# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name T.S.A.Hor _publ_contact_author_email ANDYHOR@NUS.EDU.SG _publ_section_title ; [Pt2(mu-SAz)(mu-S)]2+ (SAz = Azolium thiolate) Dication as an Unusual Source for Quadruply Bridging Sulfide in [Ag2Pt2(mu-SAz)(mu4-S)]3+ ; loop_ _publ_author_name 'T.S.Andy Hor' 'Lip Lin Koh.' 'Jingqiu Li.' 'Fuwei Li.' # Attachment '13.cif' data_7321a _database_code_depnum_ccdc_archive 'CCDC 745468' #TrackingRef '13.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C85 H78.5 Cl6.50 F12 N O0.75 P6 Pt2 S3' _chemical_formula_weight 2256.59 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' 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' F F 0.0171 0.0103 '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 17.374(2) _cell_length_b 18.807(3) _cell_length_c 19.168(2) _cell_angle_alpha 88.391(4) _cell_angle_beta 68.395(2) _cell_angle_gamma 62.550(3) _cell_volume 5090.9(11) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 3623 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 19.97 _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.56 _exptl_crystal_size_min 0.36 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.472 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2227 _exptl_absorpt_coefficient_mu 3.133 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.2551 _exptl_absorpt_correction_T_max 0.3984 _exptl_absorpt_process_details 'Sadabs, (Sheldrick 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 30189 _diffrn_reflns_av_R_equivalents 0.0510 _diffrn_reflns_av_sigmaI/netI 0.1034 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 25.00 _reflns_number_total 17947 _reflns_number_gt 11034 _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. The solvent CH2Cl2 with the restrains as C-Cl 1.70(1), Cl-Cl 2.6. The anion PF6 with the restrains of P-F 1.52(2). The relatively large thermal parameters of the solvent atoms may also be attributed to loss of solvate of the crystals and the fractional occupancy. Partial occupancies were used for some of the solvents here. ; _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^)+(0.0985P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17947 _refine_ls_number_parameters 1043 _refine_ls_number_restraints 152 _refine_ls_R_factor_all 0.1156 _refine_ls_R_factor_gt 0.0669 _refine_ls_wR_factor_ref 0.1877 _refine_ls_wR_factor_gt 0.1642 _refine_ls_goodness_of_fit_ref 0.976 _refine_ls_restrained_S_all 0.982 _refine_ls_shift/su_max 0.001 _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 0.87803(3) 0.30216(2) 0.39350(2) 0.04616(14) Uani 1 1 d . . . Pt2 Pt 0.85255(3) 0.33398(2) 0.23149(2) 0.04530(14) Uani 1 1 d . . . S1 S 0.80091(19) 0.26913(14) 0.33213(15) 0.0468(6) Uani 1 1 d . . . S2 S 0.8328(2) 0.41536(15) 0.33265(15) 0.0489(6) Uani 1 1 d . . . S3 S 0.3085(2) 0.3752(2) 0.6355(2) 0.0782(10) Uani 1 1 d . . . P1 P 0.9233(2) 0.18324(17) 0.44185(18) 0.0541(7) Uani 1 1 d . . . P2 P 0.9487(2) 0.35883(18) 0.43402(18) 0.0553(7) Uani 1 1 d . . . P3 P 0.8573(2) 0.24023(17) 0.15173(18) 0.0576(8) Uani 1 1 d . . . P4 P 0.9061(2) 0.40362(17) 0.14502(17) 0.0538(7) Uani 1 1 d . . . N1 N 0.4502(6) 0.3457(5) 0.5141(6) 0.060(2) Uani 1 1 d . . . C1 C 0.6738(7) 0.3440(6) 0.3775(7) 0.056(3) Uani 1 1 d . . . H1A H 0.6665 0.3941 0.3986 0.067 Uiso 1 1 calc R . . H1B H 0.6475 0.3559 0.3393 0.067 Uiso 1 1 calc R . . C2 C 0.6198(7) 0.3137(7) 0.4398(6) 0.057(3) Uani 1 1 d . . . H2A H 0.6251 0.3230 0.4869 0.069 Uiso 1 1 calc R . . H2B H 0.6439 0.2560 0.4259 0.069 Uiso 1 1 calc R . . C3 C 0.5158(8) 0.3625(7) 0.4490(7) 0.066(3) Uani 1 1 d . . . H3A H 0.4958 0.4201 0.4564 0.080 Uiso 1 1 calc R . . H3B H 0.5116 0.3491 0.4024 0.080 Uiso 1 1 calc R . . C4 C 0.3805(8) 0.4023(7) 0.5716(7) 0.065(3) Uani 1 1 d . . . H4 H 0.3718 0.4548 0.5764 0.078 Uiso 1 1 calc R . . C5 C 0.4481(8) 0.2728(7) 0.5158(7) 0.061(3) Uani 1 1 d . . . C6 C 0.5075(9) 0.2017(8) 0.4615(8) 0.080(4) Uani 1 1 d . . . H6 H 0.5560 0.1994 0.4175 0.096 Uiso 1 1 calc R . . C7 C 0.4940(11) 0.1358(9) 0.4734(9) 0.100(5) Uani 1 1 d . . . H7 H 0.5345 0.0879 0.4381 0.120 Uiso 1 1 calc R . . C8 C 0.4230(13) 0.1395(8) 0.5354(12) 0.121(7) Uani 1 1 d . . . H8 H 0.4129 0.0949 0.5405 0.145 Uiso 1 1 calc R . . C9 C 0.3604(11) 0.2115(9) 0.5958(10) 0.102(5) Uani 1 1 d . . . H9 H 0.3136 0.2122 0.6400 0.122 Uiso 1 1 calc R . . C10 C 0.3745(8) 0.2786(7) 0.5835(7) 0.062(3) Uani 1 1 d . . . C1A C 0.8580(8) 0.1304(7) 0.4418(7) 0.061(3) Uani 1 1 d . . . C2A C 0.7792(10) 0.1403(9) 0.5055(9) 0.091(4) Uani 1 1 d . . . H2A1 H 0.7598 0.1727 0.5508 0.110 Uiso 1 1 calc R . . C3A C 0.7296(13) 0.1008(12) 0.5002(13) 0.122(7) Uani 1 1 d . . . H3A1 H 0.6774 0.1080 0.5433 0.146 Uiso 1 1 calc R . . C4A C 0.7523(15) 0.0534(12) 0.4374(16) 0.128(8) Uani 1 1 d . . . H4A H 0.7188 0.0267 0.4370 0.154 Uiso 1 1 calc R . . C5A C 0.8289(12) 0.0457(8) 0.3720(12) 0.104(5) Uani 1 1 d . . . H5A H 0.8455 0.0157 0.3262 0.125 Uiso 1 1 calc R . . C6A C 0.8804(10) 0.0840(7) 0.3767(9) 0.077(4) Uani 1 1 d . . . H6A H 0.9321 0.0773 0.3333 0.092 Uiso 1 1 calc R . . C1B C 0.9116(9) 0.1918(7) 0.5399(6) 0.059(3) Uani 1 1 d . . . C2B C 0.8250(10) 0.2514(8) 0.5929(8) 0.080(4) Uani 1 1 d . . . H2B1 H 0.7795 0.2875 0.5763 0.096 Uiso 1 1 calc R . . C3B C 0.8055(12) 0.2578(9) 0.6706(9) 0.094(5) Uani 1 1 d . . . H3B1 H 0.7463 0.2962 0.7058 0.113 Uiso 1 1 calc R . . C4B C 0.8734(13) 0.2078(10) 0.6942(9) 0.096(5) Uani 1 1 d . . . H4B H 0.8608 0.2137 0.7458 0.115 Uiso 1 1 calc R . . C5B C 0.9606(13) 0.1485(9) 0.6440(10) 0.094(5) Uani 1 1 d . . . H5B H 1.0064 0.1151 0.6615 0.112 Uiso 1 1 calc R . . C6B C 0.9793(10) 0.1391(7) 0.5662(8) 0.070(3) Uani 1 1 d . . . H6B H 1.0370 0.0977 0.5321 0.084 Uiso 1 1 calc R . . C1C C 1.0445(8) 0.1069(7) 0.3850(7) 0.059(3) Uani 1 1 d . . . C2C C 1.0821(10) 0.0251(7) 0.3925(8) 0.078(4) Uani 1 1 d . . . H2C H 1.0448 0.0083 0.4297 0.094 Uiso 1 1 calc R . . C3C C 1.1737(12) -0.0314(8) 0.3459(10) 0.097(5) Uani 1 1 d . . . H3C H 1.1969 -0.0859 0.3510 0.117 Uiso 1 1 calc R . . C4C C 1.2300(11) -0.0074(10) 0.2925(11) 0.114(6) Uani 1 1 d . . . H4C H 1.2914 -0.0456 0.2608 0.136 Uiso 1 1 calc R . . C5C C 1.1965(11) 0.0722(10) 0.2854(10) 0.103(5) Uani 1 1 d . . . H5C H 1.2360 0.0884 0.2498 0.123 Uiso 1 1 calc R . . C6C C 1.1021(10) 0.1309(8) 0.3316(9) 0.081(4) Uani 1 1 d . . . H6C H 1.0794 0.1852 0.3259 0.098 Uiso 1 1 calc R . . C1D C 1.0046(9) 0.3172(7) 0.5023(7) 0.062(3) Uani 1 1 d . . . C2D C 0.9608(10) 0.3475(8) 0.5778(8) 0.076(4) Uani 1 1 d . . . H2D H 0.9003 0.3921 0.5964 0.091 Uiso 1 1 calc R . . C3D C 1.0025(13) 0.3144(10) 0.6288(9) 0.095(5) Uani 1 1 d . . . H3D H 0.9689 0.3357 0.6805 0.114 Uiso 1 1 calc R . . C4D C 1.0910(14) 0.2520(11) 0.6036(11) 0.098(5) Uani 1 1 d . . . H4D H 1.1212 0.2317 0.6365 0.118 Uiso 1 1 calc R . . C5D C 1.1364(11) 0.2184(9) 0.5265(12) 0.102(5) Uani 1 1 d . . . H5D H 1.1962 0.1728 0.5089 0.122 Uiso 1 1 calc R . . C6D C 1.0950(9) 0.2510(8) 0.4741(8) 0.074(4) Uani 1 1 d . . . H6D H 1.1272 0.2288 0.4226 0.088 Uiso 1 1 calc R . . C1E C 1.0478(8) 0.3630(7) 0.3561(8) 0.063(3) Uani 1 1 d . . . C2E C 1.0936(11) 0.4000(10) 0.3760(10) 0.096(5) Uani 1 1 d . . . H2E H 1.0735 0.4224 0.4262 0.115 Uiso 1 1 calc R . . C3E C 1.1679(12) 0.4018(11) 0.3191(11) 0.104(5) Uani 1 1 d . . . H3E H 1.1967 0.4285 0.3303 0.125 Uiso 1 1 calc R . . C4E C 1.2005(12) 0.3656(11) 0.2473(10) 0.112(6) Uani 1 1 d . . . H4E H 1.2535 0.3652 0.2102 0.134 Uiso 1 1 calc R . . C5E C 1.1562(11) 0.3287(10) 0.2273(9) 0.096(5) Uani 1 1 d . . . H5E H 1.1786 0.3047 0.1772 0.115 Uiso 1 1 calc R . . C6E C 1.0792(9) 0.3282(7) 0.2824(8) 0.071(3) Uani 1 1 d . . . H6E H 1.0485 0.3044 0.2699 0.085 Uiso 1 1 calc R . . C1F C 0.8597(9) 0.4640(7) 0.4796(7) 0.064(3) Uani 1 1 d . . . C2F C 0.8685(10) 0.5321(8) 0.4593(8) 0.077(4) Uani 1 1 d . . . H2F H 0.9230 0.5260 0.4196 0.092 Uiso 1 1 calc R . . C3F C 0.7975(14) 0.6078(9) 0.4974(11) 0.096(5) Uani 1 1 d . . . H3F H 0.8053 0.6525 0.4830 0.115 Uiso 1 1 calc R . . C4F C 0.7181(14) 0.6203(9) 0.5540(11) 0.100(5) Uani 1 1 d . . . H4F H 0.6720 0.6726 0.5802 0.120 Uiso 1 1 calc R . . C5F C 0.7045(11) 0.5526(10) 0.5741(9) 0.087(4) Uani 1 1 d . . . H5F H 0.6484 0.5595 0.6122 0.105 Uiso 1 1 calc R . . C6F C 0.7772(9) 0.4759(7) 0.5353(8) 0.072(4) Uani 1 1 d . . . H6F H 0.7691 0.4310 0.5479 0.087 Uiso 1 1 calc R . . C1G C 0.8852(10) 0.2410(7) 0.0489(7) 0.062(3) Uani 1 1 d . . . C2G C 0.8206(12) 0.2671(10) 0.0171(8) 0.095(5) Uani 1 1 d . . . H2G H 0.7567 0.2871 0.0475 0.114 Uiso 1 1 calc R . . C3G C 0.8512(18) 0.2635(13) -0.0618(11) 0.127(7) Uani 1 1 d . . . H3G H 0.8059 0.2823 -0.0824 0.153 Uiso 1 1 calc R . . C4G C 0.9402(17) 0.2350(12) -0.1085(10) 0.122(7) Uani 1 1 d . . . H4G H 0.9576 0.2323 -0.1608 0.146 Uiso 1 1 calc R . . C5G C 1.0044(13) 0.2104(10) -0.0789(9) 0.102(5) Uani 1 1 d . . . H5G H 1.0673 0.1921 -0.1113 0.123 Uiso 1 1 calc R . . C6G C 0.9806(12) 0.2108(9) 0.0019(8) 0.100(5) Uani 1 1 d . . . H6G H 1.0269 0.1917 0.0215 0.120 Uiso 1 1 calc R . . C1H C 0.9408(8) 0.1360(6) 0.1494(7) 0.064(3) Uani 1 1 d . . . C2H C 1.0001(9) 0.1165(7) 0.1862(7) 0.070(3) Uani 1 1 d . . . H2H H 0.9977 0.1579 0.2138 0.084 Uiso 1 1 calc R . . C3H C 1.0647(11) 0.0352(8) 0.1833(9) 0.092(5) Uani 1 1 d . . . H3H H 1.1063 0.0237 0.2069 0.110 Uiso 1 1 calc R . . C4H C 1.0669(12) -0.0269(9) 0.1462(9) 0.101(5) Uani 1 1 d . . . H4H H 1.1064 -0.0808 0.1470 0.121 Uiso 1 1 calc R . . C5H C 1.0096(12) -0.0078(8) 0.1082(10) 0.106(5) Uani 1 1 d . . . H5H H 1.0128 -0.0497 0.0807 0.127 Uiso 1 1 calc R . . C6H C 0.9454(10) 0.0733(7) 0.1087(8) 0.082(4) Uani 1 1 d . . . H6H H 0.9068 0.0845 0.0822 0.099 Uiso 1 1 calc R . . C1I C 0.7406(9) 0.2448(7) 0.1914(6) 0.061(3) Uani 1 1 d . . . C2I C 0.7264(10) 0.1825(8) 0.2197(7) 0.075(4) Uani 1 1 d . . . H2I H 0.7766 0.1348 0.2214 0.090 Uiso 1 1 calc R . . C3I C 0.6370(15) 0.1912(11) 0.2457(9) 0.104(5) Uani 1 1 d . . . H3I H 0.6284 0.1477 0.2632 0.125 Uiso 1 1 calc R . . C4I C 0.5640(13) 0.2577(11) 0.2470(10) 0.101(5) Uani 1 1 d . . . H4I H 0.5046 0.2612 0.2650 0.121 Uiso 1 1 calc R . . C5I C 0.5753(10) 0.3226(10) 0.2214(9) 0.093(5) Uani 1 1 d . . . H5I H 0.5237 0.3709 0.2224 0.112 Uiso 1 1 calc R . . C6I C 0.6627(9) 0.3150(8) 0.1947(8) 0.075(4) Uani 1 1 d . . . H6I H 0.6703 0.3591 0.1778 0.090 Uiso 1 1 calc R . . C1J C 0.8479(10) 0.4329(6) 0.0786(7) 0.064(3) Uani 1 1 d . . . C2J C 0.7458(9) 0.4721(8) 0.1128(8) 0.076(4) Uani 1 1 d . . . H2J H 0.7135 0.4791 0.1652 0.091 Uiso 1 1 calc R . . C3J C 0.6969(11) 0.4989(8) 0.0662(10) 0.088(4) Uani 1 1 d . . . H3J H 0.6313 0.5229 0.0865 0.105 Uiso 1 1 calc R . . C4J C 0.7475(14) 0.4894(10) -0.0112(11) 0.097(5) Uani 1 1 d . . . H4J H 0.7140 0.5086 -0.0421 0.116 Uiso 1 1 calc R . . C5J C 0.8417(15) 0.4542(10) -0.0440(9) 0.105(5) Uani 1 1 d . . . H5J H 0.8721 0.4496 -0.0963 0.126 Uiso 1 1 calc R . . C6J C 0.8940(11) 0.4247(8) -0.0006(7) 0.077(4) Uani 1 1 d . . . H6J H 0.9597 0.3994 -0.0236 0.092 Uiso 1 1 calc R . . C1K C 0.8946(8) 0.4997(6) 0.1795(6) 0.058(3) Uani 1 1 d . . . C2K C 0.8354(9) 0.5750(7) 0.1653(7) 0.071(3) Uani 1 1 d . . . H2K H 0.7973 0.5773 0.1407 0.086 Uiso 1 1 calc R . . C3K C 0.8329(11) 0.6461(7) 0.1877(8) 0.092(5) Uani 1 1 d . . . H3K H 0.7936 0.6952 0.1773 0.110 Uiso 1 1 calc R . . C4K C 0.8868(12) 0.6451(9) 0.2241(9) 0.092(5) Uani 1 1 d . . . H4K H 0.8869 0.6922 0.2373 0.110 Uiso 1 1 calc R . . C5K C 0.9436(11) 0.5692(9) 0.2418(8) 0.087(4) Uani 1 1 d . . . H5K H 0.9790 0.5670 0.2690 0.104 Uiso 1 1 calc R . . C6K C 0.9460(10) 0.4987(8) 0.2182(7) 0.073(4) Uani 1 1 d . . . H6K H 0.9840 0.4496 0.2294 0.087 Uiso 1 1 calc R . . C1L C 1.0341(8) 0.3463(7) 0.0904(6) 0.059(3) Uani 1 1 d . . . C2L C 1.0856(10) 0.3814(8) 0.0467(7) 0.078(4) Uani 1 1 d . . . H2L H 1.0544 0.4362 0.0436 0.093 Uiso 1 1 calc R . . C3L C 1.1805(12) 0.3381(11) 0.0084(9) 0.098(5) Uani 1 1 d . . . H3L H 1.2139 0.3641 -0.0181 0.117 Uiso 1 1 calc R . . C4L C 1.2268(11) 0.2585(13) 0.0081(10) 0.117(6) Uani 1 1 d . . . H4L H 1.2909 0.2282 -0.0229 0.141 Uiso 1 1 calc R . . C5L C 1.1801(11) 0.2214(9) 0.0533(11) 0.108(6) Uani 1 1 d . . . H5L H 1.2132 0.1670 0.0570 0.130 Uiso 1 1 calc R . . C6L C 1.0832(9) 0.2655(7) 0.0935(8) 0.075(4) Uani 1 1 d . . . H6L H 1.0509 0.2401 0.1230 0.090 Uiso 1 1 calc R . . P5 P 0.5242(3) 0.4280(3) 0.6736(3) 0.0989(13) Uani 1 1 d D . . F1 F 0.4905(13) 0.5131(7) 0.7013(9) 0.239(6) Uani 1 1 d D . . F2 F 0.5402(13) 0.3956(10) 0.7422(8) 0.221(5) Uani 1 1 d D . . F3 F 0.5495(13) 0.3467(7) 0.6373(9) 0.239(6) Uani 1 1 d D . . F4 F 0.5069(13) 0.4599(10) 0.6020(8) 0.221(5) Uani 1 1 d D . . F5 F 0.4244(9) 0.4416(12) 0.7077(10) 0.251(6) Uani 1 1 d D . . F6 F 0.6219(9) 0.4153(12) 0.6442(10) 0.251(6) Uani 1 1 d D . . P6 P 0.2821(11) 0.0701(9) 0.7512(8) 0.119(4) Uani 0.50 1 d PD A 1 F7 F 0.2390(14) 0.1219(12) 0.8296(11) 0.177(7) Uiso 0.50 1 d PD A 1 F8 F 0.2104(14) 0.1424(13) 0.7275(12) 0.177(7) Uiso 0.50 1 d PD A 1 F9 F 0.3314(15) 0.0194(12) 0.6718(9) 0.161(6) Uiso 0.50 1 d PD A 1 F10 F 0.3555(14) 0.0008(10) 0.7753(11) 0.161(6) Uiso 0.50 1 d PD A 1 F11 F 0.2138(13) 0.0356(12) 0.7797(11) 0.134(5) Uiso 0.50 1 d PD A 1 F12 F 0.3471(12) 0.1095(11) 0.7287(12) 0.134(5) Uiso 0.50 1 d PD A 1 P6B P 0.2681(10) 0.0682(9) 0.7294(9) 0.119(4) Uani 0.50 1 d PD B 2 F7B F 0.2709(15) 0.0811(16) 0.6469(10) 0.173(7) Uiso 0.50 1 d PD B 2 F8B F 0.2640(16) 0.0548(19) 0.8104(11) 0.173(7) Uiso 0.50 1 d PD B 2 F9B F 0.3073(13) -0.0215(10) 0.6968(14) 0.156(6) Uiso 0.50 1 d PD B 2 F10B F 0.2279(13) 0.1581(10) 0.7634(14) 0.156(6) Uiso 0.50 1 d PD B 2 F11B F 0.3681(12) 0.0557(13) 0.7016(12) 0.187(8) Uiso 0.50 1 d PD B 2 F12B F 0.1672(12) 0.0818(13) 0.7546(11) 0.187(8) Uiso 0.50 1 d PD B 2 C1S C 0.421(2) 0.0729(12) 0.3183(16) 0.298(18) Uani 1 1 d DU . . H1S1 H 0.4845 0.0613 0.3118 0.358 Uiso 1 1 calc R . . H1S2 H 0.4269 0.0463 0.2728 0.358 Uiso 1 1 calc R . . Cl1A Cl 0.3765(6) 0.0337(5) 0.3955(7) 0.262(5) Uani 1 1 d DU . . Cl1B Cl 0.3529(7) 0.1743(5) 0.3285(7) 0.261(5) Uani 1 1 d DU . . C2S C 0.226(3) 0.9877(15) 0.967(2) 0.253(16) Uani 1 1 d D . . H2S1 H 0.2398 1.0045 0.9172 0.303 Uiso 1 1 calc R . . H2S2 H 0.1583 1.0178 0.9973 0.303 Uiso 1 1 calc R . . Cl2A Cl 0.2688(11) 0.8843(10) 0.9590(7) 0.375(8) Uani 1 1 d DU . . Cl2B Cl 0.2902(16) 0.9964(12) 1.0117(14) 0.565(16) Uani 1 1 d DU . . C3S C 0.429(2) 0.1908(19) 0.7815(17) 0.23(3) Uiso 0.50 1 d PD . . H3S H 0.3755 0.1933 0.7726 0.271 Uiso 0.50 1 calc PR . . Cl3A Cl 0.482(2) 0.1168(13) 0.8309(14) 0.49(2) Uani 0.50 1 d PDU . . Cl3B Cl 0.5247(19) 0.1805(13) 0.7074(11) 0.331(12) Uani 0.50 1 d PDU . . Cl3C Cl 0.4126(13) 0.2711(10) 0.8330(14) 0.331(13) Uani 0.50 1 d PDU . . C4S C 0.636(2) 0.5428(17) 0.828(2) 0.136(14) Uiso 0.50 1 d PD . . H4S1 H 0.6409 0.5830 0.8536 0.164 Uiso 0.50 1 calc PR . . H4S2 H 0.6124 0.5651 0.7888 0.164 Uiso 0.50 1 calc PR . . Cl4A Cl 0.7409(14) 0.4519(11) 0.7913(7) 0.246(9) Uani 0.50 1 d PDU . . Cl4B Cl 0.5701(18) 0.5051(19) 0.8891(15) 0.366(14) Uani 0.50 1 d PDU . . O1W O 0.667(2) 0.2087(18) 0.8570(18) 0.173(11) Uiso 0.50 1 d P . . O2W O 0.398(3) 0.116(3) 0.119(3) 0.135(17) 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 0.0563(3) 0.0392(2) 0.0525(3) 0.0151(2) -0.0286(2) -0.0257(2) Pt2 0.0571(3) 0.0376(2) 0.0451(3) 0.00923(19) -0.0220(2) -0.0249(2) S1 0.0595(16) 0.0357(13) 0.0493(15) 0.0107(12) -0.0233(13) -0.0254(12) S2 0.0666(17) 0.0370(13) 0.0485(16) 0.0126(12) -0.0266(14) -0.0268(13) S3 0.077(2) 0.075(2) 0.071(2) 0.0047(18) -0.0110(19) -0.0408(18) P1 0.0653(18) 0.0459(16) 0.0634(19) 0.0222(15) -0.0351(16) -0.0301(14) P2 0.0678(19) 0.0555(17) 0.0638(19) 0.0207(15) -0.0387(17) -0.0373(15) P3 0.076(2) 0.0465(16) 0.0586(19) 0.0066(15) -0.0326(17) -0.0321(15) P4 0.0702(19) 0.0463(16) 0.0480(17) 0.0114(14) -0.0233(15) -0.0311(15) N1 0.052(5) 0.053(6) 0.072(7) 0.015(5) -0.018(5) -0.029(5) C1 0.054(6) 0.050(6) 0.076(8) 0.022(6) -0.028(6) -0.034(5) C2 0.054(7) 0.062(7) 0.055(7) 0.018(6) -0.022(6) -0.027(6) C3 0.073(8) 0.070(8) 0.058(7) 0.017(6) -0.022(7) -0.040(7) C4 0.050(7) 0.060(7) 0.080(9) -0.006(7) -0.015(7) -0.031(6) C5 0.056(7) 0.057(7) 0.071(8) 0.013(7) -0.019(7) -0.034(6) C6 0.070(8) 0.076(9) 0.081(10) -0.001(8) -0.014(8) -0.038(7) C7 0.095(11) 0.082(10) 0.093(12) -0.002(9) 0.008(9) -0.054(9) C8 0.148(16) 0.036(8) 0.173(19) 0.017(10) -0.057(15) -0.046(9) C9 0.099(11) 0.082(10) 0.114(13) 0.045(10) -0.034(10) -0.044(9) C10 0.067(8) 0.057(7) 0.067(8) 0.018(6) -0.028(7) -0.032(6) C1A 0.070(8) 0.047(6) 0.073(8) 0.034(6) -0.033(7) -0.032(6) C2A 0.084(10) 0.114(12) 0.101(12) 0.027(10) -0.051(9) -0.057(9) C3A 0.118(14) 0.159(19) 0.152(18) 0.079(15) -0.062(14) -0.112(15) C4A 0.134(17) 0.115(15) 0.22(3) 0.086(17) -0.109(19) -0.099(14) C5A 0.116(13) 0.066(9) 0.162(17) 0.027(10) -0.087(13) -0.046(9) C6A 0.084(9) 0.066(8) 0.109(12) 0.024(8) -0.054(9) -0.048(7) C1B 0.081(8) 0.048(6) 0.052(7) 0.017(6) -0.029(7) -0.033(6) C2B 0.098(11) 0.068(9) 0.083(10) 0.033(8) -0.042(9) -0.044(8) C3B 0.104(12) 0.085(10) 0.080(11) 0.024(9) -0.031(10) -0.041(9) C4B 0.123(13) 0.089(11) 0.083(11) 0.033(10) -0.055(11) -0.049(10) C5B 0.136(14) 0.075(10) 0.108(13) 0.040(10) -0.089(12) -0.052(10) C6B 0.098(10) 0.045(6) 0.077(9) 0.017(6) -0.053(8) -0.028(6) C1C 0.076(8) 0.058(7) 0.059(7) 0.023(6) -0.043(7) -0.034(6) C2C 0.082(9) 0.054(8) 0.086(10) 0.020(7) -0.037(8) -0.021(7) C3C 0.100(12) 0.052(8) 0.120(14) 0.017(9) -0.057(11) -0.013(9) C4C 0.071(10) 0.086(12) 0.134(16) -0.003(12) -0.038(11) 0.000(9) C5C 0.083(11) 0.086(11) 0.125(14) 0.011(11) -0.024(10) -0.043(9) C6C 0.083(10) 0.061(8) 0.107(11) 0.021(8) -0.040(9) -0.040(8) C1D 0.081(9) 0.061(7) 0.074(9) 0.031(7) -0.052(8) -0.042(7) C2D 0.086(9) 0.086(9) 0.074(9) 0.020(8) -0.049(8) -0.044(8) C3D 0.127(14) 0.091(11) 0.092(11) 0.032(9) -0.078(11) -0.048(10) C4D 0.145(16) 0.112(13) 0.114(14) 0.059(12) -0.097(13) -0.089(13) C5D 0.098(11) 0.064(9) 0.167(18) 0.039(11) -0.083(13) -0.034(8) C6D 0.082(9) 0.072(8) 0.092(10) 0.022(8) -0.056(8) -0.041(8) C1E 0.063(7) 0.065(7) 0.078(9) 0.026(7) -0.035(7) -0.039(6) C2E 0.114(12) 0.138(13) 0.111(12) 0.046(11) -0.077(11) -0.097(11) C3E 0.111(13) 0.143(15) 0.127(15) 0.046(13) -0.072(12) -0.096(12) C4E 0.117(13) 0.160(17) 0.091(13) 0.035(12) -0.028(11) -0.103(13) C5E 0.091(11) 0.125(13) 0.089(11) 0.035(10) -0.040(10) -0.065(10) C6E 0.067(8) 0.066(8) 0.077(9) 0.015(7) -0.028(8) -0.032(7) C1F 0.079(9) 0.060(7) 0.069(8) 0.005(7) -0.043(8) -0.035(7) C2F 0.101(10) 0.063(8) 0.094(10) 0.031(8) -0.059(9) -0.047(8) C3F 0.146(15) 0.057(9) 0.116(14) 0.021(10) -0.083(13) -0.049(11) C4F 0.132(15) 0.066(10) 0.114(14) 0.006(10) -0.092(13) -0.024(10) C5F 0.090(10) 0.104(12) 0.089(11) 0.018(10) -0.056(9) -0.048(9) C6F 0.073(9) 0.059(8) 0.085(10) -0.005(7) -0.043(8) -0.022(7) C1G 0.101(10) 0.047(6) 0.050(7) 0.001(6) -0.033(7) -0.041(7) C2G 0.108(12) 0.129(13) 0.067(9) 0.016(9) -0.046(9) -0.063(10) C3G 0.21(2) 0.152(18) 0.078(13) 0.037(13) -0.087(15) -0.106(18) C4G 0.17(2) 0.126(15) 0.052(10) -0.006(10) -0.041(13) -0.065(15) C5G 0.130(14) 0.111(13) 0.059(10) -0.009(9) -0.016(10) -0.069(11) C6G 0.122(13) 0.096(11) 0.067(10) -0.014(9) -0.006(10) -0.065(10) C1H 0.072(8) 0.045(6) 0.066(8) 0.002(6) -0.032(7) -0.017(6) C2H 0.081(9) 0.048(7) 0.068(8) 0.017(6) -0.031(7) -0.020(6) C3H 0.101(11) 0.067(9) 0.093(11) 0.008(8) -0.054(9) -0.017(8) C4H 0.121(13) 0.057(9) 0.110(13) 0.008(9) -0.063(11) -0.018(9) C5H 0.127(14) 0.060(9) 0.122(14) -0.004(9) -0.046(12) -0.042(10) C6H 0.101(10) 0.045(7) 0.094(10) 0.001(7) -0.040(9) -0.028(7) C1I 0.083(8) 0.064(7) 0.047(7) 0.014(6) -0.033(6) -0.039(7) C2I 0.098(10) 0.079(9) 0.071(9) 0.012(7) -0.035(8) -0.061(8) C3I 0.161(17) 0.101(13) 0.096(12) 0.023(10) -0.047(13) -0.102(13) C4I 0.104(13) 0.096(12) 0.116(14) 0.007(11) -0.046(11) -0.057(11) C5I 0.076(10) 0.101(12) 0.093(11) -0.004(9) -0.037(9) -0.033(9) C6I 0.081(9) 0.069(8) 0.105(11) 0.030(8) -0.062(9) -0.043(7) C1J 0.113(11) 0.043(6) 0.052(7) 0.023(6) -0.042(7) -0.044(7) C2J 0.060(8) 0.079(9) 0.080(9) 0.029(8) -0.023(8) -0.032(7) C3J 0.081(10) 0.087(10) 0.104(12) 0.039(9) -0.051(10) -0.038(8) C4J 0.124(14) 0.105(12) 0.108(14) 0.041(11) -0.078(13) -0.069(11) C5J 0.160(18) 0.121(14) 0.075(11) 0.036(10) -0.069(13) -0.085(13) C6J 0.105(10) 0.084(9) 0.054(8) 0.019(7) -0.030(8) -0.057(8) C1K 0.083(8) 0.045(6) 0.047(7) 0.009(5) -0.018(6) -0.038(6) C2K 0.099(10) 0.062(8) 0.069(8) 0.014(7) -0.045(8) -0.042(7) C3K 0.129(13) 0.036(7) 0.084(10) 0.012(7) -0.028(10) -0.032(8) C4K 0.130(13) 0.082(11) 0.081(10) 0.002(9) -0.036(10) -0.068(10) C5K 0.124(12) 0.111(12) 0.078(10) 0.026(9) -0.050(9) -0.092(11) C6K 0.106(10) 0.075(8) 0.073(9) 0.020(7) -0.046(8) -0.063(8) C1L 0.069(7) 0.063(7) 0.048(7) 0.009(6) -0.018(6) -0.038(6) C2L 0.080(9) 0.080(9) 0.064(8) 0.023(7) -0.019(8) -0.040(8) C3L 0.089(12) 0.111(13) 0.086(11) 0.026(11) -0.015(10) -0.059(10) C4L 0.068(10) 0.142(17) 0.097(13) -0.006(13) -0.005(10) -0.037(12) C5L 0.082(11) 0.074(10) 0.135(15) -0.007(10) -0.024(11) -0.023(9) C6L 0.068(8) 0.062(8) 0.085(10) 0.011(7) -0.023(8) -0.029(7) P5 0.093(3) 0.082(3) 0.117(4) 0.000(3) -0.047(3) -0.035(2) F1 0.357(17) 0.107(7) 0.241(12) -0.005(7) -0.137(12) -0.089(8) F2 0.346(16) 0.261(12) 0.222(11) 0.135(10) -0.201(12) -0.213(12) F3 0.357(17) 0.107(7) 0.241(12) -0.005(7) -0.137(12) -0.089(8) F4 0.346(16) 0.261(12) 0.222(11) 0.135(10) -0.201(12) -0.213(12) F5 0.126(8) 0.344(17) 0.268(13) 0.059(12) -0.056(9) -0.119(10) F6 0.126(8) 0.344(17) 0.268(13) 0.059(12) -0.056(9) -0.119(10) P6 0.116(5) 0.069(3) 0.133(9) 0.005(5) -0.010(5) -0.047(3) P6B 0.116(5) 0.069(3) 0.133(9) 0.005(5) -0.010(5) -0.047(3) C1S 0.29(2) 0.27(2) 0.33(3) 0.070(19) -0.096(18) -0.153(19) Cl1A 0.233(9) 0.180(7) 0.330(12) 0.023(8) -0.070(8) -0.099(6) Cl1B 0.236(9) 0.168(7) 0.350(13) 0.044(8) -0.096(9) -0.093(6) C2S 0.34(5) 0.21(3) 0.24(4) 0.07(3) -0.14(4) -0.14(3) Cl2A 0.447(19) 0.353(16) 0.267(12) -0.062(12) -0.122(13) -0.158(15) Cl2B 0.52(3) 0.45(2) 0.66(3) -0.11(2) -0.08(2) -0.30(2) Cl3A 0.31(3) 0.61(4) 0.38(3) -0.14(3) -0.03(2) -0.18(3) Cl3B 0.44(3) 0.30(2) 0.31(2) 0.18(2) -0.16(2) -0.23(2) Cl3C 0.227(17) 0.217(17) 0.47(3) 0.11(2) -0.051(19) -0.112(14) Cl4A 0.37(2) 0.315(19) 0.101(8) -0.035(10) -0.036(11) -0.250(18) Cl4B 0.33(2) 0.55(4) 0.33(3) 0.06(2) -0.22(2) -0.23(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P2 2.281(3) . ? Pt1 P1 2.298(3) . ? Pt1 S2 2.346(3) . ? Pt1 S1 2.352(3) . ? Pt2 P4 2.279(3) . ? Pt2 P3 2.319(3) . ? Pt2 S2 2.326(3) . ? Pt2 S1 2.370(3) . ? S1 C1 1.845(10) . ? S3 C4 1.660(12) . ? S3 C10 1.717(12) . ? P1 C1C 1.815(12) . ? P1 C1B 1.818(12) . ? P1 C1A 1.821(12) . ? P2 C1F 1.830(12) . ? P2 C1E 1.850(12) . ? P2 C1D 1.856(12) . ? P3 C1H 1.813(11) . ? P3 C1I 1.845(12) . ? P3 C1G 1.849(12) . ? P4 C1J 1.828(12) . ? P4 C1L 1.828(12) . ? P4 C1K 1.837(10) . ? N1 C4 1.307(13) . ? N1 C5 1.387(13) . ? N1 C3 1.490(13) . ? C1 C2 1.503(13) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 C3 1.544(15) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 H4 0.9300 . ? C5 C6 1.397(16) . ? C5 C10 1.410(15) . ? C6 C7 1.363(17) . ? C6 H6 0.9300 . ? C7 C8 1.33(2) . ? C7 H7 0.9300 . ? C8 C9 1.47(2) . ? C8 H8 