3 114.8(8) . . ? C20 C19 C18 112.1(10) . . ? C19 C20 P4 118.3(8) . . ? C22 C21 S3 113.4(8) . . ? C23 C22 C27 116.8(12) . . ? C23 C22 C21 120.0(11) . . ? C27 C22 C21 123.0(12) . . ? C22 C23 C24 122.5(13) . . ? C25 C24 C23 118.9(15) . . ? C26 C25 C24 120.6(15) . . ? C25 C26 C27 120.0(15) . . ? C22 C27 C26 121.1(14) . . ? C29 C28 S4 112.8(9) . . ? C30 C29 C34 117.6(12) . . ? C30 C29 C28 122.9(12) . . ? C34 C29 C28 119.5(12) . . ? C31 C30 C29 120.6(15) . . ? C32 C31 C30 123.0(16) . . ? C31 C32 C33 118.4(14) . . ? C34 C33 C32 118.5(14) . . ? C33 C34 C29 121.9(14) . . ? C36 C35 P5 115.5(9) . . ? C35 C36 C37 112.8(10) . . ? C36 C37 P6 116.3(8) . . ? C39 C38 P7 114.3(9) . . ? C38 C39 C40 111.9(11) . . ? C39 C40 P8 114.4(9) . . ? C6A C1A C2A 121.9(12) . . ? C6A C1A P1 118.7(10) . . ? C2A C1A P1 119.2(10) . . ? C1A C2A C3A 116.6(13) . . ? C2A C3A C4A 122.3(15) . . ? C5A C4A C3A 119.3(15) . . ? C4A C5A C6A 120.0(14) . . ? C1A C6A C5A 119.5(12) . . ? C2B C1B C6B 120.4(12) . . ? C2B C1B P1 119.7(10) . . ? C6B C1B P1 119.7(10) . . ? C1B C2B C3B 120.0(15) . . ? C4B C3B C2B 121.6(19) . . ? C5B C4B C3B 118.8(15) . . ? C4B C5B C6B 122.3(14) . . ? C1B C6B C5B 116.7(14) . . ? C6C C1C C2C 119.8(11) . . ? C6C C1C P2 123.1(10) . . ? C2C C1C P2 117.1(9) . . ? C3C C2C C1C 120.9(13) . . ? C4C C3C C2C 119.7(15) . . ? C3C C4C C5C 119.7(13) . . ? C4C C5C C6C 119.6(12) . . ? C1C C6C C5C 119.5(12) . . ? C2D C1D C6D 118.7(12) . . ? C2D C1D P2 121.7(10) . . ? C6D C1D P2 119.5(10) . . ? C1D C2D C3D 121.9(13) . . ? C4D C3D C2D 115.7(14) . . ? C5D C4D C3D 123.1(15) . . ? C4D C5D C6D 120.5(14) . . ? C1D C6D C5D 119.9(13) . . ? C6E C1E C2E 117.0(12) . . ? C6E C1E P3 120.2(10) . . ? C2E C1E P3 122.7(9) . . ? C3E C2E C1E 120.5(12) . . ? C2E C3E C4E 120.6(14) . . ? C5E C4E C3E 120.1(14) . . ? C4E C5E C6E 120.5(15) . . ? C5E C6E C1E 121.1(14) . . ? C6F C1F C2F 119.0(12) . . ? C6F C1F P3 122.0(10) . . ? C2F C1F P3 118.8(9) . . ? C3F C2F C1F 119.5(13) . . ? C2F C3F C4F 120.2(14) . . ? C5F C4F C3F 119.8(13) . . ? C4F C5F C6F 118.0(15) . . ? C1F C6F C5F 123.3(15) . . ? C6I C1I C2I 117.0(13) . . ? C6I C1I P4 121.2(10) . . ? C2I C1I P4 121.2(10) . . ? C3I C2I C1I 121.0(15) . . ? C2I C3I C4I 118.9(18) . . ? C5I C4I C3I 120.6(17) . . ? C4I C5I C6I 