Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Pilar Gonzalez-Duarte' _publ_contact_author_address ; Departament de Quimica Universitat Autonoma de Barcelona Bellaterra Barcelona 08193 SPAIN ; _publ_contact_author_email PILAR.GONZALEZ.DUARTE@UAB.ES _publ_section_title ; Influence of the terminal ligands on the reactivity of the {Pt2(mu-S)2} core in [Pt2(Ph2X(CH2)2XPh2)2(mu-S)2] (X = P or As) complexes ; _publ_requested_category FM loop_ _publ_author_name 'Pilar Gonzalez-Duarte' 'Iluminada Gallardo' 'A. Lledos' 'Ruben Mas-Balleste' 'Fernando Novio' ; N.Vila ; # CIF produced by WinGX routine CIF_UPDATE # Created on 2003-10-14 at 17:01:13 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.2 # Request file : F:\Monocristal\wingx\files\archive.dat # CIF files read : ub02fb2n struct data_ub02fb2n _database_code_depnum_ccdc_archive 'CCDC 262977' _audit_creation_date 2003-10-14T17:01:13-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; bis((\m~2~-Sulfido)-(1,2-bis(diphenylarsino)ethane)-platinum) benzene solvate ; _chemical_formula_moiety 'C52 H48 As4 Pt2 S2 , 2(C6 H6)' _chemical_formula_sum 'C64 H60 As4 Pt2 S2' _chemical_formula_weight 1583.1 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 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 15.0056(16) _cell_length_b 25.843(3) _cell_length_c 15.1951(17) _cell_angle_alpha 90 _cell_angle_beta 96.204(2) _cell_angle_gamma 90 _cell_volume 5858.0(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1775 _cell_measurement_theta_min 2.56 _cell_measurement_theta_max 26.09 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.1 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3056 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 7.123 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.647247 _exptl_absorpt_correction_type 'multi-scan symmetry-related measurements' #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_reflns_av_R_equivalents 0.0703 _diffrn_reflns_av_unetI/netI 0.0638 _diffrn_reflns_number 11949 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 26.39 _diffrn_reflns_theta_full 26.39 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _reflns_number_total 11949 _reflns_number_gt 7518 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'BRUKER Smart' _computing_cell_refinement 'BRUKER Smart' _computing_data_reduction 'BRUKER Saint' _computing_structure_solution 'DIRDIF96 (Beurskens et al., 1996)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc [0.00000+1.00000exp(0.05(sin\q/\l)^2^)]/ [\s^2^(Fo^2^)+0.0000+31.4850*P+(0.0000P)^2^+0.0000sin\q/\l] where P = 0.33333Fo^2^ + 0.66667Fc^2^ ; _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_number_reflns 11949 _refine_ls_number_parameters 649 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0959 _refine_ls_R_factor_gt 0.0384 _refine_ls_wR_factor_ref 0.0826 _refine_ls_wR_factor_gt 0.0643 _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_restrained_S_all 1.094 _refine_ls_shift/su_max 0.018 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 1.171 _refine_diff_density_min -1.451 _refine_diff_density_rms 0.171 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 0.25792(2) 0.077673(12) 0.70581(2) 0.03772(9) Uani 1 1 d . . . Pt2 Pt 0.21688(2) 0.182989(12) 0.59138(2) 0.03448(8) Uani 1 1 d . . . S3 S 0.16559(14) 0.14854(8) 0.71750(13) 0.0417(5) Uani 1 1 d . . . S4 S 0.34678(14) 0.13681(9) 0.63877(16) 0.0501(6) Uani 1 1 d . . . As5 As 0.15675(6) 0.02155(3) 0.76581(6) 0.0448(2) Uani 1 1 d . . . C6 C 0.2048(6) -0.0485(3) 0.7644(6) 0.057(3) Uani 1 1 d . . . H6A H 0.1764 -0.0702 0.8053 0.068 Uiso 1 1 calc R . . H6B H 0.1928 -0.0632 0.7055 0.068 Uiso 1 1 calc R . . C7 C 0.3047(7) -0.0463(4) 0.7910(7) 0.069(3) Uani 1 1 d . . . H7A H 0.3313 -0.0797 0.7808 0.082 Uiso 1 1 calc R . . H7B H 0.3162 -0.0383 0.8535 0.082 Uiso 1 1 calc R . . As8 As 0.35890(6) 0.00709(3) 0.72128(6) 0.0463(2) Uani 1 1 d . . . As9 As 0.08147(5) 0.22828(3) 0.55844(5) 0.03610(19) Uani 1 1 d . . . C10 C 0.0941(6) 0.2743(3) 0.4581(5) 0.046(2) Uani 1 1 d . . . H10A H 0.0355 0.2817 0.4271 0.055 Uiso 1 1 calc R . . H10B H 0.1209 0.3068 0.4793 0.055 Uiso 1 1 calc R . . C11 C 0.1532(5) 0.2486(3) 0.3949(5) 0.046(2) Uani 1 1 d . . . H11A H 0.1709 0.2742 0.3535 0.055 Uiso 1 1 calc R . . H11B H 0.119 0.222 0.3612 0.055 Uiso 1 1 calc R . . As12 As 0.25938(5) 0.21799(3) 0.45787(5) 0.0373(2) Uani 1 1 d . . . C13 C 0.1521(6) 0.0339(3) 0.8916(6) 0.045(2) Uani 1 1 d . . . C14 C 0.1944(6) 0.0762(4) 0.9295(6) 0.056(2) Uani 1 1 d . . . H14 H 0.2196 0.1003 0.8939 0.067 Uiso 1 1 calc R . . C15 C 0.2004(7) 0.0841(4) 1.0194(7) 0.071(3) Uani 1 1 d . . . H15 H 0.2301 0.113 1.0446 0.085 Uiso 1 1 calc R . . C16 C 0.1620(7) 0.0488(5) 1.0717(7) 0.073(3) Uani 1 1 d . . . H16 H 0.1659 0.0535 1.1327 0.087 Uiso 1 1 calc R . . C17 C 0.1183(8) 0.0070(5) 1.0340(7) 0.083(4) Uani 1 1 d . . . H17 H 0.092 -0.0165 1.0695 0.099 Uiso 1 1 calc R . . C18 C 0.1125(7) -0.0011(4) 0.9444(7) 0.066(3) Uani 1 1 d . . . H18 H 0.0821 -0.0298 0.9193 0.08 Uiso 1 1 calc R . . C19 C 0.3895(6) -0.0308(3) 0.6196(6) 0.048(2) Uani 1 1 d . . . C20 C 0.3661(8) -0.0112(4) 0.5366(7) 0.078(3) Uani 1 1 d . . . H20 H 0.3353 0.02 0.5293 0.093 Uiso 1 1 calc R . . C21 C 0.3888(10) -0.0385(5) 0.4631(8) 0.105(5) Uani 1 1 d . . . H21 H 0.3714 -0.0262 0.4063 0.126 Uiso 1 1 calc R . . C22 C 0.4369(9) -0.0834(5) 0.4752(9) 0.093(4) Uani 1 1 d . . . H22 H 0.4525 -0.1015 0.4261 0.111 Uiso 1 1 calc R . . C23 C 0.4614(8) -0.1014(5) 0.5547(9) 0.088(4) Uani 1 1 d . . . H23 H 0.4957 -0.1314 0.5613 0.105 Uiso 1 1 calc R . . C24 C 0.4373(7) -0.0765(4) 0.6284(7) 0.077(3) Uani 1 1 d . . . H24 H 0.4531 -0.0905 0.6843 0.093 Uiso 1 1 calc R . . C25 C 0.4746(6) 0.0182(4) 0.7891(6) 0.052(2) Uani 1 1 d . . . C26 C 0.5250(7) 0.0585(4) 0.7661(7) 0.072(3) Uani 1 1 d . . . H26 H 0.503 0.0796 0.7191 0.087 Uiso 1 1 calc R . . C27 C 0.6080(8) 0.0691(5) 0.8105(10) 0.103(4) Uani 1 1 d . . . H27 H 0.6428 0.0959 0.7919 0.124 Uiso 1 1 calc R . . C28 C 0.6380(9) 0.0404(6) 0.8805(10) 0.100(5) Uani 1 1 d . . . H28 H 0.6932 0.0481 0.9117 0.12 Uiso 1 1 calc R . . C29 C 0.5908(9) 0.0012(5) 0.9062(8) 0.092(4) Uani 1 1 d . . . H29 H 0.6132 -0.0185 0.9548 0.111 Uiso 1 1 calc R . . C30 C 0.5068(8) -0.0111(4) 0.8608(7) 0.080(3) Uani 1 1 d . . . H30 H 0.4735 -0.0387 0.8792 0.097 Uiso 1 1 calc R . . C31 C 0.0332(7) 0.0107(4) 0.7161(7) 0.060(3) Uani 1 1 d . . . C32 C 0.0148(9) -0.0212(5) 0.6444(9) 0.101(4) Uani 1 1 d . . . H32 H 0.062 -0.0373 0.6204 0.121 Uiso 1 1 calc R . . C33 C -0.0720(12) -0.0301(6) 0.6069(12) 0.122(6) Uani 1 1 d . . . H33 H -0.0841 -0.0508 0.557 0.147 Uiso 1 1 calc R . . C34 C -0.1385(12) -0.0073(8) 0.6463(12) 0.128(7) Uani 1 1 d . . . H34 H -0.1977 -0.0146 0.6255 0.154 Uiso 1 1 calc R . . C35 C -0.1221(10) 0.0251(9) 0.7133(10) 0.143(8) Uani 1 1 d . . . H35 H -0.1694 0.042 0.7358 0.171 Uiso 1 1 calc R . . C36 C -0.0351(8) 0.0340(5) 0.7503(8) 0.095(4) Uani 1 1 d . . . H36 H -0.024 0.0561 0.7986 0.114 Uiso 1 1 calc R . . C37 C -0.0264(5) 0.1896(3) 0.5245(5) 0.040(2) Uani 1 1 d . . . C38 C -0.1039(6) 0.2130(4) 0.4892(6) 0.056(2) Uani 1 1 d . . . H38 H -0.1039 0.2485 0.4793 0.067 Uiso 1 1 calc R . . C39 C -0.1822(7) 0.1854(5) 0.4677(7) 0.070(3) Uani 1 1 d . . . H39 H -0.2336 0.2025 0.4435 0.084 Uiso 1 1 calc R . . C40 C -0.1845(8) 0.1347(5) 0.4814(7) 0.077(3) Uani 1 1 d . . . H40 H -0.2376 0.1164 0.4676 0.093 Uiso 1 1 calc R . . C41 C -0.1094(9) 0.1097(4) 0.5154(7) 0.079(3) Uani 1 1 d . . . H41 H -0.1113 0.0741 0.5244 0.095 Uiso 1 1 calc R . . C42 C -0.0281(7) 0.1365(3) 0.5375(6) 0.059(3) Uani 1 1 d . . . H42 H 0.0233 0.119 0.5603 0.071 Uiso 1 1 calc R . . C43 C 0.0403(5) 0.2733(3) 0.6477(5) 0.040(2) Uani 1 1 d . . . C44 C 0.0785(6) 0.3203(4) 0.6666(6) 0.057(2) Uani 1 1 d . . . H44 H 0.1258 0.3309 0.6361 0.069 Uiso 1 1 calc R . . C45 C 0.0489(8) 0.3530(4) 0.7302(6) 0.075(3) Uani 1 1 d . . . H45 H 0.075 0.3853 0.7411 0.09 Uiso 1 1 calc R . . C46 C -0.0196(8) 0.3366(4) 0.7766(7) 0.070(3) Uani 1 1 d . . . H46 H -0.0404 0.3578 0.8193 0.084 Uiso 1 1 calc R . . C47 C -0.0569(6) 0.2892(5) 0.7598(6) 0.064(3) Uani 1 1 d . . . H47 H -0.1025 0.278 0.7921 0.077 Uiso 1 1 calc R . . C48 C -0.0283(6) 0.2577(4) 0.6959(6) 0.054(2) Uani 1 1 d . . . H48 H -0.0552 0.2256 0.6847 0.065 Uiso 1 1 calc R . . C49 C 0.3487(5) 0.2722(3) 0.4646(5) 0.041(2) Uani 1 1 d . . . C50 C 0.3472(6) 0.3122(4) 0.4054(6) 0.053(2) Uani 1 1 d . . . H50 H 0.3015 0.3144 0.3591 0.064 Uiso 1 1 calc R . . C51 C 0.4136(7) 0.3492(4) 0.4147(7) 0.067(3) Uani 1 1 d . . . H51 H 0.4114 0.3766 0.3749 0.08 Uiso 1 1 calc R . . C52 C 0.4826(7) 0.3466(4) 0.4807(7) 0.072(3) Uani 1 1 d . . . H52 H 0.5269 0.3719 0.4861 0.086 Uiso 1 1 calc R . . C53 C 0.4853(7) 0.3066(4) 0.5382(7) 0.077(3) Uani 1 1 d . . . H53 H 0.5325 0.3041 0.583 0.093 Uiso 1 1 calc R . . C54 C 0.4193(7) 0.2695(4) 0.5314(6) 0.067(3) Uani 1 1 d . . . H54 H 0.422 0.2424 0.5719 0.08 Uiso 1 1 calc R . . C55 C 0.2963(5) 0.1740(4) 0.3648(6) 0.047(2) Uani 1 1 d . . . C56 C 0.3089(7) 0.1952(4) 0.2831(7) 0.076(3) Uani 1 1 d . . . H56 H 0.3019 0.2305 0.2733 0.092 Uiso 1 1 calc R . . C57 C 0.3318(9) 0.1631(6) 0.2170(8) 0.093(4) Uani 1 1 d . . . H57 H 0.3401 0.1771 0.1621 0.111 Uiso 1 1 calc R . . C58 C 0.3423(8) 0.1122(6) 0.2301(9) 0.094(5) Uani 1 1 d . . . H58 H 0.3575 0.0913 0.1842 0.113 Uiso 1 1 calc R . . C59 C 0.3309(9) 0.0907(5) 0.3101(10) 0.107(5) Uani 1 1 d . . . H59 H 0.3396 0.0554 0.3194 0.128 Uiso 1 1 calc R . . C60 C 0.3061(7) 0.1223(4) 0.3778(7) 0.076(3) Uani 1 1 d . . . H60 H 0.2961 0.1078 0.4319 0.091 Uiso 1 1 calc R . . C61 C 0.5513(16) 0.2486(13) 0.7731(17) 0.170(14) Uani 1 1 d . . . H61 H 0.5015 0.2483 0.8046 0.204 Uiso 1 1 calc R . . C62 C 0.6167(17) 0.2872(8) 0.7826(12) 0.131(7) Uani 1 1 d . . . H62 H 0.6116 0.3139 0.8226 0.157 Uiso 1 1 calc R . . C63 C 0.6848(12) 0.2863(6) 0.7362(14) 0.112(6) Uani 1 1 d . . . H63 H 0.7281 0.312 0.7451 0.134 Uiso 1 1 calc R . . C64 C 0.6940(11) 0.2504(9) 0.6777(11) 0.112(5) Uani 1 1 d . . . H64 H 0.7417 0.2519 0.6435 0.134 Uiso 1 1 calc R . . C65 C 0.636(2) 0.2121(8) 0.6669(13) 0.153(9) Uani 1 1 d . . . H65 H 0.6438 0.1858 0.6266 0.184 Uiso 1 1 calc R . . C66 C 0.5671(15) 0.2114(9) 0.7136(19) 0.151(12) Uani 1 1 d . . . H66 H 0.527 0.184 0.7054 0.181 Uiso 1 1 calc R . . C67 C 0.775(2) 0.3413(9) 0.501(2) 0.155(10) Uani 1 1 d . . . H67 H 0.7356 0.3369 0.5436 0.186 Uiso 1 1 calc R . . C68 C 0.859(2) 0.3586(8) 0.5248(16) 0.151(11) Uani 1 1 d . . . H68 H 0.8778 0.3665 0.5836 0.181 Uiso 1 1 calc R . . C69 C 0.9162(12) 0.3644(6) 0.462(2) 0.125(8) Uani 1 1 d . . . H69 H 0.9745 0.3759 0.4777 0.15 Uiso 1 1 calc R . . C70 C 0.887(2) 0.3533(8) 0.3788(19) 0.151(8) Uani 1 1 d . . . H70 H 0.9252 0.3585 0.3354 0.182 Uiso 1 1 calc R . . C71 C 0.807(2) 0.3354(9) 0.3552(17) 0.165(14) Uani 1 1 d . . . H71 H 0.789 0.3262 0.2967 0.198 Uiso 1 1 calc R . . C72 C 0.7506(16) 0.3306(9) 0.417(3) 0.176(16) Uani 1 1 d . . . H72 H 0.6923 0.3193 0.4007 0.211 Uiso 1 1 calc R . . 