0.9300 . ? C9 C10 1.390(16) . ? C9 H9 0.9300 . ? C1A C6A 1.365(17) . ? C1A C2A 1.395(17) . ? C2A C3A 1.40(2) . ? C2A H2A1 0.9300 . ? C3A C4A 1.34(3) . ? C3A H3A1 0.9300 . ? C4A C5A 1.40(2) . ? C4A H4A 0.9300 . ? C5A C6A 1.407(18) . ? C5A H5A 0.9300 . ? C6A H6A 0.9300 . ? C1B C2B 1.391(17) . ? C1B C6B 1.399(16) . ? C2B C3B 1.395(19) . ? C2B H2B1 0.9300 . ? C3B C4B 1.35(2) . ? C3B H3B1 0.9300 . ? C4B C5B 1.38(2) . ? C4B H4B 0.9300 . ? C5B C6B 1.402(18) . ? C5B H5B 0.9300 . ? C6B H6B 0.9300 . ? C1C C6C 1.375(16) . ? C1C C2C 1.394(15) . ? C2C C3C 1.381(19) . ? C2C H2C 0.9300 . ? C3C C4C 1.36(2) . ? C3C H3C 0.9300 . ? C4C C5C 1.36(2) . ? C4C H4C 0.9300 . ? C5C C6C 1.418(18) . ? C5C H5C 0.9300 . ? C6C H6C 0.9300 . ? C1D C2D 1.354(17) . ? C1D C6D 1.385(16) . ? C2D C3D 1.393(18) . ? C2D H2D 0.9300 . ? C3D C4D 1.34(2) . ? C3D H3D 0.9300 . ? C4D C5D 1.39(2) . ? C4D H4D 0.9300 . ? C5D C6D 1.412(19) . ? C5D H5D 0.9300 . ? C6D H6D 0.9300 . ? C1E C6E 1.370(17) . ? C1E C2E 1.418(16) . ? C2E C3E 1.36(2) . ? C2E H2E 0.9300 . ? C3E C4E 1.34(2) . ? C3E H3E 0.9300 . ? C4E C5E 1.40(2) . ? C4E H4E 0.9300 . ? C5E C6E 1.369(17) . ? C5E H5E 0.9300 . ? C6E H6E 0.9300 . ? C1F C6F 1.357(17) . ? C1F C2F 1.385(16) . ? C2F C3F 1.364(19) . ? C2F H2F 0.9300 . ? C3F C4F 1.32(2) . ? C3F H3F 0.9300 . ? C4F C5F 1.42(2) . ? C4F H4F 0.9300 . ? C5F C6F 1.385(17) . ? C5F H5F 0.9300 . ? C6F H6F 0.9300 . ? C1G C2G 1.362(18) . ? C1G C6G 1.395(18) . ? C2G C3G 1.40(2) . ? C2G H2G 0.9300 . ? C3G C4G 1.31(2) . ? C3G H3G 0.9300 . ? C4G C5G 1.33(2) . ? C4G H4G 0.9300 . ? C5G C6G 1.45(2) . ? C5G H5G 0.9300 . ? C6G H6G 0.9300 . ? C1H C2H 1.366(16) . ? C1H C6H 1.387(16) . ? C2H C3H 1.407(16) . ? C2H H2H 0.9300 . ? C3H C4H 1.363(19) . ? C3H H3H 0.9300 . ? C4H C5H 1.36(2) . ? C4H H4H 0.9300 . ? C5H C6H 1.413(18) . ? C5H H5H 0.9300 . ? C6H H6H 0.9300 . ? C1I C2I 1.364(15) . ? C1I C6I 1.369(16) . ? C2I C3I 1.37(2) . ? C2I H2I 0.9300 . ? C3I C4I 1.30(2) . ? C3I H3I 0.9300 . ? C4I C5I 1.37(2) . ? C4I H4I 0.9300 . ? C5I C6I 1.350(17) . ? C5I H5I 0.9300 . ? C6I H6I 0.9300 . ? C1J C6J 1.406(16) . ? C1J C2J 1.444(17) . ? C2J C3J 1.383(18) . ? C2J H2J 0.9300 . ? C3J C4J 1.38(2) . ? C3J H3J 0.9300 . ? C4J C5J 1.33(2) . ? C4J H4J 0.9300 . ? C5J C6J 1.375(19) . ? C5J H5J 0.9300 . ? C6J H6J 0.9300 . ? C1K C6K 1.349(16) . ? C1K C2K 1.406(16) . ? C2K C3K 1.394(16) . ? C2K H2K 0.9300 . ? C3K C4K 1.35(2) . ? C3K H3K 0.9300 . ? C4K C5K 1.43(2) . ? C4K H4K 0.9300 . ? C5K C6K 1.391(16) . ? C5K H5K 0.9300 . ? C6K H6K 0.9300 . ? C1L C6L 1.369(15) . ? C1L C2L 1.380(15) . ? C2L C3L 1.351(19) . ? C2L H2L 0.9300 . ? C3L C4L 1.33(2) . ? C3L H3L 0.9300 . ? C4L C5L 1.37(2) . ? C4L H4L 0.9300 . ? C5L C6L 1.382(18) . ? C5L H5L 0.9300 . ? C6L H6L 0.9300 . ? P5 F1 1.463(10) . ? P5 F6 1.478(11) . ? P5 F3 1.494(11) . ? P5 F2 1.499(11) . ? P5 F5 1.506(11) . ? P5 F4 1.557(11) . ? P6 F9 1.525(16) . ? P6 F11 1.530(16) . ? P6 F7 1.533(17) . ? P6 F12 1.551(16) . ? P6 F10 1.552(17) . ? P6 F8 1.557(17) . ? P6B F11B 1.518(17) . ? P6B F12B 1.532(17) . ? P6B F9B 1.547(16) . ? P6B F8B 1.547(16) . ? P6B F10B 1.553(15) . ? P6B F7B 1.579(16) . ? C1S Cl1B 1.687(17) . ? C1S Cl1A 1.721(18) . ? C1S H1S1 0.9700 . ? C1S H1S2 0.9700 . ? C2S Cl2B 1.707(18) . ? C2S Cl2A 1.719(17) . ? C2S H2S1 0.9700 . ? C2S H2S2 0.9700 . ? C3S Cl3B 1.68(2) . ? C3S Cl3C 1.68(2) . ? C3S Cl3A 1.76(2) . ? C3S H3S 0.9800 . ? C4S Cl4B 1.705(19) . ? C4S Cl4A 1.729(18) . ? C4S H4S1 0.9700 . ? C4S H4S2 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Pt1 P1 100.49(11) . . ? P2 Pt1 S2 84.91(10) . . ? P1 Pt1 S2 173.55(10) . . ? P2 Pt1 S1 165.50(10) . . ? P1 Pt1 S1 93.59(10) . . ? S2 Pt1 S1 80.83(9) . . ? P4 Pt2 P3 100.39(11) . . ? P4 Pt2 S2 92.23(10) . . ? P3 Pt2 S2 167.34(10) . . ? P4 Pt2 S1 172.78(10) . . ? P3 Pt2 S1 86.56(10) . . ? S2 Pt2 S1 80.87(9) . . ? C1 S1 Pt1 107.3(4) . . ? C1 S1 Pt2 100.4(3) . . ? Pt1 S1 Pt2 88.52(9) . . ? Pt2 S2 Pt1 89.72(8) . . ? C4 S3 C10 89.5(6) . . ? C1C P1 C1B 106.9(5) . . ? C1C P1 C1A 102.1(5) . . ? C1B P1 C1A 103.2(6) . . ? C1C P1 Pt1 112.6(4) . . ? C1B P1 Pt1 116.3(4) . . ? C1A P1 Pt1 114.4(4) . . ? C1F P2 C1E 106.7(6) . . ? C1F P2 C1D 104.4(6) . . ? C1E P2 C1D 100.0(6) . . ? C1F P2 Pt1 107.7(4) . . ? C1E P2 Pt1 113.8(4) . . ? C1D P2 Pt1 122.9(4) . . ? C1H P3 C1I 104.9(6) . . ? C1H P3 C1G 100.6(6) . . ? C1I P3 C1G 104.8(6) . . ? C1H P3 Pt2 113.3(4) . . ? C1I P3 Pt2 107.6(4) . . ? C1G P3 Pt2 124.0(4) . . ? C1J P4 C1L 108.8(6) . . ? C1J P4 C1K 102.8(5) . . ? C1L P4 C1K 100.1(5) . . ? C1J P4 Pt2 112.9(4) . . ? C1L P4 Pt2 112.1(4) . . ? C1K P4 Pt2 119.0(4) . . ? C4 N1 C5 112.9(9) . . ? C4 N1 C3 122.5(9) . . ? C5 N1 C3 124.1(10) . . ? C2 C1 S1 112.1(7) . . ? C2 C1 H1A 109.2 . . ? S1 C1 H1A 109.2 . . ? C2 C1 H1B 109.2 . . ? S1 C1 H1B 109.2 . . ? H1A C1 H1B 107.9 . . ? C1 C2 C3 105.9(9) . . ? C1 C2 H2A 110.6 . . ? C3 C2 H2A 110.6 . . ? C1 C2 H2B 110.6 . . ? C3 C2 H2B 110.6 . . ? H2A C2 H2B 108.7 . . ? N1 C3 C2 113.0(9) . . ? N1 C3 H3A 109.0 . . ? C2 C3 H3A 109.0 . . ? N1 C3 H3B 109.0 . . ? C2 C3 H3B 109.0 . . ? H3A C3 H3B 107.8 . . ? N1 C4 S3 116.2(9) . . ? N1 C4 H4 121.9 . . ? S3 C4 H4 121.9 . . ? N1 C5 C6 128.2(11) . . ? N1 C5 C10 109.8(10) . . ? C6 C5 C10 122.0(10) . . ? C7 C6 C5 119.4(12) . . ? C7 C6 H6 120.3 . . ? C5 C6 H6 120.3 . . ? C8 C7 C6 120.6(14) . . ? C8 C7 H7 119.7 . . ? C6 C7 H7 119.7 . . ? C7 C8 C9 122.4(13) . . ? C7 C8 H8 118.8 . . ? C9 C8 H8 118.8 . . ? C10 C9 C8 116.8(14) . . ? C10 C9 H9 121.6 . . ? C8 C9 H9 121.6 . . ? C9 C10 C5 118.6(12) . . ? C9 C10 S3 129.8(11) . . ? C5 C10 S3 111.3(8) . . ? C6A C1A C2A 117.1(12) . . ? C6A C1A P1 120.5(10) . . ? C2A C1A P1 122.2(11) . . ? C1A C2A C3A 119.1(16) . . ? C1A C2A H2A1 120.4 . . ? C3A C2A H2A1 120.4 . . ? C4A C3A C2A 124.4(18) . . ? C4A C3A H3A1 117.8 . . ? C2A C3A H3A1 117.8 . . ? C3A C4A C5A 117.1(16) . . ? C3A C4A H4A 121.5 . . ? C5A C4A H4A 121.5 . . ? C4A C5A C6A 119.2(17) . . ? C4A C5A H5A 120.4 . . ? C6A C5A H5A 120.4 . . ? C1A C6A C5A 123.0(15) . . ? C1A C6A H6A 118.5 . . ? C5A C6A H6A 118.5 . . ? C2B C1B C6B 118.4(12) . . ? C2B C1B P1 116.4(10) . . ? C6B C1B P1 125.0(10) . . ? C1B C2B C3B 121.0(14) . . ? C1B C2B H2B1 119.5 . . ? C3B C2B H2B1 119.5 . . ? C4B C3B C2B 119.4(15) . . ? C4B C3B H3B1 120.3 . . ? C2B C3B H3B1 120.3 . . ? C3B C4B C5B 121.9(15) . . ? C3B C4B H4B 119.0 . . ? C5B C4B H4B 119.0 . . ? C4B C5B C6B 119.1(14) . . ? C4B C5B H5B 120.5 . . ? C6B C5B H5B 120.5 . . ? C1B C6B C5B 120.2(13) . . ? C1B C6B H6B 119.9 . . ? C5B C6B H6B 119.9 . . ? C6C C1C C2C 118.3(12) . . ? C6C C1C P1 118.3(9) . . ? C2C C1C P1 123.4(10) . . ? C3C C2C C1C 121.4(13) . . ? C3C C2C H2C 119.3 . . ? C1C C2C H2C 119.3 . . ? C4C C3C C2C 120.0(14) . . ? C4C C3C H3C 120.0 . . ? C2C C3C H3C 120.0 . . ? C5C C4C C3C 120.1(15) . . ? C5C C4C H4C 119.9 . . ? C3C C4C H4C 119.9 . . ? C4C C5C C6C 120.8(15) . . ? C4C C5C H5C 119.6 . . ? C6C C5C H5C 119.6 . . ? C1C C6C C5C 119.4(12) . . ? C1C C6C H6C 120.3 . . ? C5C C6C H6C 120.3 . . ? C2D C1D C6D 118.9(12) . . ? C2D C1D P2 123.3(10) . . ? C6D C1D P2 117.8(10) . . ? C1D C2D C3D 122.7(14) . . ? C1D C2D H2D 118.6 . . ? C3D C2D H2D 118.6 . . ? C4D C3D C2D 120.2(16) . . ? C4D C3D H3D 119.9 . . ? C2D C3D H3D 119.9 . . ? C3D C4D C5D 118.0(15) . . ? C3D C4D H4D 121.0 . . ? C5D C4D H4D 121.0 . . ? C4D C5D C6D 122.4(15) . . ? C4D C5D H5D 118.8 . . ? C6D C5D H5D 118.8 . . ? C1D C6D C5D 117.6(14) . . ? C1D C6D H6D 121.2 . . ? C5D C6D H6D 121.2 . . ? C6E C1E C2E 120.9(12) . . ? C6E C1E P2 121.5(9) . . ? C2E C1E P2 117.5(11) . . ? C3E C2E C1E 117.9(15) . . ? C3E C2E H2E 121.0 . . ? C1E C2E H2E 121.0 . . ? C4E C3E C2E 121.2(14) . . ? C4E C3E H3E 119.4 . . ? C2E C3E H3E 119.4 . . ? C3E C4E C5E 121.2(15) . . ? C3E C4E H4E 119.4 . . ? C5E C4E H4E 119.4 . . ? C6E C5E C4E 119.1(15) . . ? C6E C5E H5E 120.4 . . ? C4E C5E H5E 120.4 . . ? C5E C6E C1E 119.6(13) . . ? C5E C6E H6E 120.2 . . ? C1E C6E H6E 120.2 . . ? C6F C1F C2F 117.8(12) . . ? C6F C1F P2 116.8(9) . . ? C2F C1F P2 125.3(11) . . ? C3F C2F C1F 120.3(14) . . ? C3F C2F H2F 119.9 . . ? C1F C2F H2F 119.9 . . ? C4F C3F C2F 122.7(16) . . ? C4F C3F H3F 118.7 . . ? C2F C3F H3F 118.7 . . ? C3F C4F C5F 118.8(16) . . ? C3F C4F H4F 120.6 . . ? C5F C4F H4F 120.6 . . ? C6F C5F C4F 118.0(15) . . ? C6F C5F H5F 121.0 . . ? C4F C5F H5F 121.0 . . ? C1F C6F C5F 122.3(13) . . ? C1F C6F H6F 118.9 . . ? C5F C6F H6F 118.9 . . ? C2G C1G C6G 119.1(13) . . ? C2G C1G P3 125.1(11) . . ? C6G C1G P3 115.8(11) . . ? C1G C2G C3G 119.4(17) . . ? C1G C2G H2G 120.3 . . ? C3G C2G H2G 120.3 . . ? C4G C3G C2G 124(2) . . ? C4G C3G H3G 118.1 . . ? C2G C3G H3G 118.1 . . ? C3G C4G C5G 118.1(18) . . ? C3G C4G H4G 120.9 . . ? C5G C4G H4G 120.9 . . ? C4G C5G C6G 122.7(18) . . ? C4G C5G H5G 118.7 . . ? C6G C5G H5G 118.7 . . ? C1G C6G C5G 116.9(16) . . ? C1G C6G H6G 121.5 . . ? C5G C6G H6G 121.5 . . ? C2H C1H C6H 118.4(11) . . ? C2H C1H P3 122.4(9) . . ? C6H C1H P3 119.2(10) . . ? C1H C2H C3H 121.4(13) . . ? C1H C2H H2H 119.3 . . ? C3H C2H H2H 119.3 . . ? C4H C3H C2H 120.6(14) . . ? C4H C3H H3H 119.7 . . ? C2H C3H H3H 119.7 . . ? C5H C4H C3H 118.1(14) . . ? C5H C4H H4H 121.0 . . ? C3H C4H H4H 121.0 . . ? C4H C5H C6H 122.7(14) . . ? C4H C5H H5H 118.7 . . ? C6H C5H H5H 118.7 . . ? C1H C6H C5H 118.8(14) . . ? C1H C6H H6H 120.6 . . ? C5H C6H H6H 120.6 . . ? C2I C1I C6I 117.3(12) . . ? C2I C1I P3 123.8(10) . . ? C6I C1I P3 119.0(9) . . ? C1I C2I C3I 119.2(14) . . ? C1I C2I H2I 120.4 . . ? C3I C2I H2I 120.4 . . ? C4I C3I C2I 122.8(15) . . ? C4I C3I H3I 118.6 . . ? C2I C3I H3I 118.6 . . ? C3I C4I C5I 119.5(16) . . ? C3I C4I H4I 120.3 . . ? C5I C4I H4I 120.3 . . ? C6I C5I C4I 118.7(15) . . ? C6I C5I H5I 120.7 . . ? C4I C5I H5I 120.7 . . ? C5I C6I C1I 122.5(13) . . ? C5I C6I H6I 118.7 . . ? C1I C6I H6I 118.7 . . ? C6J C1J C2J 118.9(12) . . ? C6J C1J P4 125.3(11) . . ? C2J C1J P4 115.7(9) . . ? C3J C2J C1J 118.7(13) . . ? C3J C2J H2J 120.6 . . ? C1J C2J H2J 120.6 . . ? C2J C3J C4J 118.9(14) . . ? C2J C3J H3J 120.6 . . ? C4J C3J H3J 120.6 . . ? C5J C4J C3J 123.4(16) . . ? C5J C4J H4J 118.3 . . ? C3J C4J H4J 118.3 . . ? C4J C5J C6J 120.2(16) . . ? C4J C5J H5J 119.9 . . ? C6J C5J H5J 119.9 . . ? C5J C6J C1J 119.8(15) . . ? C5J C6J H6J 120.1 . . ? C1J C6J H6J 120.1 . . ? C6K C1K C2K 118.2(11) . . ? C6K C1K P4 119.5(9) . . ? C2K C1K P4 122.3(10) . . ? C3K C2K C1K 121.0(13) . . ? C3K C2K H2K 119.5 . . ? C1K C2K H2K 119.5 . . ? C4K C3K C2K 121.1(13) . . ? C4K C3K H3K 119.5 . . ? C2K C3K H3K 119.5 . . ? C3K C4K C5K 118.0(12) . . ? C3K C4K H4K 121.0 . . ? C5K C4K H4K 121.0 . . ? C6K C5K C4K 120.0(13) . . ? C6K C5K H5K 120.0 . . ? C4K C5K H5K 120.0 . . ? C1K C6K C5K 121.7(13) . . ? C1K C6K H6K 119.2 . . ? C5K C6K H6K 119.2 . . ? C6L C1L C2L 117.2(12) . . ? C6L C1L P4 120.1(9) . . ? C2L C1L P4 122.7(10) . . ? C3L C2L C1L 121.5(13) . . ? C3L C2L H2L 119.3 . . ? C1L C2L H2L 119.3 . . ? C4L C3L C2L 120.8(15) . . ? C4L C3L H3L 119.6 . . ? C2L C3L H3L 119.6 . . ? C3L C4L C5L 120.0(15) . . ? C3L C4L H4L 120.0 . . ? C5L C4L H4L 120.0 . . ? C4L C5L C6L 119.2(15) . . ? C4L C5L H5L 120.4 . . ? C6L C5L H5L 120.4 . . ? C1L C6L C5L 121.0(13) . . ? C1L C6L H6L 119.5 . . ? C5L C6L H6L 119.5 . . ? F1 P5 F6 88.3(10) . . ? F1 P5 F3 170.4(10) . . ? F6 P5 F3 96.2(10) . . ? F1 P5 F2 96.6(9) . . ? F6 P5 F2 86.6(10) . . ? F3 P5 F2 92.1(9) . . ? F1 P5 F5 90.6(10) . . ? F6 P5 F5 177.0(11) . . ? F3 P5 F5 85.3(10) . . ? F2 P5 F5 90.8(10) . . ? F1 P5 F4 84.7(8) . . ? F6 P5 F4 94.3(10) . . ? F3 P5 F4 86.5(9) . . ? F2 P5 F4 178.5(8) . . ? F5 P5 F4 88.3(9) . . ? F9 P6 F11 92.8(10) . . ? F9 P6 F7 175.7(14) . . ? F11 P6 F7 91.2(10) . . ? F9 P6 F12 91.8(14) . . ? F11 P6 F12 175.3(14) . . ? F7 P6 F12 84.1(13) . . ? F9 P6 F10 89.2(9) . . ? F11 P6 F10 91.4(15) . . ? F7 P6 F10 89.3(9) . . ? F12 P6 F10 88.9(10) . . ? F9 P6 F8 92.0(9) . . ? F11 P6 F8 91.1(15) . . ? F7 P6 F8 89.4(9) . . ? F12 P6 F8 88.6(10) . . ? F10 P6 F8 177.2(14) . . ? F11B P6B F12B 177.9(12) . . ? F11B P6B F9B 90.4(9) . . ? F12B P6B F9B 89.6(9) . . ? F11B P6B F8B 92.1(9) . . ? F12B P6B F8B 90.0(9) . . ? F9B P6B F8B 96.7(18) . . ? F11B P6B F10B 90.1(9) . . ? F12B P6B F10B 89.9(9) . . ? F9B P6B F10B 179.0(18) . . ? F8B P6B F10B 82.5(17) . . ? F11B P6B F7B 89.0(9) . . ? F12B P6B F7B 88.9(9) . . ? F9B P6B F7B 82.6(15) . . ? F8B P6B F7B 178.7(15) . . ? F10B P6B F7B 98.2(16) . . ? Cl1B C1S Cl1A 112.2(15) . . ? Cl1B C1S H1S1 109.2 . . ? Cl1A C1S H1S1 109.2 . . ? Cl1B C1S H1S2 109.2 . . ? Cl1A C1S H1S2 109.2 . . ? H1S1 C1S H1S2 107.9 . . ? Cl2B C2S Cl2A 98.4(14) . . ? Cl2B C2S H2S1 112.1 . . ? Cl2A C2S H2S1 112.1 . . ? Cl2B C2S H2S2 112.1 . . ? Cl2A C2S H2S2 112.1 . . ? H2S1 C2S H2S2 109.7 . . ? Cl3B C3S Cl3C 95.9(14) . . ? Cl3B C3S Cl3A 100.4(15) . . ? Cl3C C3S Cl3A 96.9(14) . . ? Cl3B C3S H3S 119.6 . . ? Cl3C C3S H3S 119.6 . . ? Cl3A C3S H3S 119.6 . . ? Cl4B C4S Cl4A 96.7(17) . . ? Cl4B C4S H4S1 112.4 . . ? Cl4A C4S H4S1 112.4 . . ? Cl4B C4S H4S2 112.4 . . ? Cl4A C4S H4S2 112.4 . . ? H4S1 C4S H4S2 110.0 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.027 _refine_diff_density_min -0.773 _refine_diff_density_rms 0.146 # Attachment '14.cif' data_8419a _database_code_depnum_ccdc_archive 'CCDC 745469' #TrackingRef '14.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C77 H72 Cl6 F12 N6 P6 Pt2 S2' _chemical_formula_weight 2162.23 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' _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 15.0153(6) _cell_length_b 18.1522(7) _cell_length_c 30.9695(12) _cell_angle_alpha 90.00 _cell_angle_beta 93.8250(10) _cell_angle_gamma 90.00 _cell_volume 8422.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 8100 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 24.67 _exptl_crystal_description PLATE _exptl_crystal_colour YELLOW _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas 'Not Measured' _exptl_crystal_density_diffrn 1.705 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4256 _exptl_absorpt_coefficient_mu 3.745 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.1791 _exptl_absorpt_correction_T_max 0.8065 _exptl_absorpt_process_details 'Sadabs, (Sheldrick 2001)' _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 59232 _diffrn_reflns_av_R_equivalents 0.0649 _diffrn_reflns_av_sigmaI/netI 0.0761 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 1.73 _diffrn_reflns_theta_max 27.50 _reflns_number_total 19344 _reflns_number_gt 13067 _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. The solvent CH2Cl2 with the restrains as C-Cl 1.75(2), Cl-Cl 2.8. ; _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^)+(0.0588P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19344 _refine_ls_number_parameters 1029 _refine_ls_number_restraints 17 _refine_ls_R_factor_all 0.0831 _refine_ls_R_factor_gt 0.0490 _refine_ls_wR_factor_ref 0.1262 _refine_ls_wR_factor_gt 0.1119 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.011 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.746244(14) 0.734670(12) 0.583715(7) 0.02638(7) Uani 1 1 d . . . Pt2 Pt 0.558208(14) 0.739262(12) 0.636244(7) 0.02664(7) Uani 1 1 d . . . P1 P 0.78898(10) 0.80108(8) 0.52640(5) 0.0322(3) Uani 1 1 d . . . P2 P 0.88277(10) 0.70005(8) 0.61481(5) 0.0332(4) Uani 1 1 d . . . P3 P 0.45352(10) 0.82990(8) 0.62608(5) 0.0298(3) Uani 1 1 d . . . P4 P 0.53044(10) 0.70776(9) 0.70591(5) 0.0334(3) Uani 1 1 d . . . S1 S 0.68198(9) 0.65970(7) 0.63565(5) 0.0292(3) Uani 1 1 d . . . S2 S 0.59690(10) 0.76110(8) 0.56578(5) 0.0312(3) Uani 1 1 d . . . N1 N 0.5895(4) 0.4560(3) 0.6004(2) 0.0565(17) Uani 1 1 d . . . N2 N 0.5380(4) 0.3765(3) 0.55479(19) 0.0496(15) Uani 1 1 d . . . C1 C 0.6490(4) 0.5809(3) 0.6007(2) 0.0434(16) Uani 1 1 d . . . H1A H 0.6113 0.5980 0.5756 0.052 Uiso 1 1 calc R . . H1B H 0.7022 0.5576 0.5901 0.052 Uiso 1 1 calc R . . C2 C 0.5998(6) 0.5273(4) 0.6253(3) 0.066(2) Uani 1 1 d . . . H2A H 0.5408 0.5470 0.6306 0.080 Uiso 1 1 calc R . . H2B H 0.6321 0.5182 0.6534 0.080 Uiso 1 1 calc R . . C3 C 0.5311(6) 0.4450(4) 0.5676(3) 0.061(2) Uani 1 1 d . . . H3 H 0.4912 0.4803 0.5554 0.074 Uiso 1 1 calc R . . C4 C 0.6374(5) 0.3920(4) 0.6082(3) 0.060(2) Uani 1 1 d . . . H4 H 0.6841 0.3848 0.6295 0.072 Uiso 1 1 calc R . . C5 C 0.6050(5) 0.3428(4) 0.5798(2) 0.0511(18) Uani 1 1 d . . . H5 H 0.6244 0.2938 0.5773 0.061 Uiso 1 1 calc R . . C6 C 0.4856(5) 0.3437(4) 0.5182(3) 0.064(2) Uani 1 1 d . . . H6A H 0.4235 0.3578 0.5193 0.096 Uiso 1 1 calc R . . H6B H 0.4906 0.2905 0.5196 0.096 Uiso 1 1 calc R . . H6C H 0.5079 0.3611 0.4913 0.096 Uiso 1 1 calc R . . C1A C 0.7007(4) 0.8145(4) 0.4829(2) 0.0491(18) Uani 1 1 d . . . C2A C 0.6366(5) 0.8686(5) 0.4879(3) 0.073(3) Uani 1 1 d . . . H2A1 H 0.6399 0.8993 0.5124 0.088 Uiso 1 1 calc R . . C3A C 0.5681(7) 0.8764(7) 0.4562(5) 0.106(5) Uani 1 1 d . . . H3A H 0.5250 0.9133 0.4593 0.128 Uiso 1 1 calc R . . C4A C 0.5613(9) 0.8329(10) 0.4211(5) 0.143(8) Uani 1 1 d . . . H4A H 0.5132 0.8384 0.4003 0.172 Uiso 1 1 calc R . . C5A C 0.6256(8) 0.7798(9) 0.4158(4) 0.119(5) Uani 1 1 d . . . H5A H 0.6223 0.7503 0.3908 0.143 Uiso 1 1 calc R . . C6A C 0.6951(6) 0.7698(6) 0.4471(3) 0.084(3) Uani 1 1 d . . . H6A1 H 0.7379 0.7328 0.4439 0.101 Uiso 1 1 calc R . . C1B C 0.8262(4) 0.8957(3) 0.5373(2) 0.0376(15) Uani 1 1 d . . . C2B C 0.8459(5) 0.9374(3) 0.5034(2) 0.0496(18) Uani 1 1 d . . . H2X H 0.8406 0.9181 0.4751 0.060 Uiso 1 1 calc R . . C3B C 0.8731(6) 1.0064(5) 0.5103(4) 0.087(3) Uani 1 1 d . . . H3B H 0.8893 1.0346 0.4866 0.104 Uiso 1 1 calc R . . C4B C 0.8785(6) 1.0379(4) 0.5504(4) 0.087(3) Uani 1 1 d . . . H4B H 0.8979 1.0869 0.5541 0.104 Uiso 1 1 calc R . . C5B C 0.8553(6) 0.9974(4) 0.5852(3) 0.076(3) Uani 1 1 d . . . H5B H 0.8571 1.0180 0.6131 0.091 Uiso 1 1 calc R . . C6B C 0.8287(5) 0.9242(4) 0.5779(2) 0.0526(19) Uani 1 1 d . . . H6B1 H 0.8125 0.8948 0.6011 0.063 Uiso 1 1 calc R . . N3 N 0.9388(4) 0.7948(4) 0.4770(2) 0.0665(18) Uani 1 1 d . . . C1C C 0.8748(4) 0.7559(3) 0.4967(2) 0.0350(14) Uani 1 1 d . . . C2C C 0.8680(5) 0.6807(4) 0.4921(2) 0.0488(17) Uani 1 1 d . . . H2C H 0.8242 0.6547 0.5062 0.059 Uiso 1 1 calc R . . C3C C 0.9261(6) 0.6431(4) 0.4667(3) 0.075(3) Uani 1 1 d . . . H3C H 0.9225 0.5916 0.4636 0.090 Uiso 1 1 calc R . . C4C C 0.9886(6) 0.6827(5) 0.4462(3) 0.076(3) Uani 1 1 d . . . H4C H 1.0267 0.6583 0.4280 0.091 Uiso 1 1 calc R . . C5C C 0.9961(6) 0.7560(5) 0.4518(3) 0.074(3) Uani 1 1 d . . . H5C H 1.0411 0.7816 0.4384 0.088 Uiso 1 1 calc R . . N4 N 0.9856(3) 0.8064(3) 0.5900(2) 0.0511(15) Uani 1 1 d . . . C1D C 0.9841(4) 0.7320(4) 0.5908(2) 0.0391(15) Uani 1 1 d . . . C2D C 1.0502(5) 0.6911(4) 0.5743(2) 0.0528(19) Uani 1 1 d . . . H2D H 1.0490 0.6394 0.5758 0.063 Uiso 1 1 calc R . . C3D C 1.1187(5) 0.7266(5) 0.5554(3) 0.066(2) Uani 1 1 d . . . H3D H 1.1639 0.6991 0.5434 0.079 Uiso 1 1 calc R . . C4D C 1.1210(4) 0.8010(5) 0.5540(3) 0.062(2) Uani 1 1 d . . . H4D H 1.1672 0.8257 0.5410 0.074 Uiso 1 1 calc R . . C5D C 1.0541(5) 0.8395(4) 0.5723(2) 0.058(2) Uani 1 1 d . . . H5D H 1.0566 0.8912 0.5723 0.070 Uiso 1 1 calc R . . C1E C 0.8884(4) 0.5998(3) 0.6179(2) 0.0374(15) Uani 1 1 d . . . C2E C 0.8948(4) 0.5602(4) 0.5806(2) 0.0482(17) Uani 1 1 d . . . H2E H 0.9042 0.5847 0.5546 0.058 Uiso 1 1 calc R . . C3E C 0.8874(6) 0.4851(4) 0.5810(3) 0.070(2) Uani 1 1 d . . . H3E H 0.8919 0.4586 0.5551 0.083 Uiso 1 1 calc R . . C4E C 0.8739(6) 0.4483(5) 0.6178(3) 0.081(3) Uani 1 1 d . . . H4E H 0.8689 0.3967 0.6174 0.098 Uiso 1 1 calc R . . C5E C 0.8672(5) 0.4867(4) 0.6566(3) 0.068(2) Uani 1 1 d . . . H5E H 0.8573 0.4612 0.6823 0.081 Uiso 1 1 calc R . . C6E C 0.8753(4) 0.5629(4) 0.6566(2) 0.0478(17) Uani 1 1 d . . . H6E H 0.8721 0.5895 0.6825 0.057 Uiso 1 1 calc R . . C1F C 0.4031(4) 0.8357(3) 0.57086(19) 0.0322(13) Uani 1 1 d . . . C2F C 0.3902(5) 0.9032(4) 0.5501(2) 0.0461(17) Uani 1 1 d . . . H2F H 0.4099 0.9471 0.5638 0.055 Uiso 1 1 calc R . . C3F C 0.3478(5) 0.9047(4) 0.5087(3) 0.060(2) Uani 1 1 d . . . H3F H 0.3388 0.9501 0.4944 0.072 Uiso 1 1 calc R . . C4F C 0.3190(4) 0.8404(4) 0.4884(2) 0.0485(18) Uani 1 1 d . . . H4F H 0.2910 0.8421 0.4604 0.058 Uiso 1 1 calc R . . C5F C 0.3308(4) 0.7750(4) 0.5090(2) 0.0416(16) Uani 1 1 d . . . H5F H 0.3104 0.7314 0.4953 0.050 Uiso 1 1 calc R . . C6F C 0.3731(4) 0.7721(3) 0.5501(2) 0.0397(15) Uani 1 1 d . . . H6F H 0.3815 0.7263 0.5640 0.048 Uiso 1 1 calc R . . C1G C 0.9034(5) 0.7309(4) 0.6704(2) 0.0472(17) Uani 1 1 d . . . C2G C 0.9818(5) 0.7075(5) 0.6934(3) 0.063(2) Uani 1 1 d . . . H2G H 1.0225 0.6771 0.6800 0.075 Uiso 1 1 calc R . . C3G C 0.9992(7) 0.7296(6) 0.7363(3) 0.086(3) Uani 1 1 d . . . H3G H 1.0521 0.7146 0.7518 0.103 Uiso 1 1 calc R . . C4G C 0.9385(8) 0.7736(6) 0.7559(3) 0.088(3) Uani 1 1 d . . . H4G H 0.9505 0.7883 0.7848 0.105 Uiso 1 1 calc R . . C5G C 0.8617(7) 0.7961(5) 0.7341(3) 0.081(3) Uani 1 1 d . . . H5G H 0.8205 0.8253 0.7479 0.097 Uiso 1 1 calc R . . C6G C 0.8445(6) 0.7751(4) 0.6906(3) 0.058(2) Uani 1 1 d . . . H6G H 0.7921 0.7914 0.6752 0.070 Uiso 1 1 calc R . . N5 N 0.3754(4) 0.8245(3) 0.70099(18) 0.0438(13) Uani 1 1 d . . . C1I C 0.3564(4) 0.8263(3) 0.6586(2) 0.0331(13) Uani 1 1 d . . . C5I C 0.3086(5) 0.8185(4) 0.7271(2) 0.0477(17) Uani 1 1 d . . . H5I H 0.3228 0.8173 0.7571 0.057 Uiso 1 1 calc R . . C4I C 0.2223(5) 0.8141(4) 0.7129(3) 0.060(2) Uani 1 1 d . . . H4I H 0.1774 0.8093 0.7325 0.072 Uiso 1 1 calc R . . C3I C 0.2015(5) 0.8167(6) 0.6699(3) 0.090(3) Uani 1 1 d . . . H3I H 0.1415 0.8147 0.6591 0.108 Uiso 1 1 calc R . . C2I C 0.2693(5) 0.8223(5) 0.6416(3) 0.071(3) Uani 1 1 d . . . H2I H 0.2561 0.8233 0.6115 0.085 Uiso 1 1 calc R . . N6 N 0.3918(4) 0.6484(3) 0.7482(2) 0.0550(16) Uani 1 1 d . . . C1J C 0.4218(4) 0.6636(3) 0.7088(2) 0.0379(15) Uani 1 1 d . . . C2J C 0.3755(4) 0.6423(4) 0.6709(2) 0.0476(17) Uani 1 1 d . . . H2J H 0.3987 0.6525 0.6441 0.057 Uiso 1 1 calc R . . C3J C 0.2949(5) 0.6059(4) 0.6723(3) 0.066(2) Uani 1 1 d . . . H3J H 0.2630 0.5906 0.6467 0.080 Uiso 1 1 calc R . . C4J C 0.2624(5) 0.5925(5) 0.7124(3) 0.069(2) Uani 1 1 d . . . H4J H 0.2071 0.5688 0.7145 0.083 Uiso 1 1 calc R . . C5J C 0.3117(5) 0.6142(4) 0.7490(3) 0.060(2) Uani 1 1 d . . . H5J H 0.2889 0.6048 0.7760 0.072 Uiso 1 1 calc R . . C1K C 0.5448(4) 0.7813(3) 0.7464(2) 0.0368(14) Uani 1 1 d . . . C2K C 0.5906(5) 0.8444(4) 0.7354(2) 0.0501(18) Uani 1 1 d . . . H2K H 0.6125 0.8486 0.7078 0.060 Uiso 1 1 calc R . . C3K C 0.6042(5) 0.9012(4) 0.7651(3) 0.063(2) Uani 1 1 d . . . H3K H 0.6355 0.9437 0.7575 0.076 Uiso 1 1 calc R . . C4K C 0.5729(6) 0.8957(5) 0.8044(3) 0.076(3) Uani 1 1 d . . . H4K H 0.5809 0.9345 0.8244 0.091 Uiso 1 1 calc R . . C5K C 0.5286(6) 0.8323(5) 0.8152(3) 0.071(2) Uani 1 1 d . . . H5K H 0.5073 0.8278 0.8429 0.085 Uiso 1 1 calc R . . C6K C 0.5152(5) 0.7755(4) 0.7861(2) 0.0466(17) Uani 1 1 d . . . H6K H 0.4853 0.7327 0.7941 0.056 Uiso 1 1 calc R . . C1L C 0.6046(4) 0.6369(4) 0.7297(2) 0.0394(15) Uani 1 1 d . . . C2L C 0.6888(5) 0.6562(4) 0.7468(2) 0.0559(19) Uani 1 1 d . . . H2L H 0.7054 0.7061 0.7483 0.067 Uiso 1 1 calc R . . C3L C 0.7491(5) 0.6024(6) 0.7617(3) 0.075(3) Uani 1 1 d . . . H3L H 0.8066 0.6160 0.7726 0.090 Uiso 1 1 calc R . . C4L C 0.7249(7) 0.5297(5) 