120.9(15) . . ? C5I C6I C1I 121.2(13) . . ? C2J C1J C6J 118.0(11) . . ? C2J C1J P4 121.8(9) . . ? C6J C1J P4 119.9(9) . . ? C3J C2J C1J 122.1(13) . . ? C4J C3J C2J 118.7(14) . . ? C3J C4J C5J 123.9(15) . . ? C4J C5J C6J 117.5(14) . . ? C1J C6J C5J 119.8(12) . . ? C6K C1K C2K 120.7(12) . . ? C6K C1K P5 119.6(10) . . ? C2K C1K P5 119.7(10) . . ? C1K C2K C3K 117.1(14) . . ? C4K C3K C2K 121.4(14) . . ? C3K C4K C5K 120.6(14) . . ? C4K C5K C6K 120.3(16) . . ? C1K C6K C5K 119.8(14) . . ? C2L C1L C6L 119.1(12) . . ? C2L C1L P5 121.5(10) . . ? C6L C1L P5 119.4(10) . . ? C1L C2L C3L 120.6(13) . . ? C4L C3L C2L 121.1(15) . . ? C3L C4L C5L 119.1(15) . . ? C6L C5L C4L 120.1(14) . . ? C5L C6L C1L 119.9(14) . . ? C6M C1M C2M 118.7(12) . . ? C6M C1M P6 120.4(9) . . ? C2M C1M P6 120.7(11) . . ? C1M C2M C3M 118.6(15) . . ? C4M C3M C2M 121.4(14) . . ? C3M C4M C5M 119.7(14) . . ? C6M C5M C4M 118.1(15) . . ? C1M C6M C5M 123.4(13) . . ? C2N C1N C6N 117.9(13) . . ? C2N C1N P6 123.7(10) . . ? C6N C1N P6 118.3(10) . . ? C1N C2N C3N 121.2(14) . . ? C4N C3N C2N 120.0(16) . . ? C5N C4N C3N 117.6(16) . . ? C6N C5N C4N 123.5(16) . . ? C5N C6N C1N 119.6(14) . . ? C6O C1O C2O 118.6(12) . . ? C6O C1O P7 120.5(10) . . ? C2O C1O P7 120.8(10) . . ? C3O C2O C1O 121.2(13) . . ? C2O C3O C4O 120.0(13) . . ? C5O C4O C3O 118.0(13) . . ? C4O C5O C6O 121.4(14) . . ? C5O C6O C1O 120.6(14) . . ? C6P C1P C2P 118.8(12) . . ? C6P C1P P7 119.9(10) . . ? C2P C1P P7 121.2(9) . . ? C3P C2P C1P 120.6(13) . . ? C2P C3P C4P 119.6(14) . . ? C5P C4P C3P 120.6(15) . . ? C4P C5P C6P 121.0(16) . . ? C1P C6P C5P 119.3(14) . . ? C2Q C1Q C6Q 120.1(12) . . ? C2Q C1Q P8 118.0(10) . . ? C6Q C1Q P8 121.9(10) . . ? C1Q C2Q C3Q 117.5(13) . . ? C4Q C3Q C2Q 119.8(14) . . ? C5Q C4Q C3Q 120.7(16) . . ? C4Q C5Q C6Q 122.3(16) . . ? C1Q C6Q C5Q 119.4(14) . . ? C2R C1R C6R 117.1(13) . . ? C2R C1R P8 121.1(10) . . ? C6R C1R P8 121.6(10) . . ? C3R C2R C1R 119.7(13) . . ? C4R C3R C2R 121.6(15) . . ? C3R C4R C5R 119.9(15) . . ? C6R C5R C4R 119.3(18) . . ? C5R C6R C1R 122.1(15) . . ? F1 P9 F6 95.5(11) . . ? F1 P9 F4 92.6(7) . . ? F6 P9 F4 90.4(9) . . ? F1 P9 F2 90.0(7) . . ? F6 P9 F2 89.1(9) . . ? F4 P9 F2 177.4(7) . . ? F1 P9 F5 90.2(9) . . ? F6 P9 F5 173.9(11) . . ? F4 P9 F5 91.3(8) . . ? F2 