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 0.03637(18) 0.03789(18) 0.03973(18) 0.00167(15) 0.00796(14) 0.00163(15) Pt2 0.03144(17) 0.03572(17) 0.03689(17) 0.00349(14) 0.00640(13) 0.00240(15) S3 0.0440(13) 0.0438(12) 0.0392(12) 0.0058(10) 0.0132(10) 0.0078(10) S4 0.0296(12) 0.0506(14) 0.0705(16) 0.0177(12) 0.0079(11) 0.0022(10) As5 0.0462(5) 0.0425(5) 0.0477(5) 0.0018(4) 0.0145(4) -0.0020(4) C6 0.066(7) 0.048(6) 0.061(6) 0.013(5) 0.024(5) 0.005(5) C7 0.081(8) 0.050(6) 0.079(7) 0.011(5) 0.024(6) 0.025(6) As8 0.0449(5) 0.0425(5) 0.0525(6) 0.0011(4) 0.0102(4) 0.0075(4) As9 0.0327(5) 0.0375(5) 0.0389(5) 0.0026(4) 0.0077(4) 0.0030(4) C10 0.041(5) 0.049(5) 0.048(5) 0.007(4) 0.007(4) 0.004(4) C11 0.035(5) 0.059(6) 0.044(5) 0.006(4) 0.012(4) -0.001(4) As12 0.0315(5) 0.0442(5) 0.0370(5) 0.0032(4) 0.0078(4) -0.0004(4) C13 0.043(5) 0.043(5) 0.049(5) 0.007(4) 0.010(4) 0.004(4) C14 0.059(6) 0.056(6) 0.054(6) 0.004(5) 0.011(5) -0.003(5) C15 0.088(8) 0.067(7) 0.054(6) 0.002(6) -0.006(6) 0.017(6) C16 0.079(8) 0.103(9) 0.038(6) 0.001(6) 0.012(6) 0.034(7) C17 0.103(10) 0.095(9) 0.055(7) 0.007(7) 0.030(7) 0.005(8) C18 0.072(7) 0.063(7) 0.067(7) 0.002(5) 0.019(6) -0.007(6) C19 0.037(5) 0.050(6) 0.055(6) -0.008(5) 0.001(4) -0.002(4) C20 0.101(9) 0.064(7) 0.067(7) -0.012(6) 0.008(7) 0.026(7) C21 0.148(13) 0.111(11) 0.056(8) -0.023(7) 0.008(8) 0.016(10) C22 0.101(10) 0.080(9) 0.103(11) -0.046(8) 0.035(9) 0.000(8) C23 0.075(9) 0.090(9) 0.099(10) -0.018(8) 0.010(8) 0.020(7) C24 0.086(8) 0.069(7) 0.079(8) -0.014(6) 0.015(6) 0.026(7) C25 0.051(6) 0.047(6) 0.058(6) -0.008(5) 0.005(5) 0.008(5) C26 0.048(7) 0.081(8) 0.084(8) -0.001(6) -0.009(6) 0.004(6) C27 0.062(8) 0.104(11) 0.135(12) -0.008(9) -0.024(8) -0.006(8) C28 0.075(10) 0.099(11) 0.117(12) -0.045(9) -0.032(9) 0.017(8) C29 0.097(11) 0.095(10) 0.075(8) -0.004(8) -0.035(8) 0.031(8) C30 0.086(9) 0.069(8) 0.080(8) 0.007(6) -0.022(7) 0.018(7) C31 0.060(7) 0.064(7) 0.057(6) 0.017(5) 0.013(5) -0.006(5) C32 0.092(10) 0.076(9) 0.126(12) -0.024(8) -0.034(9) 0.000(7) C33 0.123(14) 0.092(11) 0.136(15) -0.001(10) -0.056(12) -0.008(10) C34 0.089(13) 0.18(2) 0.116(15) 0.055(14) -0.009(12) -0.050(13) C35 0.069(11) 0.28(3) 0.085(11) 0.053(14) 0.025(9) 0.027(13) C36 0.062(8) 0.154(13) 0.071(8) -0.001(8) 0.016(7) 0.019(8) C37 0.039(5) 0.048(5) 0.034(4) -0.004(4) 0.006(4) 0.002(4) C38 0.046(6) 0.060(6) 0.060(6) -0.001(5) -0.003(5) 0.000(5) C39 0.050(6) 0.090(9) 0.067(7) -0.002(6) -0.006(5) -0.012(6) C40 0.070(8) 0.085(9) 0.075(8) -0.007(7) 0.003(6) -0.028(7) C41 0.113(10) 0.040(6) 0.083(8) 0.009(6) 0.001(7) -0.023(7) C42 0.071(7) 0.041(6) 0.063(6) 0.001(5) -0.008(5) -0.012(5) C43 0.034(5) 0.043(5) 0.043(5) 0.001(4) -0.001(4) 0.005(4) C44 0.069(7) 0.050(6) 0.054(6) -0.001(5) 0.012(5) -0.014(5) C45 0.126(11) 0.055(7) 0.044(6) -0.004(5) 0.002(7) -0.004(7) C46 0.092(9) 0.061(7) 0.055(7) -0.010(5) 0.004(6) 0.030(6) C47 0.046(6) 0.102(9) 0.047(6) -0.007(6) 0.011(5) 0.011(6) C48 0.042(6) 0.062(6) 0.061(6) -0.012(5) 0.016(5) -0.009(5) C49 0.033(5) 0.052(5) 0.037(5) -0.006(4) 0.003(4) 0.000(4) C50 0.039(5) 0.061(6) 0.058(6) 0.016(5) 0.000(4) -0.001(5) C51 0.057(7) 0.053(6) 0.089(8) 0.016(6) 0.000(6) -0.006(5) C52 0.060(7) 0.078(8) 0.077(8) -0.003(6) 0.006(6) -0.033(6) C53 0.055(7) 0.095(9) 0.076(8) 0.024(7) -0.018(6) -0.031(6) C54 0.061(7) 0.077(7) 0.061(6) 0.023(6) 0.002(5) -0.016(6) C55 0.036(5) 0.058(6) 0.046(5) -0.004(4) 0.003(4) -0.004(4) C56 0.096(9) 0.083(8) 0.053(6) -0.014(6) 0.021(6) -0.009(7) C57 0.110(11) 0.108(11) 0.065(8) -0.032(8) 0.031(7) -0.022(9) C58 0.072(8) 0.124(12) 0.086(10) -0.063(9) 0.012(7) 0.008(8) C59 0.119(12) 0.073(9) 0.129(13) -0.044(9) 0.019(10) 0.008(8) C60 0.099(9) 0.052(7) 0.080(8) -0.008(6) 0.020(7) 0.000(6) C61 0.090(15) 0.25(3) 0.18(2) 0.13(2) 0.045(16) 0.070(19) C62 0.123(16) 0.153(19) 0.113(14) -0.011(12) -0.004(13) 0.064(15) C63 0.092(13) 0.090(12) 0.139(16) 0.012(11) -0.055(11) -0.014(10) C64 0.106(13) 0.126(15) 0.100(13) 0.016(11) 0.001(10) 0.020(12) C65 0.21(3) 0.090(14) 0.139(18) -0.022(12) -0.066(18) 0.004(15) C66 0.082(15) 0.14(2) 0.22(3) 0.105(19) -0.066(16) -0.048(14) C67 0.17(3) 0.122(18) 0.17(2) 0.059(17) 0.029(18) 0.080(19) C68 0.19(2) 0.103(14) 0.140(19) -0.062(14) -0.076(19) 0.087(17) C69 0.088(13) 0.062(9) 0.21(3) -0.029(14) -0.048(16) 0.028(8) C70 0.22(3) 0.075(13) 0.16(2) 0.014(13) -0.005(17) 0.058(15) C71 0.21(3) 0.104(17) 0.16(2) -0.057(15) -0.11(2) 0.07(2) C72 0.091(15) 0.108(15) 0.31(5) 0.03(3) -0.05(2) 0.028(12) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 S3 2.315(2) . ? Pt1 S4 2.333(2) . ? Pt1 As5 2.3534(9) . ? Pt1 As8 2.3667(9) . ? Pt2 S3 2.319(2) . ? Pt2 S4 2.332(2) . ? Pt2 As9 2.3515(9) . ? Pt2 As12 2.3707(9) . ? As5 C31 1.946(10) . ? As5 C13 1.947(8) . ? As5 C6 1.950(9) . ? C6 C7 1.511(12) . ? C7 As8 1.968(9) . ? As8 C19 1.927(9) . ? As8 C25 1.942(9) . ? As9 C37 1.925(8) . ? As9 C43 1.938(8) . ? As9 C10 1.960(8) . ? C10 C11 1.527(10) . ? C11 As12 1.938(8) . ? As12 C49 1.934(8) . ? As12 C55 1.942(9) . ? C13 C14 1.361(11) . ? C13 C18 1.383(12) . ? C14 C15 1.375(12) . ? C15 C16 1.378(14) . ? C16 C17 1.356(15) . ? C17 C18 1.371(13) . ? C19 C20 1.369(13) . ? C19 C24 1.381(12) . ? C20 C21 1.394(14) . ? C21 C22 1.369(16) . ? C22 C23 1.309(15) . ? C23 C24 1.373(14) . ? C25 C26 1.354(13) . ? C25 C30 1.372(12) . ? C26 C27 1.379(14) . ? C27 C28 1.333(17) . ? C28 C29 1.319(17) . ? C29 C30 1.406(15) . ? C31 C36 1.340(14) . ? C31 C32 1.370(14) . ? C32 C33 1.384(17) . ? C33 C34 1.35(2) . ? C34 C35 1.32(2) . ? C35 C36 1.385(18) . ? C37 C38 1.366(11) . ? C37 C42 1.387(11) . ? C38 C39 1.383(12) . ? C39 C40 1.328(14) . ? C40 C41 1.353(14) . ? C41 C42 1.412(13) . ? C43 C44 1.361(11) . ? C43 C48 1.386(11) . ? C44 C45 1.392(13) . ? C45 C46 1.376(14) . ? C46 C47 1.358(13) . ? C47 C48 1.372(12) . ? C49 C50 1.370(11) . ? C49 C54 1.387(11) . ? C50 C51 1.376(12) . ? C51 C52 1.362(13) . ? C52 C53 1.351(13) . ? C53 C54 1.373(12) . ? C55 C60 1.357(12) . ? C55 C56 1.387(12) . ? C56 C57 1.374(14) . ? C57 C58 1.338(16) . ? C58 C59 1.364(17) . ? C59 C60 1.394(14) . ? C61 C66 1.36(3) . ? C61 C62 1.40(3) . ? C62 C63 1.30(2) . ? C63 C64 1.301(19) . ? C64 C65 1.32(2) . ? C65 C66 1.32(3) . ? C67 C72 1.32(3) . ? C67 C68 1.35(3) . ? C68 C69 1.35(3) . ? C69 C70 1.33(2) . ? C70 C71 1.30(3) . ? C71 C72 1.33(3) . ? 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 S3 Pt1 S4 83.70(8) . . ? S3 Pt1 As5 92.38(6) . . ? S4 Pt1 As5 174.71(6) . . ? S3 Pt1 As8 169.80(6) . . ? S4 Pt1 As8 99.10(6) . . ? As5 Pt1 As8 85.37(3) . . ? S3 Pt2 S4 83.65(8) . . ? S3 Pt2 As9 90.61(6) . . ? S4 Pt2 As9 174.05(6) . . ? S3 Pt2 As12 176.19(6) . . ? S4 Pt2 As12 99.58(6) . . ? As9 Pt2 As12 86.22(3) . . ? Pt1 S3 Pt2 89.17(7) . . ? Pt2 S4 Pt1 88.39(7) . . ? C31 As5 C13 105.7(4) . . ? C31 As5 C6 101.5(4) . . ? C13 As5 C6 102.5(4) . . ? C31 As5 Pt1 124.5(3) . . ? C13 As5 Pt1 111.9(3) . . ? C6 As5 Pt1 108.3(3) . . ? C7 C6 As5 108.6(6) . . ? C6 C7 As8 109.8(6) . . ? C19 As8 C25 102.9(4) . . ? C19 As8 C7 102.9(4) . . ? C25 As8 C7 102.5(4) . . ? C19 As8 Pt1 121.2(3) . . ? C25 As8 Pt1 117.7(3) . . ? C7 As8 Pt1 107.2(3) . . ? C37 As9 C43 100.2(3) . . ? C37 As9 C10 104.8(3) . . ? C43 As9 C10 104.2(3) . . ? C37 As9 Pt2 118.8(2) . . ? C43 As9 Pt2 118.9(2) . . ? C10 As9 Pt2 108.3(2) . . ? C11 C10 As9 109.7(5) . . ? C10 C11 As12 111.7(5) . . ? C49 As12 C11 105.0(4) . . ? C49 As12 C55 102.2(3) . . ? C11 As12 C55 99.4(4) . . ? C49 As12 Pt2 118.7(2) . . ? C11 As12 Pt2 107.2(2) . . ? C55 As12 Pt2 121.6(3) . . ? C14 C13 C18 119.3(9) . . ? C14 C13 As5 118.8(6) . . ? C18 C13 As5 121.7(7) . . ? C13 C14 C15 121.1(9) . . ? C14 C15 C16 119.2(11) . . ? C17 C16 C15 119.7(10) . . ? C16 C17 C18 121.2(11) . . ? C17 C18 C13 119.3(10) . . ? C20 C19 C24 119.0(9) . . ? C20 C19 As8 119.4(7) . . ? C24 C19 As8 121.6(8) . . ? C19 C20 C21 119.4(10) . . ? C22 C21 C20 119.5(12) . . ? C23 C22 C21 121.0(12) . . ? C22 C23 C24 121.0(12) . . ? C23 C24 C19 120.1(11) . . ? C26 C25 C30 118.0(10) . . ? C26 C25 As8 118.0(8) . . ? C30 C25 As8 123.9(8) . . ? C25 C26 C27 121.8(11) . . ? C28 C27 C26 119.2(14) . . ? C29 C28 C27 121.1(13) . . ? C28 C29 C30 120.7(12) . . ? C25 C30 C29 119.0(12) . . ? C36 C31 C32 118.8(11) . . ? C36 C31 As5 121.4(9) . . ? C32 C31 As5 119.8(9) . . ? C31 C32 C33 121.8(14) . . ? C34 C33 C32 116.8(16) . . ? C35 C34 C33 122.2(18) . . ? C34 C35 C36 120.5(17) . . ? C31 C36 C35 119.6(14) . . ? C38 C37 C42 117.7(8) . . ? C38 