0.7604(3) 0.077(3) Uani 1 1 d . . . H4L H 0.7655 0.4934 0.7709 0.093 Uiso 1 1 calc R . . C5L C 0.6431(7) 0.5104(5) 0.7443(3) 0.075(3) Uani 1 1 d . . . H5L H 0.6265 0.4605 0.7436 0.090 Uiso 1 1 calc R . . C6L C 0.5822(5) 0.5637(4) 0.7286(2) 0.056(2) Uani 1 1 d . . . H6L H 0.5254 0.5492 0.7171 0.068 Uiso 1 1 calc R . . C1H C 0.5018(4) 0.9209(3) 0.63730(19) 0.0325(13) Uani 1 1 d . . . C2H C 0.5848(5) 0.9368(4) 0.6227(3) 0.0542(19) Uani 1 1 d . . . H2H H 0.6164 0.9008 0.6082 0.065 Uiso 1 1 calc R . . C3H C 0.6211(5) 1.0069(4) 0.6299(3) 0.057(2) Uani 1 1 d . . . H3H H 0.6771 1.0180 0.6197 0.069 Uiso 1 1 calc R . . C4H C 0.5769(5) 1.0595(4) 0.6515(2) 0.0521(19) Uani 1 1 d . . . H4H H 0.6025 1.1063 0.6567 0.063 Uiso 1 1 calc R . . C5H C 0.4953(6) 1.0432(4) 0.6655(2) 0.059(2) Uani 1 1 d . . . H5H H 0.4642 1.0795 0.6801 0.071 Uiso 1 1 calc R . . C6H C 0.4563(4) 0.9735(3) 0.6588(2) 0.0423(16) Uani 1 1 d . . . H6H H 0.4000 0.9630 0.6689 0.051 Uiso 1 1 calc R . . P5 P 0.19288(16) 0.72596(12) 0.85254(8) 0.0627(6) Uani 1 1 d . . . F1 F 0.2942(5) 0.7149(5) 0.8533(3) 0.188(4) Uani 1 1 d . . . F2 F 0.2087(6) 0.8030(4) 0.8306(2) 0.139(3) Uani 1 1 d . . . F3 F 0.0940(5) 0.7436(5) 0.8513(3) 0.178(4) Uani 1 1 d . . . F4 F 0.1855(10) 0.6541(4) 0.8747(3) 0.264(7) Uani 1 1 d . . . F5 F 0.1788(4) 0.6893(4) 0.80641(19) 0.121(2) Uani 1 1 d . . . F6 F 0.2067(4) 0.7667(3) 0.89782(17) 0.0939(18) Uani 1 1 d . . . P6 P 0.70619(17) 0.46996(12) 0.46366(8) 0.0683(6) Uani 1 1 d . . . F7 F 0.7759(6) 0.4454(6) 0.4346(3) 0.219(5) Uani 1 1 d . . . F8 F 0.6779(4) 0.5330(4) 0.4308(2) 0.133(3) Uani 1 1 d . . . F9 F 0.6320(6) 0.4953(5) 0.4929(2) 0.166(4) Uani 1 1 d . . . F10 F 0.7314(4) 0.4065(3) 0.4970(2) 0.121(2) Uani 1 1 d . . . F11 F 0.7710(7) 0.5178(5) 0.4887(3) 0.215(5) Uani 1 1 d . . . F12 F 0.6346(6) 0.4230(4) 0.4391(3) 0.185(4) Uani 1 1 d . . . C1S C 0.8053(11) 0.5904(9) 0.3525(7) 0.213(10) Uani 1 1 d . . . H11 H 0.7884 0.5761 0.3814 0.256 Uiso 1 1 calc R . . H12 H 0.7605 0.5691 0.3316 0.256 Uiso 1 1 calc R . . Cl1A Cl 0.7951(3) 0.6869(3) 0.34880(14) 0.195(2) Uani 1 1 d . . . Cl1B Cl 0.8946(3) 0.5530(4) 0.3453(2) 0.226(3) Uani 1 1 d . . . C2S C 0.8050(10) 0.9015(8) 0.3841(5) 0.151(6) Uani 1 1 d . . . H21 H 0.7989 0.8820 0.4132 0.181 Uiso 1 1 calc R . . H22 H 0.7595 0.8786 0.3643 0.181 Uiso 1 1 calc R . . Cl2A Cl 0.9100(4) 0.8837(3) 0.36758(17) 0.219(2) Uani 1 1 d . . . Cl2B Cl 0.7925(4) 0.9988(3) 0.38368(15) 0.1866(19) Uani 1 1 d . . . C3S C 0.946(4) 0.024(2) 0.6941(9) 0.16(3) Uani 0.297(7) 1 d PDU A 1 H31 H 0.8809 0.0273 0.6915 0.192 Uiso 0.297(7) 1 calc PR A 1 H32 H 0.9716 0.0635 0.6772 0.192 Uiso 0.297(7) 1 calc PR A 1 Cl3A Cl 0.9878(12) 0.0249(10) 0.7475(5) 0.175(8) Uani 0.297(7) 1 d PD A 1 Cl3B Cl 0.9836(19) -0.0618(11) 0.6793(7) 0.262(13) Uani 0.297(7) 1 d PD A 1 C4S C 0.9376(12) 0.0228(13) 0.7197(13) 0.233(15) Uani 0.703(7) 1 d PDU A 2 H41 H 0.9478 0.0635 0.6998 0.280 Uiso 0.703(7) 1 calc PR A 2 H42 H 0.9296 0.0444 0.7482 0.280 Uiso 0.703(7) 1 calc PR A 2 Cl4A Cl 1.0322(6) -0.0310(8) 0.7238(7) 0.356(9) Uani 0.703(7) 1 d PD A 2 Cl4C Cl 0.8391(3) -0.0206(3) 0.70216(16) 0.122(2) Uani 0.703(7) 1 d PD A 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 0.02426(12) 0.02619(12) 0.02915(13) 0.00175(9) 0.00529(9) -0.00096(8) Pt2 0.02503(12) 0.02843(12) 0.02690(13) 0.00150(9) 0.00506(9) -0.00139(9) P1 0.0304(8) 0.0320(8) 0.0348(9) 0.0060(7) 0.0073(7) 0.0000(6) P2 0.0286(8) 0.0333(8) 0.0377(9) 0.0039(7) 0.0028(7) -0.0008(6) P3 0.0280(8) 0.0313(8) 0.0306(8) -0.0005(6) 0.0054(7) -0.0017(6) P4 0.0339(8) 0.0357(8) 0.0312(9) 0.0031(7) 0.0069(7) 0.0000(7) S1 0.0312(7) 0.0257(7) 0.0310(8) 0.0014(6) 0.0054(6) 0.0003(6) S2 0.0266(7) 0.0356(7) 0.0317(8) 0.0030(6) 0.0056(6) -0.0002(6) N1 0.074(4) 0.039(3) 0.055(4) -0.001(3) -0.004(4) -0.015(3) N2 0.055(4) 0.047(3) 0.048(4) -0.007(3) 0.013(3) -0.011(3) C1 0.057(4) 0.036(4) 0.038(4) 0.001(3) 0.008(3) 0.001(3) C2 0.099(7) 0.047(4) 0.055(5) -0.002(4) 0.016(5) -0.020(4) C3 0.082(6) 0.043(4) 0.058(5) 0.003(4) 0.000(5) -0.008(4) C4 0.074(6) 0.045(4) 0.062(5) 0.005(4) 0.011(4) -0.002(4) C5 0.056(4) 0.042(4) 0.056(5) -0.004(3) 0.013(4) 0.003(3) C6 0.066(5) 0.067(5) 0.059(5) -0.013(4) -0.004(4) -0.005(4) C1A 0.029(3) 0.077(5) 0.041(4) 0.024(4) 0.000(3) -0.006(3) C2A 0.045(4) 0.073(6) 0.100(7) 0.053(5) 0.000(5) 0.001(4) C3A 0.067(7) 0.108(9) 0.141(12) 0.079(9) -0.019(8) -0.004(6) C4A 0.076(9) 0.220(19) 0.128(13) 0.111(13) -0.039(10) -0.037(10) C5A 0.088(9) 0.197(14) 0.068(8) 0.014(8) -0.021(7) -0.048(9) C6A 0.058(6) 0.146(9) 0.047(5) 0.009(6) -0.017(4) -0.020(5) C1B 0.033(3) 0.030(3) 0.052(4) 0.001(3) 0.017(3) 0.006(3) C2B 0.071(5) 0.032(3) 0.049(4) 0.013(3) 0.027(4) 0.004(3) C3B 0.102(8) 0.053(6) 0.112(8) 0.022(5) 0.056(7) -0.001(5) C4B 0.068(6) 0.030(4) 0.165(11) 0.013(6) 0.024(7) -0.016(4) C5B 0.086(6) 0.046(5) 0.094(7) -0.021(5) -0.002(6) -0.005(4) C6B 0.066(5) 0.034(4) 0.059(5) -0.006(3) 0.014(4) -0.001(3) N3 0.069(4) 0.064(4) 0.070(5) 0.004(4) 0.026(4) -0.001(3) C1C 0.039(3) 0.035(3) 0.032(3) 0.006(3) 0.011(3) 0.000(3) C2C 0.061(5) 0.047(4) 0.040(4) 0.002(3) 0.018(4) -0.005(3) C3C 0.115(7) 0.048(5) 0.067(6) -0.004(4) 0.046(5) 0.009(5) C4C 0.086(6) 0.073(6) 0.075(6) -0.004(5) 0.052(5) 0.018(5) C5C 0.073(6) 0.064(6) 0.090(7) 0.000(5) 0.054(5) 0.003(4) N4 0.034(3) 0.050(4) 0.070(4) 0.015(3) 0.009(3) -0.003(3) C1D 0.021(3) 0.053(4) 0.043(4) 0.007(3) -0.001(3) -0.003(3) C2D 0.040(4) 0.052(4) 0.066(5) 0.001(4) 0.000(4) 0.004(3) C3D 0.033(4) 0.088(7) 0.079(6) 0.001(5) 0.020(4) -0.003(4) C4D 0.023(3) 0.087(6) 0.076(6) 0.018(5) 0.010(4) -0.007(4) C5D 0.041(4) 0.070(5) 0.064(5) 0.028(4) 0.006(4) -0.006(4) C1E 0.023(3) 0.038(3) 0.051(4) 0.006(3) 0.003(3) 0.003(2) C2E 0.041(4) 0.050(4) 0.054(5) 0.006(3) 0.009(3) 0.004(3) C3E 0.079(6) 0.049(5) 0.083(7) -0.011(4) 0.022(5) 0.010(4) C4E 0.090(7) 0.039(4) 0.119(9) 0.012(5) 0.038(6) 0.008(4) C5E 0.063(5) 0.053(5) 0.090(7) 0.027(5) 0.027(5) 0.011(4) C6E 0.037(4) 0.046(4) 0.062(5) 0.013(3) 0.007(3) 0.008(3) C1F 0.024(3) 0.040(3) 0.033(3) -0.002(3) 0.004(3) 0.002(2) C2F 0.056(4) 0.036(3) 0.044(4) 0.003(3) -0.010(4) -0.002(3) C3F 0.062(5) 0.051(4) 0.066(6) 0.016(4) -0.009(4) 0.011(4) C4F 0.037(4) 0.070(5) 0.037(4) -0.006(4) -0.007(3) 0.006(3) C5F 0.031(3) 0.052(4) 0.043(4) -0.013(3) 0.006(3) -0.002(3) C6F 0.038(4) 0.043(4) 0.038(4) -0.005(3) 0.004(3) 0.002(3) C1G 0.048(4) 0.050(4) 0.042(4) 0.007(3) -0.004(3) -0.013(3) C2G 0.054(5) 0.085(6) 0.048(5) 0.012(4) -0.005(4) -0.015(4) C3G 0.082(7) 0.122(9) 0.048(6) 0.028(6) -0.038(5) -0.033(6) C4G 0.091(8) 0.122(9) 0.048(6) -0.009(6) -0.011(6) -0.045(7) C5G 0.092(7) 0.091(7) 0.059(6) -0.027(5) 0.001(5) -0.029(6) C6G 0.069(5) 0.052(5) 0.053(5) -0.009(4) -0.003(4) -0.013(4) N5 0.042(3) 0.052(3) 0.038(3) 0.001(3) 0.010(3) 0.004(3) C1I 0.031(3) 0.034(3) 0.035(4) -0.005(3) 0.004(3) -0.001(2) C5I 0.052(4) 0.053(4) 0.039(4) 0.001(3) 0.011(4) -0.002(3) C4I 0.047(5) 0.079(6) 0.057(5) 0.003(4) 0.023(4) -0.005(4) C3I 0.027(4) 0.176(11) 0.068(6) 0.005(6) 0.002(4) -0.023(5) C2I 0.041(4) 0.129(8) 0.043(5) -0.008(5) 0.005(4) -0.014(5) N6 0.052(4) 0.059(4) 0.055(4) 0.012(3) 0.015(3) 0.006(3) C1J 0.039(4) 0.035(3) 0.042(4) 0.009(3) 0.016(3) 0.000(3) C2J 0.050(4) 0.055(4) 0.037(4) 0.002(3) 0.006(3) -0.013(3) C3J 0.060(5) 0.074(6) 0.065(6) 0.009(4) 0.003(4) -0.023(4) C4J 0.047(5) 0.074(6) 0.088(7) 0.023(5) 0.015(5) -0.010(4) C5J 0.057(5) 0.075(5) 0.050(5) 0.020(4) 0.021(4) -0.006(4) C1K 0.034(3) 0.045(4) 0.030(3) 0.000(3) -0.005(3) 0.007(3) C2K 0.053(4) 0.046(4) 0.049(5) 0.001(3) -0.013(4) -0.003(3) C3K 0.071(5) 0.057(5) 0.058(6) -0.009(4) -0.018(5) -0.006(4) C4K 0.095(7) 0.072(6) 0.058(6) -0.024(5) -0.012(5) 0.023(5) C5K 0.076(6) 0.103(7) 0.036(5) -0.005(5) 0.008(4) 0.027(5) C6K 0.048(4) 0.057(4) 0.034(4) -0.002(3) 0.003(3) 0.003(3) C1L 0.041(4) 0.047(4) 0.031(4) 0.010(3) 0.008(3) 0.004(3) C2L 0.060(5) 0.063(5) 0.044(5) 0.003(4) -0.004(4) 0.011(4) C3L 0.053(5) 0.115(8) 0.058(6) 0.022(5) 0.001(4) 0.024(5) C4L 0.082(7) 0.080(7) 0.072(6) 0.032(5) 0.019(5) 0.046(5) C5L 0.101(7) 0.053(5) 0.074(6) 0.017(4) 0.025(6) 0.032(5) C6L 0.062(5) 0.050(4) 0.058(5) 0.006(4) 0.006(4) 0.012(4) C1H 0.036(3) 0.028(3) 0.032(3) -0.002(2) -0.005(3) -0.001(2) C2H 0.047(4) 0.040(4) 0.077(6) -0.010(4) 0.008(4) -0.005(3) C3H 0.042(4) 0.046(4) 0.085(6) -0.001(4) 0.004(4) -0.014(3) C4H 0.064(5) 0.033(4) 0.057(5) 0.002(3) -0.012(4) -0.014(3) C5H 0.087(6) 0.036(4) 0.055(5) -0.013(3) 0.009(4) -0.008(4) C6H 0.041(4) 0.040(4) 0.047(4) -0.004(3) 0.013(3) -0.003(3) P5 0.0758(16) 0.0548(13) 0.0567(14) -0.0006(10) -0.0013(12) 0.0111(11) F1 0.115(6) 0.224(9) 0.218(10) -0.111(8) -0.034(6) 0.085(6) F2 0.225(8) 0.100(5) 0.096(5) 0.016(4) 0.033(5) -0.002(5) F3 0.067(4) 0.349(14) 0.119(7) -0.072(7) 0.009(4) -0.005(5) F4 0.528(19) 0.073(5) 0.170(8) 0.065(5) -0.126(10) -0.098(8) F5 0.130(5) 0.143(6) 0.086(4) -0.057(4) -0.011(4) 0.024(4) F6 0.121(5) 0.099(4) 0.061(3) -0.013(3) 0.002(3) -0.001(3) P6 0.0834(17) 0.0520(13) 0.0706(16) -0.0002(11) 0.0135(14) -0.0071(12) F7 0.194(9) 0.329(13) 0.142(7) 0.069(8) 0.085(7) 0.168(9) F8 0.127(5) 0.136(6) 0.139(6) 0.080(5) 0.031(4) 0.018(4) F9 0.202(8) 0.201(8) 0.103(5) 0.052(5) 0.059(5) 0.108(7) F10 0.142(5) 0.083(4) 0.141(6) 0.040(4) 0.028(4) 0.021(4) F11 0.265(11) 0.151(7) 0.212(10) 0.048(7) -0.106(9) -0.123(7) F12 0.236(9) 0.130(6) 0.181(8) -0.005(6) -0.057(7) -0.080(6) C1S 0.146(14) 0.158(16) 0.33(3) 0.074(16) -0.041(16) -0.084(12) Cl1A 0.205(5) 0.256(6) 0.129(3) -0.045(4) 0.060(3) -0.057(4) Cl1B 0.126(4) 0.286(7) 0.272(7) -0.075(5) 0.056(4) -0.045(4) C2S 0.165(13) 0.159(14) 0.131(12) 0.056(10) 0.021(10) -0.064(11) Cl2A 0.184(4) 0.299(7) 0.171(5) 0.065(4) -0.001(4) 0.067(4) Cl2B 0.236(5) 0.151(4) 0.165(4) -0.015(3) -0.043(4) 0.028(3) C3S 0.16(3) 0.17(3) 0.15(3) 0.020(18) -0.011(18) -0.002(18) Cl3A 0.156(14) 0.214(17) 0.143(13) -0.052(11) -0.086(11) 0.019(11) Cl3B 0.29(3) 0.19(2) 0.30(3) 0.009(18) -0.02(2) -0.084(19) C4S 0.24(2) 0.25(2) 0.22(2) -0.022(17) 0.017(18) 0.013(17) Cl4A 0.146(8) 0.340(18) 0.58(3) 0.073(19) -0.008(12) -0.051(9) Cl4C 0.134(4) 0.114(4) 0.119(4) -0.003(3) 0.027(3) 0.032(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P1 2.2731(16) . ? Pt1 P2 2.2937(15) . ? Pt1 S2 2.3240(15) . ? Pt1 S1 2.3616(14) . ? Pt2 P3 2.2828(15) . ? Pt2 P4 2.2970(16) . ? Pt2 S2 2.3293(15) . ? Pt2 S1 2.3547(14) . ? P1 C1C 1.827(6) . ? P1 C1B 1.831(6) . ? P1 C1A 1.842(7) . ? P2 C1G 1.817(7) . ? P2 C1E 1.824(6) . ? P2 C1D 1.832(6) . ? P3 C1F 1.827(6) . ? P3 C1H 1.828(6) . ? P3 C1I 1.828(6) . ? P4 C1J 1.825(6) . ? P4 C1L 1.826(6) . ? P4 C1K 1.833(6) . ? S1 C1 1.842(6) . ? N1 C3 1.311(9) . ? N1 C4 1.378(9) . ? N1 C2 1.509(9) . ? N2 C3 1.312(9) . ? N2 C5 1.373(9) . ? N2 C6 1.463(8) . ? C1 C2 1.467(9) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C3 H3 0.9400 . ? C4 C5 1.322(10) . ? C4 H4 0.9400 . ? C5 H5 0.9400 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 H6C 0.9700 . ? C1A C6A 1.370(12) . ? C1A C2A 1.391(11) . ? C2A C3A 1.381(12) . ? C2A H2A1 0.9400 . ? C3A C4A 1.342(19) . ? C3A H3A 0.9400 . ? C4A C5A 1.381(19) . ? C4A H4A 0.9400 . ? C5A C6A 1.390(13) . ? C5A H5A 0.9400 . ? C6A H6A1 0.9400 . ? C1B C2B 1.345(8) . ? C1B C6B 1.356(9) . ? C2B C3B 1.330(11) . ? C2B H2X 0.9400 . ? C3B C4B 1.365(13) . ? C3B H3B 0.9400 . ? C4B C5B 1.369(13) . ? C4B H4B 0.9400 . ? C5B C6B 1.401(10) . ? C5B H5B 0.9400 . ? C6B H6B1 0.9400 . ? N3 C1C 1.369(8) . ? N3 C5C 1.390(10) . ? C1C C2C 1.376(8) . ? C2C C3C 1.392(10) . ? C2C H2C 0.9400 . ? C3C C4C 1.372(11) . ? C3C H3C 0.9400 . ? C4C C5C 1.347(11) . ? C4C H4C 0.9400 . ? C5C H5C 0.9400 . ? N4 C5D 1.342(8) . ? N4 C1D 1.350(8) . ? C1D C2D 1.366(9) . ? C2D C3D 1.376(10) . ? C2D H2D 0.9400 . ? C3D C4D 1.350(12) . ? C3D H3D 0.9400 . ? C4D C5D 1.376(11) . ? C4D H4D 0.9400 . ? C5D H5D 0.9400 . ? C1E C2E 1.370(9) . ? C1E C6E 1.398(9) . ? C2E C3E 1.368(10) . ? C2E H2E 0.9400 . ? C3E C4E 1.348(12) . ? C3E H3E 0.9400 . ? C4E C5E 1.397(12) . ? C4E H4E 0.9400 . ? C5E C6E 1.389(10) . ? C5E H5E 0.9400 . ? C6E H6E 0.9400 . ? C1F C6F 1.383(8) . ? C1F C2F 1.391(8) . ? C2F C3F 1.392(10) . ? C2F H2F 0.9400 . ? C3F C4F 1.383(10) . ? C3F H3F 0.9400 . ? C4F C5F 1.352(9) . ? C4F H4F 0.9400 . ? C5F C6F 1.385(9) . ? C5F H5F 0.9400 . ? C6F H6F 0.9400 . ? C1G C6G 1.376(11) . ? C1G C2G 1.400(10) . ? C2G C3G 1.395(12) . ? C2G H2G 0.9400 . ? C3G C4G 1.383(14) . ? C3G H3G 0.9400 . ? C4G C5G 1.358(13) . ? C4G H4G 0.9400 . ? C5G C6G 1.407(11) . ? C5G H5G 0.9400 . ? C6G H6G 0.9400 . ? N5 C1I 1.325(8) . ? N5 C5I 1.334(8) . ? C1I C2I 1.379(9) . ? C5I C4I 1.343(9) . ? C5I H5I 0.9400 . ? C4I C3I 1.350(11) . ? C4I H4I 0.9400 . ? C3I C2I 1.392(11) . ? C3I H3I 0.9400 . ? C2I H2I 0.9400 . ? N6 C5J 1.355(9) . ? N6 C1J 1.358(8) . ? C1J C2J 1.380(9) . ? C2J C3J 1.381(9) . ? C2J H2J 0.9400 . ? C3J C4J 1.388(11) . ? C3J H3J 0.9400 . ? C4J C5J 1.369(11) . ? C4J H4J 0.9400 . ? C5J H5J 0.9400 . ? C1K C6K 1.341(9) . ? C1K C2K 1.391(9) . ? C2K C3K 1.387(10) . ? C2K H2K 0.9400 . ? C3K C4K 1.338(12) . ? C3K H3K 0.9400 . ? C4K C5K 1.382(12) . ? C4K H4K 0.9400 . ? C5K C6K 1.374(10) . ? C5K H5K 0.9400 . ? C6K H6K 0.9400 . ? C1L C6L 1.371(9) . ? C1L C2L 1.381(9) . ? C2L C3L 1.389(10) . ? C2L H2L 0.9400 . ? C3L C4L 1.369(12) . ? C3L H3L 0.9400 . ? C4L C5L 1.341(12) . ? C4L H4L 0.9400 . ? C5L C6L 1.395(10) . ? C5L H5L 0.9400 . ? C6L H6L 0.9400 . ? C1H C6H 1.371(8) . ? C1H C2H 1.384(9) . ? C2H C3H 1.397(9) . ? C2H H2H 0.9400 . ? C3H C4H 1.363(10) . ? C3H H3H 0.9400 . ? C4H C5H 1.359(10) . ? C4H H4H 0.9400 . ? C5H C6H 1.405(9) . ? C5H H5H 0.9400 . ? C6H H6H 0.9400 . ? P5 F4 1.482(7) . ? P5 F3 1.516(8) . ? P5 F1 1.534(8) . ? P5 F5 1.577(6) . ? P5 F2 1.581(7) . ? P5 F6 1.587(6) . ? P6 F11 1.484(7) . ? P6 F7 1.493(7) . ? P6 F12 1.533(7) . ? P6 F9 1.552(7) . ? P6 F8 1.570(6) . ? P6 F10 1.575(6) . ? C1S Cl1B 1.533(18) . ? C1S Cl1A 1.762(16) . ? C1S H11 0.9800 . ? C1S H12 0.9800 . ? C2S Cl2A 1.721(15) . ? C2S Cl2B 1.776(14) . ? C2S H21 0.9800 . ? C2S H22 0.9800 . ? C3S Cl3B 1.73(2) . ? C3S Cl3A 1.730(19) . ? C3S H31 0.9800 . ? C3S H32 0.9800 . ? C4S Cl4A 1.720(17) . ? C4S Cl4C 1.730(18) . ? C4S H41 0.9800 . ? C4S H42 0.9800 . ? 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 100.50(6) . . ? P1 Pt1 S2 91.27(5) . . ? P2 Pt1 S2 167.95(6) . . ? P1 Pt1 S1 170.69(5) . . ? P2 Pt1 S1 87.16(5) . . ? S2 Pt1 S1 81.38(5) . . ? P3 Pt2 P4 98.19(6) . . ? P3 Pt2 S2 87.75(5) . . ? P4 Pt2 S2 174.05(5) . . ? P3 Pt2 S1 167.84(5) . . ? P4 Pt2 S1 92.72(5) . . ? S2 Pt2 S1 81.42(5) . . ? C1C P1 C1B 107.3(3) . . ? C1C P1 C1A 100.8(3) . . ? C1B P1 C1A 101.9(3) . . ? C1C P1 Pt1 113.62(19) . . ? C1B P1 Pt1 116.9(2) . . ? C1A P1 Pt1 114.5(2) . . ? C1G P2 C1E 104.6(3) . . ? C1G P2 C1D 101.2(3) . . ? C1E P2 C1D 107.5(3) . . ? C1G P2 Pt1 113.9(2) . . ? C1E P2 Pt1 109.43(19) . . ? C1D P2 Pt1 119.0(2) . . ? C1F P3 C1H 105.1(3) . . ? C1F P3 C1I 102.8(3) . . ? C1H P3 C1I 104.4(3) . . ? C1F P3 Pt2 114.16(19) . . ? C1H P3 Pt2 111.38(19) . . ? C1I P3 Pt2 117.7(2) . . ? C1J P4 C1L 101.2(3) . . ? C1J P4 C1K 110.6(3) . . ? C1L P4 C1K 101.3(3) . . ? C1J P4 Pt2 112.0(2) . . ? C1L P4 Pt2 114.3(2) . . ? C1K P4 Pt2 116.1(2) . . ? C1 S1 Pt2 107.4(2) . . ? C1 S1 Pt1 98.8(2) . . ? Pt2 S1 Pt1 90.60(5) . . ? Pt1 S2 Pt2 92.18(5) . . ? C3 N1 C4 108.8(6) . . ? C3 N1 C2 124.5(7) . . ? C4 N1 C2 126.7(7) . . ? C3 N2 C5 108.7(6) . . ? C3 N2 C6 124.9(7) . . ? C5 N2 C6 126.3(6) . . ? C2 C1 S1 109.6(5) . . ? C2 C1 H1A 109.8 . . ? S1 C1 H1A 109.8 . . ? C2 C1 H1B 109.8 . . ? S1 C1 H1B 109.8 . . ? H1A C1 H1B 108.2 . . ? C1 C2 N1 109.9(6) . . ? C1 C2 H2A 109.7 . . ? N1 C2 H2A 109.7 . . ? C1 C2 H2B 109.7 . . ? N1 C2 H2B 109.7 . . ? H2A C2 H2B 108.2 . . ? N1 C3 N2 108.4(7) . . ? N1 C3 H3 125.8 . . ? N2 C3 H3 125.8 . . ? C5 C4 N1 106.8(7) . . ? C5 C4 H4 126.6 . . ? N1 C4 H4 126.6 . . ? C4 C5 N2 107.3(7) . . ? C4 C5 H5 126.4 . . ? N2 C5 H5 126.4 . . ? N2 C6 H6A 109.5 . . ? N2 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? N2 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C6A C1A C2A 120.2(8) . . ? C6A C1A P1 121.0(6) . . ? C2A C1A P1 118.8(7) . . ? C3A C2A C1A 118.7(10) . . ? C3A C2A H2A1 120.6 . . ? C1A C2A H2A1 120.6 . . ? C4A C3A C2A 121.9(13) . . ? C4A C3A H3A 119.0 . . ? C2A C3A H3A 119.0 . . ? C3A C4A C5A 119.4(12) . . ? C3A C4A H4A 120.3 . . ? C5A C4A H4A 120.3 . . ? C4A C5A C6A 120.4(13) . . ? C4A C5A H5A 119.8 . . ? C6A C5A H5A 119.8 . . ? C1A C6A C5A 119.4(11) . . ? C1A C6A H6A1 120.3 . . ? C5A C6A H6A1 120.3 . . ? C2B C1B C6B 121.0(6) . . ? C2B C1B P1 117.7(5) . . ? C6B C1B P1 121.2(5) . . ? C3B C2B C1B 119.0(8) . . ? C3B C2B H2X 120.5 . . ? C1B C2B H2X 120.5 . . ? C2B C3B C4B 122.7(8) . . ? C2B C3B H3B 118.7 . . ? C4B C3B H3B 118.7 . . ? C3B C4B C5B 119.2(8) . . ? C3B C4B H4B 120.4 . . ? C5B C4B H4B 120.4 . . ? C4B C5B C6B 117.8(8) . . ? C4B C5B H5B 121.1 . . ? C6B C5B H5B 121.1 . . ? C1B C6B C5B 120.1(8) . . ? C1B C6B H6B1 120.0 . . ? C5B C6B H6B1 120.0 . . ? C1C N3 C5C 117.9(7) . . ? N3 C1C C2C 121.1(6) . . ? N3 C1C P1 122.2(5) . . ? C2C C1C P1 116.6(5) . . ? C1C C2C C3C 120.0(7) . . ? C1C C2C H2C 120.0 . . ? C3C C2C H2C 120.0 . . ? C4C C3C C2C 118.6(8) . . ? C4C C3C H3C 120.7 . . ? C2C C3C H3C 120.7 . . ? C5C C4C C3C 120.8(8) . . ? C5C C4C H4C 119.6 . . ? C3C C4C H4C 119.6 . . ? C4C C5C N3 121.6(8) . . ? C4C C5C H5C 119.2 . . ? N3 C5C H5C 119.2 . . ? C5D N4 C1D 118.0(6) . . ? N4 C1D C2D 121.6(6) . . ? N4 C1D P2 109.8(5) . . ? C2D C1D P2 128.6(5) . . ? C1D C2D C3D 119.1(7) . . ? C1D C2D H2D 120.5 . . ? C3D C2D H2D 120.5 . . ? C4D C3D C2D 120.2(7) . . ? C4D C3D H3D 119.9 . . ? C2D C3D H3D 119.9 . . ? C3D C4D C5D 118.3(7) . . ? C3D C4D H4D 120.9 . . ? C5D C4D H4D 120.9 . . ? N4 C5D C4D 122.8(8) . . ? N4 C5D H5D 118.6 . . ? C4D C5D H5D 118.6 . . ? C2E C1E C6E 119.5(6) . . ? C2E C1E P2 119.0(5) . . ? C6E C1E P2 121.0(5) . . ? C3E C2E C1E 120.4(7) . . ? C3E C2E H2E 119.8 . . ? C1E C2E H2E 119.8 . . ? C4E C3E C2E 121.1(8) . . ? C4E C3E H3E 119.4 . . ? C2E C3E H3E 119.4 . . ? C3E C4E C5E 120.3(8) . . ? C3E C4E H4E 119.9 . . ? C5E C4E H4E 119.9 . . ? C6E C5E C4E 119.0(8) . . ? C6E C5E H5E 120.5 . . ? C4E C5E H5E 120.5 . . ? C5E C6E C1E 119.7(7) . . ? C5E C6E H6E 120.2 . . ? C1E C6E H6E 120.2 . . ? C6F C1F C2F 119.3(6) . . ? C6F C1F P3 119.3(5) . . ? C2F C1F P3 121.3(5) . . ? C1F C2F C3F 119.0(6) . . ? C1F C2F H2F 120.5 . . ? C3F C2F H2F 120.5 . . ? C4F C3F C2F 120.8(7) . . ? C4F C3F H3F 119.6 . . ? C2F C3F H3F 119.6 . . ? C5F C4F C3F 120.0(7) . . ? C5F C4F H4F 120.0 . . ? C3F C4F H4F 120.0 . . ? C4F C5F C6F 120.3(6) . . ? C4F C5F H5F 119.9 . . ? C6F C5F H5F 119.9 . . ? C1F C6F C5F 120.7(6) . . ? C1F C6F H6F 119.6 . . ? C5F C6F H6F 119.6 . . ? C6G C1G C2G 119.3(7) . . ? C6G C1G P2 122.4(6) . . ? C2G C1G P2 118.2(6) . . ? C3G C2G C1G 119.7(9) . . ? C3G C2G H2G 120.2 . . ? C1G C2G H2G 120.2 . . ? C4G C3G C2G 119.8(9) . . ? C4G C3G H3G 120.1 . . ? C2G C3G H3G 120.1 . . ? C5G C4G C3G 121.2(9) . . ? C5G C4G H4G 119.4 . . ? C3G C4G H4G 119.4 . . ? C4G C5G C6G 119.4(10) . . ? C4G C5G H5G 120.3 . . ? C6G C5G H5G 120.3 . . ? C1G C6G C5G 120.7(8) . . ? C1G C6G H6G 119.7 . . ? C5G C6G H6G 119.7 . . ? C1I N5 C5I 118.8(6) . . ? N5 C1I C2I 121.0(6) . . ? N5 C1I P3 114.8(4) . . ? C2I C1I P3 124.2(5) . . ? N5 C5I C4I 123.7(7) . . ? N5 C5I H5I 118.2 . . ? C4I C5I H5I 118.2 . . ? C5I C4I C3I 118.4(7) . . ? C5I C4I H4I 120.8 . . ? C3I C4I H4I 120.8 . . ? C4I C3I C2I 119.6(7) . . ? C4I C3I H3I 120.2 . . ? C2I C3I H3I 120.2 . . ? C1I C2I C3I 118.5(7) . . ? C1I C2I H2I 120.7 . . ? C3I C2I H2I 120.7 . . ? C5J N6 C1J 117.2(7) . . ? N6 C1J C2J 122.0(6) . . ? N6 C1J P4 119.0(5) . . ? C2J C1J P4 118.9(5) . . ? C1J C2J C3J 120.0(7) . . ? C1J C2J H2J 120.0 . . ? C3J C2J H2J 120.0 . . ? C2J C3J C4J 118.3(8) . . ? C2J C3J H3J 120.8 . . ? C4J C3J H3J 120.8 . . ? C5J C4J C3J 119.1(7) . . ? C5J C4J H4J 120.4 . . ? C3J C4J H4J 120.4 . . ? N6 C5J C4J 123.3(7) . . ? N6 C5J H5J 118.4 . . ? C4J C5J H5J 118.4 . . ? C6K C1K C2K 119.2(6) . . ? C6K C1K P4 122.7(5) . . ? C2K C1K P4 118.1(5) . . ? C3K C2K C1K 120.3(7) . . ? C3K C2K H2K 119.8 . . ? C1K C2K H2K 119.8 . . ? C4K C3K C2K 120.1(8) . . ? C4K C3K H3K 119.9 . . ? C2K C3K H3K 119.9 . . ? C3K C4K C5K 119.1(8) . . ? C3K C4K H4K 120.5 . . ? C5K C4K H4K 120.5 . . ? C6K C5K C4K 121.2(8) . . ? C6K C5K H5K 119.4 . . ? C4K C5K H5K 119.4 . . ? C1K C6K C5K 120.0(7) . . ? C1K C6K H6K 120.0 . . ? C5K C6K H6K 120.0 . . ? C6L C1L C2L 118.2(6) . . ? C6L C1L P4 122.1(5) . . ? C2L C1L P4 119.5(5) . . ? C1L C2L C3L 120.5(8) . . ? C1L C2L H2L 119.8 . . ? C3L C2L H2L 119.8 . . ? C4L C3L C2L 120.2(8) . . ? C4L C3L H3L 119.9 . . ? C2L C3L H3L 119.9 . . ? C5L C4L C3L 119.7(8) . . ? C5L C4L H4L 120.1 . . ? C3L C4L H4L 120.1 . . ? C4L C5L C6L 120.8(8) . . ? C4L C5L H5L 119.6 . . ? C6L C5L H5L 119.6 . . ? C1L C6L C5L 120.6(8) . . ? C1L C6L H6L 119.7 . . ? C5L C6L H6L 119.7 . . ? C6H C1H C2H 120.1(6) . . ? C6H C1H P3 121.1(5) . . ? C2H C1H P3 118.7(5) . . ? C1H C2H C3H 119.2(7) . . ? C1H C2H H2H 120.4 . . ? C3H C2H H2H 120.4 . . ? C4H C3H C2H 121.3(7) . . ? C4H C3H H3H 119.4 . . ? C2H C3H H3H 119.4 . . ? C5H C4H C3H 118.8(6) . . ? C5H C4H H4H 120.6 . . ? C3H C4H H4H 120.6 . . ? C4H C5H C6H 121.7(7) . . ? C4H C5H H5H 119.2 . . ? C6H C5H H5H 119.2 . . ? C1H C6H C5H 118.8(7) . . ? C1H C6H H6H 120.6 . . ? C5H C6H H6H 120.6 . . ? F4 P5 F3 95.4(7) . . ? F4 P5 F1 89.0(7) . . ? F3 P5 F1 175.3(6) . . ? F4 P5 F5 92.3(5) . . ? F3 P5 F5 89.7(4) . . ? F1 P5 F5 91.8(4) . . ? F4 P5 F2 175.4(6) . . ? F3 P5 F2 88.6(5) . . ? F1 P5 F2 86.9(5) . . ? F5 P5 F2 89.9(4) . . ? F4 P5 F6 90.6(4) . . ? F3 P5 F6 89.7(4) . . ? F1 P5 F6 88.6(4) . . ? F5 P5 F6 177.1(4) . . ? F2 P5 F6 87.3(3) . . ? F11 P6 F7 91.6(6) . . ? F11 P6 F12 176.4(7) . . ? F7 P6 F12 91.8(6) . . ? F11 P6 F9 89.6(6) . . ? F7 P6 F9 178.6(6) . . ? F12 P6 F9 87.0(5) . . ? F11 P6 F8 93.0(4) . . ? F7 P6 F8 89.8(4) . . ? F12 P6 F8 86.2(4) . . ? F9 P6 F8 89.4(4) . . ? F11 P6 F10 88.0(4) . . ? F7 P6 F10 91.7(4) . . ? F12 P6 F10 92.7(4) . . ? F9 P6 F10 89.1(4) . . ? F8 P6 F10 178.2(4) . . ? Cl1B C1S Cl1A 120.3(9) . . ? Cl1B C1S H11 107.3 . . ? Cl1A C1S H11 107.3 . . ? Cl1B C1S H12 107.3 . . ? Cl1A C1S H12 107.3 . . ? H11 C1S H12 106.9 . . ? Cl2A C2S Cl2B 106.5(7) . . ? Cl2A C2S H21 110.4 . . ? Cl2B C2S H21 110.4 . . ? Cl2A C2S H22 110.4 . . ? Cl2B C2S H22 110.4 . . ? H21 C2S H22 108.6 . . ? Cl3B C3S Cl3A 99.1(13) . . ? Cl3B C3S H31 111.9 . . ? Cl3A C3S H31 111.9 . . ? Cl3B C3S H32 111.9 . . ? Cl3A C3S H32 111.9 . . ? H31 C3S H32 109.6 . . ? Cl4A C4S Cl4C 116.6(14) . . ? Cl4A C4S H41 108.1 . . ? Cl4C C4S H41 108.1 . . ? Cl4A C4S H42 108.1 . . ? Cl4C C4S H42 108.1 . . ? H41 C4S H42 107.3 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.690 _refine_diff_density_min -0.890 _refine_diff_density_rms 0.153 # Attachment '15.cif' data_8554a _database_code_depnum_ccdc_archive 'CCDC 745470' #TrackingRef '15.