P9 F5 89.0(8) . . ? F1 P9 F3 178.4(11) . . ? F6 P9 F3 86.0(10) . . ? F4 P9 F3 87.1(7) . . ? F2 P9 F3 90.3(7) . . ? F5 P9 F3 88.2(9) . . ? F11 P10 F7 89.7(6) . . ? F11 P10 F12 179.1(7) . . ? F7 P10 F12 90.8(6) . . ? F11 P10 F8 91.3(8) . . ? F7 P10 F8 90.9(6) . . ? F12 P10 F8 89.3(7) . . ? F11 P10 F9 92.0(6) . . ? F7 P10 F9 178.2(6) . . ? F12 P10 F9 87.4(6) . . ? F8 P10 F9 89.7(6) . . ? F11 P10 F10 90.1(7) . . ? F7 P10 F10 90.0(6) . . ? F12 P10 F10 89.3(6) . . ? F8 P10 F10 178.3(7) . . ? F9 P10 F10 89.4(6) . . ? F18 P11 F15 93.1(8) . . ? F18 P11 F17 177.4(7) . . ? F15 P11 F17 89.0(7) . . ? F18 P11 F13 87.7(7) . . ? F15 P11 F13 177.9(7) . . ? F17 P11 F13 90.2(7) . . ? F18 P11 F14 93.1(6) . . ? F15 P11 F14 92.2(6) . . ? F17 P11 F14 85.3(6) . . ? F13 P11 F14 89.7(5) . . ? F18 P11 F16 88.2(5) . . ? F15 P11 F16 87.8(6) . . ? F17 P11 F16 93.4(6) . . ? F13 P11 F16 90.3(5) . . ? F14 P11 F16 178.7(6) . . ? F21 P12 F21 180(2) 2_566 . ? F21 P12 F20 87.2(12) 2_566 2_566 ? F21 P12 F20 92.8(12) . 2_566 ? F21 P12 F20 92.8(12) 2_566 . ? F21 P12 F20 87.2(12) . . ? F20 P12 F20 180.0(18) 2_566 . ? F21 P12 F19 89.0(7) 2_566 2_566 ? F21 P12 F19 91.0(7) . 2_566 ? F20 P12 F19 84.6(8) 2_566 2_566 ? F20 P12 F19 95.4(8) . 2_566 ? F21 P12 F19 91.0(7) 2_566 . ? F21 P12 F19 89.0(7) . . ? F20 P12 F19 95.4(8) 2_566 . ? F20 P12 F19 84.6(8) . . ? F19 P12 F19 179.998(4) 2_566 . ? F23 P13 F23 179.994(9) . 2_767 ? F23 P13 F22 89.6(12) . . ? F23 P13 F22 90.4(12) 2_767 . ? F23 P13 F22 90.4(12) . 2_767 ? F23 P13 F22 89.6(12) 2_767 2_767 ? F22 P13 F22 180(2) . 2_767 ? F23 P13 F24 85.6(8) . . ? F23 P13 F24 94.4(8) 2_767 . ? F22 P13 F24 89.2(7) . . ? F22 P13 F24 90.8(7) 2_767 . ? F23 P13 F24 94.4(8) . 2_767 ? F23 P13 F24 85.6(8) 2_767 2_767 ? F22 P13 F24 90.8(7) . 2_767 ? F22 P13 F24 89.2(7) 2_767 2_767 ? F24 P13 F24 180.0(6) . 2_767 ? Cl1B C1S Cl1A 115.4(11) . . ? Cl2B C2S Cl2A 112.7(10) . . ? Cl3B C3S Cl3A 101.4(12) . . ? Cl4A C4S Cl4B 94.2(12) . . ? Cl5B C5S Cl5A 106.3(12) . . ? Cl6B C6S Cl6A 91.4(10) . . ? Cl7A C7SA Cl7B 111.1(13) . . ? Cl7C C7SB Cl7D 117.2(18) . . ? Cl8A C8SA Cl8B 104(2) . . ? Cl8C C8SB Cl8D 105.9(16) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 5.712 _refine_diff_density_min -2.600 _refine_diff_density_rms 0.216