C37 As9 122.1(7) . . ? C42 C37 As9 120.2(7) . . ? C37 C38 C39 122.1(10) . . ? C40 C39 C38 120.5(11) . . ? C39 C40 C41 119.8(11) . . ? C40 C41 C42 121.2(10) . . ? C37 C42 C41 118.8(9) . . ? C44 C43 C48 117.9(8) . . ? C44 C43 As9 121.7(7) . . ? C48 C43 As9 120.4(7) . . ? C43 C44 C45 122.0(9) . . ? C46 C45 C44 118.7(10) . . ? C47 C46 C45 119.9(10) . . ? C46 C47 C48 120.9(10) . . ? C47 C48 C43 120.5(9) . . ? C50 C49 C54 118.3(8) . . ? C50 C49 As12 123.4(6) . . ? C54 C49 As12 118.3(7) . . ? C49 C50 C51 119.8(9) . . ? C52 C51 C50 121.7(9) . . ? C53 C52 C51 118.7(10) . . ? C52 C53 C54 121.0(10) . . ? C53 C54 C49 120.5(9) . . ? C60 C55 C56 119.7(9) . . ? C60 C55 As12 120.4(7) . . ? C56 C55 As12 119.8(7) . . ? C57 C56 C55 119.0(11) . . ? C58 C57 C56 121.2(12) . . ? C57 C58 C59 120.6(12) . . ? C58 C59 C60 119.2(12) . . ? C55 C60 C59 120.1(11) . . ? C66 C61 C62 114(2) . . ? C63 C62 C61 121(2) . . ? C64 C63 C62 122.0(18) . . ? C63 C64 C65 120.2(19) . . ? C64 C65 C66 119(2) . . ? C65 C66 C61 124(2) . . ? C72 C67 C68 119(3) . . ? C67 C68 C69 120(2) . . ? C70 C69 C68 119(2) . . ? C71 C70 C69 123(3) . . ? C70 C71 C72 118(3) . . ? C67 C72 C71 122(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S4 Pt1 S3 Pt2 28.88(8) . . . . ? As5 Pt1 S3 Pt2 -147.55(6) . . . . ? As8 Pt1 S3 Pt2 135.5(3) . . . . ? S4 Pt2 S3 Pt1 -28.91(8) . . . . ? As9 Pt2 S3 Pt1 152.67(6) . . . . ? As12 Pt2 S3 Pt1 118.9(9) . . . . ? S3 Pt2 S4 Pt1 28.66(8) . . . . ? As9 Pt2 S4 Pt1 44.0(7) . . . . ? As12 Pt2 S4 Pt1 -149.28(6) . . . . ? S3 Pt1 S4 Pt2 -28.71(8) . . . . ? As5 Pt1 S4 Pt2 13.6(8) . . . . ? As8 Pt1 S4 Pt2 161.18(6) . . . . ? S3 Pt1 As5 C31 58.3(4) . . . . ? S4 Pt1 As5 C31 16.2(9) . . . . ? As8 Pt1 As5 C31 -131.7(4) . . . . ? S3 Pt1 As5 C13 -70.8(3) . . . . ? S4 Pt1 As5 C13 -112.8(8) . . . . ? As8 Pt1 As5 C13 99.3(3) . . . . ? S3 Pt1 As5 C6 177.1(3) . . . . ? S4 Pt1 As5 C6 135.0(8) . . . . ? As8 Pt1 As5 C6 -12.9(3) . . . . ? C31 As5 C6 C7 173.2(6) . . . . ? C13 As5 C6 C7 -77.7(7) . . . . ? Pt1 As5 C6 C7 40.7(7) . . . . ? As5 C6 C7 As8 -49.6(8) . . . . ? C6 C7 As8 C19 -90.4(7) . . . . ? C6 C7 As8 C25 163.0(7) . . . . ? C6 C7 As8 Pt1 38.5(7) . . . . ? S3 Pt1 As8 C19 -174.7(4) . . . . ? S4 Pt1 As8 C19 -69.5(3) . . . . ? As5 Pt1 As8 C19 107.7(3) . . . . ? S3 Pt1 As8 C25 -46.9(5) . . . . ? S4 Pt1 As8 C25 58.3(3) . . . . ? As5 Pt1 As8 C25 -124.5(3) . . . . ? S3 Pt1 As8 C7 67.8(5) . . . . ? S4 Pt1 As8 C7 173.1(3) . . . . ? As5 Pt1 As8 C7 -9.8(3) . . . . ? S3 Pt2 As9 C37 -68.0(3) . . . . ? S4 Pt2 As9 C37 -83.3(7) . . . . ? As12 Pt2 As9 C37 109.8(3) . . . . ? S3 Pt2 As9 C43 54.2(3) . . . . ? S4 Pt2 As9 C43 38.9(7) . . . . ? As12 Pt2 As9 C43 -128.0(3) . . . . ? S3 Pt2 As9 C10 172.7(3) . . . . ? S4 Pt2 As9 C10 157.4(7) . . . . ? As12 Pt2 As9 C10 -9.4(3) . . . . ? C37 As9 C10 C11 -93.0(6) . . . . ? C43 As9 C10 C11 162.2(6) . . . . ? Pt2 As9 C10 C11 34.7(6) . . . . ? As9 C10 C11 As12 -45.5(7) . . . . ? C10 C11 As12 C49 -90.1(6) . . . . ? C10 C11 As12 C55 164.4(6) . . . . ? C10 C11 As12 Pt2 36.9(6) . . . . ? S3 Pt2 As12 C49 141.1(9) . . . . ? S4 Pt2 As12 C49 -71.3(3) . . . . ? As9 Pt2 As12 C49 107.3(3) . . . . ? S3 Pt2 As12 C11 22.6(9) . . . . ? S4 Pt2 As12 C11 170.1(3) . . . . ? As9 Pt2 As12 C11 -11.2(3) . . . . ? S3 Pt2 As12 C55 -90.5(9) . . . . ? S4 Pt2 As12 C55 57.0(3) . . . . ? As9 Pt2 As12 C55 -124.3(3) . . . . ? C31 As5 C13 C14 -129.0(7) . . . . ? C6 As5 C13 C14 125.1(7) . . . . ? Pt1 As5 C13 C14 9.3(8) . . . . ? C31 As5 C13 C18 55.6(8) . . . . ? C6 As5 C13 C18 -50.3(8) . . . . ? Pt1 As5 C13 C18 -166.1(7) . . . . ? C18 C13 C14 C15 1.8(14) . . . . ? As5 C13 C14 C15 -173.8(7) . . . . ? C13 C14 C15 C16 -0.8(15) . . . . ? C14 C15 C16 C17 -0.5(16) . . . . ? C15 C16 C17 C18 0.7(17) . . . . ? C16 C17 C18 C13 0.3(17) . . . . ? C14 C13 C18 C17 -1.5(15) . . . . ? As5 C13 C18 C17 173.9(8) . . . . ? C25 As8 C19 C20 -122.0(8) . . . . ? C7 As8 C19 C20 131.7(8) . . . . ? Pt1 As8 C19 C20 12.1(9) . . . . ? C25 As8 C19 C24 55.8(9) . . . . ? C7 As8 C19 C24 -50.5(9) . . . . ? Pt1 As8 C19 C24 -170.1(7) . . . . ? C24 C19 C20 C21 1.7(17) . . . . ? As8 C19 C20 C21 179.6(9) . . . . ? C19 C20 C21 C22 -2(2) . . . . ? C20 C21 C22 C23 0(2) . . . . ? C21 C22 C23 C24 2(2) . . . . ? C22 C23 C24 C19 -2.6(19) . . . . ? C20 C19 C24 C23 0.7(16) . . . . ? As8 C19 C24 C23 -177.1(9) . . . . ? C19 As8 C25 C26 82.7(8) . . . . ? C7 As8 C25 C26 -170.7(8) . . . . ? Pt1 As8 C25 C26 -53.4(8) . . . . ? C19 As8 C25 C30 -99.8(9) . . . . ? C7 As8 C25 C30 6.8(9) . . . . ? Pt1 As8 C25 C30 124.1(8) . . . . ? C30 C25 C26 C27 2.6(16) . . . . ? As8 C25 C26 C27 -179.8(9) . . . . ? C25 C26 C27 C28 -3.0(19) . . . . ? C26 C27 C28 C29 2(2) . . . . ? C27 C28 C29 C30 -1(2) . . . . ? C26 C25 C30 C29 -1.1(16) . . . . ? As8 C25 C30 C29 -178.6(8) . . . . ? C28 C29 C30 C25 0.2(19) . . . . ? C13 As5 C31 C36 30.9(10) . . . . ? C6 As5 C31 C36 137.5(9) . . . . ? Pt1 As5 C31 C36 -100.6(9) . . . . ? C13 As5 C31 C32 -149.4(9) . . . . ? C6 As5 C31 C32 -42.8(9) . . . . ? Pt1 As5 C31 C32 79.1(9) . . . . ? C36 C31 C32 C33 -0.3(19) . . . . ? As5 C31 C32 C33 179.9(11) . . . . ? C31 C32 C33 C34 -2(2) . . . . ? C32 C33 C34 C35 5(3) . . . . ? C33 C34 C35 C36 -5(3) . . . . ? C32 C31 C36 C35 0.6(19) . . . . ? As5 C31 C36 C35 -179.7(11) . . . . ? C34 C35 C36 C31 2(2) . . . . ? C43 As9 C37 C38 60.9(7) . . . . ? C10 As9 C37 C38 -46.9(8) . . . . ? Pt2 As9 C37 C38 -167.9(6) . . . . ? C43 As9 C37 C42 -117.5(7) . . . . ? C10 As9 C37 C42 134.7(7) . . . . ? Pt2 As9 C37 C42 13.6(8) . . . . ? C42 C37 C38 C39 0.8(13) . . . . ? As9 C37 C38 C39 -177.7(7) . . . . ? C37 C38 C39 C40 0.3(16) . . . . ? C38 C39 C40 C41 -1.0(17) . . . . ? C39 C40 C41 C42 0.5(18) . . . . ? C38 C37 C42 C41 -1.2(13) . . . . ? As9 C37 C42 C41 177.3(7) . . . . ? C40 C41 C42 C37 0.6(16) . . . . ? C37 As9 C43 C44 -153.5(7) . . . . ? C10 As9 C43 C44 -45.3(8) . . . . ? Pt2 As9 C43 C44 75.4(7) . . . . ? C37 As9 C43 C48 27.9(8) . . . . ? C10 As9 C43 C48 136.2(7) . . . . ? Pt2 As9 C43 C48 -103.2(7) . . . . ? C48 C43 C44 C45 -1.9(14) . . . . ? As9 C43 C44 C45 179.5(7) . . . . ? C43 C44 C45 C46 1.5(15) . . . . ? C44 C45 C46 C47 0.0(16) . . . . ? C45 C46 C47 C48 -1.2(16) . . . . ? C46 C47 C48 C43 0.9(15) . . . . ? C44 C43 C48 C47 0.6(13) . . . . ? As9 C43 C48 C47 179.3(7) . . . . ? C11 As12 C49 C50 -25.2(8) . . . . ? C55 As12 C49 C50 78.2(8) . . . . ? Pt2 As12 C49 C50 -144.9(6) . . . . ? C11 As12 C49 C54 156.7(7) . . . . ? C55 As12 C49 C54 -99.9(7) . . . . ? Pt2 As12 C49 C54 37.0(8) . . . . ? C54 C49 C50 C51 -1.7(14) . . . . ? As12 C49 C50 C51 -179.7(7) . . . . ? C49 C50 C51 C52 1.3(16) . . . . ? C50 C51 C52 C53 0.0(17) . . . . ? C51 C52 C53 C54 -1.0(18) . . . . ? C52 C53 C54 C49 0.6(18) . . . . ? C50 C49 C54 C53 0.7(15) . . . . ? As12 C49 C54 C53 178.9(8) . . . . ? C49 As12 C55 C60 129.4(8) . . . . ? C11 As12 C55 C60 -122.9(8) . . . . ? Pt2 As12 C55 C60 -5.8(9) . . . . ? C49 As12 C55 C56 -53.5(8) . . . . ? C11 As12 C55 C56 54.2(8) . . . . ? Pt2 As12 C55 C56 171.2(7) . . . . ? C60 C55 C56 C57 -0.5(16) . . . . ? As12 C55 C56 C57 -177.6(9) . . . . ? C55 C56 C57 C58 -0.2(19) . . . . ? C56 C57 C58 C59 0(2) . . . . ? C57 C58 C59 C60 1(2) . . . . ? C56 C55 C60 C59 1.7(16) . . . . ? As12 C55 C60 C59 178.8(9) . . . . ? C58 C59 C60 C55 -2.2(19) . . . . ? C66 C61 C62 C63 1(3) . . . . ? C61 C62 C63 C64 2(3) . . . . ? C62 C63 C64 C65 -3(3) . . . . ? C63 C64 C65 C66 2(3) . . . . ? C64 C65 C66 C61 0(3) . . . . ? C62 C61 C66 C65 -2(3) . . . . ? C72 C67 C68 C69 0(3) . . . . ? C67 C68 C69 C70 1(3) . . . . ? C68 C69 C70 C71 -2(3) . . . . ? C69 C70 C71 C72 3(3) . . . . ? C68 C67 C72 C71 1(4) . . . . ? C70 C71 C72 C67 -3(4) . . . . ? # CIF produced by WinGX routine CIF_UPDATE # Created on 2004-04-07 at 10:11:44 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.2 # Request file : E:\xprogs\wingx\files\archive.dat # CIF files read : ub03fb3n struct data_ub03fb3n _database_code_depnum_ccdc_archive 'CCDC 262978' _audit_creation_date 2004-04-07T10:11:44-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; dichloro-(bis(1,2-diphenylarsino)ethane)-platinum(ii) acetone solvate ; _chemical_formula_moiety 'C26 H24 As2 Cl2 Pt1, C3 H6 O' _chemical_formula_sum 'C29 H30 As2 Cl2 O1 Pt1' _chemical_formula_weight 810.36 _chemical_compound_source 'synthesis as described' _chemical_absolute_configuration ad #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' _cell_length_a 9.224(2) _cell_length_b 13.906(3) _cell_length_c 21.742(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2788.8(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.13 _exptl_crystal_density_method 'not measured' _exptl_crystal_density_diffrn 1.930 _exptl_crystal_F_000 1560 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 7.599 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.467132 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'BRUKER SADABS' #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromador graphite _diffrn_measurement_device_type 'Smart-CCD-1000 BRUKER' _diffrn_measurement_method 'omega scans' _diffrn_reflns_av_R_equivalents 0.0424 _diffrn_reflns_av_unetI/netI 0.0366 _diffrn_reflns_number 6747 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 28.29 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.988 _reflns_number_total 6747 _reflns_number_gt 6058 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'BRUKER Smart' _computing_cell_refinement 'BRUKER Smart' _computing_data_reduction 'BRUKER Saint' _computing_structure_solution 'DIRDIF 96 (Beurskens et all, 1996)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+5.6625P] 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_number_reflns 6747 _refine_ls_number_parameters 334 