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C75 H74 F12 Fe2 N2 O3 P6 Pt2 S2' _chemical_formula_weight 2031.20 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' Fe Fe 0.3463 0.8444 '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 Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 25.0511(12) _cell_length_b 22.9820(11) _cell_length_c 27.2339(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 15679.2(13) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4639 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 20.16 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.718 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7968 _exptl_absorpt_coefficient_mu 4.172 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.3675 _exptl_absorpt_correction_T_max 0.6804 _exptl_absorpt_process_details 'Sadabs, (Sheldrick 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 69770 _diffrn_reflns_av_R_equivalents 0.1084 _diffrn_reflns_av_sigmaI/netI 0.0647 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 22.50 _reflns_number_total 10259 _reflns_number_gt 7767 _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. The data were collected upto theta = 55, however the high angle data were poor. Final refinement was performed up to theta = 45. The data were poor possibly because the crystal was losing solvent upon isolation from its mother liquor . ; _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^)+(0.0482P)^2^+733.7457P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10259 _refine_ls_number_parameters 800 _refine_ls_number_restraints 186 _refine_ls_R_factor_all 0.1132 _refine_ls_R_factor_gt 0.0862 _refine_ls_wR_factor_ref 0.2093 _refine_ls_wR_factor_gt 0.1984 _refine_ls_goodness_of_fit_ref 1.141 _refine_ls_restrained_S_all 1.137 _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 0.42192(3) 0.31078(3) 0.11882(3) 0.0287(2) Uani 1 1 d . . . Pt2 Pt 0.49051(3) 0.25404(3) 0.02351(3) 0.0302(2) Uani 1 1 d . . . Fe1 Fe 0.32471(13) 0.35903(17) 0.24122(12) 0.0529(9) Uani 1 1 d . . . Fe2 Fe 0.57958(15) 0.17267(13) -0.08989(11) 0.0489(9) Uani 1 1 d . . . P1 P 0.3315(2) 0.3093(3) 0.1241(2) 0.0371(13) Uani 1 1 d . . . P2 P 0.4438(2) 0.3124(2) 0.20015(18) 0.0341(12) Uani 1 1 d . . . P3 P 0.4594(2) 0.2083(2) -0.0451(2) 0.0388(14) Uani 1 1 d . . . P4 P 0.5724(2) 0.2113(2) 0.03019(19) 0.0365(13) Uani 1 1 d . . . S1 S 0.41062(19) 0.3056(2) 0.03317(17) 0.0349(12) Uani 1 1 d . . . S2 S 0.51202(19) 0.3018(2) 0.09717(18) 0.0351(12) Uani 1 1 d . . . N1 N 0.5447(10) 0.4627(9) 0.0467(8) 0.072(6) Uani 1 1 d U . . N2 N 0.5744(9) 0.5466(8) 0.0589(8) 0.063(6) Uani 1 1 d U . . C1 C 0.5413(9) 0.3687(11) 0.0883(10) 0.060(7) Uani 1 1 d . . . H1A H 0.5455 0.3881 0.1206 0.072 Uiso 1 1 calc R . . H1B H 0.5774 0.3630 0.0743 0.072 Uiso 1 1 calc R . . C2 C 0.5089(11) 0.4095(12) 0.0537(11) 0.079(9) Uani 1 1 d . . . H2A H 0.5017 0.3902 0.0219 0.095 Uiso 1 1 calc R . . H2B H 0.4745 0.4207 0.0689 0.095 Uiso 1 1 calc R . . C3 C 0.5481(9) 0.5027(12) 0.0800(9) 0.060(7) Uani 1 1 d U . . H3 H 0.5348 0.5011 0.1127 0.072 Uiso 1 1 calc R . . C4 C 0.5711(9) 0.4800(10) 0.0048(9) 0.053(6) Uani 1 1 d U . . H4 H 0.5758 0.4589 -0.0249 0.063 Uiso 1 1 calc R . . C5 C 0.5876(12) 0.5300(14) 0.0151(11) 0.082(9) Uani 1 1 d U . . H5 H 0.6077 0.5534 -0.0070 0.098 Uiso 1 1 calc R . . C6 C 0.5913(13) 0.6028(14) 0.0818(13) 0.103(11) Uani 1 1 d . . . H6A H 0.6279 0.5991 0.0941 0.155 Uiso 1 1 calc R . . H6B H 0.5673 0.6122 0.1091 0.155 Uiso 1 1 calc R . . H6C H 0.5897 0.6339 0.0573 0.155 Uiso 1 1 calc R . . C7 C 0.2962(8) 0.3199(11) 0.1802(9) 0.055(7) Uani 1 1 d . . . C8 C 0.2977(10) 0.2787(14) 0.2212(8) 0.075(9) Uani 1 1 d . . . H8 H 0.3172 0.2408 0.2230 0.090 Uiso 1 1 calc R . . C9 C 0.2623(10) 0.3039(15) 0.2576(10) 0.074(9) Uani 1 1 d . . . H9 H 0.2551 0.2870 0.2908 0.089 Uiso 1 1 calc R . . C10 C 0.2438(15) 0.3576(19) 0.2415(12) 0.116(13) Uani 1 1 d . . . H10 H 0.2206 0.3844 0.2610 0.139 Uiso 1 1 calc R . . C11 C 0.2633(10) 0.3691(14) 0.1945(10) 0.074(8) Uani 1 1 d . . . H11 H 0.2555 0.4044 0.1742 0.089 Uiso 1 1 calc R . . C12 C 0.4055(7) 0.3573(8) 0.2391(8) 0.034(5) Uani 1 1 d . . . C13 C 0.3844(9) 0.4129(10) 0.2252(8) 0.052(6) Uani 1 1 d . . . H13 H 0.3899 0.4311 0.1922 0.062 Uiso 1 1 calc R . . C14 C 0.3551(11) 0.4385(12) 0.2632(10) 0.070(8) Uani 1 1 d . . . H14 H 0.3363 0.4769 0.2622 0.084 Uiso 1 1 calc R . . C15 C 0.3550(9) 0.3985(12) 0.3023(9) 0.063(8) Uani 1 1 d . . . H15 H 0.3365 0.4034 0.3346 0.076 Uiso 1 1 calc R . . C16 C 0.3863(9) 0.3489(12) 0.2872(8) 0.055(7) Uani 1 1 d . . . H16 H 0.3931 0.3135 0.3077 0.066 Uiso 1 1 calc R . . C17 C 0.5059(10) 0.2048(9) -0.0956(7) 0.047(6) Uani 1 1 d . . . C18 C 0.5154(10) 0.1596(9) -0.1316(8) 0.049(6) Uani 1 1 d . . . H18 H 0.4951 0.1222 -0.1345 0.058 Uiso 1 1 calc R . . C19 C 0.5565(11) 0.1779(10) -0.1630(8) 0.056(7) Uani 1 1 d . . . H19 H 0.5720 0.1548 -0.1906 0.068 Uiso 1 1 calc R . . C20 C 0.5756(10) 0.2308(10) -0.1462(8) 0.053(6) Uani 1 1 d . . . H20 H 0.6068 0.2521 -0.1603 0.063 Uiso 1 1 calc R . . C21 C 0.5448(9) 0.2499(11) -0.1054(9) 0.058(7) Uani 1 1 d . . . H21 H 0.5493 0.2872 -0.0869 0.070 Uiso 1 1 calc R . . C22 C 0.6025(9) 0.1686(9) -0.0195(7) 0.042(5) Uani 1 1 d . . . C23 C 0.6459(9) 0.1810(9) -0.0485(7) 0.046(6) Uani 1 1 d . . . H23 H 0.6682 0.2171 -0.0461 0.055 Uiso 1 1 calc R . . C24 C 0.6545(10) 0.1357(9) -0.0818(9) 0.055(6) Uani 1 1 d . . . H24 H 0.6831 0.1339 -0.1074 0.066 Uiso 1 1 calc R . . C25 C 0.6154(9) 0.0943(11) -0.0736(8) 0.053(6) Uani 1 1 d . . . H25 H 0.6109 0.0574 -0.0926 0.063 Uiso 1 1 calc R . . C26 C 0.5813(9) 0.1140(9) -0.0356(7) 0.045(6) Uani 1 1 d . . . H26 H 0.5501 0.0928 -0.0213 0.054 Uiso 1 1 calc R . . C1A C 0.30432(16) 0.3626(2) 0.08124(19) 0.044(6) Uani 1 1 d G . . C2A C 0.31005(19) 0.4214(2) 0.0919(2) 0.057(6) Uani 1 1 d G . . H2A1 H 0.3253 0.4332 0.1222 0.068 Uiso 1 1 calc R . . C3A C 0.2935(2) 0.4630(2) 0.0581(2) 0.074(8) Uani 1 1 d G . . H3A H 0.2974 0.5032 0.0653 0.089 Uiso 1 1 calc R . . C4A C 0.2712(2) 0.4457(2) 0.0137(2) 0.078(9) Uani 1 1 d G . . H4A H 0.2599 0.4741 -0.0094 0.093 Uiso 1 1 calc R . . C5A C 0.26546(19) 0.3869(3) 0.0030(2) 0.064(7) Uani 1 1 d G . . H5A H 0.2502 0.3751 -0.0273 0.076 Uiso 1 1 calc R . . C6A C 0.28202(16) 0.3453(2) 0.0368(2) 0.059(7) Uani 1 1 d G . . H6A1 H 0.2781 0.3051 0.0296 0.070 Uiso 1 1 calc R . . C1B C 0.30373(15) 0.2383(2) 0.10569(17) 0.050(6) Uani 1 1 d G . . C2B C 0.24983(15) 0.2278(3) 0.1140(2) 0.068(8) Uani 1 1 d G . . H2B1 H 0.2277 0.2579 0.1266 0.081 Uiso 1 1 calc R . . C3B C 0.22831(16) 0.1734(3) 0.1038(2) 0.081(9) Uani 1 1 d G . . H3B H 0.1915 0.1662 0.1095 0.097 Uiso 1 1 calc R . . C4B C 0.26069(18) 0.1294(3) 0.0854(2) 0.077(9) Uani 1 1 d G . . H4B H 0.2460 0.0922 0.0784 0.093 Uiso 1 1 calc R . . C5B C 0.31459(18) 0.1399(2) 0.07706(19) 0.074(9) Uani 1 1 d G . . H5B H 0.3367 0.1098 0.0644 0.089 Uiso 1 1 calc R . . C6B C 0.33611(15) 0.1943(2) 0.08722(16) 0.055(7) Uani 1 1 d G . . H6B1 H 0.3729 0.2014 0.0816 0.066 Uiso 1 1 calc R . . C1C C 0.51113(19) 0.3427(2) 0.21154(15) 0.044(5) Uani 1 1 d GU . . C2C C 0.5160(2) 0.4021(2) 0.21988(18) 0.061(7) Uani 1 1 d GU . . H2C H 0.4850 0.4255 0.2231 0.073 Uiso 1 1 calc R . . C3C C 0.5663(2) 0.4273(2) 0.2235(2) 0.101(11) Uani 1 1 d GU . . H3C H 0.5697 0.4679 0.2292 0.122 Uiso 1 1 calc R . . C4C C 0.6118(2) 0.3930(2) 0.2188(2) 0.083(9) Uani 1 1 d GU . . H4C H 0.6461 0.4101 0.2213 0.099 Uiso 1 1 calc R . . C5C C 0.60687(19) 0.3335(2) 0.21048(18) 0.057(6) Uani 1 1 d GU . . H5C H 0.6379 0.3101 0.2073 0.068 Uiso 1 1 calc R . . C6C C 0.55656(18) 0.3084(2) 0.20684(15) 0.057(6) Uani 1 1 d GU . . H6C1 H 0.5532 0.2678 0.2011 0.069 Uiso 1 1 calc R . . C1D C 0.44440(19) 0.2405(2) 0.22674(13) 0.055(6) Uani 1 1 d G . . C2D C 0.4752(2) 0.2283(3) 0.26795(13) 0.054(7) Uani 1 1 d G . . H2D H 0.4960 0.2581 0.2827 0.064 Uiso 1 1 calc R . . C3D C 0.4755(2) 0.1725(3) 0.28759(14) 0.072(9) Uani 1 1 d G . . H3D H 0.4965 0.1642 0.3158 0.086 Uiso 1 1 calc R . . C4D C 0.4450(2) 0.1289(3) 0.26603(16) 0.087(11) Uani 1 1 d G . . H4D H 0.4453 0.0907 0.2795 0.105 Uiso 1 1 calc R . . C5D C 0.4143(2) 0.1411(2) 0.22482(15) 0.076(9) Uani 1 1 d G . . H5D H 0.3935 0.1112 0.2101 0.091 Uiso 1 1 calc R . . C6D C 0.41395(19) 0.1969(2) 0.20517(14) 0.053(6) Uani 1 1 d G . . H6D H 0.3929 0.2052 0.1770 0.063 Uiso 1 1 calc R . . C1E C 0.4368(2) 0.1334(2) -0.03461(16) 0.052(6) Uani 1 1 d GU . . C2E C 0.4459(2) 0.10604(17) 0.01012(17) 0.052(6) Uani 1 1 d GU . . H2E H 0.4652 0.1256 0.0352 0.063 Uiso 1 1 calc R . . C3E C 0.4268(2) 0.05007(17) 0.0182(2) 0.073(8) Uani 1 1 d GU . . H3E H 0.4331 0.0314 0.0487 0.087 Uiso 1 1 calc R . . C4E C 0.3985(3) 0.02148(19) -0.0185(2) 0.082(9) Uani 1 1 d GU . . H4E H 0.3855 -0.0168 -0.0130 0.098 Uiso 1 1 calc R . . C5E C 0.3894(3) 0.0488(2) -0.0633(2) 0.093(10) Uani 1 1 d GU . . H5E H 0.3701 0.0293 -0.0883 0.112 Uiso 1 1 calc R . . C6E C 0.4085(2) 0.1048(2) -0.07130(17) 0.064(7) Uani 1 1 d GU . . H6E H 0.4023 0.1235 -0.1019 0.077 Uiso 1 1 calc R . . C1F C 0.3989(2) 0.2393(2) -0.07304(13) 0.045(6) Uani 1 1 d GU . . C2F C 0.34972(19) 0.2306(2) -0.05057(15) 0.043(5) Uani 1 1 d GU . . H2F H 0.3476 0.2094 -0.0207 0.051 Uiso 1 1 calc R . . C3F C 0.3036(2) 0.2530(3) -0.07182(17) 0.062(7) Uani 1 1 d GU . . H3F H 0.2700 0.2471 -0.0565 0.074 Uiso 1 1 calc R . . C4F C 0.3067(2) 0.2840(3) -0.11554(17) 0.054(6) Uani 1 1 d GU . . H4F H 0.2752 0.2993 -0.1301 0.065 Uiso 1 1 calc R . . C5F C 0.3559(2) 0.2927(3) -0.13801(15) 0.084(9) Uani 1 1 d GU . . H5F H 0.3580 0.3139 -0.1679 0.101 Uiso 1 1 calc R . . C6F C 0.4020(2) 0.2703(3) -0.11676(13) 0.067(7) Uani 1 1 d GU . . H6F H 0.4356 0.2762 -0.1321 0.080 Uiso 1 1 calc R . . C1G C 0.62350(15) 0.2679(2) 0.04061(18) 0.042(5) Uani 1 1 d GU . . C2G C 0.64801(14) 0.2741(2) 0.08610(19) 0.042(5) Uani 1 1 d GU . . H2G H 0.6415 0.2464 0.1113 0.051 Uiso 1 1 calc R . . C3G C 0.68206(15) 0.3207(3) 0.0947(2) 0.043(5) Uani 1 1 d GU . . H3G H 0.6988 0.3249 0.1258 0.051 Uiso 1 1 calc R . . C4G C 0.69161(16) 0.3612(3) 0.0579(2) 0.061(7) Uani 1 1 d GU . . H4G H 0.7149 0.3931 0.0638 0.073 Uiso 1 1 calc R . . C5G C 0.66710(17) 0.3551(3) 0.0124(2) 0.058(7) Uani 1 1 d GU . . H5G H 0.6736 0.3828 -0.0128 0.069 Uiso 1 1 calc R . . C6G C 0.63305(16) 0.3084(2) 0.00374(19) 0.049(6) Uani 1 1 d GU . . H6G H 0.6163 0.3042 -0.0274 0.059 Uiso 1 1 calc R . . C1H C 0.57942(17) 0.16216(19) 0.08300(17) 0.041(5) Uani 1 1 d G . . C2H C 0.53949(17) 0.15850(17) 0.11830(15) 0.044(5) Uani 1 1 d G . . H2H H 0.5075 0.1803 0.1145 0.053 Uiso 1 1 calc R . . C3H C 0.5463(2) 0.12292(19) 0.15909(17) 0.065(7) Uani 1 1 d G . . H3H H 0.5190 0.1204 0.1832 0.078 Uiso 1 1 calc R . . C4H C 0.5931(2) 0.0910(2) 0.1646(2) 0.085(10) Uani 1 1 d G . . H4H H 0.5977 0.0667 0.1925 0.102 Uiso 1 1 calc R . . C5H C 0.6330(2) 0.0947(2) 0.1293(2) 0.061(7) Uani 1 1 d G . . H5H H 0.6649 0.0728 0.1330 0.074 Uiso 1 1 calc R . . C6H C 0.62617(18) 0.1302(2) 0.0885(2) 0.042(5) Uani 1 1 d G . . H6H H 0.6535 0.1327 0.0644 0.051 Uiso 1 1 calc R . . P5 P 0.2177(3) 0.5102(3) 0.3564(2) 0.0541(16) Uani 1 1 d . . . F1 F 0.2618(7) 0.4943(8) 0.3931(6) 0.098(6) Uani 1 1 d . . . F2 F 0.1764(7) 0.4985(8) 0.3974(7) 0.107(6) Uani 1 1 d . . . F3 F 0.1706(7) 0.5251(11) 0.3184(7) 0.136(9) Uani 1 1 d . . . F4 F 0.2611(7) 0.5211(7) 0.3152(6) 0.091(5) Uani 1 1 d . . . F5 F 0.2219(8) 0.5749(7) 0.3699(7) 0.107(6) Uani 1 1 d . . . F6 F 0.2129(9) 0.4445(8) 0.3418(6) 0.125(8) Uani 1 1 d . . . P6 P 0.4116(3) 0.5667(3) 0.1385(3) 0.0584(18) Uani 1 1 d . . . F7 F 0.4520(9) 0.5515(7) 0.1809(7) 0.133(9) Uani 1 1 d . . . F8 F 0.3632(8) 0.5387(7) 0.1670(7) 0.106(6) Uani 1 1 d . . . F9 F 0.3731(7) 0.5810(7) 0.0936(6) 0.088(5) Uani 1 1 d . . . F10 F 0.4581(7) 0.5950(6) 0.1084(8) 0.100(6) Uani 1 1 d . . . F11 F 0.3996(7) 0.6281(6) 0.1619(6) 0.093(5) Uani 1 1 d . . . F12 F 0.4259(5) 0.5057(5) 0.1131(5) 0.058(3) Uani 1 1 d . . . C1S C 0.5346(19) 0.5011(18) 0.3336(16) 0.134(15) Uani 1 1 d . . . O1S O 0.5834(15) 0.5241(14) 0.3586(14) 0.187(15) Uani 1 1 d . . . O1W O 0.2351(18) 0.6363(16) 0.2536(13) 0.225(17) Uani 1 1 d U . . O2W O 0.190(2) 0.519(2) 0.1941(17) 0.27(2) Uani 1 1 d U . . 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 0.0273(4) 0.0304(4) 0.0284(4) 0.0014(3) -0.0051(3) -0.0031(4) Pt2 0.0369(4) 0.0274(4) 0.0264(4) 0.0012(3) -0.0071(3) -0.0017(4) Fe1 0.0371(18) 0.083(3) 0.0389(19) -0.0060(18) 0.0021(15) 0.0114(18) Fe2 0.086(2) 0.0324(17) 0.0283(16) -0.0001(13) -0.0043(17) 0.0115(17) P1 0.023(3) 0.050(3) 0.038(3) 0.002(3) -0.004(2) -0.009(3) P2 0.034(3) 0.043(3) 0.025(3) 0.000(2) 0.003(2) -0.002(3) P3 0.059(4) 0.023(3) 0.034(3) 0.002(2) -0.020(3) -0.004(3) P4 0.044(3) 0.038(3) 0.027(3) 0.004(2) -0.002(3) 0.004(3) S1 0.035(3) 0.045(3) 0.025(3) 0.005(2) -0.008(2) -0.004(2) S2 0.026(3) 0.049(3) 0.030(3) -0.007(2) 0.000(2) -0.004(2) N1 0.104(14) 0.037(10) 0.074(13) 0.008(10) 0.000(12) -0.019(10) N2 0.082(13) 0.038(10) 0.070(12) -0.007(10) -0.014(11) 0.008(10) C1 0.040(14) 0.063(17) 0.077(18) 0.005(14) -0.006(13) -0.014(13) C2 0.072(19) 0.08(2) 0.09(2) 0.024(17) -0.025(17) 0.013(16) C3 0.051(12) 0.082(14) 0.048(12) -0.017(12) 0.016(10) -0.041(12) C4 0.065(13) 0.043(12) 0.049(12) -0.002(10) 0.015(11) 0.008(11) C5 0.094(16) 0.076(16) 0.075(15) -0.004(13) -0.004(13) 0.000(14) C6 0.11(3) 0.09(2) 0.11(3) 0.00(2) -0.03(2) 0.01(2) C7 0.019(11) 0.069(17) 0.077(18) 0.008(14) -0.029(11) -0.011(12) C8 0.058(16) 0.14(3) 0.032(13) 0.018(15) 0.010(12) -0.053(17) C9 0.037(14) 0.12(3) 0.060(18) 0.027(18) -0.001(13) -0.031(17) C10 0.12(3) 0.16(4) 0.07(2) -0.04(2) 0.02(2) 0.03(3) C11 0.057(17) 0.10(2) 0.069(19) 0.017(17) -0.015(15) 0.021(16) C12 0.020(10) 0.027(11) 0.054(14) 0.004(10) -0.011(9) 0.003(8) C13 0.051(14) 0.066(16) 0.039(13) -0.014(12) 0.009(11) 0.010(13) C14 0.09(2) 0.055(16) 0.065(18) -0.014(15) -0.020(16) 0.006(15) C15 0.043(14) 0.10(2) 0.046(15) -0.029(15) -0.006(12) 0.017(15) C16 0.055(15) 0.081(18) 0.028(12) 0.007(12) 0.004(11) 0.001(14) C17 0.089(18) 0.032(12) 0.020(10) 0.016(9) -0.021(11) -0.023(12) C18 0.079(18) 0.023(11) 0.044(14) -0.005(10) -0.019(13) 0.011(12) C19 0.09(2) 0.050(16) 0.026(12) 0.001(11) -0.013(13) 0.044(14) C20 0.081(18) 0.039(14) 0.037(13) 0.002(11) 0.023(13) 0.015(13) C21 0.073(17) 0.043(14) 0.057(15) 0.022(12) 0.021(13) 0.024(14) C22 0.062(15) 0.037(13) 0.028(11) -0.001(10) -0.002(11) 0.008(11) C23 0.077(16) 0.032(12) 0.030(11) -0.013(10) 0.022(12) -0.014(11) C24 0.074(17) 0.028(12) 0.065(17) 0.002(12) 0.010(14) -0.008(12) C25 0.068(17) 0.051(15) 0.039(13) -0.001(11) -0.014(12) 0.023(14) C26 0.066(15) 0.031(12) 0.038(13) 0.004(10) 0.014(11) 0.021(11) C1A 0.025(11) 0.041(13) 0.065(16) -0.001(11) 0.006(11) 0.003(10) C2A 0.053(15) 0.060(17) 0.057(16) 0.002(13) 0.002(12) 0.012(13) C3A 0.075(19) 0.058(17) 0.09(2) 0.031(16) 0.019(17) 0.010(15) C4A 0.052(17) 0.10(2) 0.08(2) 0.050(19) 0.001(15) 0.020(17) C5A 0.041(14) 0.10(2) 0.049(15) 0.027(16) -0.005(12) -0.014(15) C6A 0.060(16) 0.070(17) 0.045(14) 0.019(13) -0.039(13) -0.013(13) C1B 0.036(13) 0.061(16) 0.051(14) 0.019(12) -0.029(11) -0.014(12) C2B 0.054(16) 0.10(2) 0.049(15) 0.018(15) -0.019(13) -0.028(15) C3B 0.08(2) 0.09(2) 0.068(19) 0.022(17) -0.024(16) -0.038(19) C4B 0.11(2) 0.063(19) 0.061(18) 0.023(15) -0.019(17) -0.050(18) C5B 0.09(2) 0.076(19) 0.052(16) -0.015(14) -0.009(15) -0.052(17) C6B 0.055(15) 0.059(16) 0.052(15) 0.002(13) -0.013(12) -0.037(13) C1C 0.040(11) 0.051(12) 0.043(11) -0.003(9) 0.010(9) 0.010(10) C2C 0.042(12) 0.059(13) 0.081(14) -0.007(12) 0.000(11) -0.017(11) C3C 0.090(17) 0.096(17) 0.118(18) -0.015(15) 0.001(15) -0.018(14) C4C 0.063(14) 0.095(16) 0.090(16) -0.012(14) 0.005(13) -0.008(13) C5C 0.032(11) 0.080(14) 0.058(13) -0.006(11) -0.009(10) 0.010(11) C6C 0.056(13) 0.076(14) 0.039(11) 0.006(11) -0.010(10) 0.001(12) C1D 0.097(19) 0.041(14) 0.026(12) -0.006(10) -0.014(12) -0.003(13) C2D 0.09(2) 0.044(14) 0.022(12) 0.009(10) -0.006(12) 0.005(13) C3D 0.15(3) 0.036(14) 0.027(13) 0.001(11) -0.008(15) 0.017(16) C4D 0.19(3) 0.036(15) 0.033(15) 0.019(12) 0.033(18) 0.014(18) C5D 0.12(2) 0.053(17) 0.057(17) -0.014(14) 0.032(17) -0.031(17) C6D 0.059(16) 0.055(15) 0.044(14) 0.010(12) 0.021(12) 0.007(13) C1E 0.072(13) 0.038(11) 0.047(12) 0.006(10) -0.021(11) -0.004(10) C2E 0.064(13) 0.034(11) 0.058(13) 0.002(10) -0.027(11) -0.012(10) C3E 0.093(15) 0.050(13) 0.075(14) 0.017(12) -0.022(13) -0.005(12) C4E 0.091(15) 0.063(14) 0.091(16) 0.023(13) -0.039(13) -0.024(13) C5E 0.122(18) 0.056(14) 0.101(17) 0.006(13) -0.046(15) -0.005(14) C6E 0.084(15) 0.045(12) 0.063(13) 0.007(11) -0.046(12) -0.016(11) C1F 0.067(13) 0.037(11) 0.030(10) -0.002(9) -0.022(10) 0.000(10) C2F 0.045(11) 0.036(11) 0.046(11) -0.002(9) -0.012(10) -0.004(9) C3F 0.058(13) 0.049(12) 0.078(14) -0.002(12) -0.026(11) -0.010(11) C4F 0.060(13) 0.058(12) 0.045(12) 0.002(10) -0.032(11) 0.021(11) C5F 0.092(16) 0.093(16) 0.067(14) 0.026(13) -0.028(13) 0.017(14) C6F 0.080(14) 0.059(13) 0.062(13) 0.020(11) 0.005(12) 0.031(12) C1G 0.051(11) 0.045(11) 0.030(10) 0.004(9) -0.007(9) 0.024(10) C2G 0.039(11) 0.046(11) 0.041(11) -0.006(9) 0.013(9) 0.024(9) C3G 0.043(11) 0.039(11) 0.046(11) -0.009(9) -0.020(9) 0.010(9) C4G 0.052(12) 0.062(13) 0.068(14) -0.015(12) -0.002(11) 0.013(11) C5G 0.085(14) 0.053(12) 0.036(11) -0.019(10) 0.017(11) 0.014(11) C6G 0.053(12) 0.040(11) 0.053(12) 0.002(10) 0.008(10) 0.009(10) C1H 0.046(13) 0.036(12) 0.042(13) 0.000(10) -0.003(11) -0.001(11) C2H 0.039(13) 0.041(13) 0.053(14) 0.011(12) 0.002(11) -0.002(10) C3H 0.09(2) 0.053(16) 0.050(15) 0.021(13) 0.013(14) 0.005(15) C4H 0.11(3) 0.064(19) 0.08(2) 0.044(16) -0.024(19) 0.016(18) C5H 0.10(2) 0.044(14) 0.044(15) 0.020(12) -0.005(14) 0.030(14) C6H 0.040(13) 0.050(14) 0.038(13) 0.001(11) -0.011(10) 0.008(11) P5 0.052(4) 0.053(4) 0.057(4) -0.005(3) 0.013(3) 0.000(3) F1 0.086(12) 0.118(14) 0.090(12) 0.016(11) -0.017(10) -0.031(11) F2 0.094(13) 0.098(13) 0.130(16) 0.024(12) 0.062(12) 0.020(11) F3 0.088(13) 0.21(2) 0.108(15) 0.049(16) -0.041(12) -0.044(14) F4 0.095(12) 0.086(12) 0.091(12) -0.011(10) 0.045(10) -0.004(9) F5 0.134(16) 0.051(10) 0.136(16) -0.020(10) 0.035(13) 0.007(10) F6 0.19(2) 0.105(14) 0.082(12) -0.035(11) 0.033(13) -0.085(14) P6 0.081(5) 0.035(3) 0.059(4) -0.001(3) -0.010(4) 0.016(3) F7 0.21(2) 0.060(11) 0.124(16) -0.031(11) -0.110(16) 0.044(13) F8 0.147(17) 0.051(9) 0.119(15) 0.021(10) 0.041(13) 0.013(10) F9 0.105(12) 0.071(10) 0.089(12) -0.014(9) -0.032(10) 0.027(9) F10 0.101(13) 0.036(8) 0.164(18) -0.015(10) 0.020(12) 0.002(9) F11 0.150(16) 0.033(8) 0.096(12) -0.020(8) -0.014(11) 0.016(9) F12 0.069(9) 0.026(6) 0.078(9) -0.008(6) -0.014(7) 0.003(6) C1S 0.15(4) 0.11(3) 0.14(4) -0.04(3) 0.02(3) -0.03(3) O1S 0.22(4) 0.13(3) 0.21(4) 0.07(2) -0.05(3) 0.00(3) O1W 0.33(3) 0.17(3) 0.18(3) 0.07(2) -0.05(3) 0.05(3) O2W 0.31(4) 0.26(3) 0.24(3) -0.04(3) -0.07(3) -0.04(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P1 2.271(5) . ? Pt1 P2 2.282(5) . ? Pt1 S2 2.342(5) . ? Pt1 S1 2.353(5) . ? Pt2 P4 2.282(6) . ? Pt2 P3 2.282(5) . ? Pt2 S1 2.340(5) . ? Pt2 S2 2.349(5) . ? Fe1 C13 1.99(2) . ? Fe1 C16 2.00(2) . ? Fe1 C11 2.01(2) . ? Fe1 C7 2.02(2) . ? Fe1 C12 2.025(18) . ? Fe1 C10 2.03(4) . ? Fe1 C8 2.04(3) . ? Fe1 C15 2.04(2) . ? Fe1 C9 2.06(2) . ? Fe1 C14 2.07(3) . ? Fe2 C18 1.99(2) . ? Fe2 C17 1.99(3) . ? Fe2 C26 2.00(2) . ? Fe2 C22 2.00(2) . ? Fe2 C23 2.02(2) . ? Fe2 C21 2.02(2) . ? Fe2 C20 2.03(2) . ? Fe2 C25 2.06(2) . ? Fe2 C24 2.07(3) . ? Fe2 C19 2.08(2) . ? P1 C7 1.78(3) . ? P1 C1A 1.823(7) . ? P1 C1B 1.843(7) . ? P2 C12 1.76(2) . ? P2 C1D 1.804(7) . ? P2 C1C 1.850(7) . ? P3 C17 1.80(2) . ? P3 C1E 1.835(7) . ? P3 C1F 1.838(7) . ? P4 C22 1.83(2) . ? P4 C1H 1.838(7) . ? P4 C1G 1.847(7) . ? S2 C1 1.72(2) . ? N1 C3 1.30(3) . ? N1 C4 1.38(3) . ? N1 C2 1.53(3) . ? N2 C5 1.30(3) . ? N2 C3 1.34(3) . ? N2 C6 1.50(3) . ? C1 C2 1.56(3) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3 0.9500 . ? C4 C5 1.25(3) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C11 1.45(4) . ? C7 C8 1.47(3) . ? C8 C9 1.45(4) . ? C8 H8 1.0000 . ? C9 C10 1.39(5) . ? C9 H9 1.0000 . ? C10 C11 1.39(4) . ? C10 H10 1.0000 . ? C11 H11 1.0000 . ? C12 C16 1.41(3) . ? C12 C13 1.43(3) . ? C13 C14 1.40(3) . ? C13 H13 1.0000 . ? C14 C15 1.41(4) . ? C14 H14 1.0000 . ? C15 C16 1.44(3) . ? C15 H15 1.0000 . ? C16 H16 1.0000 . ? C17 C21 1.45(3) . ? C17 C18 1.45(3) . ? C18 C19 1.40(3) . ? C18 H18 1.0000 . ? C19 C20 1.38(3) . ? C19 H19 1.0000 . ? C20 C21 1.42(3) . ? C20 H20 1.0000 . ? C21 H21 1.0000 . ? C22 C23 1.38(3) . ? C22 C26 1.43(3) . ? C23 C24 1.40(3) . ? C23 H23 1.0000 . ? C24 C25 1.38(3) . ? C24 H24 1.0000 . ? C25 C26 1.42(3) . ? C25 H25 1.0000 . ? C26 H26 1.0000 . ? C1A C2A 1.3900 . ? C1A C6A 1.3900 . ? C2A C3A 1.3900 . ? C2A H2A1 0.9500 . ? C3A C4A 1.3900 . ? C3A H3A 0.9500 . ? C4A C5A 1.3900 . ? C4A H4A 0.9500 . ? C5A C6A 1.3900 . ? C5A H5A 0.9500 . ? C6A H6A1 0.9500 . ? C1B C2B 1.3900 . ? C1B C6B 1.3900 . ? C2B C3B 1.3900 . ? C2B H2B1 0.9500 . ? C3B C4B 1.3899 . ? C3B H3B 0.9500 . ? C4B C5B 1.3902 . ? C4B H4B 0.9500 . ? C5B C6B 1.3900 . ? C5B H5B 0.9500 . ? C6B H6B1 0.9500 . ? C1C C2C 1.3900 . ? C1C C6C 1.3901 . ? C2C C3C 1.3899 . ? C2C H2C 0.9500 . ? C3C C4C 1.3900 . ? C3C H3C 0.9500 . ? C4C C5C 1.3900 . ? C4C H4C 0.9500 . ? C5C C6C 1.3901 . ? C5C H5C 0.9500 . ? C6C H6C1 0.9500 . ? C1D C2D 1.3900 . ? C1D C6D 1.3901 . ? C2D C3D 1.3900 . ? C2D H2D 0.9500 . ? C3D C4D 1.3901 . ? C3D H3D 0.9500 . ? C4D C5D 1.3900 . ? C4D H4D 0.9500 . ? C5D C6D 1.3900 . ? C5D H5D 0.9500 . ? C6D H6D 0.9500 . ? C1E C2E 1.3900 . ? C1E C6E 1.3901 . ? C2E C3E 1.3900 . ? C2E H2E 0.9500 . ? C3E C4E 1.3899 . ? C3E H3E 0.9500 . ? C4E C5E 1.3901 . ? C4E H4E 0.9500 . ? C5E C6E 1.3900 . ? C5E H5E 0.9500 . ? C6E H6E 0.9500 . ? C1F C2F 1.3899 . ? C1F C6F 1.3900 . ? C2F C3F 1.3900 . ? C2F H2F 0.9500 . ? C3F C4F 1.3900 . ? C3F H3F 0.9500 . ? C4F C5F 1.3900 . ? C4F H4F 0.9500 . ? C5F C6F 1.3900 . ? C5F H5F 0.9500 . ? C6F H6F 0.9500 . ? C1G C2G 1.3899 . ? C1G C6G 1.3900 . ? C2G C3G 1.3899 . ? C2G H2G 0.9500 . ? C3G C4G 1.3899 . ? C3G H3G 0.9500 . ? C4G C5G 1.3901 . ? C4G H4G 0.9500 . ? C5G C6G 1.3900 . ? C5G H5G 0.9500 . ? C6G H6G 0.9500 . ? C1H C2H 1.3900 . ? C1H C6H 1.3900 . ? C2H C3H 1.3900 . ? C2H H2H 0.9500 . ? C3H C4H 1.3899 . ? C3H H3H 0.9500 . ? C4H C5H 1.3901 . ? C4H H4H 0.9500 . ? C5H C6H 1.3900 . ? C5H H5H 0.9500 . ? C6H H6H 0.9500 . ? P5 F1 1.534(17) . ? P5 F5 1.535(16) . ? P5 F2 1.547(16) . ? P5 F6 1.565(18) . ? P5 F4 1.583(15) . ? P5 F3 1.607(18) . ? P6 F10 1.566(18) . ? P6 F7 1.575(17) . ? P6 F8 1.576(18) . ? P6 F11 1.578(14) . ? P6 F9 1.590(16) . ? P6 F12 1.602(13) . ? C1S O1S 1.50(5) . ? 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 100.32(19) . . ? P1 Pt1 S2 167.48(19) . . ? P2 Pt1 S2 90.81(18) . . ? P1 Pt1 S1 86.65(18) . . ? P2 Pt1 S1 172.74(18) . . ? S2 Pt1 S1 82.06(17) . . ? P4 Pt2 P3 100.1(2) . . ? P4 Pt2 S1 167.87(18) . . ? P3 Pt2 S1 91.88(19) . . ? P4 Pt2 S2 85.78(18) . . ? P3 Pt2 S2 173.2(2) . . ? S1 Pt2 S2 82.17(17) . . ? C13 Fe1 C16 68.3(10) . . ? C13 Fe1 C11 111.4(11) . . ? C16 Fe1 C11 179.4(11) . . ? C13 Fe1 C7 111.2(9) . . ? C16 Fe1 C7 137.3(10) . . ? C11 Fe1 C7 42.3(10) . . ? C13 Fe1 C12 41.8(8) . . ? C16 Fe1 C12 40.9(8) . . ? C11 Fe1 C12 138.6(10) . . ? C7 Fe1 C12 108.7(9) . . ? C13 Fe1 C10 139.7(15) . . ? C16 Fe1 C10 140.1(12) . . ? C11 Fe1 C10 40.4(12) . . ? C7 Fe1 C10 69.0(11) . . ? C12 Fe1 C10 177.5(12) . . ? C13 Fe1 C8 138.9(9) . . ? C16 Fe1 C8 108.5(11) . . ? C11 Fe1 C8 71.4(12) . . ? C7 Fe1 C8 42.3(9) . . ? C12 Fe1 C8 107.8(10) . . ? C10 Fe1 C8 69.8(14) . . ? C13 Fe1 C15 67.8(10) . . ? C16 Fe1 C15 41.9(9) . . ? C11 Fe1 C15 138.5(11) . . ? C7 Fe1 C15 178.8(10) . . ? C12 Fe1 C15 70.1(9) . . ? C10 Fe1 C15 112.1(11) . . ? C8 Fe1 C15 138.0(11) . . ? C13 Fe1 C9 179.4(12) . . ? C16 Fe1 C9 112.2(11) . . ? C11 Fe1 C9 68.1(11) . . ? C7 Fe1 C9 68.7(10) . . ? C12 Fe1 C9 138.8(11) . . ? C10 Fe1 C9 39.7(13) . . ? C8 Fe1 C9 41.4(11) . . ? C15 Fe1 C9 112.3(11) . . ? C13 Fe1 C14 40.3(10) . . ? C16 Fe1 C14 68.7(11) . . ? C11 Fe1 C14 111.3(12) . . ? C7 Fe1 C14 139.6(11) . . ? C12 Fe1 C14 70.0(10) . . ? C10 Fe1 C14 112.5(14) . . ? C8 Fe1 C14 177.2(12) . . ? C15 Fe1 C14 40.0(10) . . ? C9 Fe1 C14 139.4(12) . . ? C18 Fe2 C17 42.6(8) . . ? C18 Fe2 C26 109.7(10) . . ? C17 Fe2 C26 109.0(9) . . ? C18 Fe2 C22 140.4(10) . . ? C17 Fe2 C22 110.9(8) . . ? C26 Fe2 C22 41.9(9) . . ? C18 Fe2 C23 176.6(8) . . ? C17 Fe2 C23 140.5(8) . . ? C26 Fe2 C23 68.5(9) . . ? C22 Fe2 C23 40.0(8) . . ? C18 Fe2 C21 70.5(10) . . ? C17 Fe2 C21 42.3(9) . . ? C26 Fe2 C21 139.0(9) . . ? C22 Fe2 C21 111.3(9) . . ? C23 Fe2 C21 112.8(10) . . ? C18 Fe2 C20 68.3(10) . . ? C17 Fe2 C20 69.7(9) . . ? C26 Fe2 C20 177.9(11) . . ? C22 Fe2 C20 139.9(9) . . ? C23 Fe2 C20 113.5(10) . . ? C21 Fe2 C20 41.0(8) . . ? C18 Fe2 C25 110.0(9) . . ? C17 Fe2 C25 138.0(9) . . ? C26 Fe2 C25 40.8(8) . . ? C22 Fe2 C25 68.2(9) . . ? C23 Fe2 C25 66.7(9) . . ? C21 Fe2 C25 179.5(11) . . ? C20 Fe2 C25 139.2(9) . . ? C18 Fe2 C24 136.9(9) . . ? C17 Fe2 C24 177.0(9) . . ? C26 Fe2 C24 68.0(9) . . ? C22 Fe2 C24 67.7(9) . . ? C23 Fe2 C24 40.0(8) . . ? C21 Fe2 C24 140.6(10) . . ? C20 Fe2 C24 113.2(10) . . ? C25 Fe2 C24 39.1(9) . . ? C18 Fe2 C19 40.3(9) . . ? C17 Fe2 C19 69.3(9) . . ? C26 Fe2 C19 138.9(10) . . ? C22 Fe2 C19 179.2(11) . . ? C23 Fe2 C19 139.4(10) . . ? C21 Fe2 C19 68.2(9) . . ? C20 Fe2 C19 39.3(9) . . ? C25 Fe2 C19 112.3(9) . . ? C24 Fe2 C19 112.2(10) . . ? C7 P1 C1A 105.8(8) . . ? C7 P1 C1B 99.6(8) . . ? C1A P1 C1B 106.3(3) . . ? C7 P1 Pt1 123.1(7) . . ? C1A P1 Pt1 108.8(3) . . ? C1B P1 Pt1 111.9(3) . . ? C12 P2 C1D 107.4(7) . . ? C12 P2 C1C 100.1(7) . . ? C1D P2 C1C 105.7(3) . . ? C12 P2 Pt1 117.5(7) . . ? C1D P2 Pt1 112.1(3) . . ? C1C P2 Pt1 112.8(3) . . ? C17 P3 C1E 106.0(7) . . ? C17 P3 C1F 103.6(7) . . ? C1E P3 C1F 100.0(3) . . ? C17 P3 Pt2 115.1(7) . . ? C1E P3 Pt2 114.2(3) . . ? C1F P3 Pt2 116.3(3) . . ? C22 P4 C1H 102.1(7) . . ? C22 P4 C1G 101.9(8) . . ? C1H P4 C1G 104.3(3) . . ? C22 P4 Pt2 122.8(7) . . ? C1H P4 Pt2 114.4(3) . . ? C1G P4 Pt2 109.4(3) . . ? Pt2 S1 Pt1 91.96(17) . . ? C1 S2 Pt1 111.5(9) . . ? C1 S2 Pt2 113.3(9) . . ? Pt1 S2 Pt2 92.01(17) . . ? C3 N1 C4 110(2) . . ? C3 N1 C2 121(2) . . ? C4 N1 C2 128(2) . . ? C5 N2 C3 108(2) . . ? C5 N2 C6 125(3) . . ? C3 N2 C6 128(2) . . ? C2 C1 S2 113.6(17) . . ? C2 C1 H1A 108.8 . . ? S2 C1 H1A 108.8 . . ? C2 C1 H1B 108.8 . . ? S2 C1 H1B 108.8 . . ? H1A C1 H1B 107.7 . . ? N1 C2 C1 105(2) . . ? N1 C2 H2A 110.8 . . ? C1 C2 H2A 110.8 . . ? N1 C2 H2B 110.8 . . ? C1 C2 H2B 110.8 . . ? H2A C2 H2B 108.9 . . ? N1 C3 N2 105(2) . . ? N1 C3 H3 127.3 . . ? N2 C3 H3 127.3 . . ? C5 C4 N1 104(2) . . ? C5 C4 H4 128.1 . . ? N1 C4 H4 128.1 . . ? C4 C5 N2 113(3) . . ? C4 C5 H5 123.5 . . ? N2 C5 H5 123.5 . . ? N2 C6 H6A 109.5 . . ? N2 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? N2 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C11 C7 C8 108(2) . . ? C11 C7 P1 128(2) . . ? C8 C7 P1 124(2) . . ? C11 C7 Fe1 68.5(14) . . ? C8 C7 Fe1 69.6(14) . . ? P1 C7 Fe1 126.3(11) . . ? C9 C8 C7 104(3) . . ? C9 C8 Fe1 70.0(17) . . ? C7 C8 Fe1 68.1(15) . . ? C9 C8 H8 127.8 . . ? C7 C8 H8 127.8 . . ? Fe1 C8 H8 127.8 . . ? C10 C9 C8 110(3) . . ? C10 C9 Fe1 69(2) . . ? C8 C9 Fe1 68.6(14) . . ? C10 C9 H9 124.9 . . ? C8 C9 H9 124.9 . . ? Fe1 C9 H9 124.9 . . ? C9 C10 C11 110(3) . . ? C9 C10 Fe1 71.5(19) . . ? C11 C10 Fe1 69.2(18) . . ? C9 C10 H10 125.0 . . ? C11 C10 H10 125.0 . . ? Fe1 C10 H10 125.0 . . ? C10 C11 C7 107(3) . . ? C10 C11 Fe1 70.4(19) . . ? C7 C11 Fe1 69.2(13) . . ? C10 C11 H11 126.4 . . ? C7 C11 H11 126.4 . . ? Fe1 C11 H11 126.4 . . ? C16 C12 C13 104.1(19) . . ? C16 C12 P2 131.6(17) . . ? C13 C12 P2 124.2(16) . . ? C16 C12 Fe1 68.6(12) . . ? C13 C12 Fe1 67.8(12) . . ? P2 C12 Fe1 124.9(10) . . ? C14 C13 C12 112(2) . . ? C14 C13 Fe1 72.9(15) . . ? C12 C13 Fe1 70.4(13) . . ? C14 C13 H13 124.1 . . ? C12 C13 H13 124.1 . . ? Fe1 C13 H13 124.1 . . ? C13 C14 C15 107(2) . . ? C13 C14 Fe1 66.9(14) . . ? C15 C14 Fe1 69.0(15) . . ? C13 C14 H14 126.7 . . ? C15 C14 H14 126.7 . . ? Fe1 C14 H14 126.7 . . ? C14 C15 C16 107(2) . . ? C14 C15 Fe1 71.0(14) . . ? C16 C15 Fe1 67.5(13) . . ? C14 C15 H15 126.3 . . ? C16 C15 H15 126.3 . . ? Fe1 C15 H15 126.3 . . ? C12 C16 C15 110(2) . . ? C12 C16 Fe1 70.4(12) . . ? C15 C16 Fe1 70.6(13) . . ? C12 C16 H16 125.0 . . ? C15 C16 H16 125.0 . . ? Fe1 C16 H16 125.0 . . ? C21 C17 C18 106(2) . . ? C21 C17 P3 122.8(16) . . ? C18 C17 P3 130.9(17) . . ? C21 C17 Fe2 69.9(13) . . ? C18 C17 Fe2 68.6(14) . . ? P3 C17 Fe2 123.7(10) . . ? C19 C18 C17 108(2) . . ? C19 C18 Fe2 73.1(14) . . ? C17 C18 Fe2 68.8(13) . . ? C19 C18 H18 125.8 . . ? C17 C18 H18 125.8 . . ? Fe2 C18 H18 125.8 . . ? C20 C19 C18 108(2) . . ? C20 C19 Fe2 68.8(13) . . ? C18 C19 Fe2 66.7(12) . . ? C20 C19 H19 125.6 . . ? C18 C19 H19 125.6 . . ? Fe2 C19 H19 125.6 . . ? C19 C20 C21 110(2) . . ? C19 C20 Fe2 71.9(13) . . ? C21 C20 Fe2 69.0(12) . . ? C19 C20 H20 125.0 . . ? C21 C20 H20 125.0 . . ? Fe2 C20 H20 125.0 . . ? C20 C21 C17 107(2) . . ? C20 C21 Fe2 69.9(13) . . ? C17 C21 Fe2 67.8(13) . . ? C20 C21 H21 126.7 . . ? C17 C21 H21 126.7 . . ? Fe2 C21 H21 126.7 . . ? C23 C22 C26 107.4(18) . . ? C23 C22 P4 129.7(17) . . ? C26 C22 P4 122.9(17) . . ? C23 C22 Fe2 70.5(13) . . ? C26 C22 Fe2 69.0(11) . . ? P4 C22 Fe2 124.3(11) . . ? C22 C23 C24 110(2) . . ? C22 C23 Fe2 69.5(13) . . ? C24 C23 Fe2 72.1(14) . . ? C22 C23 H23 125.1 . . ? C24 C23 H23 125.1 . . ? Fe2 C23 H23 125.1 . . ? C25 C24 C23 107(2) . . ? C25 C24 Fe2 70.1(14) . . ? C23 C24 Fe2 67.9(14) . . ? C25 C24 H24 126.3 . . ? C23 C24 H24 126.3 . . ? Fe2 C24 H24 126.3 . . ? C24 C25 C26 109(2) . . ? C24 C25 Fe2 70.8(14) . . ? C26 C25 Fe2 67.4(12) . . ? C24 C25 H25 125.5 . . ? C26 C25 H25 125.5 . . ? Fe2 C25 H25 125.5 . . ? C25 C26 C22 106(2) . . ? C25 C26 Fe2 71.8(12) . . ? C22 C26 Fe2 69.1(12) . . ? C25 C26 H26 126.8 . . ? C22 C26 H26 126.8 . . ? Fe2 C26 H26 126.8 . . ? C2A C1A C6A 120.0 . . ? C2A C1A P1 118.8(2) . . ? C6A C1A P1 121.0(2) . . ? C1A C2A C3A 120.0 . . ? C1A C2A H2A1 120.0 . . ? C3A C2A H2A1 120.0 . . ? C4A C3A C2A 120.0 . . ? C4A C3A H3A 120.0 . . ? C2A C3A H3A 120.0 . . ? C3A C4A C5A 120.0 . . ? C3A C4A H4A 120.0 . . ? C5A C4A H4A 120.0 . . ? C4A C5A C6A 120.0 . . ? C4A C5A H5A 120.0 . . ? C6A C5A H5A 120.0 . . ? C5A C6A C1A 120.0 . . ? C5A C6A H6A1 120.0 . . ? C1A C6A H6A1 120.0 . . ? C2B C1B C6B 120.0 . . ? C2B C1B P1 118.4(2) . . ? C6B C1B P1 121.5(2) . . ? C1B C2B C3B 120.0 . . ? C1B C2B H2B1 120.0 . . ? C3B C2B H2B1 120.0 . . ? C4B C3B C2B 120.0 . . ? C4B C3B H3B 120.0 . . ? C2B C3B H3B 120.0 . . ? C3B C4B C5B 120.0 . . ? C3B C4B H4B 120.0 . . ? C5B C4B H4B 120.0 . . ? C6B C5B C4B 120.0 . . ? C6B C5B H5B 120.0 . . ? C4B C5B H5B 120.0 . . ? C5B C6B C1B 120.0 . . ? C5B C6B H6B1 120.0 . . ? C1B C6B H6B1 120.0 . . ? C2C C1C C6C 120.0 . . ? C2C C1C P2 118.5(2) . . ? C6C C1C P2 121.1(2) . . ? C3C C2C C1C 120.0 . . ? C3C C2C H2C 120.0 . . ? C1C C2C H2C 120.0 . . ? C2C C3C C4C 120.0 . . ? C2C C3C H3C 120.0 . . ? C4C C3C H3C 120.0 . . ? C5C C4C C3C 120.0 . . ? C5C C4C H4C 120.0 . . ? C3C C4C H4C 120.0 . . ? C4C C5C C6C 120.0 . . ? C4C C5C H5C 120.0 . . ? C6C C5C H5C 120.0 . . ? C5C C6C C1C 120.0 . . ? C5C C6C H6C1 120.0 . . ? C1C C6C H6C1 120.0 . . ? C2D C1D C6D 120.0 . . ? C2D C1D P2 120.9(2) . . ? C6D C1D P2 119.1(2) . . ? C1D C2D C3D 120.0 . . ? C1D C2D H2D 120.0 . . ? C3D C2D H2D 120.0 . . ? C2D C3D C4D 120.0 . . ? C2D C3D H3D 120.0 . . ? C4D C3D H3D 120.0 . . ? C5D C4D C3D 120.0 . . ? C5D C4D H4D 120.0 . . ? C3D C4D H4D 120.0 . . ? C4D C5D C6D 120.0 . . ? C4D C5D H5D 120.0 . . ? C6D C5D H5D 120.0 . . ? C5D C6D C1D 120.0 . . ? C5D C6D H6D 120.0 . . ? C1D C6D H6D 120.0 . . ? C2E C1E C6E 120.0 . . ? C2E C1E P3 120.7(2) . . ? C6E C1E P3 119.3(2) . . ? C1E C2E C3E 120.0 . . ? C1E C2E H2E 120.0 . . ? C3E C2E H2E 120.0 . . ? C4E C3E C2E 120.0 . . ? C4E C3E H3E 120.0 . . ? C2E C3E H3E 120.0 . . ? C3E C4E C5E 120.0 . . ? C3E C4E H4E 120.0 . . ? C5E C4E H4E 120.0 . . ? C6E C5E C4E 120.0 . . ? C6E C5E H5E 120.0 . . ? C4E C5E H5E 120.0 . . ? C5E C6E C1E 120.0 . . ? C5E C6E H6E 120.0 . . ? C1E C6E H6E 120.0 . . ? C2F C1F C6F 120.0 . . ? C2F C1F P3 119.5(2) . . ? C6F C1F P3 120.5(2) . . ? C1F C2F C3F 120.0 . . ? C1F C2F H2F 120.0 . . ? C3F C2F H2F 120.0 . . ? C4F C3F C2F 120.0 . . ? C4F C3F H3F 120.0 . . ? C2F C3F H3F 120.0 . . ? C3F C4F C5F 120.0 . . ? C3F C4F H4F 120.0 . . ? C5F C4F H4F 120.0 . . ? C6F C5F C4F 120.0 . . ? C6F C5F H5F 120.0 . . ? C4F C5F H5F 120.0 . . ? C5F C6F C1F 120.0 . . ? C5F C6F H6F 120.0 . . ? C1F C6F H6F 120.0 . . ? C2G C1G C6G 120.0 . . ? C2G C1G P4 121.0(2) . . ? C6G C1G P4 118.7(2) . . ? C1G C2G C3G 120.0 . . ? C1G C2G H2G 120.0 . . ? C3G C2G H2G 120.0 . . ? C2G C3G C4G 120.0 . . ? C2G C3G H3G 120.0 . . ? C4G C3G H3G 120.0 . . ? C3G C4G C5G 120.0 . . ? C3G C4G H4G 120.0 . . ? C5G C4G H4G 120.0 . . ? C6G C5G C4G 120.0 . . ? C6G C5G H5G 120.0 . . ? C4G C5G H5G 120.0 . . ? C5G C6G C1G 120.0 . . ? C5G C6G H6G 120.0 . . ? C1G C6G H6G 120.0 . . ? C2H C1H C6H 120.0 . . ? C2H C1H P4 120.6(2) . . ? C6H C1H P4 119.3(2) . . ? C1H C2H C3H 120.0 . . ? C1H C2H H2H 120.0 . . ? C3H C2H H2H 120.0 . . ? C4H C3H C2H 120.0 . . ? C4H C3H H3H 120.0 . . ? C2H C3H H3H 120.0 . . ? C3H C4H C5H 120.0 . . ? C3H C4H H4H 120.0 . . ? C5H C4H H4H 120.0 . . ? C6H C5H C4H 120.0 . . ? C6H C5H H5H 120.0 . . ? C4H C5H H5H 120.0 . . ? C5H C6H C1H 120.0 . . ? C5H C6H H6H 120.0 . . ? C1H C6H H6H 120.0 . . ? F1 P5 F5 91.5(11) . . ? F1 P5 F2 88.3(10) . . ? F5 P5 F2 92.4(10) . . ? F1 P5 F6 89.5(12) . . ? F5 P5 F6 178.9(13) . . ? F2 P5 F6 88.0(10) . . ? F1 P5 F4 90.3(10) . . ? F5 P5 F4 88.3(10) . . ? F2 P5 F4 178.4(11) . . ? F6 P5 F4 91.4(9) . . ? F1 P5 F3 178.3(11) . . ? F5 P5 F3 89.8(12) . . ? F2 P5 F3 90.7(11) . . ? F6 P5 F3 89.2(13) . . ? F4 P5 F3 90.7(10) . . ? F10 P6 F7 89.8(12) . . ? F10 P6 F8 177.8(12) . . ? F7 P6 F8 92.4(12) . . ? F10 P6 F11 88.9(9) . . ? F7 P6 F11 91.3(9) . . ? F8 P6 F11 91.1(10) . . ? F10 P6 F9 88.0(10) . . ? F7 P6 F9 177.1(12) . . ? F8 P6 F9 89.8(11) . . ? F11 P6 F9 90.6(9) . . ? F10 P6 F12 88.4(8) . . ? F7 P6 F12 88.8(8) . . ? F8 P6 F12 91.6(8) . . ? F11 P6 F12 177.4(10) . . ? F9 P6 F12 89.2(8) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 5.034 _refine_diff_density_min -3.060 _refine_diff_density_rms 0.223 # Attachment '16.cif' data_7231 _database_code_depnum_ccdc_archive 'CCDC 745471' #TrackingRef '16.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C85 H80 Ag2 Cl9 F12 N2 O13 P4 Pt2 S6' _chemical_formula_weight 2806.68 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' 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.1043(7) _cell_length_b 28.3587(15) _cell_length_c 25.2420(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.334(2) _cell_angle_gamma 90.00 _cell_volume 10096.1(9) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 897 _cell_measurement_theta_min 2.69 _cell_measurement_theta_max 21.68 _exptl_crystal_description BLOCK _exptl_crystal_colour COLOURLESS _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas 'Not Measured' _exptl_crystal_density_diffrn 1.843 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5480 _exptl_absorpt_coefficient_mu 3.651 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.2965 _exptl_absorpt_correction_T_max 0.6684 _exptl_absorpt_process_details 'Sadabs, (Sheldrick 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(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 59046 _diffrn_reflns_av_R_equivalents 0.0643 _diffrn_reflns_av_sigmaI/netI 0.0678 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.61 _diffrn_reflns_theta_max 25.00 _reflns_number_total 17781 _reflns_number_gt 13504 _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. The solvent CH2Cl2 with the restrains as C-Cl 1.75(2). The H2O is restrained in H1O-O1W/H2O-O1W 0.85(2). Partial occupancies were used for some of the solvents. ; _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^)+(0.0414P)^2^+1.8887P] 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 17781 _refine_ls_number_parameters 1237 _refine_ls_number_restraints 71 _refine_ls_R_factor_all 0.0653 _refine_ls_R_factor_gt 0.0427 _refine_ls_wR_factor_ref 0.0964 _refine_ls_wR_factor_gt 0.0892 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.004 _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 1.033041(16) 0.760877(8) 0.669438(9) 0.01850(7) Uani 1 1 d . . . Pt2 Pt 0.824693(16) 0.719173(8) 0.607969(9) 0.01859(7) Uani 1 1 d . . . Ag1 Ag 0.85179(5) 0.70296(3) 0.76600(2) 0.0580(2) Uani 1 1 d . . . Ag2 Ag 0.80452(4) 0.83102(2) 0.69171(2) 0.04246(15) Uani 1 1 d . . . P1 P 1.07091(11) 0.77258(6) 0.75739(6) 0.0203(4) Uani 1 1 d . . . P2 P 1.18389(11) 0.75326(6) 0.63778(6) 0.0221(4) Uani 1 1 d . . . P3 P 0.79029(11) 0.69473(6) 0.52355(6) 0.0220(4) Uani 1 1 d . . . P4 P 0.69694(11) 0.68556(6) 0.64929(6) 0.0219(4) Uani 1 1 d . . . S1 S 0.87152(10) 0.75350(6) 0.68927(6) 0.0230(3) Uani 1 1 d . . . S2 S 0.96935(10) 0.75417(6) 0.58215(6) 0.0228(3) Uani 1 1 d . . . S3 S 0.74996(16) 0.67556(7) 0.88053(8) 0.0488(5) Uani 1 1 d . . . C1 C 0.9339(4) 0.8140(2) 0.5628(2) 0.0319(16) Uani 1 1 d . . . H1A H 0.8682 0.8140 0.5499 0.038 Uiso 1 1 calc R . . H1B H 0.9383 0.8353 0.5933 0.038 Uiso 1 1 calc R . . C2 C 0.9995(5) 0.8302(2) 0.5196(3) 0.0347(17) Uani 1 1 d . . . H2A H 1.0636 0.8338 0.5343 0.042 Uiso 1 1 calc R . . H2B H 1.0020 0.8060 0.4919 0.042 Uiso 1 1 calc R . . C3 C 0.9256(5) 0.9092(3) 0.5187(3) 0.051(2) Uani 1 1 d . . . H3 H 0.9065 0.9096 0.5543 0.061 Uiso 1 1 calc R . . C4 C 0.9856(7) 0.8874(3) 0.4444(3) 0.076(3) Uani 1 1 d . . . H4 H 1.0161 0.8694 0.4184 0.092 Uiso 1 1 calc R . . C5 C 0.9494(8) 0.9300(4) 0.4383(4) 0.087(3) Uani 1 1 d . . . H5 H 0.9502 0.9479 0.4069 0.104 Uiso 1 1 calc R . . C6 C 0.8621(6) 0.9883(3) 0.4959(4) 0.088(4) Uani 1 1 d . . . H6A H 0.7977 0.9869 0.4822 0.132 Uiso 1 1 calc R . . H6B H 0.8956 1.0141 0.4791 0.132 Uiso 1 1 calc R . . H6C H 0.8606 0.9935 0.5339 0.132 Uiso 1 1 calc R . . N1 N 0.9701(4) 0.8746(2) 0.4961(2) 0.0422(16) Uani 1 1 d . . . N2 N 0.9108(5) 0.9438(2) 0.4847(3) 0.059(2) Uani 1 1 d . . . C1A C 0.9739(4) 0.8044(2) 0.7891(2) 0.0245(14) Uani 1 1 d . . . C2A C 0.9505(4) 0.8495(2) 0.7714(3) 0.0300(16) Uani 1 1 d . . . H2A1 H 0.9869 0.8640 0.7449 0.036 Uiso 1 1 calc R . . C3A C 0.8739(5) 0.8732(2) 0.7927(3) 0.0358(17) Uani 1 1 d . . . H3A H 0.8590 0.9037 0.7807 0.043 Uiso 1 1 calc R . . C4A C 0.8195(5) 0.8526(3) 0.8313(3) 0.0419(19) Uani 1 1 d . . . H4A H 0.7681 0.8692 0.8458 0.050 Uiso 1 1 calc R . . C5A C 0.8400(5) 0.8081(3) 0.8486(3) 0.0394(18) Uani 1 1 d . . . H5A H 0.8014 0.7939 0.8743 0.047 Uiso 1 1 calc R . . C6A C 0.9176(4) 0.7835(2) 0.8287(2) 0.0272(15) Uani 1 1 d . . . H6A1 H 0.9323 0.7533 0.8416 0.033 Uiso 1 1 calc R . . C1B C 1.1728(4) 0.8104(2) 0.7710(2) 0.0228(14) Uani 1 1 d . . . C2B C 1.1842(4) 0.8513(2) 0.7415(3) 0.0319(16) Uani 1 1 d . . . H2B1 H 1.1403 0.8587 0.7146 0.038 Uiso 1 1 calc R . . C3B C 1.2593(5) 0.8812(3) 0.7513(3) 0.0430(19) Uani 1 1 d . . . H3B H 1.2652 0.9091 0.7315 0.052 Uiso 1 1 calc R . . C4B C 1.3252(5) 0.8708(3) 0.7894(3) 0.046(2) Uani 1 1 d . . . H4B H 1.3765 0.8913 0.7954 0.055 Uiso 1 1 calc R . . C5B C 1.3166(5) 0.8308(3) 0.8187(3) 0.0398(19) Uani 1 1 d . . . H5B H 1.3619 0.8238 0.8450 0.048 Uiso 1 1 calc R . . C6B C 1.2411(4) 0.7999(3) 0.8100(3) 0.0329(16) Uani 1 1 d . . . H6B1 H 1.2359 0.7722 0.8303 0.039 Uiso 1 1 calc R . . C1C C 1.0835(4) 0.7186(2) 0.7945(2) 0.0240(14) Uani 1 1 d . . . C2C C 1.0768(5) 0.6756(2) 0.7688(3) 0.0327(16) Uani 1 1 d . . . H2C H 1.0660 0.6748 0.7320 0.039 Uiso 1 1 calc R . . C3C C 1.0857(6) 0.6339(2) 0.7966(3) 0.049(2) Uani 1 1 d . . . H3C H 1.0810 0.6049 0.7786 0.059 Uiso 1 1 calc R . . C4C C 1.1014(6) 0.6345(3) 0.8506(3) 0.047(2) Uani 1 1 d . . . H4C H 1.1082 0.6061 0.8693 0.057 Uiso 1 1 calc R . . C5C C 1.1072(5) 0.6770(2) 0.8770(3) 0.0372(18) Uani 1 1 d . . . H5C H 1.1172 0.6774 0.9138 0.045 Uiso 1 1 calc R . . C6C C 1.0984(4) 0.7187(2) 0.8498(2) 0.0272(15) Uani 1 1 d . . . H6C1 H 1.1023 0.7475 0.8682 0.033 Uiso 1 1 calc R . . C1D C 1.1818(4) 0.7133(2) 0.5810(2) 0.0246(15) Uani 1 1 d . . . C2D C 1.1353(4) 0.6701(2) 0.5867(3) 0.0310(16) Uani 1 1 d . . . H2D H 1.1025 0.6635 0.6182 0.037 Uiso 1 1 calc R . . C3D C 1.1372(5) 0.6372(2) 0.5467(3) 0.0361(17) Uani 1 1 d . . . H3D H 1.1080 0.6077 0.5514 0.043 Uiso 1 1 calc R . . C4D C 1.1819(5) 0.6474(3) 0.4997(3) 0.046(2) Uani 1 1 d . . . H4D H 1.1842 0.6248 0.4725 0.056 Uiso 1 1 calc R . . C5D C 1.2234(5) 0.6910(3) 0.4926(3) 0.049(2) Uani 1 1 d . . . H5D H 1.2516 0.6985 0.4601 0.058 Uiso 1 1 calc R . . C6D C 1.2237(5) 0.7239(3) 0.5332(3) 0.0348(17) Uani 1 1 d . . . H6D H 1.2524 0.7534 0.5281 0.042 Uiso 1 1 calc R . . C1E C 1.2713(4) 0.7268(2) 0.6824(2) 0.0255(15) Uani 1 1 d . . . C2E C 1.3378(4) 0.7543(3) 0.7088(3) 0.0334(17) Uani 1 1 d . . . H2E H 1.3401 0.7870 0.7026 0.040 Uiso 1 1 calc R . . C3E C 1.4008(5) 0.7339(3) 0.7441(3) 0.0400(19) Uani 1 1 d . . . H3E H 1.4450 0.7530 0.7620 0.048 Uiso 1 1 calc R . . C4E C 1.4003(5) 0.6868(3) 0.7536(3) 0.0429(19) Uani 1 1 d . . . H4E H 1.4440 0.6734 0.7774 0.051 Uiso 1 1 calc R . . C5E C 1.3347(5) 0.6591(3) 0.7279(3) 0.044(2) Uani 1 1 d . . . H5E H 1.3337 0.6264 0.7341 0.053 Uiso 1 1 calc R . . C6E C 1.2700(5) 0.6789(3) 0.6927(3) 0.0367(17) Uani 1 1 d . . . H6E H 1.2248 0.6596 0.6758 0.044 Uiso 1 1 calc R . . C1F C 1.2361(4) 0.8075(2) 0.6140(2) 0.0249(15) Uani 1 1 d . . . C2F C 1.1823(5) 0.8478(2) 0.6112(2) 0.0295(16) Uani 1 1 d . . . H2F H 1.1187 0.8471 0.6219 0.035 Uiso 1 1 calc R . . C3F C 1.2212(5) 0.8893(3) 0.5927(3) 0.0421(19) Uani 1 1 d . . . H3F H 1.1838 0.9167 0.5906 0.050 Uiso 1 1 calc R . . C4F C 1.3147(6) 0.8906(3) 0.5773(3) 0.046(2) Uani 1 1 d . . . H4F H 1.3407 0.9191 0.5648 0.055 Uiso 1 1 calc R . . C5F C 1.3709(5) 0.8506(3) 0.5798(3) 0.0420(19) Uani 1 1 d . . . H5F H 1.4346 0.8518 0.5691 0.050 Uiso 1 1 calc R . . C6F C 1.3323(5) 0.8092(3) 0.5982(3) 0.0363(17) Uani 1 1 d . . . H6F H 1.3700 0.7819 0.6004 0.044 Uiso 1 1 calc R . . C1G C 0.8582(4) 0.7252(2) 0.4718(2) 0.0257(15) Uani 1 1 d . . . C2G C 0.8200(4) 0.7613(2) 0.4418(2) 0.0277(15) Uani 1 1 d . . . H2G H 0.7581 0.7719 0.4486 0.033 Uiso 1 1 calc R . . C3G C 0.8723(5) 0.7821(3) 0.4016(2) 0.0360(17) Uani 1 1 d . . . H3G H 0.8455 0.8064 0.3811 0.043 Uiso 1 1 calc R . . C4G C 0.9637(5) 0.7671(3) 0.3919(3) 0.0376(18) Uani 1 1 d . . . H4G H 0.9996 0.7814 0.3650 0.045 Uiso 1 1 calc R . . C5G C 1.0019(5) 0.7312(3) 0.4216(2) 0.0367(18) Uani 1 1 d . . . H5G H 1.0639 0.7208 0.4149 0.044 Uiso 1 1 calc R . . C6G C 0.9498(4) 0.7104(3) 0.4612(2) 0.0316(16) Uani 1 1 d . . . H6G H 0.9767 0.6858 0.4813 0.038 Uiso 1 1 calc R . . C1H C 0.6676(4) 0.7064(2) 0.5044(2) 0.0226(14) Uani 1 1 d . . . C2H C 0.6312(4) 0.7509(2) 0.5168(2) 0.0260(15) Uani 1 1 d . . . H2H H 0.6678 0.7724 0.5366 0.031 Uiso 1 1 calc R . . C3H C 0.5409(5) 0.7632(2) 0.4999(3) 0.0323(16) Uani 1 1 d . . . H3H H 0.5172 0.7934 0.5072 0.039 Uiso 1 1 calc R . . C4H C 0.4865(5) 0.7317(3) 0.4730(3) 0.0368(18) Uani 1 1 d . . . H4H H 0.4251 0.7403 0.4619 0.044 Uiso 1 1 calc R . . C5H C 0.5205(5) 0.6874(3) 0.4616(3) 0.0355(17) Uani 1 1 d . . . H5H H 0.4817 0.6657 0.4434 0.043 Uiso 1 1 calc R . . C6H C 0.6105(4) 0.6745(2) 0.4767(2) 0.0311(16) Uani 1 1 d . . . H6H H 0.6336 0.6443 0.4684 0.037 Uiso 1 1 calc R . . C1I C 0.8200(4) 0.6343(2) 0.5100(2) 0.0251(15) Uani 1 1 d . . . C2I C 0.8647(4) 0.6071(2) 0.5480(3) 0.0324(16) Uani 1 1 d . . . H2I H 0.8735 0.6192 0.5823 0.039 Uiso 1 1 calc R . . C3I C 0.8968(5) 0.5620(3) 0.5363(3) 0.0410(18) Uani 1 1 d . . . H3I H 0.9264 0.5436 0.5626 0.049 Uiso 1 1 calc R . . C4I C 0.8852(5) 0.5447(3) 0.4865(3) 0.048(2) Uani 1 1 d . . . H4I H 0.9066 0.5141 0.4786 0.058 Uiso 1 1 calc R . . C5I C 0.8429(5) 0.5712(3) 0.4476(3) 0.0396(18) Uani 1 1 d . . . H5I H 0.8353 0.5588 0.4133 0.047 Uiso 1 1 calc R . . C6I C 0.8118(5) 0.6155(2) 0.4590(2) 0.0318(16) Uani 1 1 d . . . H6I H 0.7842 0.6338 0.4320 0.038 Uiso 1 1 calc R . . C1J C 0.5976(4) 0.6580(2) 0.6151(2) 0.0219(14) Uani 1 1 d . . . C2J C 0.5081(4) 0.6777(3) 0.6116(3) 0.0328(16) Uani 1 1 d . . . H2J H 0.4974 0.7079 0.6259 0.039 Uiso 1 1 calc R . . C3J C 0.4346(5) 0.6541(3) 0.5877(3) 0.0428(19) Uani 1 1 d . . . H3J H 0.3742 0.6680 0.5855 0.051 Uiso 1 1 calc R . . C4J C 0.4501(5) 0.6097(3) 0.5668(3) 0.045(2) Uani 1 1 d . . . H4J H 0.3995 0.5932 0.5511 0.054 Uiso 1 1 calc R . . C5J C 0.5386(5) 0.5892(3) 0.5689(3) 0.0413(19) Uani 1 1 d . . . H5J H 0.5489 0.5593 0.5539 0.050 Uiso 1 1 calc R . . C6J C 0.6126(5) 0.6134(2) 0.5933(3) 0.0340(17) Uani 1 1 d . . . H6J H 0.6731 0.5996 0.5952 0.041 Uiso 1 1 calc R . . C1K C 0.7323(4) 0.6382(2) 0.6940(2) 0.0253(15) Uani 1 1 d . . . C2K C 0.8253(5) 0.6238(2) 0.6997(2) 0.0271(15) Uani 1 1 d . . . H2K H 0.8736 0.6395 0.6813 0.033 Uiso 1 1 calc R . . C3K C 0.8475(6) 0.5862(3) 0.7326(3) 0.044(2) Uani 1 1 d . . . H3K H 0.9107 0.5761 0.7360 0.053 Uiso 1 1 calc R . . C4K C 0.7777(6) 0.5638(3) 0.7600(3) 0.048(2) Uani 1 1 d . . . H4K H 0.7934 0.5387 0.7827 0.057 Uiso 1 1 calc R . . C5K C 0.6851(5) 0.5775(3) 0.7549(3) 0.0435(19) Uani 1 1 d . . . H5K H 0.6375 0.5616 0.7737 0.052 Uiso 1 1 calc R . . C6K C 0.6614(5) 0.6148(2) 0.7220(3) 0.0355(17) Uani 1 1 d . . . H6K H 0.5979 0.6244 0.7185 0.043 Uiso 1 1 calc R . . C1L C 0.6466(4) 0.7322(2) 0.6906(2) 0.0237(15) Uani 1 1 d . . . C2L C 0.6207(4) 0.7743(2) 0.6653(3) 0.0319(16) Uani 1 1 d . . . H2L H 0.6187 0.7762 0.6281 0.038 Uiso 1 1 calc R . . C3L C 0.5982(5) 0.8130(2) 0.6961(3) 0.0400(18) Uani 1 1 d . . . H3L H 0.5797 0.8413 0.6796 0.048 Uiso 1 1 calc R . . C4L C 0.6024(5) 0.8107(3) 0.7505(3) 0.047(2) Uani 1 1 d . . . H4L H 0.5886 0.8376 0.7709 0.056 Uiso 1 1 calc R . . C5L C 0.6270(5) 0.7689(3) 0.7751(3) 0.041(2) Uani 1 1 d . . . H5L H 0.6291 0.7673 0.8123 0.049 Uiso 1 1 calc R . . C6L C 0.6486(4) 0.7293(2) 0.7451(3) 0.0282(16) Uani 1 1 d . . . H6L H 0.6644 0.7007 0.7618 0.034 Uiso 1 1 calc R . . C1W C 0.8980(6) 0.4464(4) 0.6486(4) 0.091(4) Uani 1 1 d . . . H1W H 0.9484 0.4707 0.6479 0.109 Uiso 1 1 calc R . . C3W C 0.0339(6) 0.4893(3) 0.8242(3) 0.057(2) Uani 1 1 d . . . H3W H 0.0271 0.4976 0.7863 0.068 Uiso 1 1 calc R . . Cl1S Cl 0.85848(17) 0.43984(8) 0.71619(9) 0.0688(7) Uani 1 1 d . . . Cl2S Cl 0.94582(19) 0.39385(12) 0.62657(10) 0.0953(9) Uani 1 1 d . . . Cl3S Cl 0.8050(3) 0.46583(13) 0.61049(15) 0.1457(17) Uani 1 1 d . . . Cl7S Cl 0.14946(17) 0.50174(8) 0.84409(11) 0.0765(7) Uani 