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0382 _refine_ls_R_factor_gt 0.0277 _refine_ls_wR_factor_ref 0.0619 _refine_ls_wR_factor_gt 0.0573 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.095 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.017(7) _refine_diff_density_max 1.017 _refine_diff_density_min -0.887 _refine_diff_density_rms 0.135 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 '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 0.006 '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' 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 0.94837(2) 0.860665(15) 0.824455(9) 0.01747(5) Uani 1 1 d . . . As2 As 1.18451(5) 0.85548(4) 0.78610(2) 0.01865(11) Uani 1 1 d . . . As3 As 1.04621(6) 0.80499(4) 0.91688(2) 0.01829(11) Uani 1 1 d . . . Cl4 Cl 0.86007(15) 0.92061(11) 0.73131(6) 0.0259(3) Uani 1 1 d . . . Cl5 Cl 0.71132(13) 0.85106(12) 0.86286(6) 0.0257(3) Uani 1 1 d . . . C6 C 1.2801(6) 0.9776(4) 0.7780(3) 0.0219(11) Uani 1 1 d . . . C7 C 1.1948(6) 1.0597(4) 0.7724(3) 0.0259(12) Uani 1 1 d . . . H7 H 1.0943 1.0545 0.772 0.031 Uiso 1 1 calc R . . C8 C 1.2603(7) 1.1496(5) 0.7675(3) 0.0351(14) Uani 1 1 d . . . H8 H 1.2038 1.2047 0.7641 0.042 Uiso 1 1 calc R . . C9 C 1.4105(7) 1.1564(5) 0.7677(3) 0.0395(17) Uani 1 1 d . . . H9 H 1.4547 1.2163 0.7644 0.047 Uiso 1 1 calc R . . C10 C 1.4940(7) 1.0748(5) 0.7726(3) 0.0416(17) Uani 1 1 d . . . H10 H 1.5945 1.0801 0.7724 0.05 Uiso 1 1 calc R . . C11 C 1.4304(7) 0.9848(4) 0.7779(3) 0.0309(13) Uani 1 1 d . . . H11 H 1.4876 0.9299 0.7812 0.037 Uiso 1 1 calc R . . C12 C 1.2140(6) 0.7880(4) 0.7097(3) 0.0230(11) Uani 1 1 d . . . C13 C 1.2998(7) 0.8247(4) 0.6630(3) 0.0287(13) Uani 1 1 d . . . H13 H 1.3412 0.8854 0.6669 0.034 Uiso 1 1 calc R . . C14 C 1.3237(8) 0.7709(5) 0.6106(3) 0.0388(16) Uani 1 1 d . . . H14 H 1.3805 0.796 0.5791 0.047 Uiso 1 1 calc R . . C15 C 1.2641(8) 0.6802(5) 0.6045(3) 0.0393(16) Uani 1 1 d . . . H15 H 1.282 0.6437 0.5694 0.047 Uiso 1 1 calc R . . C16 C 1.1781(7) 0.6443(5) 0.6508(3) 0.0363(14) Uani 1 1 d . . . H16 H 1.136 0.584 0.6466 0.044 Uiso 1 1 calc R . . C17 C 1.1540(6) 0.6971(4) 0.7035(3) 0.0286(12) Uani 1 1 d . . . H17 H 1.0973 0.6717 0.7349 0.034 Uiso 1 1 calc R . . C18 C 1.3011(6) 0.7807(4) 0.8444(3) 0.0249(12) Uani 1 1 d . . . C19 C 1.2595(6) 0.8069(4) 0.9090(3) 0.0226(12) Uani 1 1 d . . . C20 C 1.0058(5) 0.8717(4) 0.9930(2) 0.0196(11) Uani 1 1 d . . . C21 C 0.8813(6) 0.9269(4) 0.9989(3) 0.0253(12) Uani 1 1 d . . . H21 H 0.8196 0.9349 0.9655 0.03 Uiso 1 1 calc R . . C22 C 0.8492(7) 0.9699(5) 1.0546(3) 0.0336(14) Uani 1 1 d . . . H22 H 0.7655 1.0067 1.0586 0.04 Uiso 1 1 calc R . . C23 C 0.9407(7) 0.9587(4) 1.1042(3) 0.0305(13) Uani 1 1 d . . . H23 H 0.9185 0.9879 1.1415 0.037 Uiso 1 1 calc R . . C24 C 1.0655(7) 0.9042(4) 1.0987(3) 0.0286(12) Uani 1 1 d . . . H24 H 1.1272 0.8968 1.1321 0.034 Uiso 1 1 calc R . . C25 C 1.0980(6) 0.8605(5) 1.0432(2) 0.0261(11) Uani 1 1 d . . . H25 H 1.1817 0.8237 1.0394 0.031 Uiso 1 1 calc R . . C26 C 1.0033(5) 0.6714(4) 0.9317(3) 0.0205(11) Uani 1 1 d . . . C27 C 1.0189(5) 0.6297(4) 0.9896(2) 0.0218(11) Uani 1 1 d . . . H27 H 1.0493 0.6667 1.0228 0.026 Uiso 1 1 calc R . . C28 C 0.9888(6) 0.5328(5) 0.9975(3) 0.0303(14) Uani 1 1 d . . . H28 H 0.9987 0.5047 1.0361 0.036 Uiso 1 1 calc R . . C29 C 0.9440(7) 0.4778(4) 0.9476(3) 0.0319(13) Uani 1 1 d . . . H29 H 0.9232 0.413 0.9531 0.038 Uiso 1 1 calc R . . C30 C 0.9303(7) 0.5185(4) 0.8903(3) 0.0323(14) Uani 1 1 d . . . H30 H 0.9019 0.4808 0.8571 0.039 Uiso 1 1 calc R . . C31 C 0.9588(7) 0.6159(4) 0.8819(3) 0.0262(12) Uani 1 1 d . . . H31 H 0.9481 0.6437 0.8432 0.031 Uiso 1 1 calc R . . C32 C 0.3427(9) 0.8966(6) 0.4465(4) 0.058(2) Uani 1 1 d . . . H32A H 0.2998 0.9387 0.4763 0.086 Uiso 1 1 calc R . . H32B H 0.3479 0.9288 0.4075 0.086 Uiso 1 1 calc R . . H32C H 0.4386 0.8792 0.4596 0.086 Uiso 1 1 calc R . . C33 C 0.2519(8) 0.8077(5) 0.4403(3) 0.0382(16) Uani 1 1 d . . . C34 C 0.3244(11) 0.7224(6) 0.4133(5) 0.076(3) Uani 1 1 d . . . H34A H 0.374 0.6876 0.4451 0.114 Uiso 1 1 calc R . . H34B H 0.393 0.7428 0.3828 0.114 Uiso 1 1 calc R . . H34C H 0.2531 0.6815 0.3945 0.114 Uiso 1 1 calc R . . O35 O 0.1276(6) 0.8045(5) 0.4572(3) 0.0628(17) Uani 1 1 d . . . H18A H 1.276(7) 0.717(5) 0.835(3) 0.036(18) Uiso 1 1 d . . . H18B H 1.401(7) 0.794(4) 0.839(3) 0.028(17) Uiso 1 1 d . . . H19A H 1.302(7) 0.764(5) 0.941(3) 0.034(18) Uiso 1 1 d . . . H19B H 1.284(6) 0.866(4) 0.918(2) 0.017(14) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01276(8) 0.01948(8) 0.02018(9) 0.00237(9) -0.00048(8) -0.00012(8) As2 0.0137(2) 0.0207(3) 0.0215(3) 0.0033(3) 0.00029(19) 0.0010(2) As3 0.0140(2) 0.0206(2) 0.0203(2) 0.0022(2) -0.0009(2) -0.0008(2) Cl4 0.0232(7) 0.0318(7) 0.0226(7) 0.0060(6) -0.0037(5) 0.0017(6) Cl5 0.0135(5) 0.0394(8) 0.0243(6) 0.0032(6) 0.0001(5) -0.0012(6) C6 0.016(3) 0.024(3) 0.025(3) 0.005(2) -0.001(2) -0.004(2) C7 0.020(3) 0.024(3) 0.033(3) 0.000(2) 0.000(2) 0.000(2) C8 0.039(4) 0.026(3) 0.040(3) 0.006(3) 0.001(3) -0.006(3) C9 0.047(4) 0.032(4) 0.040(4) 0.007(3) -0.007(3) -0.023(3) C10 0.030(3) 0.056(4) 0.039(4) 0.010(3) -0.010(3) -0.020(3) C11 0.021(3) 0.035(3) 0.037(3) 0.007(3) 0.002(3) -0.004(3) C12 0.018(3) 0.025(3) 0.025(3) -0.003(2) -0.003(2) 0.006(2) C13 0.029(3) 0.029(3) 0.028(3) 0.007(2) 0.003(2) 0.005(2) C14 0.042(4) 0.044(4) 0.030(3) 0.003(3) 0.007(3) 0.005(3) C15 0.040(4) 0.045(4) 0.032(3) -0.012(3) -0.003(3) 0.019(3) C16 0.034(3) 0.035(3) 0.040(3) -0.008(3) -0.008(3) 0.007(3) C17 0.021(3) 0.031(3) 0.033(3) -0.002(3) 0.001(3) 0.001(2) C18 0.019(3) 0.029(3) 0.027(3) 0.006(2) 0.000(2) 0.002(2) C19 0.016(3) 0.021(3) 0.031(3) 0.003(2) -0.005(2) -0.004(2) C20 0.019(2) 0.018(3) 0.021(2) -0.001(2) 0.0001(19) -0.004(2) C21 0.018(3) 0.028(3) 0.029(3) -0.002(2) -0.004(2) 0.003(2) C22 0.027(3) 0.030(3) 0.043(4) -0.014(3) -0.005(3) 0.004(3) C23 0.030(3) 0.032(3) 0.030(3) -0.010(2) -0.002(3) -0.007(3) C24 0.027(3) 0.036(3) 0.022(3) 0.000(2) -0.005(3) -0.006(3) C25 0.022(3) 0.027(3) 0.029(3) 0.002(3) -0.001(2) 0.001(3) C26 0.012(2) 0.021(3) 0.029(3) -0.001(2) 0.004(2) 0.0022(18) C27 0.018(3) 0.024(3) 0.023(3) 0.001(2) 0.0022(19) 0.005(2) C28 0.027(3) 0.030(3) 0.034(3) 0.006(3) 0.008(2) 0.005(2) C29 0.024(3) 0.023(3) 0.049(4) 0.001(3) 0.013(3) -0.004(3) C30 0.032(4) 0.034(3) 0.031(3) -0.011(3) 0.006(3) -0.005(3) C31 0.027(3) 0.026(3) 0.025(3) -0.002(2) 0.005(3) -0.008(2) C32 0.057(5) 0.058(5) 0.057(5) -0.009(4) 0.020(4) -0.006(4) C33 0.043(4) 0.040(4) 0.032(4) -0.003(3) -0.005(3) 0.010(3) C34 0.090(8) 0.041(5) 0.097(8) 0.008(5) 0.037(7) 0.021(5) O35 0.037(3) 0.075(4) 0.077(4) -0.039(3) 0.003(3) -0.008(3) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 As2 2.3335(7) . ? Pt1 As3 2.3351(7) . ? Pt1 Cl4 2.3365(14) . ? Pt1 Cl5 2.3444(13) . ? As2 C6 1.921(5) . ? As2 C12 1.927(6) . ? As2 C18 1.960(6) . ? As3 C26 1.927(5) . ? As3 C20 1.933(5) . ? As3 C19 1.975(6) . ? C6 C11 1.391(8) . ? C6 C7 1.392(8) . ? C7 C8 1.392(8) . ? C7 H7 0.93 . ? C8 C9 1.388(9) . ? C8 H8 0.93 . ? C9 C10 1.376(10) . ? C9 H9 0.93 . ? C10 C11 1.388(9) . ? C10 H10 0.93 . ? C11 H11 0.93 . ? C12 C13 1.385(8) . ? C12 C17 1.387(8) . ? C13 C14 1.380(9) . ? C13 H13 0.93 . ? C14 C15 1.383(10) . ? C14 H14 0.93 . ? C15 C16 1.376(10) . ? C15 H15 0.93 . ? C16 C17 1.377(8) . ? C16 H16 0.93 . ? C17 H17 0.93 . ? C18 C19 1.502(8) . ? C18 H18A 0.94(7) . ? C18 H18B 0.95(6) . ? C19 H19A 0.99(7) . ? C19 H19B 0.88(6) . ? C20 C21 1.387(7) . ? C20 C25 1.393(7) . ? C21 C22 1.383(9) . ? C21 H21 0.93 . ? C22 C23 1.378(9) . ? C22 H22 0.93 . ? C23 C24 1.383(9) . ? C23 H23 0.93 . ? C24 C25 1.382(8) . ? C24 H24 0.93 . ? C25 H25 0.93 . ? C26 C31 1.392(7) . ? C26 C27 1.392(8) . ? C27 C28 1.387(8) . ? C27 H27 0.93 . ? C28 C29 1.389(9) . ? C28 H28 0.93 . ? C29 C30 1.374(9) . ? C29 H29 0.93 . ? C30 C31 1.392(8) . ? C30 H30 0.93 . ? C31 H31 0.93 . ? C32 C33 1.499(10) . ? C32 H32A 0.96 . ? C32 H32B 0.96 . ? C32 H32C 0.96 . ? C33 O35 1.205(9) . ? C33 C34 1.483(10) . ? C34 H34A 0.96 . ? C34 H34B 0.96 . ? C34 H34C 0.96 . ? 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 As2 Pt1 As3 86.36(2) . . ? As2 Pt1 Cl4 91.53(4) . . ? As3 Pt1 Cl4 177.37(4) . . ? As2 Pt1 Cl5 174.96(4) . . ? As3 Pt1 Cl5 92.01(4) . . ? Cl4 Pt1 Cl5 90.23(5) . . ? C6 As2 C12 106.6(2) . . ? C6 As2 C18 106.0(3) . . ? C12 As2 C18 102.8(2) . . ? C6 As2 Pt1 115.70(17) . . ? C12 As2 Pt1 117.04(17) . . ? C18 As2 Pt1 107.31(18) . . ? C26 As3 C20 106.3(2) . . ? C26 As3 C19 103.4(2) . . ? C20 As3 C19 105.0(2) . . ? C26 As3 Pt1 112.60(17) . . ? C20 As3 Pt1 120.20(16) . . ? C19 As3 Pt1 107.83(18) . . ? C11 C6 C7 120.3(5) . . ? C11 C6 As2 121.4(4) . . ? C7 C6 As2 118.3(4) . . ? C6 C7 C8 119.9(6) . . ? C6 C7 H7 120.1 . . ? C8 C7 H7 120.1 . . ? C9 C8 C7 119.6(6) . . ? C9 C8 H8 120.2 . . ? C7 C8 H8 120.2 . . ? C10 C9 C8 120.2(6) . . ? C10 C9 H9 119.9 . . ? C8 C9 H9 119.9 . . ? C9 C10 C11 120.9(6) . . ? C9 C10 H10 119.5 . . ? C11 C10 H10 119.5 . . ? C10 C11 C6 119.1(6) . . ? C10 C11 H11 120.4 . . ? C6 C11 H11 120.4 . . ? C13 C12 C17 119.5(5) . . ? C13 C12 As2 122.2(4) . . ? C17 C12 As2 118.1(4) . . ? C14 C13 C12 119.8(6) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C13 C14 C15 120.7(6) . . ? C13 C14 H14 119.7 . . ? C15 C14 H14 119.7 . . ? C16 C15 C14 119.3(6) . . ? C16 C15 H15 120.4 . . ? C14 C15 H15 120.4 . . ? C15 C16 C17 120.6(7) . . ? C15 C16 H16 119.7 . . ? C17 C16 H16 119.7 . . ? C16 C17 C12 120.1(6) . . ? C16 C17 H17 119.9 . . ? C12 C17 H17 119.9 . . ? C19 C18 As2 109.7(4) . . ? C19 C18 H18A 111(4) . . ? As2 C18 H18A 103(4) . . ? C19 C18 H18B 109(4) . . ? As2 C18 H18B 110(4) . . ? H18A C18 H18B 114(5) . . ? C18 C19 As3 109.4(4) . . ? C18 C19 H19A 114(4) . . ? As3 C19 H19A 109(4) . . ? C18 C19 H19B 112(4) . . ? As3 C19 H19B 104(4) . . ? H19A C19 H19B 108(5) . . ? C21 C20 C25 119.6(5) . . ? C21 C20 As3 120.3(4) . . ? C25 C20 As3 120.0(4) . . ? C22 C21 C20 119.9(5) . . ? C22 C21 H21 120.1 . . ? C20 C21 H21 120.1 . . ? C23 C22 C21 120.3(6) . . ? C23 C22 H22 119.8 . . ? C21 C22 H22 119.8 . . ? C22 C23 C24 120.2(5) . . ? C22 C23 H23 119.9 . . ? C24 C23 H23 119.9 . . ? C25 C24 C23 119.8(5) . . ? C25 C24 H24 120.1 . . ? C23 C24 H24 120.1 . . ? C24 C25 C20 120.1(5) . . ? C24 C25 H25 119.9 . . ? C20 C25 H25 119.9 . . ? C31 C26 C27 120.2(5) . . ? C31 C26 As3 117.7(4) . . ? C27 C26 As3 122.1(4) . . ? C28 C27 C26 119.8(5) . . ? C28 C27 H27 120.1 . . ? C26 C27 H27 120.1 . . ? C27 C28 C29 119.8(6) . . ? C27 C28 H28 120.1 . . ? C29 C28 H28 120.1 . . ? C30 C29 C28 120.6(5) . . ? C30 C29 H29 119.7 . . ? C28 C29 H29 119.7 . . ? C29 C30 C31 120.1(6) . . ? C29 C30 H30 119.9 . . ? C31 C30 H30 119.9 . . ? C30 C31 C26 119.5(5) . . ? C30 C31 H31 120.2 . . ? C26 C31 H31 120.2 . . ? C33 C32 H32A 109.5 . . ? C33 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C33 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O35 C33 C34 121.3(8) . . ? O35 C33 C32 122.3(7) . . ? C34 C33 C32 116.3(7) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag As3 Pt1 As2 C6 -104.31(18) . . . . ? Cl4 Pt1 As2 C6 74.12(18) . . . . ? As3 Pt1 As2 C12 128.64(19) . . . . ? Cl4 Pt1 As2 C12 -52.93(19) . . . . ? As3 Pt1 As2 C18 13.8(2) . . . . ? Cl4 Pt1 As2 C18 -167.8(2) . . . . ? As2 Pt1 As3 C26 -105.50(16) . . . . ? Cl5 Pt1 As3 C26 69.73(17) . . . . ? As2 Pt1 As3 C20 128.13(18) . . . . ? Cl5 Pt1 As3 C20 -56.64(18) . . . . ? As2 Pt1 As3 C19 7.95(18) . . . . ? Cl5 Pt1 As3 C19 -176.82(19) . . . . ? C12 As2 C6 C11 -71.7(5) . . . . ? C18 As2 C6 C11 37.4(6) . . . . ? Pt1 As2 C6 C11 156.2(4) . . . . ? C12 As2 C6 C7 108.5(5) . . . . ? C18 As2 C6 C7 -142.4(5) . . . . ? Pt1 As2 C6 C7 -23.6(5) . . . . ? C11 C6 C7 C8 -0.8(9) . . . . ? As2 C6 C7 C8 178.9(5) . . . . ? C6 C7 C8 C9 0.5(9) . . . . ? C7 C8 C9 C10 0.1(10) . . . . ? C8 C9 C10 C11 -0.4(11) . . . . ? C9 C10 C11 C6 0.1(10) . . . . ? C7 C6 C11 C10 0.5(9) . . . . ? As2 C6 C11 C10 -179.2(5) . . . . ? C6 As2 C12 C13 4.6(5) . . . . ? C18 As2 C12 C13 -106.7(5) . . . . ? Pt1 As2 C12 C13 136.0(4) . . . . ? C6 As2 C12 C17 -179.5(4) . . . . ? C18 As2 C12 C17 69.1(5) . . . . ? Pt1 As2 C12 C17 -48.2(5) . . . . ? C17 C12 C13 C14 0.6(9) . . . . ? As2 C12 C13 C14 176.4(5) . . . . ? C12 C13 C14 C15 -0.7(10) . . . . ? C13 C14 C15 C16 1.2(10) . . . . ? C14 C15 C16 C17 -1.5(10) . . . . ? C15 C16 C17 C12 1.3(9) . . . . ? C13 C12 C17 C16 -0.9(9) . . . . ? As2 C12 C17 C16 -176.8(4) . . . . ? C6 As2 C18 C19 83.4(4) . . . . ? C12 As2 C18 C19 -164.8(4) . . . . ? Pt1 As2 C18 C19 -40.8(4) . . . . ? As2 C18 C19 As3 47.9(5) . . . . ? C26 As3 C19 C18 83.7(4) . . . . ? C20 As3 C19 C18 -165.1(4) . . . . ? Pt1 As3 C19 C18 -35.8(4) . . . . ? C26 As3 C20 C21 -104.4(5) . . . . ? C19 As3 C20 C21 146.4(4) . . . . ? Pt1 As3 C20 C21 24.8(5) . . . . ? C26 As3 C20 C25 72.3(5) . . . . ? C19 As3 C20 C25 -36.9(5) . . . . ? Pt1 As3 C20 C25 -158.5(4) . . . . ? C25 C20 C21 C22 -0.3(9) . . . . ? As3 C20 C21 C22 176.4(5) . . . . ? C20 C21 C22 C23 0.3(10) . . . . ? C21 C22 C23 C24 0.0(10) . . . . ? C22 C23 C24 C25 -0.2(9) . . . . ? C23 C24 C25 C20 0.2(9) . . . . ? C21 C20 C25 C24 0.1(9) . . . . ? As3 C20 C25 C24 -176.7(4) . . . . ? C20 As3 C26 C31 151.2(4) . . . . ? C19 As3 C26 C31 -98.4(5) . . . . ? Pt1 As3 C26 C31 17.7(5) . . . . ? C20 As3 C26 C27 -30.3(5) . . . . ? C19 As3 C26 C27 80.0(5) . . . . ? Pt1 As3 C26 C27 -163.8(4) . . . . ? C31 C26 C27 C28 -0.5(8) . . . . ? As3 C26 C27 C28 -178.9(4) . . . . ? C26 C27 C28 C29 0.3(8) . . . . ? C27 C28 C29 C30 0.5(9) . . . . ? C28 C29 C30 C31 -1.1(10) . . . . ? C29 C30 C31 C26 0.9(10) . . . . ? C27 C26 C31 C30 -0.1(9) . . . . ? As3 C26 C31 C30 178.4(5) . . . . ? data_ub08fb1n _database_code_depnum_ccdc_archive 'CCDC 262979' _audit_creation_date 2005-02-02T10:47:33-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; tetrakis((\m~3~-Sulfido)-(1,2-bis(diphenylarsino)ethane)-platinum)-copper(ii) bis(tetrafluoroborate) ethanol water solvate ; _chemical_formula_moiety 'C104 H96 As8 Cu Pt4 S4, 2(B F4), C2 H6 O, H2 O' _chemical_formula_sum 'C106 H104 As8 B2 Cu F8 O2 Pt4 S4' _chemical_formula_weight 3155.01 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' _space_group_IT_number 14 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 26.419(4) _cell_length_b 14.858(2) _cell_length_c 29.009(4) _cell_angle_alpha 90 _cell_angle_beta 112.152(2) _cell_angle_gamma 90 _cell_volume 10547(3) _cell_formula_units_Z 4 _cell_measurement_temperature 120.0(1) _cell_measurement_reflns_used 922 _cell_measurement_theta_min 2.49 _cell_measurement_theta_max 25.87 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn 1.987 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6028 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 8.118 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS Sheldrick,G.M. (1997). University of Gottingen, Germany. ; _exptl_absorpt_correction_T_min 0.295 _exptl_absorpt_correction_T_max 0.522 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 120.0(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_reflns_av_R_equivalents 0.1034 _diffrn_reflns_av_unetI/netI 0.1194 _diffrn_reflns_number 90003 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.43 _diffrn_reflns_theta_max 26.48 _diffrn_reflns_theta_full 26.48 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _reflns_number_total 21676 _reflns_number_gt 11334 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'SMART (Bruker AXS)' _computing_cell_refinement 'SMART (Bruker AXS)' _computing_data_reduction 'SAINT+ (Bruker AXS)' _computing_structure_solution 'DIRDIF-99 (Beurskens et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.00092(4) _refine_ls_number_reflns 21676 _refine_ls_number_parameters 1175 _refine_ls_number_restraints 61 _refine_ls_R_factor_all 0.1249 _refine_ls_R_factor_gt 0.0598 _refine_ls_wR_factor_ref 0.1636 _refine_ls_wR_factor_gt 0.1395 _refine_ls_goodness_of_fit_ref 0.907 _refine_ls_restrained_S_all 0.907 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0 _refine_diff_density_max 2.695 _refine_diff_density_min -1.668 _refine_diff_density_rms 0.361 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 '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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Cu1 Cu 0.24081(6) 0.37237(11) 0.24593(6) 0.0350(4) Uani 1 1 d . . . Pt1 Pt 0.20755(2) 0.19441(3) 0.20262(2) 0.03011(14) Uani 1 1 d . . . Pt2 Pt 0.29923(2) 0.21718(3) 0.31315(2) 0.03135(14) Uani 1 1 d . . . Pt3 Pt 0.22072(2) 0.55423(3) 0.28268(2) 0.03329(15) Uani 1 1 d . . . Pt4 Pt 0.23553(2) 0.53592(4) 0.18097(2) 0.03613(15) Uani 1 1 d . . . As1 As 0.21382(5) 0.12778(9) 0.13096(5) 0.0326(3) Uani 1 1 d . B . As2 As 0.11571(5) 0.14473(9) 0.17000(5) 0.0325(3) Uani 1 1 d . . . As3 As 0.39537(5) 0.20169(10) 0.34717(6) 0.0383(3) Uani 1 1 d . . . As4 As 0.30397(5) 0.17315(9) 0.39324(5) 0.0336(3) Uani 1 1 d . . . As5 As 0.27225(6) 0.64060(9) 0.35342(6) 0.0388(4) Uani 1 1 d . . . As6 As 0.14494(6) 0.59446(9) 0.30243(5) 0.0338(3) Uani 1 1 d . . . As7 As 0.30682(6) 0.58581(9) 0.15699(6) 0.0380(3) Uani 1 1 d . . . As8 As 0.17676(6) 0.58211(10) 0.10036(6) 0.0396(4) Uani 1 1 d . . . S1 S 0.29333(13) 0.5029(2) 0.26271(13) 0.0342(8) Uani 1 1 d . . . S2 S 0.17048(14) 0.4754(2) 0.20934(13) 0.0370(8) Uani 1 1 d . . . S3 S 0.20576(13) 0.2516(2) 0.27712(12) 0.0314(7) Uani 1 1 d . . . S4 S 0.29441(13) 0.2579(2) 0.23358(13) 0.0338(8) Uani 1 1 d . . . C1 C 0.1498(5) 0.0535(9) 0.0996(5) 0.041(3) Uani 1 1 d . . . H1A H 0.1446 0.0416 0.0646 0.049 Uiso 1 1 calc R . . H1B H 0.1544 -0.0049 0.1172 0.049 Uiso 1 1 calc R . . C2 C 0.0992(5) 0.1032(8) 0.1017(5) 0.034(3) Uani 1 1 d . . . H2A H 0.0674 0.062 0.0914 0.041 Uiso 1 1 calc R . . H2B H 0.0901 0.1552 0.0787 0.041 Uiso 1 1 calc R . . C3 C 0.4169(6) 0.1813(10) 0.4178(6) 0.049(4) Uani 1 1 d . . . H3A H 0.4529 0.1508 0.4308 0.059 Uiso 1 1 calc R . . H3B H 0.4209 0.24 0.4351 0.059 Uiso 1 1 calc R . . C4 C 0.3759(5) 0.1250(10) 0.4288(6) 0.046(4) Uani 1 1 d . . . H4A H 0.384 0.1254 0.465 0.055 Uiso 1 1 calc R . . H4B H 0.3778 0.0621 0.4184 0.055 Uiso 1 1 calc R . . C5 C 0.2236(6) 0.6769(10) 0.3861(5) 0.046(4) Uani 1 1 d . . . H5A H 0.2217 0.6284 0.4088 0.055 Uiso 1 1 calc R . . H5B H 0.2383 0.7315 0.4062 0.055 Uiso 1 1 calc R . . C6 C 0.1660(6) 0.6964(9) 0.3481(6) 0.053(4) Uani 1 1 d . . . H6A H 0.1659 0.7526 0.3298 0.063 Uiso 1 1 calc R . . H6B H 0.1401 0.7033 0.3652 0.063 Uiso 1 1 calc R . . C7 C 0.2213(5) 0.6193(10) 0.0620(5) 0.043(4) Uani 1 1 d . . . H7A H 0.2292 0.5666 0.045 0.052 Uiso 1 1 calc R . . H7B H 0.2012 0.6643 0.0365 0.052 Uiso 1 1 calc R . . C8 C 0.2751(6) 0.6603(10) 0.0987(6) 0.051(4) Uani 1 1 d . . . H8A H 0.2677 0.721 0.1089 0.061 Uiso 1 1 calc R . . H8B H 0.3013 0.6668 0.082 0.061 Uiso 1 1 calc R . . C9 C 0.2135(5) 0.2085(10) 0.0800(5) 0.039(3) Uani 1 1 d . . . C10 C 0.2278(7) 0.2960(9) 0.0920(6) 0.050(4) Uani 1 1 d . . . H10 H 0.2369 0.3162 0.1253 0.06 Uiso 1 1 calc R . . C11 C 0.2291(7) 0.3561(11) 0.0554(6) 0.059(5) Uani 1 1 d . . . H11 H 0.2406 0.4164 0.0643 0.07 Uiso 1 1 calc R . . C12 C 0.2142(6) 0.3296(10) 0.0073(6) 0.047(4) Uani 1 1 d . . . H12 H 0.2148 0.3709 -0.0175 0.056 Uiso 1 1 calc R . . C13 C 0.1986(7) 0.2431(9) -0.0047(5) 0.049(4) Uani 1 1 d . . . H13 H 0.1873 0.2244 -0.0384 0.059 Uiso 1 1 calc R . . C14 C 0.1986(6) 0.1824(10) 0.0305(6) 0.049(4) Uani 1 1 d . . . H14 H 0.1883 0.1218 0.0212 0.059 Uiso 1 1 calc R . . C15 C 0.2712(5) 0.0437(9) 0.1384(5) 0.036(3) Uiso 1 1 d . . . C18 C 0.3466(7) -0.0974(12) 0.1529(7) 