1 1 d . . . Cl8S Cl 0.0127(2) 0.42894(9) 0.83100(12) 0.1007(10) Uani 1 1 d . . . Cl9S Cl -0.0458(2) 0.52287(11) 0.86023(12) 0.0973(9) Uani 1 1 d . . . C1S C 0.5929(6) 0.9207(3) 0.5048(3) 0.050(2) Uani 1 1 d . . . C2S C 0.2162(6) 0.5347(3) 0.6790(3) 0.053(2) Uani 1 1 d . . . C3S C 0.7685(7) 0.6231(5) 0.9239(4) 0.079(3) Uani 1 1 d . . . C4S C 0.0575(8) 0.9825(4) 0.7021(5) 0.082(3) Uani 1 1 d . . . F1 F 0.6371(4) 0.9500(2) 0.4723(2) 0.0886(18) Uani 1 1 d . . . F2 F 0.5349(3) 0.89458(18) 0.47530(18) 0.0678(14) Uani 1 1 d . . . F3 F 0.5375(4) 0.94610(19) 0.5356(2) 0.0821(17) Uani 1 1 d . . . F4 F 0.2406(3) 0.54839(19) 0.7269(2) 0.0758(16) Uani 1 1 d . . . F5 F 0.2678(4) 0.5592(2) 0.6447(2) 0.0919(18) Uani 1 1 d . . . F6 F 0.2382(4) 0.48957(19) 0.6742(2) 0.0861(18) Uani 1 1 d . . . F7 F 0.8498(5) 0.6231(4) 0.9414(3) 0.203(5) Uani 1 1 d U . . F8 F 0.7076(4) 0.6266(3) 0.9629(2) 0.113(2) Uani 1 1 d U . . F9 F 0.7501(7) 0.5857(3) 0.8957(4) 0.161(4) Uani 1 1 d U . . F10 F 0.0573(8) 0.9647(3) 0.7493(3) 0.175(4) Uani 1 1 d . . . F11 F 0.1418(5) 0.9746(3) 0.6847(5) 0.199(5) Uani 1 1 d . . . F12 F 0.0492(4) 1.02807(19) 0.7062(2) 0.0898(18) Uani 1 1 d . . . S1S S 0.67500(13) 0.88455(7) 0.54145(7) 0.0380(4) Uani 1 1 d . . . S2S S 0.09041(13) 0.54426(6) 0.66664(7) 0.0368(4) Uani 1 1 d . . . S3S S -0.02749(16) 0.95548(8) 0.65979(9) 0.0545(6) Uani 1 1 d . . . O1S O 0.7273(3) 0.86069(19) 0.5011(2) 0.0544(15) Uani 1 1 d . . . O2S O 0.7296(4) 0.91799(19) 0.5714(2) 0.0542(15) Uani 1 1 d . . . O3S O 0.6154(4) 0.85508(17) 0.5733(2) 0.0487(14) Uani 1 1 d . . . O4S O 0.0797(4) 0.59365(16) 0.6733(2) 0.0495(14) Uani 1 1 d . . . O5S O 0.0760(4) 0.52681(19) 0.61433(19) 0.0559(15) Uani 1 1 d . . . O6S O 0.0464(4) 0.51668(19) 0.7072(2) 0.0557(15) Uani 1 1 d . . . O7S O 0.8225(4) 0.6684(2) 0.8410(2) 0.0598(16) Uani 1 1 d . . . O8S O 0.7649(8) 0.7137(3) 0.9148(3) 0.157(4) Uani 1 1 d U . . O9S O 0.6564(4) 0.6682(3) 0.8613(2) 0.091(2) Uani 1 1 d U . . O10S O -0.0078(4) 0.90629(19) 0.6600(2) 0.0658(17) Uani 1 1 d . . . O11S O -0.1131(4) 0.9678(2) 0.6868(4) 0.114(3) Uani 1 1 d . . . O12S O -0.0143(8) 0.9773(3) 0.6115(3) 0.147(4) Uani 1 1 d . . . O1W O 0.7482(4) 0.90238(18) 0.6790(2) 0.0439(13) Uani 1 1 d D . . H1O H 0.731(5) 0.901(3) 0.6468(12) 0.053 Uiso 1 1 d D . . H2O H 0.794(4) 0.921(2) 0.685(3) 0.053 Uiso 1 1 d D . . Cl4S Cl 0.3979(4) 0.40952(18) 0.63508(16) 0.0616(11) Uani 0.794(5) 1 d PDU A 1 Cl5S Cl 0.3863(2) 0.47903(11) 0.55194(12) 0.0792(12) Uani 0.794(5) 1 d PDU A 1 Cl6S Cl 0.5652(3) 0.4535(2) 0.5955(3) 0.184(3) Uani 0.794(5) 1 d PDU A 1 C2W C 0.4442(5) 0.4613(3) 0.6094(4) 0.062(3) Uani 0.794(5) 1 d PD A 1 H2W H 0.4378 0.4866 0.6362 0.075 Uiso 0.794(5) 1 calc PR A 1 Cl4A Cl 0.409(2) 0.4151(10) 0.6391(9) 0.112(5) Uiso 0.206(5) 1 d PD A 2 Cl5A Cl 0.5324(13) 0.4501(7) 0.5592(5) 0.112(5) Uiso 0.206(5) 1 d PD A 2 Cl6A Cl 0.5334(11) 0.4921(6) 0.6608(5) 0.112(5) Uiso 0.206(5) 1 d PD A 2 C2WA C 0.4603(13) 0.4660(8) 0.6126(7) 0.100 Uiso 0.206(5) 1 d PD A 2 H2WA H 0.4106 0.4884 0.6009 0.120 Uiso 0.206(5) 1 calc PR A 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 0.01678(12) 0.02253(14) 0.01618(13) -0.00049(10) -0.00066(9) -0.00157(10) Pt2 0.01740(12) 0.02222(14) 0.01615(13) -0.00029(10) -0.00109(9) -0.00041(10) Ag1 0.0593(4) 0.0872(5) 0.0275(3) 0.0154(3) -0.0071(3) -0.0354(4) Ag2 0.0450(3) 0.0351(3) 0.0473(4) 0.0019(3) 0.0026(3) 0.0063(3) P1 0.0202(8) 0.0229(9) 0.0176(8) -0.0010(7) -0.0007(7) -0.0015(7) P2 0.0190(8) 0.0275(10) 0.0198(9) -0.0007(7) 0.0011(7) -0.0019(7) P3 0.0215(8) 0.0278(10) 0.0167(8) -0.0013(7) -0.0032(7) 0.0014(7) P4 0.0195(8) 0.0243(9) 0.0218(9) 0.0012(7) 0.0004(7) -0.0012(7) S1 0.0169(8) 0.0333(10) 0.0187(8) -0.0043(7) -0.0006(6) -0.0014(7) S2 0.0200(8) 0.0303(9) 0.0181(8) 0.0009(7) -0.0007(6) -0.0019(7) S3 0.0658(15) 0.0433(12) 0.0375(12) 0.0060(9) 0.0108(10) 0.0024(11) C1 0.025(4) 0.045(4) 0.025(4) 0.010(3) -0.005(3) -0.008(3) C2 0.036(4) 0.037(4) 0.031(4) 0.009(3) -0.003(3) -0.008(3) C3 0.044(5) 0.047(5) 0.061(6) 0.024(5) -0.014(4) -0.011(4) C4 0.122(9) 0.058(7) 0.050(6) 0.032(5) -0.002(6) -0.022(6) C5 0.118(10) 0.069(8) 0.074(8) 0.040(6) -0.005(7) -0.015(7) C6 0.064(6) 0.049(6) 0.151(11) 0.041(6) -0.015(7) -0.005(5) N1 0.048(4) 0.038(4) 0.041(4) 0.019(3) -0.012(3) -0.012(3) N2 0.050(4) 0.044(5) 0.082(6) 0.028(4) -0.006(4) -0.007(4) C1A 0.022(3) 0.032(4) 0.019(3) -0.009(3) 0.001(3) -0.004(3) C2A 0.028(4) 0.021(4) 0.041(4) -0.003(3) 0.002(3) 0.001(3) C3A 0.032(4) 0.032(4) 0.043(4) -0.010(3) -0.008(3) 0.005(3) C4A 0.026(4) 0.064(6) 0.036(4) -0.014(4) 0.005(3) 0.012(4) C5A 0.028(4) 0.057(5) 0.033(4) -0.006(4) 0.003(3) 0.000(4) C6A 0.029(4) 0.037(4) 0.015(3) -0.002(3) -0.006(3) -0.003(3) C1B 0.018(3) 0.029(4) 0.021(3) -0.007(3) -0.002(3) -0.007(3) C2B 0.025(4) 0.038(4) 0.032(4) -0.001(3) 0.003(3) -0.005(3) C3B 0.046(5) 0.028(4) 0.055(5) 0.003(4) 0.000(4) -0.013(4) C4B 0.025(4) 0.053(5) 0.060(5) -0.010(4) -0.012(4) -0.015(4) C5B 0.028(4) 0.061(6) 0.030(4) -0.011(4) -0.007(3) -0.002(4) C6B 0.026(4) 0.041(4) 0.031(4) -0.001(3) -0.007(3) -0.007(3) C1C 0.021(3) 0.023(3) 0.028(4) -0.003(3) 0.001(3) -0.001(3) C2C 0.043(4) 0.033(4) 0.023(4) -0.004(3) 0.000(3) 0.005(3) C3C 0.082(6) 0.017(4) 0.047(5) -0.004(3) -0.003(4) 0.004(4) C4C 0.078(6) 0.027(4) 0.037(5) 0.007(4) 0.003(4) 0.000(4) C5C 0.058(5) 0.035(4) 0.019(4) 0.002(3) -0.003(3) -0.006(4) C6C 0.036(4) 0.023(3) 0.022(3) -0.002(3) -0.004(3) 0.001(3) C1D 0.018(3) 0.033(4) 0.023(4) -0.009(3) -0.008(3) 0.005(3) C2D 0.027(4) 0.037(4) 0.029(4) -0.002(3) -0.003(3) -0.001(3) C3D 0.040(4) 0.034(4) 0.034(4) -0.003(3) -0.009(3) -0.001(3) C4D 0.050(5) 0.056(5) 0.033(4) -0.025(4) -0.009(4) 0.001(4) C5D 0.047(5) 0.076(6) 0.023(4) -0.016(4) 0.004(3) -0.001(4) C6D 0.033(4) 0.042(4) 0.030(4) 0.003(3) 0.000(3) -0.006(3) C1E 0.017(3) 0.040(4) 0.020(3) -0.001(3) 0.002(3) 0.003(3) C2E 0.025(4) 0.038(4) 0.038(4) -0.008(3) -0.004(3) -0.001(3) C3E 0.022(4) 0.062(6) 0.036(4) -0.017(4) -0.011(3) 0.003(4) C4E 0.036(4) 0.054(5) 0.038(4) -0.002(4) -0.008(3) 0.011(4) C5E 0.055(5) 0.040(5) 0.038(4) 0.003(4) -0.017(4) 0.001(4) C6E 0.029(4) 0.043(5) 0.039(4) 0.002(3) -0.007(3) -0.008(3) C1F 0.021(3) 0.034(4) 0.020(3) -0.006(3) 0.002(3) -0.006(3) C2F 0.028(4) 0.030(4) 0.030(4) -0.004(3) -0.003(3) -0.001(3) C3F 0.057(5) 0.034(4) 0.035(4) -0.002(3) -0.001(4) -0.001(4) C4F 0.059(5) 0.045(5) 0.034(4) -0.001(4) 0.007(4) -0.028(4) C5F 0.039(4) 0.043(5) 0.044(5) -0.007(4) 0.012(4) -0.010(4) C6F 0.034(4) 0.038(4) 0.037(4) -0.006(3) 0.006(3) -0.005(3) C1G 0.028(4) 0.034(4) 0.015(3) -0.002(3) -0.003(3) -0.005(3) C2G 0.024(3) 0.034(4) 0.025(4) 0.003(3) -0.003(3) 0.001(3) C3G 0.044(4) 0.044(4) 0.019(4) 0.010(3) -0.007(3) -0.004(4) C4G 0.045(5) 0.047(5) 0.020(4) 0.007(3) 0.003(3) -0.007(4) C5G 0.036(4) 0.055(5) 0.020(4) -0.007(3) 0.009(3) 0.004(4) C6G 0.023(4) 0.052(5) 0.020(4) 0.000(3) -0.003(3) 0.001(3) C1H 0.020(3) 0.029(4) 0.018(3) 0.000(3) -0.002(3) 0.000(3) C2H 0.030(4) 0.028(4) 0.020(3) 0.003(3) -0.005(3) -0.003(3) C3H 0.032(4) 0.032(4) 0.033(4) 0.002(3) 0.006(3) 0.003(3) C4H 0.026(4) 0.051(5) 0.033(4) 0.012(3) -0.008(3) -0.002(3) C5H 0.034(4) 0.038(4) 0.034(4) 0.000(3) -0.008(3) -0.005(3) C6H 0.025(4) 0.041(4) 0.028(4) 0.001(3) -0.005(3) -0.001(3) C1I 0.019(3) 0.033(4) 0.024(4) 0.001(3) 0.003(3) 0.003(3) C2I 0.035(4) 0.029(4) 0.033(4) -0.002(3) -0.008(3) 0.003(3) C3I 0.048(5) 0.035(4) 0.039(5) 0.005(4) -0.003(4) 0.010(4) C4I 0.051(5) 0.031(4) 0.063(6) -0.008(4) 0.001(4) 0.012(4) C5I 0.044(4) 0.039(5) 0.036(4) -0.015(4) 0.000(4) 0.003(4) C6I 0.035(4) 0.038(4) 0.022(4) 0.001(3) -0.003(3) 0.005(3) C1J 0.019(3) 0.029(4) 0.017(3) 0.000(3) 0.000(3) -0.009(3) C2J 0.026(4) 0.040(4) 0.033(4) 0.003(3) 0.001(3) 0.004(3) C3J 0.023(4) 0.065(6) 0.040(5) 0.003(4) -0.006(3) -0.005(4) C4J 0.034(4) 0.057(6) 0.043(5) -0.001(4) -0.005(4) -0.027(4) C5J 0.044(5) 0.035(4) 0.045(5) -0.006(4) 0.000(4) -0.015(4) C6J 0.038(4) 0.035(4) 0.029(4) 0.003(3) -0.003(3) 0.001(3) C1K 0.027(4) 0.029(4) 0.021(3) -0.004(3) -0.002(3) -0.005(3) C2K 0.036(4) 0.025(4) 0.020(3) 0.002(3) 0.004(3) 0.011(3) C3K 0.050(5) 0.043(5) 0.039(5) 0.008(4) -0.003(4) 0.023(4) C4K 0.064(6) 0.038(5) 0.041(5) 0.018(4) -0.003(4) 0.011(4) C5K 0.049(5) 0.040(5) 0.042(5) 0.015(4) 0.000(4) -0.013(4) C6K 0.031(4) 0.033(4) 0.043(4) 0.008(3) 0.004(3) -0.001(3) C1L 0.019(3) 0.029(4) 0.024(4) -0.005(3) 0.001(3) -0.004(3) C2L 0.029(4) 0.029(4) 0.038(4) 0.002(3) 0.007(3) -0.003(3) C3L 0.034(4) 0.026(4) 0.060(5) 0.003(4) 0.003(4) 0.002(3) C4L 0.039(5) 0.041(5) 0.059(6) -0.022(4) 0.006(4) 0.001(4) C5L 0.025(4) 0.066(6) 0.033(4) -0.015(4) 0.007(3) -0.003(4) C6L 0.012(3) 0.040(4) 0.032(4) 0.001(3) -0.001(3) 0.003(3) C1W 0.053(6) 0.082(7) 0.138(10) 0.076(7) -0.048(6) -0.047(5) C3W 0.073(6) 0.058(6) 0.039(5) 0.008(4) -0.008(4) 0.001(5) Cl1S 0.0834(17) 0.0569(15) 0.0660(15) -0.0027(12) -0.0009(13) -0.0189(13) Cl2S 0.0719(18) 0.150(3) 0.0643(17) -0.0101(17) 0.0017(14) -0.0208(19) Cl3S 0.142(3) 0.122(3) 0.173(4) 0.091(3) -0.091(3) -0.054(2) Cl7S 0.0643(15) 0.0548(15) 0.110(2) 0.0083(14) -0.0031(14) -0.0082(12) Cl8S 0.122(2) 0.0555(16) 0.124(2) 0.0185(16) -0.059(2) -0.0257(16) Cl9S 0.0786(19) 0.118(2) 0.095(2) 0.0198(18) 0.0088(16) 0.0360(17) C1S 0.053(5) 0.057(6) 0.041(5) -0.002(4) -0.008(4) -0.003(4) C2S 0.049(5) 0.053(6) 0.057(6) -0.008(5) -0.007(4) -0.008(4) C3S 0.059(7) 0.141(12) 0.037(6) 0.013(6) 0.013(5) -0.008(7) C4S 0.072(8) 0.060(7) 0.113(10) 0.001(7) -0.004(7) -0.004(6) F1 0.090(4) 0.090(4) 0.086(4) 0.049(3) -0.023(3) -0.018(3) F2 0.055(3) 0.092(4) 0.056(3) -0.008(3) -0.021(3) 0.002(3) F3 0.103(4) 0.074(4) 0.068(4) -0.015(3) -0.008(3) 0.041(3) F4 0.064(3) 0.090(4) 0.073(4) -0.015(3) -0.029(3) -0.013(3) F5 0.061(3) 0.105(5) 0.110(5) 0.004(4) 0.031(3) -0.016(3) F6 0.070(4) 0.060(4) 0.128(5) -0.017(3) -0.019(3) 0.021(3) F7 0.081(5) 0.426(15) 0.102(6) 0.135(8) 0.009(4) 0.065(7) F8 0.090(4) 0.195(7) 0.055(4) 0.063(4) 0.024(3) 0.020(4) F9 0.233(10) 0.092(6) 0.160(8) 0.051(5) 0.069(7) 0.041(6) F10 0.317(13) 0.113(6) 0.094(6) 0.025(5) -0.096(7) -0.052(7) F11 0.054(5) 0.168(9) 0.375(16) -0.108(9) -0.016(7) 0.010(5) F12 0.075(4) 0.048(3) 0.146(6) -0.009(3) -0.018(4) -0.011(3) S1S 0.0417(11) 0.0363(11) 0.0358(11) -0.0008(8) -0.0066(9) -0.0023(9) S2S 0.0461(11) 0.0317(10) 0.0328(10) -0.0015(8) 0.0010(8) -0.0036(9) S3S 0.0645(15) 0.0428(13) 0.0562(14) 0.0143(11) -0.0015(11) -0.0044(11) O1S 0.040(3) 0.063(4) 0.061(4) -0.013(3) 0.006(3) 0.002(3) O2S 0.063(4) 0.055(4) 0.045(3) 0.004(3) -0.014(3) -0.012(3) O3S 0.056(3) 0.037(3) 0.054(3) 0.008(3) 0.000(3) -0.007(3) O4S 0.070(4) 0.027(3) 0.052(3) -0.005(2) 0.009(3) 0.000(3) O5S 0.079(4) 0.053(4) 0.035(3) -0.016(3) -0.013(3) 0.006(3) O6S 0.052(3) 0.061(4) 0.054(4) 0.022(3) 0.001(3) -0.016(3) O7S 0.064(4) 0.076(4) 0.040(3) 0.019(3) 0.021(3) 0.004(3) O8S 0.246(11) 0.097(6) 0.131(7) -0.068(5) 0.100(7) -0.080(7) O9S 0.056(4) 0.158(7) 0.059(4) 0.034(4) 0.004(3) 0.030(4) O10S 0.080(4) 0.042(4) 0.076(4) 0.003(3) 0.011(3) 0.011(3) O11S 0.049(4) 0.063(5) 0.232(10) -0.057(5) 0.001(5) 0.002(4) O12S 0.289(12) 0.087(6) 0.064(5) 0.039(4) -0.029(6) -0.078(7) O1W 0.054(4) 0.039(3) 0.039(3) 0.003(3) -0.006(3) 0.001(3) Cl4S 0.080(3) 0.056(2) 0.0486(18) 0.0048(14) -0.0045(16) -0.0138(15) Cl5S 0.107(3) 0.073(2) 0.057(2) 0.0099(16) -0.0072(18) -0.0175(19) Cl6S 0.061(3) 0.172(5) 0.319(8) 0.153(5) -0.013(4) 0.000(3) C2W 0.053(7) 0.053(7) 0.081(9) 0.003(6) -0.002(6) -0.012(6) _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 2.2872(16) . ? Pt1 P1 2.3045(16) . ? Pt1 S1 2.3446(15) . ? Pt1 S2 2.3822(15) . ? Pt2 P3 2.2902(16) . ? Pt2 P4 2.2946(16) . ? Pt2 S1 2.3621(15) . ? Pt2 S2 2.3639(15) . ? Ag1 O7S 2.174(5) . ? Ag1 S1 2.4267(17) . ? Ag2 O1W 2.197(5) . ? Ag2 S1 2.3939(17) . ? P1 C1C 1.802(6) . ? P1 C1B 1.823(6) . ? P1 C1A 1.827(6) . ? P2 C1F 1.809(6) . ? P2 C1E 1.826(6) . ? P2 C1D 1.827(6) . ? P3 C1I 1.799(6) . ? P3 C1H 1.825(6) . ? P3 C1G 1.840(6) . ? P4 C1J 1.818(6) . ? P4 C1K 1.823(6) . ? P4 C1L 1.831(6) . ? S2 C1 1.834(7) . ? S3 O8S 1.400(7) . ? S3 O9S 1.419(7) . ? S3 O7S 1.448(5) . ? S3 C3S 1.865(12) . ? C1 C2 1.506(8) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C2 N1 1.451(8) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C3 N1 1.298(10) . ? C3 N2 1.318(9) . ? C3 H3 0.9400 . ? C4 C5 1.321(13) . ? C4 N1 1.374(10) . ? C4 H4 0.9400 . ? C5 N2 1.350(12) . ? C5 H5 0.9400 . ? C6 N2 1.467(11) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 H6C 0.9700 . ? C1A C2A 1.395(9) . ? C1A C6A 1.410(8) . ? C2A C3A 1.382(9) . ? C2A H2A1 0.9400 . ? C3A C4A 1.375(10) . ? C3A H3A 0.9400 . ? C4A C5A 1.366(10) . ? C4A H4A 0.9400 . ? C5A C6A 1.394(9) . ? C5A H5A 0.9400 . ? C6A H6A1 0.9400 . ? C1B C2B 1.389(9) . ? C1B C6B 1.405(8) . ? C2B C3B 1.378(9) . ? C2B H2B1 0.9400 . ? C3B C4B 1.365(10) . ? C3B H3B 0.9400 . ? C4B C5B 1.361(10) . ? C4B H4B 0.9400 . ? C5B C6B 1.393(9) . ? C5B H5B 0.9400 . ? C6B H6B1 0.9400 . ? C1C C2C 1.386(9) . ? C1C C6C 1.411(8) . ? C2C C3C 1.381(9) . ? C2C H2C 0.9400 . ? C3C C4C 1.380(10) . ? C3C H3C 0.9400 . ? C4C C5C 1.380(9) . ? C4C H4C 0.9400 . ? C5C C6C 1.373(9) . ? C5C H5C 0.9400 . ? C6C H6C1 0.9400 . ? C1D C6D 1.380(9) . ? C1D C2D 1.397(9) . ? C2D C3D 1.376(9) . ? C2D H2D 0.9400 . ? C3D C4D 1.379(10) . ? C3D H3D 0.9400 . ? C4D C5D 1.378(11) . ? C4D H4D 0.9400 . ? C5D C6D 1.384(10) . ? C5D H5D 0.9400 . ? C6D H6D 0.9400 . ? C1E C6E 1.382(9) . ? C1E C2E 1.389(8) . ? C2E C3E 1.383(9) . ? C2E H2E 0.9400 . ? C3E C4E 1.355(10) . ? C3E H3E 0.9400 . ? C4E C5E 1.375(10) . ? C4E H4E 0.9400 . ? C5E C6E 1.389(9) . ? C5E H5E 0.9400 . ? C6E H6E 0.9400 . ? C1F C2F 1.373(9) . ? C1F C6F 1.417(8) . ? C2F C3F 1.382(9) . ? C2F H2F 0.9400 . ? C3F C4F 1.377(10) . ? C3F H3F 0.9400 . ? C4F C5F 1.385(10) . ? C4F H4F 0.9400 . ? C5F C6F 1.378(9) . ? C5F H5F 0.9400 . ? C6F H6F 0.9400 . ? C1G C2G 1.381(8) . ? C1G C6G 1.387(9) . ? C2G C3G 1.389(9) . ? C2G H2G 0.9400 . ? C3G C4G 1.381(9) . ? C3G H3G 0.9400 . ? C4G C5G 1.373(9) . ? C4G H4G 0.9400 . ? C5G C6G 1.378(9) . ? C5G H5G 0.9400 . ? C6G H6G 0.9400 . ? C1H C6H 1.397(8) . ? C1H C2H 1.400(8) . ? C2H C3H 1.384(8) . ? C2H H2H 0.9400 . ? C3H C4H 1.358(9) . ? C3H H3H 0.9400 . ? C4H C5H 1.377(10) . ? C4H H4H 0.9400 . ? C5H C6H 1.372(9) . ? C5H H5H 0.9400 . ? C6H H6H 0.9400 . ? C1I C2I 1.381(8) . ? C1I C6I 1.396(8) . ? C2I C3I 1.388(9) . ? C2I H2I 0.9400 . ? C3I C4I 1.359(10) . ? C3I H3I 0.9400 . ? C4I C5I 1.370(10) . ? C4I H4I 0.9400 . ? C5I C6I 1.362(9) . ? C5I H5I 0.9400 . ? C6I H6I 0.9400 . ? C1J C2J 1.384(8) . ? C1J C6J 1.395(9) . ? C2J C3J 1.371(9) . ? C2J H2J 0.9400 . ? C3J C4J 1.383(10) . ? C3J H3J 0.9400 . ? C4J C5J 1.377(10) . ? C4J H4J 0.9400 . ? C5J C6J 1.389(9) . ? C5J H5J 0.9400 . ? C6J H6J 0.9400 . ? C1K C2K 1.381(8) . ? C1K C6K 1.393(9) . ? C2K C3K 1.384(9) . ? C2K H2K 0.9400 . ? C3K C4K 1.364(10) . ? C3K H3K 0.9400 . ? C4K C5K 1.367(10) . ? C4K H4K 0.9400 . ? C5K C6K 1.385(9) . ? C5K H5K 0.9400 . ? C6K H6K 0.9400 . ? C1L C6L 1.376(8) . ? C1L C2L 1.401(9) . ? C2L C3L 1.384(9) . ? C2L H2L 0.9400 . ? C3L C4L 1.375(10) . ? C3L H3L 0.9400 . ? C4L C5L 1.382(10) . ? C4L H4L 0.9400 . ? C5L C6L 1.391(9) . ? C5L H5L 0.9400 . ? C6L H6L 0.9400 . ? C1W Cl3S 1.713(8) . ? C1W Cl2S 1.728(12) . ? C1W Cl1S 1.808(11) . ? C1W H1W 0.9900 . ? C3W Cl9S 1.735(9) . ? C3W Cl7S 1.739(8) . ? C3W Cl8S 1.745(9) . ? C3W H3W 0.9900 . ? C1S F3 1.319(9) . ? C1S F1 1.327(9) . ? C1S F2 1.329(8) . ? C1S S1S 1.798(8) . ? C2S F4 1.315(9) . ? C2S F6 1.324(9) . ? C2S F5 1.329(9) . ? C2S S2S 1.819(8) . ? C3S F7 1.226(11) . ? C3S F9 1.302(13) . ? C3S F8 1.313(10) . ? C4S F11 1.289(12) . ? C4S F10 1.292(12) . ? C4S F12 1.302(11) . ? C4S S3S 1.775(11) . ? S1S O1S 1.431(5) . ? S1S O2S 1.435(5) . ? S1S O3S 1.436(5) . ? S2S O4S 1.419(5) . ? S2S O5S 1.423(5) . ? S2S O6S 1.433(5) . ? S3S O12S 1.380(7) . ? S3S O10S 1.422(6) . ? S3S O11S 1.434(7) . ? O1W H1O 0.85(2) . ? O1W H2O 0.85(2) . ? Cl4S C2W 1.735(7) . ? Cl5S C2W 1.734(8) . ? Cl6S C2W 1.759(8) . ? C2W H2W 0.9900 . ? Cl4A C2WA 1.749(10) . ? Cl5A C2WA 1.752(10) . ? Cl6A C2WA 1.754(10) . ? C2WA H2WA 0.9900 . ? 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 98.01(6) . . ? P2 Pt1 S1 166.67(6) . . ? P1 Pt1 S1 91.56(5) . . ? P2 Pt1 S2 90.91(5) . . ? P1 Pt1 S2 170.61(5) . . ? S1 Pt1 S2 80.14(5) . . ? P3 Pt2 P4 97.74(6) . . ? P3 Pt2 S1 171.80(6) . . ? P4 Pt2 S1 89.58(5) . . ? P3 Pt2 S2 92.81(5) . . ? P4 Pt2 S2 168.83(5) . . ? S1 Pt2 S2 80.16(5) . . ? O7S Ag1 S1 169.99(16) . . ? O1W Ag2 S1 169.94(14) . . ? C1C P1 C1B 109.0(3) . . ? C1C P1 C1A 105.3(3) . . ? C1B P1 C1A 102.6(3) . . ? C1C P1 Pt1 113.6(2) . . ? C1B P1 Pt1 116.4(2) . . ? C1A P1 Pt1 108.8(2) . . ? C1F P2 C1E 106.2(3) . . ? C1F P2 C1D 105.8(3) . . ? C1E P2 C1D 103.6(3) . . ? C1F P2 Pt1 114.7(2) . . ? C1E P2 Pt1 116.7(2) . . ? C1D P2 Pt1 108.8(2) . . ? C1I P3 C1H 110.1(3) . . ? C1I P3 C1G 100.9(3) . . ? C1H P3 C1G 102.9(3) . . ? C1I P3 Pt2 114.7(2) . . ? C1H P3 Pt2 112.8(2) . . ? C1G P3 Pt2 114.2(2) . . ? C1J P4 C1K 100.6(3) . . ? C1J P4 C1L 106.4(3) . . ? C1K P4 C1L 106.6(3) . . ? C1J P4 Pt2 124.6(2) . . ? C1K P4 Pt2 112.0(2) . . ? C1L P4 Pt2 105.5(2) . . ? Pt1 S1 Pt2 96.80(5) . . ? Pt1 S1 Ag2 107.93(6) . . ? Pt2 S1 Ag2 107.00(6) . . ? Pt1 S1 Ag1 109.83(6) . . ? Pt2 S1 Ag1 114.66(7) . . ? Ag2 S1 Ag1 118.34(6) . . ? C1 S2 Pt2 103.1(2) . . ? C1 S2 Pt1 105.9(2) . . ? Pt2 S2 Pt1 95.73(5) . . ? O8S S3 O9S 117.4(6) . . ? O8S S3 O7S 115.5(4) . . ? O9S S3 O7S 113.8(4) . . ? O8S S3 C3S 103.5(6) . . ? O9S S3 C3S 102.2(5) . . ? O7S S3 C3S 101.2(4) . . ? C2 C1 S2 107.9(5) . . ? C2 C1 H1A 110.1 . . ? S2 C1 H1A 110.1 . . ? C2 C1 H1B 110.1 . . ? S2 C1 H1B 110.1 . . ? H1A C1 H1B 108.4 . . ? N1 C2 C1 112.6(6) . . ? N1 C2 H2A 109.1 . . ? C1 C2 H2A 109.1 . . ? N1 C2 H2B 109.1 . . ? C1 C2 H2B 109.1 . . ? H2A C2 H2B 107.8 . . ? N1 C3 N2 110.6(8) . . ? N1 C3 H3 124.7 . . ? N2 C3 H3 124.7 . . ? C5 C4 N1 106.9(10) . . ? C5 C4 H4 126.6 . . ? N1 C4 H4 126.6 . . ? C4 C5 N2 108.6(9) . . ? C4 C5 H5 125.7 . . ? N2 C5 H5 125.7 . . ? N2 C6 H6A 109.5 . . ? N2 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? N2 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C3 N1 C4 107.2(7) . . ? C3 N1 C2 128.0(7) . . ? C4 N1 C2 124.8(8) . . ? C3 N2 C5 106.7(8) . . ? C3 N2 C6 125.9(9) . . ? C5 N2 C6 127.4(8) . . ? C2A C1A C6A 118.5(6) . . ? C2A C1A P1 119.3(5) . . ? C6A C1A P1 122.0(5) . . ? C3A C2A C1A 120.4(6) . . ? C3A C2A H2A1 119.8 . . ? C1A C2A H2A1 119.8 . . ? C4A C3A C2A 120.6(7) . . ? C4A C3A H3A 119.7 . . ? C2A C3A H3A 119.7 . . ? C5A C4A C3A 120.1(7) . . ? C5A C4A H4A 120.0 . . ? C3A C4A H4A 120.0 . . ? C4A C5A C6A 120.8(7) . . ? C4A C5A H5A 119.6 . . ? C6A C5A H5A 119.6 . . ? C5A C6A C1A 119.5(7) . . ? C5A C6A H6A1 120.2 . . ? C1A C6A H6A1 120.2 . . ? C2B C1B C6B 118.0(6) . . ? C2B C1B P1 118.9(5) . . ? C6B C1B P1 123.0(5) . . ? C3B C2B C1B 120.6(6) . . ? C3B C2B H2B1 119.7 . . ? C1B C2B H2B1 119.7 . . ? C4B C3B C2B 120.9(7) . . ? C4B C3B H3B 119.5 . . ? C2B C3B H3B 119.5 . . ? C5B C4B C3B 119.9(7) . . ? C5B C4B H4B 120.0 . . ? C3B C4B H4B 120.0 . . ? C4B C5B C6B 120.6(7) . . ? C4B C5B H5B 119.7 . . ? C6B C5B H5B 119.7 . . ? C5B C6B C1B 119.8(6) . . ? C5B C6B H6B1 120.1 . . ? C1B C6B H6B1 120.1 . . ? C2C C1C C6C 118.4(6) . . ? C2C C1C P1 119.8(5) . . ? C6C C1C P1 121.7(5) . . ? C3C C2C C1C 120.7(6) . . ? C3C C2C H2C 119.7 . . ? C1C C2C H2C 119.7 . . ? C4C C3C C2C 120.3(7) . . ? C4C C3C H3C 119.9 . . ? C2C C3C H3C 119.9 . . ? C3C C4C C5C 119.9(7) . . ? C3C C4C H4C 120.1 . . ? C5C C4C H4C 120.1 . . ? C6C C5C C4C 120.4(6) . . ? C6C C5C H5C 119.8 . . ? C4C C5C H5C 119.8 . . ? C5C C6C C1C 120.3(6) . . ? C5C C6C H6C1 119.8 . . ? C1C C6C H6C1 119.8 . . ? C6D C1D C2D 118.9(6) . . ? C6D C1D P2 123.1(5) . . ? C2D C1D P2 117.9(5) . . ? C3D C2D C1D 120.5(6) . . ? C3D C2D H2D 119.7 . . ? C1D C2D H2D 119.7 . . ? C2D C3D C4D 120.0(7) . . ? C2D C3D H3D 120.0 . . ? C4D C3D H3D 120.0 . . ? C5D C4D C3D 119.7(7) . . ? C5D C4D H4D 120.1 . . ? C3D C4D H4D 120.1 . . ? C4D C5D C6D 120.5(7) . . ? C4D C5D H5D 119.7 . . ? C6D C5D H5D 119.7 . . ? C1D C6D C5D 120.1(7) . . ? C1D C6D H6D 120.0 . . ? C5D C6D H6D 120.0 . . ? C6E C1E C2E 118.1(6) . . ? C6E C1E P2 120.7(5) . . ? C2E C1E P2 121.1(5) . . ? C3E C2E C1E 120.2(7) . . ? C3E C2E H2E 119.9 . . ? C1E C2E H2E 119.9 . . ? C4E C3E C2E 121.5(7) . . ? C4E C3E H3E 119.2 . . ? C2E C3E H3E 119.2 . . ? C3E C4E C5E 119.0(7) . . ? C3E C4E H4E 120.5 . . ? C5E C4E H4E 120.5 . . ? C4E C5E C6E 120.5(7) . . ? C4E C5E H5E 119.8 . . ? C6E C5E H5E 119.8 . . ? C1E C6E C5E 120.7(6) . . ? C1E C6E H6E 119.7 . . ? C5E C6E H6E 119.7 . . ? C2F C1F C6F 119.1(6) . . ? C2F C1F P2 119.9(5) . . ? C6F C1F P2 121.0(5) . . ? C1F C2F C3F 120.4(6) . . ? C1F C2F H2F 119.8 . . ? C3F C2F H2F 119.8 . . ? C4F C3F C2F 120.1(7) . . ? C4F C3F H3F 120.0 . . ? C2F C3F H3F 120.0 . . ? C3F C4F C5F 120.8(7) . . ? C3F C4F H4F 119.6 . . ? C5F C4F H4F 119.6 . . ? C6F C5F C4F 119.2(7) . . ? C6F C5F H5F 120.4 . . ? C4F C5F H5F 120.4 . . ? C5F C6F C1F 120.3(7) . . ? C5F C6F H6F 119.8 . . ? C1F C6F H6F 119.8 . . ? C2G C1G C6G 118.7(6) . . ? C2G C1G P3 122.3(5) . . ? C6G C1G P3 118.9(5) . . ? C1G C2G C3G 120.5(6) . . ? C1G C2G H2G 119.7 . . ? C3G C2G H2G 119.7 . . ? C4G C3G C2G 120.0(6) . . ? C4G C3G H3G 120.0 . . ? C2G C3G H3G 120.0 . . ? C5G C4G C3G 119.7(6) . . ? C5G C4G H4G 120.2 . . ? C3G C4G H4G 120.2 . . ? C4G C5G C6G 120.4(7) . . ? C4G C5G H5G 119.8 . . ? C6G C5G H5G 119.8 . . ? C5G C6G C1G 120.7(7) . . ? C5G C6G H6G 119.7 . . ? C1G C6G H6G 119.7 . . ? C6H C1H C2H 119.1(6) . . ? C6H C1H P3 124.0(5) . . ? C2H C1H P3 116.9(5) . . ? C3H C2H C1H 119.6(6) . . ? C3H C2H H2H 120.2 . . ? C1H C2H H2H 120.2 . . ? C4H C3H C2H 120.4(6) . . ? C4H C3H H3H 119.8 . . ? C2H C3H H3H 119.8 . . ? C3H C4H C5H 120.5(6) . . ? C3H C4H H4H 119.7 . . ? C5H C4H H4H 119.7 . . ? C6H C5H C4H 120.6(7) . . ? C6H C5H H5H 119.7 . . ? C4H C5H H5H 119.7 . . ? C5H C6H C1H 119.7(6) . . ? C5H C6H H6H 120.2 . . ? C1H C6H H6H 120.2 . . ? C2I C1I C6I 117.5(6) . . ? C2I C1I P3 120.4(5) . . ? C6I C1I P3 121.4(5) . . ? C1I C2I C3I 120.9(6) . . ? C1I C2I H2I 119.5 . . ? C3I C2I H2I 119.5 . . ? C4I C3I C2I 119.5(7) . . ? C4I C3I H3I 120.2 . . ? C2I C3I H3I 120.2 . . ? C3I C4I C5I 120.9(7) . . ? C3I C4I H4I 119.6 . . ? C5I C4I H4I 119.6 . . ? C6I C5I C4I 119.6(7) . . ? C6I C5I H5I 120.2 . . ? C4I C5I H5I 120.2 . . ? C5I C6I C1I 121.4(6) . . ? C5I C6I H6I 119.3 . . ? C1I C6I H6I 119.3 . . ? C2J C1J C6J 118.8(6) . . ? C2J C1J P4 123.8(5) . . ? C6J C1J P4 117.3(5) . . ? C3J C2J C1J 121.1(7) . . ? C3J C2J H2J 119.4 . . ? C1J C2J H2J 119.4 . . ? C2J C3J C4J 119.5(7) . . ? C2J C3J H3J 120.2 . . ? C4J C3J H3J 120.2 . . ? C5J C4J C3J 120.9(7) . . ? C5J C4J H4J 119.5 . . ? C3J C4J H4J 119.5 . . ? C4J C5J C6J 119.1(7) . . ? C4J C5J H5J 120.4 . . ? C6J C5J H5J 120.4 . . ? C5J C6J C1J 120.5(7) . . ? C5J C6J H6J 119.8 . . ? C1J C6J H6J 119.8 . . ? C2K C1K C6K 119.4(6) . . ? C2K C1K P4 122.6(5) . . ? C6K C1K P4 118.0(5) . . ? C1K C2K C3K 120.1(7) . . ? C1K C2K H2K 120.0 . . ? C3K C2K H2K 120.0 . . ? C4K C3K C2K 120.1(7) . . ? C4K C3K H3K 120.0 . . ? C2K C3K H3K 120.0 . . ? C3K C4K C5K 120.8(7) . . ? C3K C4K H4K 119.6 . . ? C5K C4K H4K 119.6 . . ? C4K C5K C6K 120.0(7) . . ? C4K C5K H5K 120.0 . . ? C6K C5K H5K 120.0 . . ? C5K C6K C1K 119.7(6) . . ? C5K C6K H6K 120.2 . . ? C1K C6K H6K 120.2 . . ? C6L C1L C2L 120.8(6) . . ? C6L C1L P4 121.3(5) . . ? C2L C1L P4 117.1(5) . . ? C3L C2L C1L 118.6(7) . . ? C3L C2L H2L 120.7 . . ? C1L C2L H2L 120.7 . . ? C4L C3L C2L 121.0(7) . . ? C4L C3L H3L 119.5 . . ? C2L C3L H3L 119.5 . . ? C3L C4L C5L 119.9(7) . . ? C3L C4L H4L 120.1 . . ? C5L C4L H4L 120.1 . . ? C4L C5L C6L 120.3(7) . . ? C4L C5L H5L 119.9 . . ? C6L C5L H5L 119.9 . . ? C1L C6L C5L 119.4(6) . . ? C1L C6L H6L 120.3 . . ? C5L C6L H6L 120.3 . . ? Cl3S C1W Cl2S 113.4(7) . . ? Cl3S C1W Cl1S 108.9(6) . . ? Cl2S C1W Cl1S 109.7(5) . . ? Cl3S C1W H1W 108.2 . . ? Cl2S C1W H1W 108.2 . . ? Cl1S C1W H1W 108.2 . . ? Cl9S C3W Cl7S 110.2(5) . . ? Cl9S C3W Cl8S 112.0(5) . . ? Cl7S C3W Cl8S 109.4(5) . . ? Cl9S C3W H3W 108.4 . . ? Cl7S C3W H3W 108.4 . . ? Cl8S C3W H3W 108.4 . . ? F3 C1S F1 107.7(8) . . ? F3 C1S F2 105.6(7) . . ? F1 C1S F2 106.9(7) . . ? F3 C1S S1S 113.0(6) . . ? F1 C1S S1S 111.8(6) . . ? F2 C1S S1S 111.3(6) . . ? F4 C2S F6 108.0(7) . . ? F4 C2S F5 107.6(7) . . ? F6 C2S F5 108.4(7) . . ? F4 C2S S2S 111.3(6) . . ? F6 C2S S2S 111.0(6) . . ? F5 C2S S2S 110.4(6) . . ? F7 C3S F9 112.4(13) . . ? F7 C3S F8 110.1(9) . . ? F9 C3S F8 110.0(10) . . ? F7 C3S S3 109.8(9) . . ? F9 C3S S3 107.5(7) . . ? F8 C3S S3 106.8(8) . . ? F11 C4S F10 104.6(11) . . ? F11 C4S F12 106.4(10) . . ? F10 C4S F12 108.4(10) . . ? F11 C4S S3S 109.9(9) . . ? F10 C4S S3S 112.4(8) . . ? F12 C4S S3S 114.5(8) . . ? O1S S1S O2S 114.2(3) . . ? O1S S1S O3S 115.5(3) . . ? O2S S1S O3S 113.8(3) . . ? O1S S1S C1S 103.7(4) . . ? O2S S1S C1S 103.7(4) . . ? O3S S1S C1S 104.0(4) . . ? O4S S2S O5S 116.0(3) . . ? O4S S2S O6S 114.0(3) . . ? O5S S2S O6S 114.4(3) . . ? O4S S2S C2S 103.4(4) . . ? O5S S2S C2S 103.9(4) . . ? O6S S2S C2S 102.8(4) . . ? O12S S3S O10S 114.6(5) . . ? O12S S3S O11S 115.4(6) . . ? O10S S3S O11S 113.7(4) . . ? O12S S3S C4S 104.2(6) . . ? O10S S3S C4S 106.8(5) . . ? O11S S3S C4S 100.1(5) . . ? S3 O7S Ag1 132.4(3) . . ? Ag2 O1W H1O 102(5) . . ? Ag2 O1W H2O 105(5) . . ? H1O O1W H2O 114(7) . . ? Cl5S C2W Cl4S 112.4(5) . . ? Cl5S C2W Cl6S 108.8(5) . . ? Cl4S C2W Cl6S 109.6(5) . . ? Cl5S C2W H2W 108.6 . . ? Cl4S C2W H2W 108.6 . . ? Cl6S C2W H2W 108.6 . . ? Cl4A C2WA Cl5A 109.1(8) . . ? Cl4A C2WA Cl6A 109.1(8) . . ? Cl5A C2WA Cl6A 107.5(8) . . ? Cl4A C2WA H2WA 110.4 . . ? Cl5A C2WA H2WA 110.4 . . ? Cl6A C2WA H2WA 110.4 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1O O2S 0.85(2) 1.96(4) 2.761(7) 157(7) . O1W H2O O11S 0.85(2) 1.86(3) 2.703(8) 169(7) 1_655 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.344 _refine_diff_density_min -1.010 _refine_diff_density_rms 0.132 # Attachment '17.cif' data_6393 _database_code_depnum_ccdc_archive 'CCDC 745472' #TrackingRef '17.