0.066(5) Uiso 1 1 d . . . H18 H 0.3711 -0.146 0.1564 0.079 Uiso 1 1 calc R A 1 C16 C 0.2772(14) -0.021(2) 0.1697(12) 0.053(8) Uiso 0.5 1 d P B 1 H16 H 0.2547 -0.0223 0.1887 0.064 Uiso 0.5 1 calc PR B 1 C17 C 0.3174(16) -0.091(3) 0.1766(15) 0.076(11) Uiso 0.5 1 d P B 1 H17 H 0.3214 -0.1344 0.2016 0.091 Uiso 0.5 1 calc PR B 1 C19 C 0.3392(17) -0.018(3) 0.1166(15) 0.084(12) Uiso 0.5 1 d P B 1 H19 H 0.3606 -0.0171 0.0966 0.101 Uiso 0.5 1 calc PR B 1 C20 C 0.3033(12) 0.049(2) 0.1123(11) 0.047(7) Uiso 0.5 1 d P B 1 H20 H 0.301 0.0994 0.0912 0.056 Uiso 0.5 1 calc PR B 1 C21 C 0.3085(13) 0.013(2) 0.1898(12) 0.050(8) Uiso 0.5 1 d P B 2 H21 H 0.3053 0.043 0.2175 0.06 Uiso 0.5 1 calc PR B 2 C22 C 0.3457(15) -0.052(2) 0.1991(14) 0.064(10) Uiso 0.5 1 d P B 2 H22 H 0.3694 -0.069 0.2317 0.077 Uiso 0.5 1 calc PR B 2 C23 C 0.3155(12) -0.0795(19) 0.1106(11) 0.042(7) Uiso 0.5 1 d P B 2 H23 H 0.3194 -0.1099 0.0833 0.05 Uiso 0.5 1 calc PR B 2 C24 C 0.2741(13) -0.014(2) 0.1017(12) 0.053(8) Uiso 0.5 1 d P B 2 H24 H 0.2469 -0.0098 0.0692 0.063 Uiso 0.5 1 calc PR B 2 C25 C 0.1006(5) 0.0409(9) 0.2046(5) 0.036(3) Uani 1 1 d . . . C26 C 0.1421(6) 0.0098(9) 0.2465(5) 0.040(3) Uani 1 1 d . . . H26 H 0.1767 0.0387 0.259 0.047 Uiso 1 1 calc R . . C27 C 0.1319(6) -0.0650(9) 0.2699(5) 0.039(3) Uani 1 1 d . . . H27 H 0.16 -0.0879 0.2988 0.047 Uiso 1 1 calc R . . C28 C 0.0817(6) -0.1071(10) 0.2520(6) 0.046(4) Uani 1 1 d . . . H28 H 0.0753 -0.1589 0.2682 0.055 Uiso 1 1 calc R . . C29 C 0.0418(6) -0.0735(10) 0.2110(6) 0.051(4) Uani 1 1 d . . . H29 H 0.007 -0.1019 0.1995 0.061 Uiso 1 1 calc R . . C30 C 0.0491(6) -0.0001(10) 0.1852(5) 0.043(4) Uani 1 1 d . . . H30 H 0.0208 0.0214 0.1559 0.052 Uiso 1 1 calc R . . C31 C 0.0571(6) 0.2299(9) 0.1618(5) 0.038(3) Uani 1 1 d . . . C32 C 0.0681(6) 0.3054(10) 0.1921(6) 0.051(4) Uani 1 1 d . . . H32 H 0.1035 0.3141 0.2169 0.061 Uiso 1 1 calc R . . C33 C 0.0267(7) 0.3688(11) 0.1860(6) 0.063(5) Uani 1 1 d . . . H33 H 0.0332 0.4198 0.2072 0.076 Uiso 1 1 calc R . . C34 C -0.0235(7) 0.3554(11) 0.1486(6) 0.057(4) Uani 1 1 d . . . H34 H -0.0509 0.4 0.1433 0.068 Uiso 1 1 calc R . . C35 C -0.0363(7) 0.2794(11) 0.1178(7) 0.058(4) Uani 1 1 d . . . H35 H -0.0718 0.2699 0.0934 0.069 Uiso 1 1 calc R . . C36 C 0.0068(5) 0.2173(10) 0.1251(5) 0.043(4) Uani 1 1 d . . . H36 H 0.0005 0.166 0.1041 0.052 Uiso 1 1 calc R . . C37 C 0.4378(6) 0.3059(9) 0.3428(5) 0.042(4) Uani 1 1 d . . . C38 C 0.4133(5) 0.3814(8) 0.3157(6) 0.041(4) Uani 1 1 d . . . H38 H 0.375 0.3817 0.2975 0.049 Uiso 1 1 calc R . . C39 C 0.4439(7) 0.4567(10) 0.3148(6) 0.058(4) Uani 1 1 d . . . H39 H 0.4271 0.5078 0.2953 0.069 Uiso 1 1 calc R . . C40 C 0.4996(7) 0.4555(13) 0.3430(7) 0.068(5) Uani 1 1 d . . . H40 H 0.5211 0.5073 0.3441 0.081 Uiso 1 1 calc R . . C41 C 0.5241(7) 0.3787(13) 0.3696(7) 0.064(5) Uani 1 1 d . . . H41 H 0.5626 0.3785 0.3873 0.077 Uiso 1 1 calc R . . C42 C 0.4947(5) 0.3035(11) 0.3713(5) 0.049(4) Uani 1 1 d . . . H42 H 0.5117 0.2524 0.3907 0.059 Uiso 1 1 calc R . . C43 C 0.4277(6) 0.1062(10) 0.3201(8) 0.057(5) Uani 1 1 d . . . C44 C 0.4633(9) 0.0483(14) 0.3513(10) 0.100(8) Uani 1 1 d . . . H44 H 0.4705 0.0496 0.386 0.12 Uiso 1 1 calc R . . C45 C 0.4906(12) -0.0165(16) 0.3309(11) 0.123(12) Uani 1 1 d . . . H45 H 0.515 -0.0595 0.3522 0.147 Uiso 1 1 calc R . . C46 C 0.4817(11) -0.0155(15) 0.2832(14) 0.128(13) Uani 1 1 d . . . H46 H 0.4973 -0.0595 0.2688 0.153 Uiso 1 1 calc R . . C47 C 0.4508(14) 0.047(2) 0.2567(13) 0.173(16) Uani 1 1 d . . . H47 H 0.4484 0.0537 0.2233 0.208 Uiso 1 1 calc R . . C48 C 0.4201(12) 0.1081(18) 0.2740(9) 0.138(12) Uani 1 1 d . . . H48 H 0.3947 0.1488 0.2519 0.165 Uiso 1 1 calc R . . C49 C 0.2541(5) 0.0837(9) 0.4009(5) 0.035(3) Uani 1 1 d . . . C50 C 0.1988(5) 0.0946(10) 0.3765(5) 0.042(3) Uani 1 1 d . . . H50 H 0.1848 0.1455 0.3558 0.05 Uiso 1 1 calc R . . C51 C 0.1632(5) 0.0300(9) 0.3825(5) 0.039(3) Uani 1 1 d . . . H51 H 0.125 0.0362 0.3646 0.047 Uiso 1 1 calc R . . C53 C 0.2388(6) -0.0517(9) 0.4381(5) 0.039(3) Uani 1 1 d . . . H53 H 0.2526 -0.1023 0.4591 0.046 Uiso 1 1 calc R . . C54 C 0.2752(6) 0.0101(10) 0.4326(5) 0.041(4) Uani 1 1 d . . . H54 H 0.3135 0.0029 0.4499 0.05 Uiso 1 1 calc R . . C63 C 0.4000(8) 0.5915(14) 0.4913(7) 0.073(6) Uani 1 1 d . . . H63 H 0.4136 0.6195 0.5231 0.088 Uiso 1 1 calc R . . C65 C 0.4049(7) 0.4804(11) 0.4352(7) 0.058(4) Uani 1 1 d . . . H65 H 0.4222 0.4282 0.4289 0.07 Uiso 1 1 calc R . . C52 C 0.1824(6) -0.0422(9) 0.4137(5) 0.043(4) Uani 1 1 d . . . H52 H 0.158 -0.0846 0.4186 0.052 Uiso 1 1 calc R . . C55 C 0.2997(5) 0.2744(9) 0.4331(5) 0.036(3) Uani 1 1 d . . . C56 C 0.2624(6) 0.3432(9) 0.4086(5) 0.042(4) Uani 1 1 d . . . H56 H 0.2404 0.3375 0.3742 0.05 Uiso 1 1 calc R . . C57 C 0.2579(6) 0.4184(9) 0.4345(5) 0.039(3) Uani 1 1 d . . . H57 H 0.2327 0.4648 0.4184 0.047 Uiso 1 1 calc R . . C58 C 0.2914(7) 0.4251(10) 0.4852(6) 0.051(4) Uani 1 1 d . . . H58 H 0.2882 0.4761 0.5037 0.061 Uiso 1 1 calc R . . C59 C 0.3283(7) 0.3602(11) 0.5082(6) 0.064(5) Uani 1 1 d . . . H59 H 0.3522 0.3674 0.5419 0.077 Uiso 1 1 calc R . . C60 C 0.3308(6) 0.2840(11) 0.4825(6) 0.053(4) Uani 1 1 d . . . H60 H 0.3549 0.2367 0.4995 0.064 Uiso 1 1 calc R . . C61 C 0.3344(6) 0.5917(9) 0.4055(5) 0.038(3) Uani 1 1 d . . . C62 C 0.3543(7) 0.6263(12) 0.4531(6) 0.063(5) Uani 1 1 d . . . H62 H 0.336 0.6763 0.4602 0.075 Uiso 1 1 calc R . . C64 C 0.4245(7) 0.5174(13) 0.4824(7) 0.065(5) Uani 1 1 d . . . H64 H 0.4548 0.4911 0.5082 0.078 Uiso 1 1 calc R . . C66 C 0.3614(6) 0.5166(11) 0.3971(6) 0.053(4) Uani 1 1 d . . . H66 H 0.3495 0.4905 0.3649 0.063 Uiso 1 1 calc R . . C67 C 0.2941(5) 0.7563(8) 0.3369(5) 0.035(3) Uani 1 1 d . . . C68 C 0.3384(7) 0.8039(10) 0.3703(6) 0.054(4) Uani 1 1 d . . . H68 H 0.3605 0.7784 0.4014 0.065 Uiso 1 1 calc R . . C69 C 0.3493(8) 0.8872(11) 0.3575(7) 0.064(5) Uani 1 1 d . . . H69 H 0.3804 0.9185 0.3795 0.077 Uiso 1 1 calc R . . C70 C 0.3167(8) 0.9282(12) 0.3134(8) 0.071(6) Uani 1 1 d . . . H70 H 0.3244 0.9876 0.3058 0.085 Uiso 1 1 calc R . . C71 C 0.2717(7) 0.8800(12) 0.2800(7) 0.064(5) Uani 1 1 d . . . H71 H 0.2492 0.9056 0.249 0.076 Uiso 1 1 calc R . . C72 C 0.2614(6) 0.7969(10) 0.2929(6) 0.054(4) Uani 1 1 d . . . H72 H 0.2304 0.7652 0.271 0.065 Uiso 1 1 calc R . . C73 C 0.0762(6) 0.6246(9) 0.2503(5) 0.040(3) Uani 1 1 d . . . C74 C 0.0282(6) 0.6247(10) 0.2582(5) 0.047(4) Uani 1 1 d . . . H74 H 0.0291 0.6144 0.2908 0.057 Uiso 1 1 calc R . . C75 C -0.0207(6) 0.6392(11) 0.2202(6) 0.056(4) Uani 1 1 d . . . H75 H -0.0537 0.638 0.2261 0.067 Uiso 1 1 calc R . . C76 C -0.0216(6) 0.6557(11) 0.1736(6) 0.053(4) Uani 1 1 d . . . H76 H -0.0556 0.6661 0.147 0.064 Uiso 1 1 calc R . . C77 C 0.0253(7) 0.6573(11) 0.1644(7) 0.060(5) Uani 1 1 d . . . H77 H 0.0243 0.6692 0.1319 0.072 Uiso 1 1 calc R . . C78 C 0.0756(6) 0.6410(9) 0.2042(6) 0.046(4) Uani 1 1 d . . . H78 H 0.1088 0.6415 0.1986 0.055 Uiso 1 1 calc R . . C79 C 0.1254(5) 0.4981(10) 0.3381(5) 0.039(3) Uani 1 1 d . . . C80 C 0.1106(6) 0.5144(11) 0.3789(6) 0.053(4) Uani 1 1 d . . . H80 H 0.1098 0.574 0.3904 0.064 Uiso 1 1 calc R . . C81 C 0.0972(8) 0.4419(11) 0.4021(6) 0.065(5) Uani 1 1 d . . . H81 H 0.0878 0.4521 0.4302 0.078 Uiso 1 1 calc R . . C82 C 0.0972(7) 0.3562(12) 0.3854(6) 0.061(5) Uani 1 1 d . . . H82 H 0.0868 0.3075 0.4012 0.073 Uiso 1 1 calc R . . C83 C 0.1128(6) 0.3399(9) 0.3444(6) 0.052(4) Uani 1 1 d . . . H83 H 0.1131 0.2804 0.3325 0.062 Uiso 1 1 calc R . . C84 C 0.1273(5) 0.4112(9) 0.3225(6) 0.040(3) Uani 1 1 d . . . H84 H 0.139 0.4006 0.2958 0.048 Uiso 1 1 calc R . . C85 C 0.3664(5) 0.6560(9) 0.2019(5) 0.033(3) Uani 1 1 d . . . C86 C 0.4136(6) 0.6655(11) 0.1932(6) 0.058(4) Uani 1 1 d . . . H86 H 0.4177 0.6364 0.1656 0.07 Uiso 1 1 calc R . . C87 C 0.4558(7) 0.7190(14) 0.2257(7) 0.076(6) Uani 1 1 d . . . H87 H 0.4877 0.73 0.2189 0.092 Uiso 1 1 calc R . . C88 C 0.4508(7) 0.7548(11) 0.2665(6) 0.058(4) Uani 1 1 d . . . H88 H 0.4803 0.788 0.2894 0.07 Uiso 1 1 calc R . . C89 C 0.4044(7) 0.7438(10) 0.2751(6) 0.057(5) Uani 1 1 d . . . H89 H 0.4009 0.7707 0.3034 0.069 Uiso 1 1 calc R . . C90 C 0.3628(7) 0.6943(9) 0.2429(6) 0.057(5) Uani 1 1 d . . . H90 H 0.3304 0.6863 0.2494 0.068 Uiso 1 1 calc R . . C91 C 0.3415(6) 0.4864(9) 0.1384(6) 0.045(4) Uani 1 1 d . . . C92 C 0.3535(7) 0.4856(10) 0.0961(7) 0.059(5) Uani 1 1 d . . . H92 H 0.3449 0.536 0.0743 0.071 Uiso 1 1 calc R . . C93 C 0.3786(8) 0.4098(13) 0.0856(8) 0.081(6) Uani 1 1 d . . . H93 H 0.3888 0.4108 0.0575 0.097 Uiso 1 1 calc R . . C94 C 0.3887(8) 0.3357(12) 0.1140(7) 0.076(6) Uani 1 1 d . . . H94 H 0.4041 0.2841 0.105 0.091 Uiso 1 1 calc R . . C95 C 0.3766(6) 0.3343(11) 0.1570(7) 0.058(5) Uani 1 1 d . . . H95 H 0.384 0.2822 0.1775 0.069 Uiso 1 1 calc R . . C96 C 0.3536(6) 0.4104(10) 0.1695(6) 0.051(4) Uani 1 1 d . . . H96 H 0.346 0.4108 0.199 0.061 Uiso 1 1 calc R . . C97 C 0.1242(6) 0.5047(11) 0.0555(6) 0.048(4) Uani 1 1 d . . . C98 C 0.1082(7) 0.5145(11) 0.0034(6) 0.057(5) Uani 1 1 d . . . H98 H 0.1229 0.5612 -0.0101 0.068 Uiso 1 1 calc R . . C99 C 0.0708(8) 0.4546(13) -0.0272(7) 0.078(6) Uani 1 1 d . . . H99 H 0.062 0.459 -0.0621 0.094 Uiso 1 1 calc R . . C100 C 0.0455(8) 0.3891(14) -0.0105(7) 0.083(6) Uani 1 1 d . . . H100 H 0.0192 0.3499 -0.0328 0.1 Uiso 1 1 calc R . . C101 C 0.0601(7) 0.3824(13) 0.0410(7) 0.076(6) Uani 1 1 d . . . H101 H 0.043 0.3382 0.0539 0.092 Uiso 1 1 calc R . . C102 C 0.0989(6) 0.4387(11) 0.0738(6) 0.058(5) Uani 1 1 d . . . H102 H 0.1083 0.4324 0.1086 0.069 Uiso 1 1 calc R . . C103 C 0.1367(6) 0.6918(9) 0.1024(6) 0.047(4) Uani 1 1 d . . . C104 C 0.0898(6) 0.7151(10) 0.0604(6) 0.047(4) Uani 1 1 d . . . H104 H 0.0779 0.6771 0.032 0.056 Uiso 1 1 calc R . . C105 C 0.0607(7) 0.7942(11) 0.0606(7) 0.061(5) Uani 1 1 d . . . H105 H 0.0303 0.8132 0.0322 0.073 Uiso 1 1 calc R . . C106 C 0.0790(9) 0.8427(12) 0.1044(8) 0.071(6) Uani 1 1 d . . . H106 H 0.059 0.8943 0.107 0.085 Uiso 1 1 calc R . . C107 C 0.1251(8) 0.8191(11) 0.1445(7) 0.063(5) Uani 1 1 d . . . H107 H 0.1371 0.856 0.1734 0.076 Uiso 1 1 calc R . . C108 C 0.1534(7) 0.7444(9) 0.1434(6) 0.047(4) Uani 1 1 d . . . H108 H 0.1851 0.7287 0.1714 0.057 Uiso 1 1 calc R . . B10 B 0.4000(8) 0.8560(14) 0.5199(8) 0.082(7) Uiso 1 1 d D . . F11 F 0.4332(5) 0.8012(9) 0.5069(5) 0.121(5) Uiso 1 1 d D . . F12 F 0.3500(6) 0.8352(10) 0.4971(5) 0.136(5) Uiso 1 1 d D . . F13 F 0.4105(8) 0.9428(12) 0.5115(7) 0.191(8) Uiso 1 1 d D . . F14 F 0.4082(9) 0.8411(15) 0.5693(8) 0.240(10) Uiso 1 1 d D . . B20 B -0.1672(10) 0.1446(13) 0.0065(9) 0.020(6) Uiso 0.5 1 d PD C 1 F21 F -0.1994(8) 0.0838(12) 0.0161(7) 0.071(6) Uiso 0.5 1 d PD C 1 F22 F -0.1856(14) 0.162(2) -0.0391(8) 0.126(15) Uiso 0.5 1 d PD C 1 F23 F -0.1642(7) 0.2205(11) 0.0332(7) 0.061(5) Uiso 0.5 1 d PD C 1 F24 F -0.1148(9) 0.1166(18) 0.0159(10) 0.127(10) Uiso 0.5 1 d PD C 1 B20B B -0.1858(13) 0.141(2) -0.0048(11) 0.007(10) Uiso 0.25 1 d PD D 2 F21B F -0.172(2) 0.053(2) 0.000(2) 0.19(3) Uiso 0.25 1 d PD D 2 F22B F -0.1911(14) 0.166(2) -0.0481(9) 0.025(9) Uiso 0.25 1 d PD D 2 F23B F -0.1451(12) 0.187(2) 0.0295(11) 0.050(9) Uiso 0.25 1 d PD D 2 F24B F -0.2355(14) 0.161(3) -0.0049(17) 0.132(19) Uiso 0.25 1 d PD D 2 B20C B -0.0375(13) 0.004(2) 0.0147(12) 0.028(13) Uiso 0.25 1 d PD . 3 F21C F -0.0034(16) 0.020(3) -0.0089(16) 0.087(14) Uiso 0.25 1 d PD . 3 F22C F -0.0169(13) 0.024(2) 0.0595(11) 0.072(11) Uiso 0.25 1 d PD E 3 F23C F -0.0533(16) -0.0839(19) 0.0090(14) 0.089(13) Uiso 0.25 1 d PD . 3 F24C F -0.0823(14) 0.058(2) 0.0010(15) 0.095(14) Uiso 0.25 1 d PD F 3 O500 O 0.5327(6) 0.8017(9) 0.4561(6) 0.096(4) Uiso 1 1 d . . . H500 H 0.5085 0.8405 0.4528 0.144 Uiso 1 1 calc RD . . C501 C 0.5082(13) 0.715(2) 0.4449(12) 0.165(13) Uiso 1 1 d . . . H50A H 0.5352 0.6752 0.4694 0.198 Uiso 1 1 calc R . . H50B H 0.4772 0.7189 0.4561 0.198 Uiso 1 1 calc R . . C502 C 0.4905(12) 0.6688(19) 0.4082(11) 0.147(11) Uiso 1 1 d . . . H50C H 0.4643 0.7037 0.3809 0.22 Uiso 1 1 calc R . . H50D H 0.4723 0.616 0.4149 0.22 Uiso 1 1 calc R . . H50E H 0.5207 0.6493 0.3986 0.22 Uiso 1 1 calc R . . O1W O 0.4772(11) 0.9459(16) 0.4637(10) 0.233(12) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0341(9) 0.0337(9) 0.0420(11) -0.0029(7) 0.0197(8) -0.0068(7) Pt1 0.0285(3) 0.0333(3) 0.0340(3) -0.0009(2) 0.0181(2) -0.0046(2) Pt2 0.0266(3) 0.0346(3) 0.0371(3) -0.0011(2) 0.0167(2) -0.0034(2) Pt3 0.0331(3) 0.0321(3) 0.0393(3) -0.0034(2) 0.0188(3) -0.0048(2) Pt4 0.0366(3) 0.0369(3) 0.0421(3) -0.0056(2) 0.0231(3) -0.0082(2) As1 0.0320(7) 0.0365(8) 0.0349(8) -0.0013(6) 0.0190(6) -0.0054(6) As2 0.0273(7) 0.0366(8) 0.0379(8) 0.0004(6) 0.0172(6) -0.0044(6) As3 0.0277(7) 0.0412(8) 0.0495(9) -0.0019(7) 0.0183(7) -0.0032(6) As4 0.0289(7) 0.0357(8) 0.0378(8) 0.0026(6) 0.0146(6) -0.0003(6) As5 0.0408(8) 0.0353(8) 0.0431(9) -0.0063(7) 0.0190(7) -0.0086(6) As6 0.0358(8) 0.0321(7) 0.0387(9) -0.0019(6) 0.0200(7) -0.0031(6) As7 0.0387(8) 0.0367(8) 0.0472(9) -0.0022(7) 0.0258(7) -0.0057(6) As8 0.0402(8) 0.0452(9) 0.0395(9) -0.0093(7) 0.0220(7) -0.0107(7) S1 0.0333(18) 0.0358(18) 0.039(2) -0.0042(15) 0.0200(17) -0.0055(15) S2 0.0361(19) 0.0400(19) 0.041(2) -0.0058(16) 0.0218(17) -0.0076(15) S3 0.0284(17) 0.0407(19) 0.0301(19) -0.0023(15) 0.0166(15) -0.0067(14) S4 0.0322(18) 0.0365(18) 0.041(2) -0.0055(15) 0.0229(16) -0.0067(14) C1 0.024(7) 0.052(9) 0.048(9) 0.002(7) 0.013(7) 0.006(6) C2 0.038(8) 0.026(7) 0.043(9) 0.004(6) 0.019(7) -0.002(6) C3 0.039(9) 0.053(10) 0.051(10) 0.008(8) 0.013(8) 0.006(7) C4 0.041(8) 0.047(9) 0.056(10) 0.004(7) 0.026(8) -0.018(7) C5 0.042(9) 0.058(10) 0.038(9) 0.003(7) 0.017(7) 0.001(7) C6 0.076(12) 0.034(8) 0.065(11) -0.018(8) 0.046(10) -0.024(8) C7 0.038(8) 0.055(9) 0.041(9) -0.007(7) 0.020(7) -0.004(7) C8 0.041(9) 0.053(10) 0.065(11) 0.012(8) 0.027(8) -0.003(7) C9 0.035(8) 0.051(9) 0.042(9) -0.007(7) 0.028(7) 0.008(7) C10 0.085(12) 0.039(9) 0.033(9) 0.003(7) 0.030(9) -0.004(8) C11 0.090(13) 0.051(10) 0.044(10) 0.005(8) 0.034(10) -0.023(9) C12 0.049(9) 0.058(10) 0.038(9) 0.017(8) 0.022(8) 0.011(8) C13 0.093(13) 0.026(7) 0.020(8) 0.011(6) 0.012(8) 0.001(8) C14 0.038(9) 0.045(9) 0.058(11) -0.003(8) 0.012(8) 0.001(7) C25 0.037(8) 0.038(8) 0.043(9) -0.012(7) 0.026(7) -0.003(6) C26 0.032(8) 0.044(8) 0.044(9) -0.001(7) 0.017(7) -0.008(6) C27 0.056(9) 0.033(8) 0.032(8) -0.002(6) 0.021(7) -0.002(7) C28 0.056(10) 0.042(9) 0.048(10) 0.002(7) 0.027(9) -0.014(7) C29 0.035(9) 0.048(9) 0.078(13) -0.008(9) 0.032(9) -0.014(7) C30 0.040(9) 0.054(9) 0.043(9) 0.004(7) 0.024(7) -0.002(7) C31 0.039(8) 0.029(7) 0.048(9) 0.009(6) 0.019(7) 0.003(6) C32 0.031(8) 0.053(10) 0.066(11) 0.005(8) 0.016(8) 0.003(7) C33 0.060(11) 0.059(11) 0.060(12) -0.010(9) 0.011(10) 0.011(9) C34 0.048(10) 0.061(11) 0.062(12) -0.004(9) 0.021(9) 0.007(8) C35 0.046(10) 0.060(11) 0.076(13) 0.010(9) 0.034(9) -0.001(8) C36 0.035(8) 0.049(9) 0.043(9) 0.003(7) 0.011(7) -0.007(7) C37 0.046(9) 0.043(8) 0.048(9) -0.007(7) 0.029(8) -0.002(7) C38 0.032(8) 0.028(7) 0.069(11) -0.001(7) 0.027(8) -0.021(6) C39 0.071(12) 0.037(9) 0.071(12) 0.004(8) 0.032(10) -0.012(8) C40 0.056(12) 0.074(13) 0.068(13) -0.013(10) 0.017(10) -0.041(10) C41 0.039(9) 0.094(14) 0.063(12) -0.015(11) 0.022(9) -0.034(10) C42 0.024(7) 0.066(11) 0.045(9) 0.003(8) -0.002(7) -0.024(7) C43 0.044(10) 0.037(9) 0.099(15) -0.003(9) 0.037(10) -0.002(7) C44 0.084(16) 0.069(14) 0.14(2) -0.012(14) 0.042(16) 0.022(12) C45 0.13(2) 0.059(15) 0.15(3) -0.030(18) 0.02(2) 0.035(14) C46 0.09(2) 0.037(12) 0.28(4) -0.02(2) 0.10(3) 0.012(12) C47 0.25(4) 0.13(3) 0.23(4) -0.02(3) 0.20(4) 0.03(3) C48 0.20(3) 0.15(2) 0.10(2) 0.011(18) 0.11(2) 0.10(2) C49 0.033(8) 0.048(8) 0.037(8) 0.008(7) 0.026(7) 0.013(6) C50 0.030(8) 0.052(9) 0.040(9) 0.004(7) 0.011(7) 0.002(7) C51 0.029(7) 0.045(9) 0.047(9) -0.003(7) 0.018(7) -0.001(6) C53 0.060(10) 0.028(7) 0.036(8) 0.000(6) 0.028(8) 0.006(7) C54 0.039(8) 0.054(9) 0.042(9) 0.001(7) 0.026(7) -0.006(7) C63 0.065(13) 0.082(14) 0.058(13) 0.007(11) 0.006(11) -0.036(11) C65 0.055(11) 0.050(10) 0.065(13) 0.001(9) 0.017(10) 0.003(8) C52 0.048(9) 0.043(9) 0.049(10) -0.006(7) 0.030(8) -0.008(7) C55 0.032(7) 0.035(8) 0.042(9) 0.016(6) 0.016(7) 0.006(6) C56 0.056(10) 0.046(9) 0.031(8) 0.001(7) 0.025(8) -0.005(7) C57 0.039(8) 0.042(8) 0.035(9) 0.005(7) 0.013(7) 0.013(7) C58 0.066(11) 0.044(9) 0.054(11) -0.023(8) 0.035(9) -0.015(8) C59 0.065(12) 0.055(11) 0.049(11) 0.004(9) -0.006(9) 0.003(9) C60 0.051(10) 0.054(10) 0.034(9) 0.001(8) -0.006(8) 0.005(8) C61 0.040(8) 0.031(7) 0.040(9) 0.004(6) 0.012(7) -0.007(6) C62 0.074(13) 0.069(12) 0.042(11) -0.001(9) 0.019(10) -0.004(10) C64 0.048(11) 0.070(13) 0.062(13) 0.025(10) 0.004(9) -0.008(9) C66 0.056(10) 0.062(11) 0.038(9) -0.005(8) 0.015(8) -0.014(9) C67 0.039(8) 0.017(6) 0.058(10) 0.005(6) 0.028(7) 0.012(6) C68 0.065(11) 0.052(10) 0.052(11) -0.009(8) 0.028(9) -0.016(8) C69 0.094(14) 0.043(10) 0.065(13) -0.021(9) 0.040(11) -0.025(10) C70 0.094(15) 0.050(11) 0.098(16) 0.015(11) 0.070(14) 0.020(11) C71 0.059(11) 0.057(11) 0.075(13) 0.010(10) 0.025(10) -0.011(9) C72 0.048(10) 0.054(10) 0.078(13) 0.014(9) 0.044(9) 0.017(8) C73 0.046(9) 0.044(8) 0.039(9) 0.015(7) 0.026(7) 0.005(7) C74 0.034(8) 0.073(11) 0.036(9) 0.013(8) 0.014(7) 0.014(8) C75 0.044(9) 0.083(13) 0.048(10) 0.016(9) 0.025(8) 0.011(9) C76 0.046(10) 0.064(11) 0.058(11) 0.006(9) 0.030(9) 0.006(8) C77 0.072(12) 0.053(10) 0.065(12) 0.026(9) 0.036(10) 0.017(9) C78 0.061(10) 0.037(8) 0.055(10) 0.004(7) 0.040(9) 0.002(7) C79 0.037(8) 0.048(9) 0.032(8) 0.004(7) 0.014(7) 0.010(7) C80 0.062(11) 0.054(10) 0.045(10) 0.005(8) 0.020(9) -0.012(8) C81 0.101(15) 0.055(11) 0.042(10) -0.002(8) 0.029(10) -0.030(10) C82 0.072(12) 0.059(11) 0.048(11) 0.009(9) 0.019(9) -0.015(9) C83 0.058(10) 0.024(7) 0.067(12) 0.018(7) 0.016(9) 0.003(7) C84 0.029(8) 0.035(8) 0.054(10) -0.011(7) 0.015(7) -0.006(6) C85 0.031(7) 0.034(7) 0.040(8) -0.003(6) 0.020(7) -0.005(6) C86 0.052(10) 0.062(11) 0.065(12) -0.011(9) 0.028(9) -0.001(9) C87 0.052(11) 0.115(17) 0.067(13) -0.024(12) 0.027(10) -0.037(11) C88 0.054(11) 0.065(11) 0.048(11) -0.003(9) 0.011(9) -0.012(9) C89 0.070(12) 0.042(9) 0.074(12) -0.026(9) 0.043(10) -0.017(8) C90 0.069(11) 0.035(8) 0.085(13) -0.020(8) 0.050(11) -0.012(8) C91 0.053(9) 0.035(8) 0.045(10) -0.002(7) 0.015(8) -0.008(7) C92 0.078(12) 0.041(9) 0.076(13) 0.005(8) 0.049(11) 0.006(8) C93 0.118(17) 0.078(14) 0.092(16) -0.017(12) 0.089(15) 0.003(12) C94 0.119(17) 0.048(11) 0.095(16) 0.000(10) 0.079(14) 0.012(11) C95 0.056(10) 0.047(10) 0.083(13) -0.005(9) 0.040(10) -0.001(8) C96 0.060(10) 0.048(9) 0.068(12) -0.005(8) 0.052(10) 0.000(8) C97 0.043(9) 0.059(10) 0.052(10) 0.003(8) 0.029(8) 0.000(8) C98 0.074(12) 0.062(11) 0.047(10) -0.024(8) 0.037(9) -0.025(9) C99 0.081(14) 0.107(16) 0.055(12) -0.025(11) 0.036(11) -0.043(12) C100 0.078(14) 0.107(17) 0.058(13) -0.033(12) 0.018(11) -0.053(12) C101 0.077(13) 0.089(14) 0.057(12) -0.002(10) 0.020(10) -0.060(11) C102 0.046(10) 0.079(12) 0.035(9) -0.021(9) 0.001(8) -0.013(9) C103 0.060(10) 0.042(9) 0.056(10) -0.015(8) 0.042(9) -0.021(7) C104 0.035(8) 0.047(9) 0.052(10) -0.007(8) 0.009(8) -0.011(7) C105 0.050(10) 0.046(10) 0.077(13) 0.001(9) 0.014(9) 0.008(8) C106 0.104(16) 0.045(10) 0.093(16) 0.002(11) 0.071(14) -0.010(10) C107 0.097(15) 0.041(10) 0.058(12) -0.001(9) 0.038(12) -0.022(10) C108 0.070(11) 0.031(8) 0.046(10) 0.001(7) 0.028(9) -0.006(7) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Cu1 S4 2.325(4) . ? Cu1 S1 2.327(4) . ? Cu1 S2 2.331(4) . ? Cu1 S3 