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C81 H79 Cl2 F12 N2 O P6 Pt2 S2' _chemical_formula_weight 2035.48 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 Monoclinic _symmetry_space_group_name_H-M C2/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 26.895(11) _cell_length_b 26.387(11) _cell_length_c 17.812(7) _cell_angle_alpha 90.00 _cell_angle_beta 128.777(4) _cell_angle_gamma 90.00 _cell_volume 9855(7) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 1285 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 18.56 _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 'Not Measured' _exptl_crystal_density_diffrn 1.372 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4028 _exptl_absorpt_coefficient_mu 3.091 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.2174 _exptl_absorpt_correction_T_max 0.5769 _exptl_absorpt_process_details 'Sadabs, (Sheldrick 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 20848 _diffrn_reflns_av_R_equivalents 0.1421 _diffrn_reflns_av_sigmaI/netI 0.1719 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 24.00 _reflns_number_total 7920 _reflns_number_gt 3188 _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. The imidazole ring with several restraints: C5-C6 2.5(1), N2-C6/N1-C2 1.48(2), C1-C2 1.50(2)and S1-C1/S1-C1X 1.85(1).Suppose the C3 C4 C5 N1 N2 C6 at the same plane. The solvent CH2Cl2 with the restrains as C-Cl 1.78(1), Cl-Cl 2.7. The anion PF6 with the restrains of all F-F 1.50(2) expect F5-F7 2.2, P-F 1.70(1), SADI all F atoms with 0.01. The imidazole is disorder. Attempts to obtain a better refinement using space groups with lower symmetry did not give much improvement.the asymmetric unit contains half of the complex cation with disorder of the heterocyclic part. The disorder also resulted in disorder of the anions and solvents. The smaller atoms (C, N, O) which have fractional occupancies were refined isotropically. Anisotropic refinement led to poor thermal ellipsoids. Some related atoms e.g. C1, C1x and F5, F7 were refined with same thermal parameters to contain the thermal parameters. There were some residual peaks in voids which could be due to fractional solvent e.g. CH2Cl2 or water. ; _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^)+(0.2000P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7920 _refine_ls_number_parameters 400 _refine_ls_number_restraints 426 _refine_ls_R_factor_all 0.2250 _refine_ls_R_factor_gt 0.0989 _refine_ls_wR_factor_ref 0.3324 _refine_ls_wR_factor_gt 0.2612 _refine_ls_goodness_of_fit_ref 0.910 _refine_ls_restrained_S_all 0.899 _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 0.08008(3) 0.27687(4) 0.08859(6) 0.0718(4) Uani 1 1 d . . . S1 S 0.0096(3) 0.2971(3) -0.0774(4) 0.0818(19) Uani 1 1 d D . . P1 P 0.1413(3) 0.2561(3) 0.2493(4) 0.0775(18) Uani 1 1 d . . . P2 P 0.1528(3) 0.2565(3) 0.0661(4) 0.0805(19) Uani 1 1 d . . . C1X C 0.012(4) 0.3658(6) -0.095(4) 0.086(10) Uiso 0.50 1 d PD A 2 H1X1 H -0.0171 0.3735 -0.1627 0.128 Uiso 0.50 1 calc PR A 2 H1X2 H 0.0542 0.3756 -0.0688 0.128 Uiso 0.50 1 calc PR A 2 H1X3 H -0.0010 0.3842 -0.0630 0.128 Uiso 0.50 1 calc PR A 2 C1 C 0.006(4) 0.3671(5) -0.084(4) 0.086(10) Uiso 0.50 1 d PD A -1 H1X H -0.0188 0.3803 -0.0661 0.103 Uiso 0.50 1 calc PR A -1 H1Y H 0.0484 0.3816 -0.0427 0.103 Uiso 0.50 1 calc PR A -1 C2 C -0.026(3) 0.379(2) -0.188(4) 0.14(2) Uiso 0.50 1 d PD A -1 H2X H -0.0169 0.3508 -0.2133 0.164 Uiso 0.50 1 calc PR A -1 H2Y H -0.0716 0.3788 -0.2223 0.164 Uiso 0.50 1 calc PR A -1 C6 C 0.023(3) 0.5636(18) -0.174(4) 0.200 Uiso 0.50 1 d PD A -1 H6A H 0.0484 0.5817 -0.1852 0.300 Uiso 0.50 1 calc PR A -1 H6B H 0.0419 0.5656 -0.1069 0.300 Uiso 0.50 1 calc PR A -1 H6C H -0.0192 0.5784 -0.2117 0.300 Uiso 0.50 1 calc PR A -1 N1 N -0.009(2) 0.4259(18) -0.209(4) 0.200 Uiso 0.50 1 d PGD A -1 C3 C 0.016(2) 0.431(2) -0.260(3) 0.200 Uiso 0.50 1 d PGD A -1 H3 H 0.0202 0.4055 -0.2908 0.240 Uiso 0.50 1 calc PR A -1 C4 C 0.032(2) 0.483(2) -0.256(3) 0.200 Uiso 0.50 1 d PGD A -1 H4 H 0.0490 0.4970 -0.2829 0.240 Uiso 0.50 1 calc PR A -1 N2 N 0.0175(14) 0.5096(16) -0.202(2) 0.200 Uiso 0.50 1 d PGD A -1 C5 C -0.008(2) 0.474(2) -0.173(3) 0.200 Uiso 0.50 1 d PGD A -1 H5 H -0.0210 0.4817 -0.1373 0.240 Uiso 0.50 1 calc PR A -1 C1A C 0.1042(3) 0.2700(3) 0.3020(5) 0.084(7) Uani 1 1 d GU A . C2A C 0.0546(3) 0.2399(3) 0.2813(6) 0.087(7) Uani 1 1 d GU . . H2A H 0.0399 0.2129 0.2387 0.104 Uiso 1 1 calc R A . C3A C 0.0269(4) 0.2502(4) 0.3244(6) 0.112(9) Uani 1 1 d GU A . H3A H -0.0063 0.2301 0.3106 0.135 Uiso 1 1 calc R . . C4A C 0.0488(4) 0.2906(4) 0.3881(7) 0.151(13) Uani 1 1 d GU . . H4A H 0.0303 0.2975 0.4169 0.182 Uiso 1 1 calc R A . C5A C 0.0984(4) 0.3207(4) 0.4087(6) 0.153(13) Uani 1 1 d GU A . H5A H 0.1131 0.3477 0.4513 0.184 Uiso 1 1 calc R . . C6A C 0.1261(4) 0.3104(3) 0.3657(5) 0.127(10) Uani 1 1 d GU . . H6A1 H 0.1593 0.3305 0.3795 0.152 Uiso 1 1 calc R A . C1B C 0.1570(3) 0.1917(2) 0.2732(4) 0.099(8) Uani 1 1 d GU A . C2B C 0.1281(3) 0.1576(2) 0.1971(5) 0.118(9) Uani 1 1 d GU . . H2B1 H 0.1037 0.1694 0.1341 0.141 Uiso 1 1 calc R A . C3B C 0.1356(4) 0.1057(2) 0.2152(6) 0.120(10) Uani 1 1 d GU A . H3B H 0.1163 0.0829 0.1643 0.144 Uiso 1 1 calc R . . C4B C 0.1720(4) 0.0880(2) 0.3093(6) 0.164(14) Uani 1 1 d GU . . H4B H 0.1770 0.0534 0.3214 0.197 Uiso 1 1 calc R A . C5B C 0.2009(4) 0.1222(3) 0.3854(6) 0.158(13) Uani 1 1 d GU A . H5B H 0.2252 0.1103 0.4484 0.190 Uiso 1 1 calc R . . C6B C 0.1934(3) 0.1740(3) 0.3674(5) 0.112(9) Uani 1 1 d GU . . H6B1 H 0.2127 0.1968 0.4183 0.134 Uiso 1 1 calc R A . C1C C 0.2132(3) 0.2912(2) 0.3193(4) 0.074(6) Uani 1 1 d GU A . C2C C 0.2726(3) 0.2723(3) 0.3958(3) 0.090(7) Uani 1 1 d GU . . H2C H 0.2774 0.2381 0.4114 0.108 Uiso 1 1 calc R A . C3C C 0.3250(3) 0.3046(3) 0.4488(4) 0.110(9) Uani 1 1 d GU A . H3C H 0.3647 0.2919 0.5000 0.132 Uiso 1 1 calc R . . C4C C 0.3178(3) 0.3557(3) 0.4255(5) 0.113(9) Uani 1 1 d GU . . H4C H 0.3528 0.3773 0.4610 0.135 Uiso 1 1 calc R A . C5C C 0.2583(4) 0.3746(3) 0.3491(5) 0.134(11) Uani 1 1 d GU A . H5C H 0.2536 0.4089 0.3335 0.161 Uiso 1 1 calc R . . C6C C 0.2060(3) 0.3424(2) 0.2960(5) 0.093(7) Uani 1 1 d GU . . H6C1 H 0.1663 0.3550 0.2449 0.111 Uiso 1 1 calc R A . C1D C 0.2356(2) 0.2441(2) 0.1697(3) 0.081(7) Uani 1 1 d GU A . C2D C 0.2492(2) 0.1958(2) 0.2094(4) 0.092(7) Uani 1 1 d GU . . H2D H 0.2165 0.1723 0.1846 0.110 Uiso 1 1 calc R A . C3D C 0.3116(3) 0.1827(3) 0.2862(4) 0.112(9) Uani 1 1 d GU A . H3D H 0.3207 0.1504 0.3128 0.135 Uiso 1 1 calc R . . C4D C 0.3604(2) 0.2178(3) 0.3233(4) 0.126(10) Uani 1 1 d GU . . H4D H 0.4021 0.2090 0.3746 0.151 Uiso 1 1 calc R A . C5D C 0.3468(2) 0.2661(3) 0.2835(4) 0.108(9) Uani 1 1 d GU A . H5D H 0.3794 0.2896 0.3083 0.130 Uiso 1 1 calc R . . C6D C 0.2844(2) 0.2792(3) 0.2067(4) 0.101(8) Uani 1 1 d GU . . H6D H 0.2753 0.3115 0.1801 0.121 Uiso 1 1 calc R A . C1E C 0.1296(3) 0.2023(3) -0.0084(4) 0.092(7) Uani 1 1 d GU A . C2E C 0.1704(3) 0.1846(3) -0.0255(4) 0.092(7) Uani 1 1 d GU . . H2E H 0.2088 0.2011 0.0018 0.111 Uiso 1 1 calc R A . C3E C 0.1537(4) 0.1423(3) -0.0835(5) 0.129(11) Uani 1 1 d GU A . H3E H 0.1810 0.1305 -0.0950 0.154 Uiso 1 1 calc R . . C4E C 0.0962(4) 0.1177(3) -0.1243(5) 0.140(12) Uani 1 1 d GU . . H4E H 0.0850 0.0894 -0.1631 0.168 Uiso 1 1 calc R A . C5E C 0.0554(4) 0.1354(3) -0.1071(5) 0.125(10) Uani 1 1 d GU A . H5E H 0.0170 0.1189 -0.1344 0.150 Uiso 1 1 calc R . . C6E C 0.0721(3) 0.1777(3) -0.0492(4) 0.085(7) Uani 1 1 d GU . . H6E H 0.0449 0.1895 -0.0377 0.102 Uiso 1 1 calc R A . C1F C 0.1572(3) 0.3085(3) 0.0051(4) 0.077(6) Uani 1 1 d GU A . C2F C 0.1760(3) 0.3558(3) 0.0493(5) 0.093(8) Uani 1 1 d GU . . H2F H 0.1867 0.3600 0.1097 0.112 Uiso 1 1 calc R A . C3F C 0.1788(4) 0.3969(3) 0.0032(6) 0.110(9) Uani 1 1 d GU A . H3F H 0.1913 0.4285 0.0327 0.132 Uiso 1 1 calc R . . C4F C 0.1628(4) 0.3906(3) -0.0871(6) 0.121(10) Uani 1 1 d GU . . H4F H 0.1647 0.4181 -0.1180 0.146 Uiso 1 1 calc R A . C5F C 0.1440(4) 0.3434(4) -0.1313(5) 0.132(11) Uani 1 1 d GU A . H5F H 0.1333 0.3392 -0.1917 0.159 Uiso 1 1 calc R . . C6F C 0.1412(3) 0.3023(3) -0.0852(4) 0.098(8) Uani 1 1 d GU . . H6F H 0.1286 0.2707 -0.1147 0.118 Uiso 1 1 calc R A . P3 P 0.5000 0.1058(7) 0.5000 0.190(9) Uani 1 2 d SD . . F1 F 0.4404(11) 0.1079(11) 0.492(2) 0.250(12) Uani 1 1 d DU . . F2 F 0.5000 0.0492(10) 0.5000 0.241(17) Uani 1 2 d SDU . . F3 F 0.4589(15) 0.1082(12) 0.3893(12) 0.267(16) Uani 1 1 d DU . . F4 F 0.5000 0.1624(8) 0.5000 0.182(11) Uani 1 2 d SDU . . P4 P 0.0000 0.0000 0.0000 0.165(9) Uani 1 4 d SDU . . F5 F 0.037(2) 0.0000 -0.039(4) 0.35(2) Uani 1 2 d SDU . . F6 F 0.0000 0.0577(5) 0.0000 0.272(19) Uani 1 2 d SDU . . F7 F 0.0626(16) 0.0000 0.1040(16) 0.35(2) Uani 1 2 d SDU . . P5 P 0.8715(9) 0.5000 0.8601(17) 0.110(8) Uani 0.50 2 d SPDU . . F8 F 0.9419(11) 0.5000 0.938(3) 0.24(3) Uani 0.50 2 d SPDU . . F9 F 0.862(2) 0.5000 0.934(3) 0.20(2) Uani 0.50 2 d SPDU . . F10 F 0.8013(11) 0.5000 0.783(3) 0.23(3) Uani 0.50 2 d SPDU . . F11 F 0.881(2) 0.5000 0.787(3) 0.30(4) Uani 0.50 2 d SPDU . . F12 F 0.8715(10) 0.5563(4) 0.8605(18) 0.37(4) Uani 0.50 1 d PDU . . C1S C 0.418(2) 0.5000 0.562(4) 0.200 Uiso 0.50 2 d SPD . . H1S1 H 0.4267 0.4701 0.5401 0.240 Uiso 0.25 1 calc PR . . H1S2 H 0.4267 0.5299 0.5401 0.240 Uiso 0.25 1 calc PR . . Cl1 Cl 0.3416(19) 0.5000 0.521(3) 0.251(18) Uani 0.50 2 d SPDU . . Cl2 Cl 0.464(2) 0.5000 0.683(4) 0.36(3) Uani 0.50 2 d SPDU . . C2S C 0.153(7) 0.0000 0.740(4) 0.25(7) Uiso 0.50 2 d SPD . . H2S1 H 0.1113 -0.0162 0.6972 0.305 Uiso 0.25 1 calc PR B . H2S2 H 0.1822 -0.0167 0.7341 0.305 Uiso 0.25 1 calc PR . . Cl3 Cl 0.148(3) 0.0638(9) 0.717(3) 0.232(14) Uani 0.25 1 d PDU B -3 Cl4 Cl 0.1805(19) 0.0000 0.857(3) 0.232(14) Uani 0.50 2 d SPDU B . O1S O 0.5000 0.3309(19) 0.5000 0.24(2) Uiso 1 2 d SD . . H1S H 0.4909 0.3205 0.5335 0.366 Uiso 0.50 1 calc PR . . C3S C 0.5000 0.386(2) 0.5000 0.25(3) Uiso 1 2 d SD . . H3S1 H 0.5306 0.3976 0.5648 0.371 Uiso 0.50 1 calc PR . . H3S2 H 0.4583 0.3976 0.4739 0.371 Uiso 0.50 1 calc PR . . H3S3 H 0.5110 0.3976 0.4613 0.371 Uiso 0.50 1 calc PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0485(5) 0.1138(8) 0.0650(6) -0.0027(6) 0.0413(4) -0.0020(5) S1 0.053(3) 0.134(6) 0.070(4) 0.001(4) 0.044(3) 0.000(3) P1 0.062(3) 0.116(6) 0.065(4) -0.007(4) 0.045(3) -0.002(3) P2 0.050(3) 0.133(6) 0.070(4) -0.007(4) 0.042(3) -0.003(3) C1A 0.079(12) 0.095(15) 0.078(13) 0.005(11) 0.049(10) -0.005(11) C2A 0.071(11) 0.131(16) 0.082(13) 0.009(11) 0.059(11) 0.010(11) C3A 0.088(13) 0.158(18) 0.116(16) 0.026(13) 0.076(13) 0.000(12) C4A 0.154(19) 0.16(2) 0.16(2) -0.030(14) 0.107(15) 0.038(14) C5A 0.164(19) 0.14(2) 0.18(2) -0.017(15) 0.115(16) -0.011(15) C6A 0.140(17) 0.145(19) 0.146(18) 0.001(14) 0.113(15) -0.003(13) C1B 0.097(13) 0.129(17) 0.113(15) -0.015(13) 0.087(12) 0.002(12) C2B 0.107(15) 0.130(18) 0.111(16) 0.007(14) 0.066(13) 0.001(13) C3B 0.119(16) 0.126(18) 0.138(18) -0.021(14) 0.092(14) -0.011(13) C4B 0.16(2) 0.16(2) 0.17(2) 0.015(16) 0.100(16) -0.002(15) C5B 0.16(2) 0.17(2) 0.15(2) 0.003(16) 0.105(16) -0.001(15) C6B 0.117(15) 0.112(17) 0.100(15) 0.009(13) 0.066(12) 0.017(13) C1C 0.069(11) 0.113(15) 0.054(11) 0.007(10) 0.045(9) -0.001(10) C2C 0.081(12) 0.126(16) 0.077(13) -0.013(12) 0.057(11) -0.007(11) C3C 0.086(13) 0.126(17) 0.124(17) -0.003(13) 0.069(12) -0.007(12) C4C 0.080(13) 0.137(18) 0.125(17) -0.021(13) 0.066(12) -0.020(12) C5C 0.140(18) 0.132(18) 0.123(17) 0.000(14) 0.079(14) -0.008(14) C6C 0.095(13) 0.105(16) 0.080(13) -0.002(11) 0.056(11) -0.023(12) C1D 0.070(11) 0.103(15) 0.086(13) -0.001(11) 0.056(11) -0.002(10) C2D 0.062(11) 0.124(16) 0.092(14) -0.004(12) 0.050(11) 0.016(11) C3D 0.107(15) 0.133(18) 0.117(16) -0.007(13) 0.080(13) 0.016(13) C4D 0.113(16) 0.16(2) 0.111(16) -0.012(14) 0.075(13) 0.019(14) C5D 0.079(13) 0.151(18) 0.116(16) -0.021(13) 0.071(12) 0.005(12) C6D 0.072(12) 0.144(17) 0.104(15) -0.007(13) 0.064(11) 0.002(12) C1E 0.081(12) 0.124(16) 0.098(14) -0.019(12) 0.069(11) -0.009(11) C2E 0.074(12) 0.115(16) 0.104(14) -0.017(12) 0.063(11) -0.007(11) C3E 0.120(16) 0.145(19) 0.151(18) -0.015(14) 0.099(14) 0.007(13) C4E 0.132(17) 0.141(19) 0.154(19) -0.035(14) 0.093(14) 0.025(14) C5E 0.101(15) 0.122(18) 0.127(17) -0.014(14) 0.060(13) -0.010(13) C6E 0.077(12) 0.103(15) 0.089(13) -0.018(11) 0.059(11) -0.001(11) C1F 0.057(10) 0.118(15) 0.073(12) -0.003(11) 0.049(10) -0.013(10) C2F 0.092(13) 0.118(16) 0.092(14) -0.006(12) 0.068(12) -0.016(11) C3F 0.101(14) 0.119(17) 0.116(16) 0.005(13) 0.071(13) -0.010(12) C4F 0.122(16) 0.148(19) 0.120(17) 0.006(14) 0.089(14) -0.013(13) C5F 0.144(17) 0.15(2) 0.143(18) -0.003(14) 0.108(15) 0.007(14) C6F 0.097(14) 0.128(17) 0.091(14) 0.009(12) 0.070(12) 0.004(12) P3 0.22(2) 0.140(16) 0.32(3) 0.000 0.22(3) 0.000 F1 0.25(2) 0.28(3) 0.33(3) -0.05(2) 0.23(2) -0.076(19) F2 0.27(3) 0.19(3) 0.28(3) 0.000 0.18(3) 0.000 F3 0.30(3) 0.28(3) 0.25(3) -0.05(2) 0.18(2) -0.02(2) F4 0.21(2) 0.11(2) 0.25(3) 0.000 0.16(2) 0.000 P4 0.156(17) 0.123(16) 0.21(2) 0.000 0.115(16) 0.000 F5 0.35(3) 0.31(3) 0.36(3) 0.000 0.20(2) 0.000 F6 0.28(3) 0.17(2) 0.26(3) 0.000 0.12(2) 0.000 F7 0.35(3) 0.31(3) 0.36(3) 0.000 0.20(2) 0.000 P5 0.089(14) 0.082(15) 0.17(2) 0.000 0.082(15) 0.000 F8 0.25(4) 0.24(4) 0.22(4) 0.000 0.14(3) 0.000 F9 0.21(4) 0.18(4) 0.21(4) 0.000 0.13(3) 0.000 F10 0.16(3) 0.24(4) 0.28(4) 0.000 0.12(3) 0.000 F11 0.31(5) 0.32(5) 0.28(5) 0.000 0.18(4) 0.000 F12 0.39(5) 0.34(5) 0.34(5) 0.00(3) 0.20(3) 0.02(3) Cl1 0.30(3) 0.23(3) 0.25(3) 0.000 0.18(3) 0.000 Cl2 0.32(4) 0.38(4) 0.32(4) 0.000 0.16(3) 0.000 Cl3 0.24(2) 0.20(2) 0.27(3) 0.02(2) 0.169(19) -0.02(2) Cl4 0.24(2) 0.20(2) 0.27(3) 0.02(2) 0.169(19) -0.02(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P2 2.292(5) . ? Pt1 P1 2.302(6) . ? Pt1 S1 2.354(5) 2 ? Pt1 S1 2.366(6) . ? S1 C1X 1.848(10) . ? S1 C1 1.850(10) . ? S1 Pt1 2.354(5) 2 ? P1 C1B 1.740(10) . ? P1 C1C 1.769(8) . ? P1 C1A 1.784(7) . ? P2 C1E 1.777(9) . ? P2 C1F 1.800(9) . ? P2 C1D 1.824(7) . ? C1X H1X1 0.9600 . ? C1X H1X2 0.9600 . ? C1X H1X3 0.9600 . ? C1 C2 1.49(2) . ? C1 H1X 0.9700 . ? C1 H1Y 0.9700 . ? C2 N1 1.466(19) . ? C2 H2X 0.9700 . ? C2 H2Y 0.9700 . ? C6 N2 1.487(19) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? N1 C5 1.4200 . ? N1 C3 1.4200 . ? C3 C4 1.4200 . ? C3 H3 0.9300 . ? C4 N2 1.4200 . ? C4 H4 0.9300 . ? N2 C5 1.4200 . ? C5 H5 0.9300 . ? C1A C2A 1.3900 . ? C1A C6A 1.3900 . ? C2A C3A 1.3900 . ? C2A H2A 0.9300 . ? C3A C4A 1.3900 . ? C3A H3A 0.9300 . ? C4A C5A 1.3900 . ? C4A H4A 0.9300 . ? C5A C6A 1.3900 . ? C5A H5A 0.9300 . ? C6A H6A1 0.9300 . ? C1B C2B 1.3900 . ? C1B C6B 1.3900 . ? C2B C3B 1.3901 . ? C2B H2B1 0.9300 . ? C3B C4B 1.3900 . ? C3B H3B 0.9300 . ? C4B C5B 1.3900 . ? C4B H4B 0.9300 . ? C5B C6B 1.3901 . ? C5B H5B 0.9300 . ? C6B H6B1 0.9300 . ? C1C C2C 1.3900 . ? C1C C6C 1.3902 . ? C2C C3C 1.3899 . ? C2C H2C 0.9300 . ? C3C C4C 1.3900 . ? C3C H3C 0.9300 . ? C4C C5C 1.3901 . ? C4C H4C 0.9300 . ? C5C C6C 1.3898 . ? C5C H5C 0.9300 . ? C6C H6C1 0.9300 . ? C1D C2D 1.3899 . ? C1D C6D 1.3901 . ? C2D C3D 1.3900 . ? C2D H2D 0.9300 . ? C3D C4D 1.3902 . ? C3D H3D 0.9300 . ? C4D C5D 1.3899 . ? C4D H4D 0.9300 . ? C5D C6D 1.3901 . ? C5D H5D 0.9300 . ? C6D H6D 0.9300 . ? C1E C6E 1.3899 . ? C1E C2E 1.3901 . ? C2E C3E 1.3900 . ? C2E H2E 0.9300 . ? C3E C4E 1.3900 . ? C3E H3E 0.9300 . ? C4E C5E 1.3901 . ? C4E H4E 0.9300 . ? C5E C6E 1.3902 . ? C5E H5E 0.9300 . ? C6E H6E 0.9300 . ? C1F C2F 1.3898 . ? C1F C6F 1.3901 . ? C2F C3F 1.3902 . ? C2F H2F 0.9300 . ? C3F C4F 1.3898 . ? C3F H3F 0.9300 . ? C4F C5F 1.3901 . ? C4F H4F 0.9300 . ? C5F C6F 1.3900 . ? C5F H5F 0.9300 . ? C6F H6F 0.9300 . ? P3 F4 1.492(17) . ? P3 F2 1.493(18) . ? P3 F1 1.523(16) 2_656 ? P3 F1 1.523(16) . ? P3 F3 1.544(17) . ? P3 F3 1.544(17) 2_656 ? P4 F6 1.522(14) . ? P4 F6 1.522(14) 5 ? P4 F5 1.533(14) . ? P4 F5 1.533(14) 5 ? P4 F7 1.536(14) . ? P4 F7 1.536(14) 5 ? P5 F11 1.484(17) . ? P5 F12 1.486(10) 6_565 ? P5 F10 1.486(17) . ? P5 F12 1.486(10) . ? P5 F8 1.491(17) . ? P5 F9 1.493(17) . ? C1S Cl2 1.68(2) . ? C1S Cl1 1.70(2) . ? C1S H1S1 0.9700 . ? C1S H1S2 0.9700 . ? C2S Cl4 1.71(2) . ? C2S Cl3 1.718(18) 6 ? C2S Cl3 1.718(18) . ? C2S H2S1 0.9700 . ? C2S H2S2 0.9700 . ? O1S C3S 1.44(2) . ? O1S H1S 0.8200 . ? C3S H3S1 0.9600 . ? C3S H3S2 0.9600 . ? C3S H3S3 0.9600 . ? 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 97.9(2) . . ? P2 Pt1 S1 168.4(2) . 2 ? P1 Pt1 S1 93.2(2) . 2 ? P2 Pt1 S1 86.4(2) . . ? P1 Pt1 S1 175.23(18) . . ? S1 Pt1 S1 82.4(2) 2 . ? C1X S1 C1 10(4) . . ? C1X S1 Pt1 110(3) . 2 ? C1 S1 Pt1 102(3) . 2 ? C1X S1 Pt1 110(2) . . ? C1 S1 Pt1 106.1(17) . . ? Pt1 S1 Pt1 91.8(2) 2 . ? C1B P1 C1C 110.4(4) . . ? C1B P1 C1A 101.6(4) . . ? C1C P1 C1A 104.2(4) . . ? C1B P1 Pt1 114.3(4) . . ? C1C P1 Pt1 111.5(4) . . ? C1A P1 Pt1 113.9(4) . . ? C1E P2 C1F 106.8(4) . . ? C1E P2 C1D 104.2(4) . . ? C1F P2 C1D 104.3(4) . . ? C1E P2 Pt1 112.4(3) . . ? C1F P2 Pt1 108.2(4) . . ? C1D P2 Pt1 120.0(3) . . ? S1 C1X H1X1 109.5 . . ? S1 C1X H1X2 109.5 . . ? H1X1 C1X H1X2 109.5 . . ? S1 C1X H1X3 109.5 . . ? H1X1 C1X H1X3 109.5 . . ? H1X2 C1X H1X3 109.5 . . ? C2 C1 S1 105(3) . . ? C2 C1 H1X 110.8 . . ? S1 C1 H1X 110.8 . . ? C2 C1 H1Y 110.8 . . ? S1 C1 H1Y 110.8 . . ? H1X C1 H1Y 108.9 . . ? N1 C2 C1 118(4) . . ? N1 C2 H2X 107.9 . . ? C1 C2 H2X 107.9 . . ? N1 C2 H2Y 107.9 . . ? C1 C2 H2Y 107.9 . . ? H2X C2 H2Y 107.2 . . ? N2 C6 H6A 109.5 . . ? N2 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? N2 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 N1 C3 108.0 . . ? C5 N1 C2 125(5) . . ? C3 N1 C2 127(5) . . ? C4 C3 N1 108.0 . . ? C4 C3 H3 126.0 . . ? N1 C3 H3 126.0 . . ? N2 C4 C3 108.0 . . ? N2 C4 H4 126.0 . . ? C3 C4 H4 126.0 . . ? C5 N2 C4 108.0 . . ? C5 N2 C6 118(2) . . ? C4 N2 C6 134(2) . . ? N1 C5 N2 108.0 . . ? N1 C5 H5 126.0 . . ? N2 C5 H5 126.0 . . ? C2A C1A C6A 120.0 . . ? C2A C1A P1 120.3(3) . . ? C6A C1A P1 119.7(3) . . ? C1A C2A C3A 120.0 . . ? C1A C2A H2A 120.0 . . ? C3A C2A H2A 120.0 . . ? C2A C3A C4A 120.0 . . ? C2A C3A H3A 120.0 . . ? C4A C3A H3A 120.0 . . ? C3A C4A C5A 120.0 . . ? C3A C4A H4A 120.0 . . ? C5A C4A H4A 120.0 . . ? C6A C5A C4A 120.0 . . ? C6A C5A H5A 120.0 . . ? C4A C5A H5A 120.0 . . ? C5A C6A C1A 120.0 . . ? C5A C6A H6A1 120.0 . . ? C1A C6A H6A1 120.0 . . ? C2B C1B C6B 120.0 . . ? C2B C1B P1 119.5(3) . . ? C6B C1B P1 120.2(3) . . ? C1B C2B C3B 120.0 . . ? C1B C2B H2B1 120.0 . . ? C3B C2B H2B1 120.0 . . ? C4B C3B C2B 120.0 . . ? C4B C3B H3B 120.0 . . ? C2B C3B H3B 120.0 . . ? C3B C4B C5B 120.0 . . ? C3B C4B H4B 120.0 . . ? C5B C4B H4B 120.0 . . ? C4B C5B C6B 120.0 . . ? C4B C5B H5B 120.0 . . ? C6B C5B H5B 120.0 . . ? C1B C6B C5B 120.0 . . ? C1B C6B H6B1 120.0 . . ? C5B C6B H6B1 120.0 . . ? C2C C1C C6C 120.0 . . ? C2C C1C P1 125.6(3) . . ? C6C C1C P1 114.3(3) . . ? C3C C2C C1C 120.0 . . ? C3C C2C H2C 120.0 . . ? C1C C2C H2C 120.0 . . ? C2C C3C C4C 120.0 . . ? C2C C3C H3C 120.0 . . ? C4C C3C H3C 120.0 . . ? C3C C4C C5C 120.0 . . ? C3C C4C H4C 120.0 . . ? C5C C4C H4C 120.0 . . ? C6C C5C C4C 120.0 . . ? C6C C5C H5C 120.0 . . ? C4C C5C H5C 120.0 . . ? C5C C6C C1C 120.0 . . ? C5C C6C H6C1 120.0 . . ? C1C C6C H6C1 120.0 . . ? C2D C1D C6D 120.0 . . ? C2D C1D P2 116.4(3) . . ? C6D C1D P2 123.5(3) . . ? C1D C2D C3D 120.0 . . ? C1D C2D H2D 120.0 . . ? C3D C2D H2D 120.0 . . ? C2D C3D C4D 120.0 . . ? C2D C3D H3D 120.0 . . ? C4D C3D H3D 120.0 . . ? C5D C4D C3D 120.0 . . ? C5D C4D H4D 120.0 . . ? C3D C4D H4D 120.0 . . ? C4D C5D C6D 120.0 . . ? C4D C5D H5D 120.0 . . ? C6D C5D H5D 120.0 . . ? C5D C6D C1D 120.0 . . ? C5D C6D H6D 120.0 . . ? C1D C6D H6D 120.0 . . ? C6E C1E C2E 120.0 . . ? C6E C1E P2 121.5(2) . . ? C2E C1E P2 118.5(2) . . ? C3E C2E C1E 120.0 . . ? C3E C2E H2E 120.0 . . ? C1E C2E H2E 120.0 . . ? C2E C3E C4E 120.0 . . ? C2E C3E H3E 120.0 . . ? C4E C3E H3E 120.0 . . ? C3E C4E C5E 120.0 . . ? C3E C4E H4E 120.0 . . ? C5E C4E H4E 120.0 . . ? C4E C5E C6E 120.0 . . ? C4E C5E H5E 120.0 . . ? C6E C5E H5E 120.0 . . ? C1E C6E C5E 120.0 . . ? C1E C6E H6E 120.0 . . ? C5E C6E H6E 120.0 . . ? C2F C1F C6F 120.0 . . ? C2F C1F P2 118.8(3) . . ? C6F C1F P2 121.2(3) . . ? C1F C2F C3F 120.0 . . ? C1F C2F H2F 120.0 . . ? C3F C2F H2F 120.0 . . ? C4F C3F C2F 120.0 . . ? C4F C3F H3F 120.0 . . ? C2F C3F H3F 120.0 . . ? C3F C4F C5F 120.0 . . ? C3F C4F H4F 120.0 . . ? C5F C4F H4F 120.0 . . ? C6F C5F C4F 120.0 . . ? C6F C5F H5F 120.0 . . ? C4F C5F H5F 120.0 . . ? C5F C6F C1F 120.0 . . ? C5F C6F H6F 120.0 . . ? C1F C6F H6F 120.0 . . ? F4 P3 F2 180.000(5) . . ? F4 P3 F1 87.9(13) . 2_656 ? F2 P3 F1 92.1(13) . 2_656 ? F4 P3 F1 87.9(13) . . ? F2 P3 F1 92.1(13) . . ? F1 P3 F1 176(3) 2_656 . ? F4 P3 F3 87.7(15) . . ? F2 P3 F3 92.3(15) . . ? F1 P3 F3 89.1(17) 2_656 . ? F1 P3 F3 90.7(17) . . ? F4 P3 F3 87.7(15) . 2_656 ? F2 P3 F3 92.3(15) . 2_656 ? F1 P3 F3 90.7(17) 2_656 2_656 ? F1 P3 F3 89.2(17) . 2_656 ? F3 P3 F3 175(3) . 2_656 ? F6 P4 F6 180.0 . 5 ? F6 P4 F5 90.0 . . ? F6 P4 F5 90.0 5 . ? F6 P4 F5 90.0 . 5 ? F6 P4 F5 90.0 5 5 ? F5 P4 F5 179.997(2) . 5 ? F6 P4 F7 90.0 . . ? F6 P4 F7 90.0 5 . ? F5 P4 F7 90.5(12) . . ? F5 P4 F7 89.5(12) 5 . ? F6 P4 F7 90.0 . 5 ? F6 P4 F7 90.0 5 5 ? F5 P4 F7 89.5(12) . 5 ? F5 P4 F7 90.5(12) 5 5 ? F7 P4 F7 179.997(3) . 5 ? F11 P5 F12 90.3(6) . 6_565 ? F11 P5 F10 90.2(8) . . ? F12 P5 F10 90.0(6) 6_565 . ? F11 P5 F12 90.2(6) . . ? F12 P5 F12 179.5(12) 6_565 . ? F10 P5 F12 90.0(6) . . ? F11 P5 F8 90.0(8) . . ? F12 P5 F8 90.0(6) 6_565 . ? F10 P5 F8 179.7(11) . . ? F12 P5 F8 90.0(6) . . ? F11 P5 F9 179.8(11) . . ? F12 P5 F9 89.7(6) 6_565 . ? F10 P5 F9 90.0(8) . . ? F12 P5 F9 89.8(6) . . ? F8 P5 F9 89.7(8) . . ? Cl2 C1S Cl1 105.5(17) . . ? Cl2 C1S H1S1 110.6 . . ? Cl1 C1S H1S1 110.6 . . ? Cl2 C1S H1S2 110.6 . . ? Cl1 C1S H1S2 110.6 . . ? H1S1 C1S H1S2 108.8 . . ? Cl4 C2S Cl3 101.5(14) . 6 ? Cl4 C2S Cl3 101.5(14) . . ? Cl3 C2S Cl3 157(3) 6 . ? Cl4 C2S H2S1 111.5 . . ? Cl3 C2S H2S1 60.0 6 . ? Cl3 C2S H2S1 111.5 . . ? Cl4 C2S H2S2 111.5 . . ? Cl3 C2S H2S2 58.4 6 . ? Cl3 C2S H2S2 111.5 . . ? H2S1 C2S H2S2 109.3 . . ? C3S O1S H1S 109.5 . . ? O1S C3S H3S1 109.5 . . ? O1S C3S H3S2 109.5 . . ? H3S1 C3S H3S2 109.5 . . ? O1S C3S H3S3 109.5 . . ? H3S1 C3S H3S3 109.5 . . ? H3S2 C3S H3S3 109.5 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 24.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.782 _refine_diff_density_min -1.297 _refine_diff_density_rms 0.240 # Attachment '8.cif' data_6399 _database_code_depnum_ccdc_archive 'CCDC 745473' #TrackingRef '8.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78.50 H71 Cl F12 N2 P6 Pt2 S2' _chemical_formula_weight 1945.94 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 26.636(3) _cell_length_b 26.735(3) _cell_length_c 17.911(2) _cell_angle_alpha 90.00 _cell_angle_beta 129.555(2) _cell_angle_gamma 90.00 _cell_volume 9834(2) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 3697 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 20.30 _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 'Not Measured' _exptl_crystal_density_diffrn 1.314 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3836 _exptl_absorpt_coefficient_mu 3.067 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.3886 _exptl_absorpt_correction_T_max 0.7490 _exptl_absorpt_process_details 'Sadabs, (Sheldrick 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 28167 _diffrn_reflns_av_R_equivalents 0.0654 _diffrn_reflns_av_sigmaI/netI 0.0731 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 25.00 _reflns_number_total 8868 _reflns_number_gt 5408 _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. The imidazole ring with several restraints: C5-C6 2.53(2), N2-C6/N1-C2 1.48 (2) and C1-C2 1.54(2). The solvent CH2Cl2 with the restrains as C-Cl 1.78(1), Cl-Cl 2.7. The anion PF6 with the restrains of F-F 2.1, P-F 1.50(1). The imidazole is disorder. Attempts to obtain a better refinement using space groups with lower symmetry did not give much improvement. We are also unable to locate the solvent molecules in the voids. A possible explanation is that these small molecules (CH2Cl2 and methanol) tend to escape when the crystal is exposed in air. In addition, there are indeed residual peaks in the void space which were not accounted. The peaks heights are low and could probably be due to fractional solvent molecules such as CH2Cl2 or water. ; _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^)+(0.1184P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8868 _refine_ls_number_parameters 504 _refine_ls_number_restraints 78 _refine_ls_R_factor_all 0.1076 _refine_ls_R_factor_gt 0.0611 _refine_ls_wR_factor_ref 0.1918 _refine_ls_wR_factor_gt 0.1676 _refine_ls_goodness_of_fit_ref 0.981 _refine_ls_restrained_S_all 0.987 _refine_ls_shift/su_max 0.001 _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 0.079749(16) 0.285438(16) 0.08989(2) 0.05868(18) Uani 1 1 d . . . S1 S 0.01127(11) 0.30922(12) -0.07360(18) 0.0657(7) Uani 1 1 d . . . P1 P 0.15360(12) 0.26293(13) 0.06947(19) 0.0662(7) Uani 1 1 d . . . P2 P 0.13873(13) 0.26421(12) 0.24870(19) 0.0657(7) Uani 1 1 d . . . P3 P 0.0000 0.0000 0.0000 0.159(4) Uani 1 4 d SD . . P4 P 0.1481(5) 0.5000 0.1555(8) 0.183(4) Uani 1 2 d SD . . C1 C 0.0119(11) 0.3778(9) -0.0790(14) 0.076(6) Uani 0.50 1 d PD A -1 H1A H -0.0156 0.3925 -0.0667 0.091 Uiso 0.50 1 calc PR A -1 H1B H 0.0557 0.3908 -0.0321 0.091 Uiso 0.50 1 calc PR A -1 C2 C -0.015(2) 0.3884(10) -0.1804(18) 0.149(13) Uani 0.50 1 d PDU A -1 H2Y H 0.0047 0.3660 -0.1985 0.179 Uiso 0.50 1 calc PR A -1 H2X H -0.0614 0.3839 -0.2256 0.179 Uiso 0.50 1 calc PR A -1 N1 N 0.0021(12) 0.4398(6) -0.1816(15) 0.113(8) Uani 0.50 1 d PGDU A -1 C3 C 0.0017(10) 0.4809(8) -0.1319(12) 0.163(16) Uani 0.50 1 d PGU A -1 H3 H -0.0008 0.4790 -0.0824 0.195 Uiso 0.50 1 calc PR A -1 N2 N 0.0056(12) 0.5255(6) -0.1709(15) 0.137(7) Uani 0.50 1 d PGDU A -1 C5 C 0.0085(10) 0.5120(7) -0.2447(13) 0.137(7) Uani 0.50 1 d PGDU A -1 H5 H 0.0114 0.5340 -0.2822 0.165 Uiso 0.50 1 calc PR A -1 C4 C 0.0064(11) 0.4590(7) -0.2514(13) 0.137(7) Uani 0.50 1 d PGU A -1 H4 H 0.0075 0.4402 -0.2939 0.165 Uiso 0.50 1 calc PR A -1 C6 C 0.013(3) 0.5754(10) -0.133(3) 0.19(2) Uani 0.50 1 d PDU A -1 H6X H 0.0139 0.5735 -0.0787 0.285 Uiso 0.50 1 calc PR A -1 H6Y H -0.0228 0.5959 -0.1826 0.285 Uiso 0.50 1 calc PR A -1 H6Z H 0.0531 0.5898 -0.1127 0.285 Uiso 0.50 1 calc PR A -1 C1A C 0.1280(5) 0.2096(4) -0.0078(7) 0.067(3) Uani 1 1 d . A . C2A C 0.0703(6) 0.1868(5) -0.0507(8) 0.085(3) Uani 1 1 d . . . H2A H 0.0422 0.2007 -0.0422 0.102 Uiso 1 1 calc R A . C3A C 0.0498(7) 0.1430(5) -0.1077(10) 0.102(4) Uani 1 1 d . A . H3A H 0.0103 0.1273 -0.1353 0.122 Uiso 1 1 calc R . . C4A C 0.0939(9) 0.1253(6) -0.1191(12) 0.138(6) Uani 1 1 d . . . H4A H 0.0826 0.0972 -0.1575 0.165 Uiso 1 1 calc R A . C5A C 0.1535(9) 0.1474(7) -0.0766(14) 0.125(6) Uani 1 1 d . A . H5A H 0.1820 0.1344 -0.0849 0.150 Uiso 1 1 calc R . . C6A C 0.1684(7) 0.1881(6) -0.0231(10) 0.102(4) Uani 1 1 d . . . H6A H 0.2085 0.2031 0.0059 0.123 Uiso 1 1 calc R A . C1B C 0.1610(5) 0.3132(5) 0.0092(8) 0.075(3) Uani 1 1 d . A . C2B C 0.1471(6) 0.3073(6) -0.0779(9) 0.087(3) Uani 1 1 d . . . H2B H 0.1335 0.2762 -0.1080 0.104 Uiso 1 1 calc R A . C3B C 0.1525(8) 0.3461(8) -0.1219(12) 0.124(6) Uani 1 1 d . A . H3B H 0.1439 0.3412 -0.1805 0.149 Uiso 1 1 calc R . . C4B C 0.1705(9) 0.3913(9) -0.0798(15) 0.139(7) Uani 1 1 d . . . H4B H 0.1755 0.4170 -0.1094 0.167 Uiso 1 1 calc R A . C5B C 0.1815(8) 0.4011(7) 0.0032(12) 0.123(5) Uani 1 1 d . A . H5B H 0.1923 0.4330 0.0302 0.147 Uiso 1 1 calc R . . C6B C 0.1758(6) 0.3603(6) 0.0464(10) 0.097(4) Uani 1 1 d . . . H6B H 0.1824 0.3657 0.1034 0.117 Uiso 1 1 calc R A . C1C C 0.2379(5) 0.2449(6) 0.1710(8) 0.085(4) Uani 1 1 d . A . C2C C 0.2879(6) 0.2807(6) 0.2079(9) 0.100(4) Uani 1 1 d . . . H2C H 0.2777 0.3127 0.1816 0.120 Uiso 1 1 calc R A . C3C C 0.3537(7) 0.2675(10) 0.2854(11) 0.138(7) Uani 1 1 d . A . H3C H 0.3879 0.2896 0.3089 0.165 Uiso 1 1 calc R . . C4C C 0.3642(8) 0.2190(10) 0.3247(12) 0.137(8) Uani 1 1 d . . . H4C H 0.4066 0.2088 0.3751 0.164 Uiso 1 1 calc R A . C5C C 0.3132(8) 0.1861(7) 0.2901(10) 0.117(5) Uani 1 1 d . A . H5C H 0.3222 0.1554 0.3210 0.141 Uiso 1 1 calc R . . C6C C 0.2490(6) 0.1975(6) 0.2111(9) 0.095(4) Uani 1 1 d . . . H6C H 0.2154 0.1747 0.1863 0.114 Uiso 1 1 calc R A . C1D C 0.1494(6) 0.1975(5) 0.2723(8) 0.078(3) Uani 1 1 d . A . C2D C 0.1202(6) 0.1638(5) 0.1931(9) 0.087(3) Uani 1 1 d . . . H2D H 0.0977 0.1766 0.1309 0.105 Uiso 1 1 calc R A . C3D C 0.1245(7) 0.1144(7) 0.2058(11) 0.111(4) Uani 1 1 d . A . H3D H 0.1047 0.0930 0.1529 0.133 Uiso 1 1 calc R . . C4D C 0.1582(9) 0.0951(6) 0.2975(16) 0.136(6) Uani 1 1 d . . . H4D H 0.1620 0.0606 0.3062 0.163 Uiso 1 1 calc R A . C5D C 0.1870(9) 0.1264(7) 0.3782(13) 0.132(6) Uani 1 1 d . A . H5D H 0.2095 0.1129 0.4398 0.158 Uiso 1 1 calc R . . C6D C 0.1815(7) 0.1782(6) 0.3649(9) 0.097(4) Uani 1 1 d . . . H6D H 0.1991 0.1996 0.4172 0.116 Uiso 1 1 calc R A . C1E C 0.1041(6) 0.2822(5) 0.3065(8) 0.077(3) Uani 1 1 d . A . C2E C 0.0508(6) 0.2557(6) 0.2819(8) 0.093(4) Uani 1 1 d . . . H2E H 0.0341 0.2293 0.2383 0.112 Uiso 1 1 calc R A . C3E C 0.0216(7) 0.2691(7) 0.3234(10) 0.115(5) Uani 1 1 d . A . H3E H -0.0137 0.2515 0.3091 0.138 Uiso 1 1 calc R . . C4E C 0.0486(10) 0.3107(9) 0.3876(13) 0.136(7) Uani 1 1 d . . . H4E H 0.0283 0.3223 0.4115 0.163 Uiso 1 1 calc R A . C5E C 0.1002(9) 0.3326(7) 0.4131(11) 0.126(6) Uani 1 1 d . A . H5E H 0.1181 0.3580 0.4590 0.152 Uiso 1 1 calc R . . C6E C 0.1301(7) 0.3199(6) 0.3755(9) 0.109(4) Uani 1 1 d . . . H6E H 0.1677 0.3366 0.3961 0.130 Uiso 1 1 calc R A . C1F C 0.2170(5) 0.2948(5) 0.3221(7) 0.071(3) Uani 1 1 d . A . C2F C 0.2752(5) 0.2718(5) 0.3979(7) 0.076(3) Uani 1 1 d . . . H2F H 0.2770 0.2382 0.4129 0.091 Uiso 1 1 calc R A . C3F C 0.3327(6) 0.3030(8) 0.4517(10) 0.105(5) Uani 1 1 d . A . H3F H 0.3727 0.2880 0.4994 0.126 Uiso 1 1 calc R . . C4F C 0.3319(7) 0.3494(8) 0.4377(11) 0.118(5) Uani 1 1 d . . . H4F H 0.3695 0.3682 0.4802 0.142 Uiso 1 1 calc R A . C5F C 0.2752(8) 0.3727(6) 0.3590(11) 0.116(5) Uani 1 1 d . A . H5F H 0.2758 0.4060 0.3443 0.139 Uiso 1 1 calc R . . C6F C 0.2167(6) 0.3448(5) 0.3022(8) 0.087(4) Uani 1 1 d . . . H6F H 0.1779 0.3602 0.2513 0.105 Uiso 1 1 calc R A . F1 F 0.0230(9) 0.0431(6) -0.0237(15) 0.359(14) Uani 1 1 d D . . F2 F 0.0626(8) 0.0000 0.1039(8) 0.231(9) Uani 1 2 d SD . . F3 F 0.1422(11) 0.5000 0.0641(11) 0.328(13) Uani 1 2 d SD . . F4 F 0.2018(7) 0.4643(6) 0.1975(12) 0.305(9) Uani 1 1 d DU . . F5 F 0.0963(7) 0.4608(3) 0.1058(11) 0.337(11) Uani 1 1 d DU . . F6 F 0.1459(14) 0.5000 0.2355(14) 0.328(13) Uani 1 2 d SD . . P5 P 0.0000 0.4176(8) 0.5000 0.302(18) Uani 0.50 2 d SPD . . F7 F 0.0000 0.3617(9) 0.5000 0.43(3) Uani 0.50 2 d SPD . . F8 F 0.0405(13) 0.4159(11) 0.6087(8) 0.318(15) Uani 0.50 1 d PD . . F9 F 0.0000 0.4736(9) 0.5000 0.43(3) Uani 0.50 2 d SPD . . F10 F 0.0604(11) 0.4151(16) 0.512(2) 0.318(15) Uani 0.50 1 d PD . . C1S C 0.319(2) 0.5000 0.924(4) 0.51(13) Uiso 0.50 2 d SPD . . H1S1 H 0.3078 0.5309 0.8877 0.616 Uiso 0.25 1 calc PR B . H1S2 H 0.3656 0.4938 0.9618 0.616 Uiso 0.25 1 calc PR . . Cl1 Cl 0.295(2) 0.5000 0.996(3) 0.44(3) Uani 0.50 2 d SPD B . Cl2 Cl 0.2716(17) 0.4488(14) 0.847(3) 0.282(18) Uani 0.25 1 d PD B -1 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 0.0407(2) 0.0850(3) 0.0504(2) -0.00243(19) 0.0290(2) 0.00110(18) S1 0.0446(13) 0.0911(19) 0.0590(15) 0.0018(14) 0.0318(13) -0.0036(13) P1 0.0492(14) 0.098(2) 0.0573(15) -0.0048(14) 0.0365(14) 0.0011(14) P2 0.0521(15) 0.093(2) 0.0565(16) -0.0065(14) 0.0368(14) 0.0001(14) P3 0.145(9) 0.079(6) 0.174(11) 0.000 0.064(9) 0.000 P4 0.173(8) 0.108(6) 0.287(13) 0.000 0.155(9) 0.000 C1 0.072(14) 0.096(18) 0.063(13) -0.006(11) 0.045(12) -0.003(12) C2 0.17(2) 0.13(2) 0.131(19) 0.016(15) 0.085(15) -0.003(16) N1 0.104(13) 0.182(19) 0.090(13) -0.006(12) 0.079(12) 0.002(13) C3 0.18(2) 0.18(3) 0.17(2) -0.030(15) 0.122(18) 0.015(15) N2 0.161(10) 0.134(13) 0.142(9) 0.005(8) 0.108(8) 0.000(8) C5 0.161(10) 0.134(13) 0.142(9) 0.005(8) 0.108(8) 0.000(8) C4 0.161(10) 0.134(13) 0.142(9) 0.005(8) 0.108(8) 0.000(8) C6 0.25(4) 0.24(4) 0.14(3) 0.00(3) 0.16(3) 0.02(3) C1A 0.053(6) 0.089(8) 0.061(6) -0.005(5) 0.037(5) 0.005(5) C2A 0.071(7) 0.110(10) 0.084(8) -0.008(7) 0.055(7) -0.001(7) C3A 0.092(9) 0.095(10) 0.121(11) -0.021(8) 0.069(9) -0.004(8) C4A 0.151(16) 0.119(14) 0.142(14) -0.040(10) 0.093(14) 0.017(12) C5A 0.126(13) 0.131(14) 0.170(16) -0.030(12) 0.118(13) -0.008(11) C6A 0.087(9) 0.125(12) 0.109(10) -0.022(9) 0.070(9) -0.007(8) C1B 0.060(6) 0.100(9) 0.075(7) -0.011(7) 0.048(6) -0.001(6) C2B 0.074(8) 0.121(10) 0.085(8) 0.010(8) 0.060(7) 0.002(7) C3B 0.107(11) 0.19(2) 0.105(12) 0.000(12) 0.081(11) 0.003(12) C4B 0.145(15) 0.17(2) 0.180(19) 0.061(15) 0.142(16) 0.040(14) C5B 0.132(13) 0.131(14) 0.143(13) 0.013(11) 0.106(12) -0.001(10) C6B 0.099(9) 0.123(12) 0.101(9) -0.008(9) 0.078(9) -0.013(8) C1C 0.043(6) 0.150(13) 0.065(7) -0.012(8) 0.037(6) -0.001(7) C2C 0.068(8) 0.155(14) 0.077(8) -0.005(8) 0.046(7) 0.006(8) C3C 0.046(8) 0.26(2) 0.076(10) -0.001(12) 0.024(8) 0.025(11) C4C 0.056(9) 0.26(3) 0.073(10) -0.002(12) 0.029(9) 0.042(12) C5C 0.093(11) 0.182(16) 0.080(9) 0.043(10) 0.057(9) 0.071(11) C6C 0.079(9) 0.128(12) 0.086(9) 0.025(8) 0.057(8) 0.032(8) C1D 0.081(8) 0.094(9) 0.078(8) 0.003(6) 0.060(7) 0.003(6) C2D 0.086(8) 0.089(10) 0.091(9) 0.004(7) 0.059(8) 0.007(7) C3D 0.107(11) 0.125(14) 0.102(11) -0.004(10) 0.068(10) -0.002(10) C4D 0.171(17) 0.079(12) 0.182(19) 0.001(12) 0.124(17) -0.003(11) C5D 0.171(17) 0.111(14) 0.134(14) 0.045(11) 0.106(14) 0.036(12) C6D 0.110(10) 0.109(12) 0.080(8) 0.017(7) 0.064(8) 0.010(8) C1E 0.068(7) 0.110(9) 0.058(6) -0.004(6) 0.042(6) 0.008(6) C2E 0.075(8) 0.151(13) 0.070(7) 0.010(7) 0.053(7) 0.011(8) C3E 0.087(9) 0.188(16) 0.096(10) 0.019(10) 0.070(9) 0.018(10) C4E 0.146(16) 0.198(19) 0.108(12) 0.017(13) 0.101(13) 0.059(15) C5E 0.126(13) 0.173(17) 0.098(11) -0.024(10) 0.080(11) 0.011(12) C6E 0.107(10) 0.146(13) 0.094(9) -0.008(9) 0.074(9) 0.017(9) C1F 0.054(6) 0.105(10) 0.056(6) -0.007(6) 0.036(6) -0.013(6) C2F 0.055(6) 0.105(9) 0.061(7) -0.004(6) 0.033(6) 0.006(6) C3F 0.057(8) 0.170(16) 0.077(9) 0.016(10) 0.037(7) 0.010(9) C4F 0.082(10) 0.149(16) 0.099(11) 0.003(11) 0.047(10) -0.015(10) C5F 0.111(12) 0.114(12) 0.119(12) -0.001(9) 0.071(11) -0.024(9) C6F 0.062(7) 0.116(11) 0.070(7) -0.010(7) 0.036(6) -0.015(7) F1 0.30(2) 0.285(18) 0.42(3) 0.13(2) 0.20(2) -0.073(17) F2 0.24(2) 0.123(13) 0.189(17) 0.000 0.070(17) 0.000 F3 0.32(2) 0.56(4) 0.180(13) 0.000 0.196(17) 0.000 F4 0.273(16) 0.274(17) 0.38(2) 0.141(14) 0.214(16) 0.114(13) F5 0.41(2) 0.35(2) 0.38(2) -0.152(16) 0.31(2) -0.200(18) F6 0.32(2) 0.56(4) 0.180(13) 0.000 0.196(17) 0.000 P5 0.58(5) 0.17(2) 0.54(5) 0.000 0.53(5) 0.000 F7 0.68(9) 0.16(3) 0.82(9) 0.000 0.65(8) 0.000 F8 0.36(3) 0.35(4) 0.43(4) -0.04(3) 0.34(3) 0.02(2) F9 0.68(9) 0.16(3) 0.82(9) 0.000 0.65(8) 0.000 F10 0.36(3) 0.35(4) 0.43(4) -0.04(3) 0.34(3) 0.02(2) Cl1 0.42(5) 0.15(2) 0.67(7) 0.000 0.30(6) 0.000 Cl2 0.30(3) 0.29(4) 0.44(5) -0.13(4) 0.32(4) -0.10(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P2 2.278(3) . ? Pt1 P1 2.298(2) . ? Pt1 S1 2.338(2) 2 ? Pt1 S1 2.346(3) . ? S1 C1 1.84(2) . ? S1 Pt1 2.338(2) 2 ? P1 C1A 1.792(11) . ? P1 C1B 1.812(13) . ? P1 C1C 1.838(11) . ? P2 C1F 1.803(11) . ? P2 C1D 1.812(13) . ? P2 C1E 1.837(11) . ? P3 F1 1.488(8) 5 ? P3 F1 1.488(8) 2 ? P3 F1 1.488(8) . ? P3 F1 1.488(8) 6 ? P3 F2 1.513(9) . ? P3 F2 1.514(9) 5 ? P4 F4 1.467(8) . ? P4 F4 1.467(8) 6_565 ? P4 F6 1.472(9) . ? P4 F5 1.495(8) . ? P4 F5 1.495(8) 6_565 ? P4 F3 1.540(9) . ? C1 C2 1.499(18) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 N1 1.449(18) . ? C2 H2Y 0.9700 . ? C2 H2X 0.9700 . ? N1 C3 1.4200 . ? N1 C4 1.4200 . ? C3 N2 1.4200 . ? C3 H3 0.9300 . ? N2 C5 1.4200 . ? N2 C6 1.451(17) . ? C5 C4 1.4200 . ? C5 H5 0.9300 . ? C4 H4 0.9300 . ? C6 H6X 0.9600 . ? C6 H6Y 0.9600 . ? C6 H6Z 0.9600 . ? C1A C2A 1.350(15) . ? C1A C6A 1.393(15) . ? C2A C3A 1.415(17) . ? C2A H2A 0.9300 . ? C3A C4A 1.397(19) . ? C3A H3A 0.9300 . ? C4A C5A 1.38(2) . ? C4A H4A 0.9300 . ? C5A C6A 1.332(19) . ? C5A H5A 0.9300 . ? C6A H6A 0.9300 . ? C1B C6B 1.360(17) . ? C1B C2B 1.363(15) . ? C2B C3B 1.37(2) . ? C2B H2B 0.9300 . ? C3B C4B 1.34(2) . ? C3B H3B 0.9300 . ? C4B C5B 1.34(2) . ? C4B H4B 0.9300 . ? C5B C6B 1.402(19) . ? C5B H5B 0.9300 . ? C6B H6B 0.9300 . ? C1C C6C 1.393(19) . ? C1C C2C 1.415(17) . ? C2C C3C 1.424(19) . ? C2C H2C 0.9300 . ? C3C C4C 1.42(2) . ? C3C H3C 0.9300 . ? C4C C5C 1.39(2) . ? C4C H4C 0.9300 . ? C5C C6C 1.391(18) . ? C5C H5C 0.9300 . ? C6C H6C 0.9300 . ? C1D C6D 1.393(15) . ? C1D C2D 1.423(16) . ? C2D C3D 1.334(19) . ? C2D H2D 0.9300 . ? C3D C4D 1.38(2) . ? C3D H3D 0.9300 . ? C4D C5D 1.40(2) . ? C4D H4D 0.9300 . ? C5D C6D 1.40(2) . ? C5D H5D 0.9300 . ? C6D H6D 0.9300 . ? C1E C2E 1.383(16) . ? C1E C6E 1.391(17) . ? C2E C3E 1.421(17) . ? C2E H2E 0.9300 . ? C3E C4E 1.42(2) . ? C3E H3E 0.9300 . ? C4E C5E 1.28(2) . ? C4E H4E 0.9300 . ? C5E C6E 1.374(18) . ? C5E H5E 0.9300 . ? C6E H6E 0.9300 . ? C1F C6F 1.382(15) . ? C1F C2F 1.395(15) . ? C2F C3F 1.446(19) . ? C2F H2F 0.9300 . ? C3F C4F 1.264(19) . ? C3F H3F 0.9300 . ? C4F C5F 1.39(2) . ? C4F H4F 0.9300 . ? C5F C6F 1.414(17) . ? C5F H5F 0.9300 . ? C6F H6F 0.9300 . ? P5 F10 1.482(10) 2_556 ? P5 F10 1.482(10) . ? P5 F7 1.493(10) . ? P5 F9 1.499(10) . ? P5 F8 1.510(10) . ? P5 F8 1.510(10) 2_556 ? F9 F9 1.41(5) 5_566 ? C1S Cl2 1.776(10) . ? C1S Cl2 1.776(10) 6_565 ? C1S Cl1 1.783(10) . ? C1S H1S1 0.9700 . ? C1S H1S2 0.9700 . ? 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 98.85(10) . . ? P2 Pt1 S1 93.40(9) . 2 ? P1 Pt1 S1 167.42(9) . 2 ? P2 Pt1 S1 174.80(9) . . ? P1 Pt1 S1 86.34(9) . . ? S1 Pt1 S1 81.39(10) 2 . ? C1 S1 Pt1 107.9(7) . 2 ? C1 S1 Pt1 108.1(6) . . ? Pt1 S1 Pt1 90.13(9) 2 . ? C1A P1 C1B 105.2(5) . . ? C1A P1 C1C 100.4(6) . . ? C1B P1 C1C 104.8(6) . . ? C1A P1 Pt1 112.8(3) . . ? C1B P1 Pt1 109.3(4) . . ? C1C P1 Pt1 122.7(3) . . ? C1F P2 C1D 109.9(6) . . ? C1F P2 C1E 103.5(5) . . ? C1D P2 C1E 100.7(5) . . ? C1F P2 Pt1 110.8(4) . . ? C1D P2 Pt1 114.7(4) . . ? C1E P2 Pt1 116.4(4) . . ? F1 P3 F1 101.4(17) 5 2 ? F1 P3 F1 179.997(2) 5 . ? F1 P3 F1 78.6(17) 2 . ? F1 P3 F1 78.6(17) 5 6 ? F1 P3 F1 179.994(2) 2 6 ? F1 P3 F1 101.4(17) . 6 ? F1 P3 F2 88.9(8) 5 . ? F1 P3 F2 88.9(8) 2 . ? F1 P3 F2 91.1(8) . . ? F1 P3 F2 91.1(8) 6 . ? F1 P3 F2 91.1(8) 5 5 ? F1 P3 F2 91.1(8) 2 5 ? F1 P3 F2 88.9(8) . 5 ? F1 P3 F2 88.9(8) 6 5 ? F2 P3 F2 179.998(2) . 5 ? F4 P4 F4 81.1(14) . 6_565 ? F4 P4 F6 97.5(12) . . ? F4 P4 F6 97.5(12) 6_565 . ? F4 P4 F5 94.5(7) . . ? F4 P4 F5 172.5(10) 6_565 . ? F6 P4 F5 89.1(10) . . ? F4 P4 F5 172.5(10) . 6_565 ? F4 P4 F5 94.5(7) 6_565 6_565 ? F6 P4 F5 89.1(10) . 6_565 ? F5 P4 F5 89.1(10) . 6_565 ? F4 P4 F3 87.2(8) . . ? F4 P4 F3 87.2(8) 6_565 . ? F6 P4 F3 173.7(16) . . ? F5 P4 F3 86.4(8) . . ? F5 P4 F3 86.4(8) 6_565 . ? C2 C1 S1 103.8(15) . . ? C2 C1 H1A 111.0 . . ? S1 C1 H1A 111.0 . . ? C2 C1 H1B 111.0 . . ? S1 C1 H1B 111.0 . . ? H1A C1 H1B 109.0 . . ? N1 C2 C1 107(2) . . ? N1 C2 H2Y 110.4 . . ? C1 C2 H2Y 110.4 . . ? N1 C2 H2X 110.4 . . ? C1 C2 H2X 110.4 . . ? H2Y C2 H2X 108.6 . . ? C3 N1 C4 108.0 . . ? C3 N1 C2 126.9(18) . . ? C4 N1 C2 123.6(17) . . ? N1 C3 N2 108.0 . . ? N1 C3 H3 126.0 . . ? N2 C3 H3 126.0 . . ? C5 N2 C3 108.0 . . ? C5 N2 C6 126.7(17) . . ? C3 N2 C6 124.9(17) . . ? C4 C5 N2 108.0 . . ? C4 C5 H5 126.0 . . ? N2 C5 H5 126.0 . . ? C5 C4 N1 108.0 . . ? C5 C4 H4 126.0 . . ? N1 C4 H4 126.0 . . ? N2 C6 H6X 109.5 . . ? N2 C6 H6Y 109.5 . . ? H6X C6 H6Y 109.5 . . ? N2 C6 H6Z 109.5 . . ? H6X C6 H6Z 109.5 . . ? H6Y C6 H6Z 109.5 . . ? C2A C1A C6A 116.3(11) . . ? C2A C1A P1 122.3(8) . . ? C6A C1A P1 121.3(9) . . ? C1A C2A C3A 124.1(11) . . ? C1A C2A H2A 117.9 . . ? C3A C2A H2A 117.9 . . ? C4A C3A C2A 114.3(13) . . ? C4A C3A H3A 122.9 . . ? C2A C3A H3A 122.9 . . ? C5A C4A C3A 123.6(14) . . ? C5A C4A H4A 118.2 . . ? C3A C4A H4A 118.2 . . ? C6A C5A C4A 117.2(14) . . ? C6A C5A H5A 121.4 . . ? C4A C5A H5A 121.4 . . ? C5A C6A C1A 124.4(14) . . ? C5A C6A H6A 117.8 . . ? C1A C6A H6A 117.8 . . ? C6B C1B C2B 116.8(13) . . ? C6B C1B P1 120.1(9) . . ? C2B C1B P1 122.9(11) . . ? C1B C2B C3B 121.4(15) . . ? C1B C2B H2B 119.3 . . ? C3B C2B H2B 119.3 . . ? C4B C3B C2B 119.4(16) . . ? C4B C3B H3B 120.3 . . ? C2B C3B H3B 120.3 . . ? C3B C4B C5B 123.1(18) . . ? C3B C4B H4B 118.4 . . ? C5B C4B H4B 118.4 . . ? C4B C5B C6B 115.7(17) . . ? C4B C5B H5B 122.1 . . ? C6B C5B H5B 122.1 . . ? C1B C6B C5B 123.3(13) . . ? C1B C6B H6B 118.3 . . ? C5B C6B H6B 118.3 . . ? C6C C1C C2C 123.1(11) . . ? C6C C1C P1 118.3(10) . . ? C2C C1C P1 118.6(11) . . ? C1C C2C C3C 119.9(16) . . ? C1C C2C H2C 120.1 . . ? C3C C2C H2C 120.1 . . ? C4C C3C C2C 116.2(18) . . ? C4C C3C H3C 121.9 . . ? C2C C3C H3C 121.9 . . ? C5C C4C C3C 122.1(16) . . ? C5C C4C H4C 119.0 . . ? C3C C4C H4C 119.0 . . ? C6C C5C C4C 122.2(16) . . ? C6C C5C H5C 118.9 . . ? C4C C5C H5C 118.9 . . ? C5C C6C C1C 116.4(14) . . ? C5C C6C H6C 121.8 . . ? C1C C6C H6C 121.8 . . ? C6D C1D C2D 118.9(12) . . ? C6D C1D P2 121.9(10) . . ? C2D C1D P2 119.1(9) . . ? C3D C2D C1D 121.7(13) . . ? C3D C2D H2D 119.2 . . ? C1D C2D H2D 119.2 . . ? C2D C3D C4D 119.6(15) . . ? C2D C3D H3D 120.2 . . ? C4D C3D H3D 120.2 . . ? C3D C4D C5D 121.4(16) . . ? C3D C4D H4D 119.3 . . ? C5D C4D H4D 119.3 . . ? C6D C5D C4D 119.1(15) . . ? C6D C5D H5D 120.4 . . ? C4D C5D H5D 120.4 . . ? C1D C6D C5D 119.2(14) . . ? C1D C6D H6D 120.4 . . ? C5D C6D H6D 120.4 . . ? C2E C1E C6E 118.9(11) . . ? C2E C1E P2 118.0(9) . . ? C6E C1E P2 123.1(10) . . ? C1E C2E C3E 119.8(14) . . ? C1E C2E H2E 120.1 . . ? C3E C2E H2E 120.1 . . ? C2E C3E C4E 117.2(14) . . ? C2E C3E H3E 121.4 . . ? C4E C3E H3E 121.4 . . ? C5E C4E C3E 121.4(15) . . ? C5E C4E H4E 119.3 . . ? C3E C4E H4E 119.3 . . ? C4E C5E C6E 122.6(17) . . ? C4E C5E H5E 118.7 . . ? C6E C5E H5E 118.7 . . ? C5E C6E C1E 119.8(15) . . ? C5E C6E H6E 120.1 . . ? C1E C6E H6E 120.1 . . ? C6F C1F C2F 119.8(11) . . ? C6F C1F P2 115.9(9) . . ? C2F C1F P2 124.2(10) . . ? C1F C2F C3F 116.4(13) . . ? C1F C2F H2F 121.8 . . ? C3F C2F H2F 121.8 . . ? C4F C3F C2F 123.8(14) . . ? C4F C3F H3F 118.1 . . ? C2F C3F H3F 118.1 . . ? C3F C4F C5F 120.7(16) . . ? C3F C4F H4F 119.6 . . ? C5F C4F H4F 119.6 . . ? C4F C5F C6F 118.6(15) . . ? C4F C5F H5F 120.7 . . ? C6F C5F H5F 120.7 . . ? C1F C6F C5F 120.1(13) . . ? C1F C6F H6F 119.9 . . ? C5F C6F H6F 119.9 . . ? F10 P5 F10 175(4) 2_556 . ? F10 P5 F7 87.5(19) 2_556 . ? F10 P5 F7 87.5(19) . . ? F10 P5 F9 92.5(19) 2_556 . ? F10 P5 F9 92.5(19) . . ? F7 P5 F9 180.000(7) . . ? F10 P5 F8 90.3(10) 2_556 . ? F10 P5 F8 89.6(11) . . ? F7 P5 F8 88.3(10) . . ? F9 P5 F8 91.7(10) . . ? F10 P5 F8 89.6(10) 2_556 2_556 ? F10 P5 F8 90.2(10) . 2_556 ? F7 P5 F8 88.3(10) . 2_556 ? F9 P5 F8 91.7(10) . 2_556 ? F8 P5 F8 177(2) . 2_556 ? F9 F9 P5 179.996(8) 5_566 . ? Cl2 C1S Cl2 101(4) . 6_565 ? Cl2 C1S Cl1 98.6(11) . . ? Cl2 C1S Cl1 98.6(11) 6_565 . ? Cl2 C1S H1S1 112.0 . . ? Cl2 C1S H1S1 20.1 6_565 . ? Cl1 C1S H1S1 112.0 . . ? Cl2 C1S H1S2 112.0 . . ? Cl2 C1S H1S2 129.7 6_565 . ? Cl1 C1S H1S2 112.0 . . ? H1S1 C1S H1S2 109.7 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.132 _refine_diff_density_min -1.153 _refine_diff_density_rms 0.185