2.351(3) . ? Cu1 Pt1 2.9171(17) . ? Cu1 Pt3 3.0244(17) . ? Cu1 Pt2 3.0384(18) . ? Cu1 Pt4 3.0458(17) . ? Pt1 S4 2.326(3) . ? Pt1 S3 2.340(3) . ? Pt1 As1 2.3638(14) . ? Pt1 As2 2.3658(14) . ? Pt1 Pt2 3.2257(8) . ? Pt2 S4 2.343(3) . ? Pt2 S3 2.347(3) . ? Pt2 As3 2.3640(15) . ? Pt2 As4 2.3711(15) . ? Pt3 S1 2.332(3) . ? Pt3 S2 2.352(4) . ? Pt3 As6 2.3575(14) . ? Pt3 As5 2.3672(16) . ? Pt3 Pt4 3.1311(9) . ? Pt4 S1 2.338(4) . ? Pt4 S2 2.347(3) . ? Pt4 As7 2.3599(14) . ? Pt4 As8 2.3689(17) . ? As1 C9 1.902(14) . ? As1 C15 1.913(13) . ? As1 C1 1.936(13) . ? As2 C31 1.943(13) . ? As2 C2 1.960(13) . ? As2 C25 1.962(13) . ? As3 C3 1.933(15) . ? As3 C37 1.944(14) . ? As3 C43 1.967(16) . ? As4 C4 1.927(14) . ? As4 C55 1.928(14) . ? As4 C49 1.942(13) . ? As5 C61 1.907(14) . ? As5 C67 1.931(12) . ? As5 C5 1.939(13) . ? As6 C73 1.927(14) . ? As6 C79 1.947(14) . ? As6 C6 1.951(13) . ? As7 C91 1.919(15) . ? As7 C85 1.927(13) . ? As7 C8 1.927(15) . ? As8 C97 1.892(16) . ? As8 C103 1.957(15) . ? As8 C7 1.977(13) . ? C1 C2 1.546(16) . ? C1 H1A 0.99 . ? C1 H1B 0.99 . ? C2 H2A 0.99 . ? C2 H2B 0.99 . ? C3 C4 1.495(17) . ? C3 H3A 0.99 . ? C3 H3B 0.99 . ? C4 H4A 0.99 . ? C4 H4B 0.99 . ? C5 C6 1.53(2) . ? C5 H5A 0.99 . ? C5 H5B 0.99 . ? C6 H6A 0.99 . ? C6 H6B 0.99 . ? C7 C8 1.544(19) . ? C7 H7A 0.99 . ? C7 H7B 0.99 . ? C8 H8A 0.99 . ? C8 H8B 0.99 . ? C9 C10 1.363(18) . ? C9 C14 1.393(19) . ? C10 C11 1.399(18) . ? C10 H10 0.95 . ? C11 C12 1.36(2) . ? C11 H11 0.95 . ? C12 C13 1.35(2) . ? C12 H12 0.95 . ? C13 C14 1.362(19) . ? C13 H13 0.95 . ? C14 H14 0.95 . ? C15 C16 1.29(3) . ? C15 C20 1.33(3) . ? C15 C24 1.39(3) . ? C15 C21 1.51(3) . ? C18 C17 1.21(4) . ? C18 C23 1.22(3) . ? C18 C22 1.50(4) . ? C18 C19 1.54(4) . ? C18 H18 0.95 . ? C16 C17 1.44(5) . ? C16 H16 0.95 . ? C17 H17 0.95 . ? C19 C20 1.36(5) . ? C19 H19 0.95 . ? C20 H20 0.95 . ? C21 C22 1.34(4) . ? C21 H21 0.95 . ? C22 H22 0.95 . ? C23 C24 1.41(4) . ? C23 H23 0.95 . ? C24 H24 0.95 . ? C25 C26 1.376(19) . ? C25 C30 1.400(18) . ? C26 C27 1.379(18) . ? C26 H26 0.95 . ? C27 C28 1.378(19) . ? C27 H27 0.95 . ? C28 C29 1.35(2) . ? C28 H28 0.95 . ? C29 C30 1.377(19) . ? C29 H29 0.95 . ? C30 H30 0.95 . ? C31 C36 1.367(19) . ? C31 C32 1.39(2) . ? C32 C33 1.40(2) . ? C32 H32 0.95 . ? C33 C34 1.38(2) . ? C33 H33 0.95 . ? C34 C35 1.40(2) . ? C34 H34 0.95 . ? C35 C36 1.42(2) . ? C35 H35 0.95 . ? C36 H36 0.95 . ? C37 C38 1.382(19) . ? C37 C42 1.418(19) . ? C38 C39 1.385(17) . ? C38 H38 0.95 . ? C39 C40 1.39(2) . ? C39 H39 0.95 . ? C40 C41 1.39(2) . ? C40 H40 0.95 . ? C41 C42 1.37(2) . ? C41 H41 0.95 . ? C42 H42 0.95 . ? C43 C48 1.27(3) . ? C43 C44 1.34(3) . ? C44 C45 1.46(3) . ? C44 H44 0.95 . ? C45 C46 1.31(4) . ? C45 H45 0.95 . ? C46 C47 1.28(4) . ? C46 H46 0.95 . ? C47 C48 1.43(3) . ? C47 H47 0.95 . ? C48 H48 0.95 . ? C49 C50 1.372(18) . ? C49 C54 1.403(18) . ? C50 C51 1.400(18) . ? C50 H50 0.95 . ? C51 C52 1.371(19) . ? C51 H51 0.95 . ? C53 C54 1.382(18) . ? C53 C52 1.394(19) . ? C53 H53 0.95 . ? C54 H54 0.95 . ? C63 C64 1.35(3) . ? C63 C62 1.39(2) . ? C63 H63 0.95 . ? C65 C66 1.37(2) . ? C65 C64 1.38(2) . ? C65 H65 0.95 . ? C52 H52 0.95 . ? C55 C60 1.364(19) . ? C55 C56 1.411(18) . ? C56 C57 1.376(18) . ? C56 H56 0.95 . ? C57 C58 1.41(2) . ? C57 H57 0.95 . ? C58 C59 1.35(2) . ? C58 H58 0.95 . ? C59 C60 1.37(2) . ? C59 H59 0.95 . ? C60 H60 0.95 . ? C61 C62 1.38(2) . ? C61 C66 1.39(2) . ? C62 H62 0.95 . ? C64 H64 0.95 . ? C66 H66 0.95 . ? C67 C72 1.38(2) . ? C67 C68 1.40(2) . ? C68 C69 1.35(2) . ? C68 H68 0.95 . ? C69 C70 1.38(2) . ? C69 H69 0.95 . ? C70 C71 1.41(2) . ? C70 H70 0.95 . ? C71 C72 1.35(2) . ? C71 H71 0.95 . ? C72 H72 0.95 . ? C73 C78 1.356(18) . ? C73 C74 1.369(18) . ? C74 C75 1.362(19) . ? C74 H74 0.95 . ? C75 C76 1.366(19) . ? C75 H75 0.95 . ? C76 C77 1.36(2) . ? C76 H76 0.95 . ? C77 C78 1.41(2) . ? C77 H77 0.95 . ? C78 H78 0.95 . ? C79 C84 1.375(18) . ? C79 C80 1.401(19) . ? C80 C81 1.39(2) . ? C80 H80 0.95 . ? C81 C82 1.36(2) . ? C81 H81 0.95 . ? C82 C83 1.42(2) . ? C82 H82 0.95 . ? C83 C84 1.363(18) . ? C83 H83 0.95 . ? C84 H84 0.95 . ? C85 C90 1.356(18) . ? C85 C86 1.369(18) . ? C86 C87 1.40(2) . ? C86 H86 0.95 . ? C87 C88 1.35(2) . ? C87 H87 0.95 . ? C88 C89 1.35(2) . ? C88 H88 0.95 . ? C89 C90 1.36(2) . ? C89 H89 0.95 . ? C90 H90 0.95 . ? C91 C92 1.38(2) . ? C91 C96 1.41(2) . ? C92 C93 1.40(2) . ? C92 H92 0.95 . ? C93 C94 1.34(2) . ? C93 H93 0.95 . ? C94 C95 1.40(2) . ? C94 H94 0.95 . ? C95 C96 1.395(19) . ? C95 H95 0.95 . ? C96 H96 0.95 . ? C97 C102 1.40(2) . ? C97 C98 1.42(2) . ? C98 C99 1.38(2) . ? C98 H98 0.95 . ? C99 C100 1.37(2) . ? C99 H99 0.95 . ? C100 C101 1.40(2) . ? C100 H100 0.95 . ? C101 C102 1.38(2) . ? C101 H101 0.95 . ? C102 H102 0.95 . ? C103 C108 1.349(19) . ? C103 C104 1.42(2) . ? C104 C105 1.40(2) . ? C104 H104 0.95 . ? C105 C106 1.38(2) . ? C105 H105 0.95 . ? C106 C107 1.37(2) . ? C106 H106 0.95 . ? C107 C108 1.34(2) . ? C107 H107 0.95 . ? C108 H108 0.95 . ? B10 F12 1.273(19) . ? B10 F11 1.349(19) . ? B10 F13 1.36(2) . ? B10 F14 1.38(2) . ? B20 F22 1.25(2) . ? B20 F21 1.34(2) . ? B20 F23 1.35(2) . ? B20 F24 1.37(2) . ? B20B F22B 1.27(2) . ? B20B F24B 1.35(3) . ? B20B F21B 1.35(2) . ? B20B F23B 1.35(2) . ? B20C F21C 1.21(5) 3 ? B20C F22C 1.24(2) . ? B20C F21C 1.34(2) . ? B20C F24C 1.36(3) . ? B20C F23C 1.36(2) . ? F21C F21C 0.77(7) 3 ? F21C B20C 1.21(5) 3 ? F21C F23C 1.77(6) 3 ? F23C F21C 1.77(6) 3 ? O500 C501 1.43(3) . ? O500 H500 0.84 . ? C501 C502 1.20(3) . ? C501 H50A 0.99 . ? C501 H50B 0.99 . ? C502 H50C 0.98 . ? C502 H50D 0.98 . ? C502 H50E 0.98 . ? 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 S4 Cu1 S1 106.97(13) . . ? S4 Cu1 S2 146.84(14) . . ? S1 Cu1 S2 81.85(13) . . ? S4 Cu1 S3 81.52(12) . . ? S1 Cu1 S3 147.76(14) . . ? S2 Cu1 S3 108.30(13) . . ? S4 Cu1 Pt1 51.17(9) . . ? S1 Cu1 Pt1 154.78(10) . . ? S2 Cu1 Pt1 109.88(10) . . ? S3 Cu1 Pt1 51.37(8) . . ? S4 Cu1 Pt3 154.91(10) . . ? S1 Cu1 Pt3 49.58(8) . . ? S2 Cu1 Pt3 50.07(9) . . ? S3 Cu1 Pt3 113.52(9) . . ? Pt1 Cu1 Pt3 153.80(6) . . ? S4 Cu1 Pt2 49.65(9) . . ? S1 Cu1 Pt2 112.31(11) . . ? S2 Cu1 Pt2 156.23(10) . . ? S3 Cu1 Pt2 49.63(9) . . ? Pt1 Cu1 Pt2 65.55(4) . . ? Pt3 Cu1 Pt2 124.47(6) . . ? S4 Cu1 Pt4 112.13(10) . . ? S1 Cu1 Pt4 49.39(9) . . ? S2 Cu1 Pt4 49.60(8) . . ? S3 Cu1 Pt4 156.08(11) . . ? Pt1 Cu1 Pt4 121.38(6) . . ? Pt3 Cu1 Pt4 62.10(4) . . ? Pt2 Cu1 Pt4 153.67(6) . . ? S4 Pt1 S3 81.75(11) . . ? S4 Pt1 As1 97.10(9) . . ? S3 Pt1 As1 175.62(10) . . ? S4 Pt1 As2 174.24(9) . . ? S3 Pt1 As2 96.19(8) . . ? As1 Pt1 As2 85.35(5) . . ? S4 Pt1 Cu1 51.15(9) . . ? S3 Pt1 Cu1 51.72(8) . . ? As1 Pt1 Cu1 130.45(5) . . ? As2 Pt1 Cu1 123.51(5) . . ? S4 Pt1 Pt2 46.52(8) . . ? S3 Pt1 Pt2 46.59(8) . . ? As1 Pt1 Pt2 130.00(4) . . ? As2 Pt1 Pt2 134.65(4) . . ? Cu1 Pt1 Pt2 59.04(4) . . ? S4 Pt2 S3 81.24(11) . . ? S4 Pt2 As3 94.99(9) . . ? S3 Pt2 As3 172.67(9) . . ? S4 Pt2 As4 178.96(9) . . ? S3 Pt2 As4 98.89(8) . . ? As3 Pt2 As4 84.99(5) . . ? S4 Pt2 Cu1 49.14(9) . . ? S3 Pt2 Cu1 49.76(8) . . ? As3 Pt2 Cu1 123.20(5) . . ? As4 Pt2 Cu1 131.66(5) . . ? S4 Pt2 Pt1 46.08(8) . . ? S3 Pt2 Pt1 46.41(8) . . ? As3 Pt2 Pt1 133.67(4) . . ? As4 Pt2 Pt1 133.43(4) . . ? Cu1 Pt2 Pt1 55.41(3) . . ? S1 Pt3 S2 81.30(12) . . ? S1 Pt3 As6 175.54(9) . . ? S2 Pt3 As6 96.01(9) . . ? S1 Pt3 As5 97.73(9) . . ? S2 Pt3 As5 176.48(9) . . ? As6 Pt3 As5 85.16(5) . . ? S1 Pt3 Cu1 49.44(9) . . ? S2 Pt3 Cu1 49.47(9) . . ? As6 Pt3 Cu1 126.17(5) . . ? As5 Pt3 Cu1 132.06(5) . . ? S1 Pt3 Pt4 47.97(9) . . ? S2 Pt3 Pt4 48.14(8) . . ? As6 Pt3 Pt4 132.09(4) . . ? As5 Pt3 Pt4 128.94(4) . . ? Cu1 Pt3 Pt4 59.28(3) . . ? S1 Pt4 S2 81.28(12) . . ? S1 Pt4 As7 94.37(9) . . ? S2 Pt4 As7 174.41(10) . . ? S1 Pt4 As8 175.16(9) . . ? S2 Pt4 As8 99.39(10) . . ? As7 Pt4 As8 85.24(5) . . ? S1 Pt4 Cu1 49.07(9) . . ? S2 Pt4 Cu1 49.15(9) . . ? As7 Pt4 Cu1 125.27(5) . . ? As8 Pt4 Cu1 134.58(5) . . ? S1 Pt4 Pt3 47.80(8) . . ? S2 Pt4 Pt3 48.28(9) . . ? As7 Pt4 Pt3 130.37(4) . . ? As8 Pt4 Pt3 129.55(4) . . ? Cu1 Pt4 Pt3 58.61(3) . . ? C9 As1 C15 105.7(5) . . ? C9 As1 C1 104.3(6) . . ? C15 As1 C1 101.3(6) . . ? C9 As1 Pt1 116.0(4) . . ? C15 As1 Pt1 119.3(4) . . ? C1 As1 Pt1 108.2(4) . . ? C31 As2 C2 102.6(6) . . ? C31 As2 C25 105.5(5) . . ? C2 As2 C25 105.0(5) . . ? C31 As2 Pt1 119.7(4) . . ? C2 As2 Pt1 107.8(4) . . ? C25 As2 Pt1 114.6(4) . . ? C3 As3 C37 104.3(6) . . ? C3 As3 C43 108.2(7) . . ? C37 As3 C43 101.5(6) . . ? C3 As3 Pt2 107.4(4) . . ? C37 As3 Pt2 116.8(4) . . ? C43 As3 Pt2 117.6(5) . . ? C4 As4 C55 103.8(6) . . ? C4 As4 C49 105.1(5) . . ? C55 As4 C49 105.7(5) . . ? C4 As4 Pt2 107.7(4) . . ? C55 As4 Pt2 112.3(4) . . ? C49 As4 Pt2 120.9(4) . . ? C61 As5 C67 106.7(6) . . ? C61 As5 C5 104.5(6) . . ? C67 As5 C5 101.0(6) . . ? C61 As5 Pt3 121.5(4) . . ? C67 As5 Pt3 113.3(4) . . ? C5 As5 Pt3 107.7(4) . . ? C73 As6 C79 103.2(5) . . ? C73 As6 C6 107.2(7) . . ? C79 As6 C6 105.9(6) . . ? C73 As6 Pt3 120.3(4) . . ? C79 As6 Pt3 111.2(4) . . ? C6 As6 Pt3 108.1(4) . . ? C91 As7 C85 104.6(6) . . ? C91 As7 C8 107.0(7) . . ? C85 As7 C8 104.9(6) . . ? C91 As7 Pt4 111.1(4) . . ? C85 As7 Pt4 120.7(4) . . ? C8 As7 Pt4 107.9(4) . . ? C97 As8 C103 105.2(6) . . ? C97 As8 C7 102.8(6) . . ? C103 As8 C7 103.2(6) . . ? C97 As8 Pt4 122.7(5) . . ? C103 As8 Pt4 111.8(5) . . ? C7 As8 Pt4 109.2(4) . . ? Cu1 S1 Pt3 80.98(11) . . ? Cu1 S1 Pt4 81.53(12) . . ? Pt3 S1 Pt4 84.22(12) . . ? Cu1 S2 Pt4 81.25(11) . . ? Cu1 S2 Pt3 80.46(12) . . ? Pt4 S2 Pt3 83.58(11) . . ? Pt1 S3 Pt2 87.00(10) . . ? Pt1 S3 Cu1 76.91(10) . . ? Pt2 S3 Cu1 80.60(10) . . ? Cu1 S4 Pt1 77.69(11) . . ? Cu1 S4 Pt2 81.22(11) . . ? Pt1 S4 Pt2 87.40(10) . . ? C2 C1 As1 108.9(9) . . ? C2 C1 H1A 109.9 . . ? As1 C1 H1A 109.9 . . ? C2 C1 H1B 109.9 . . ? As1 C1 H1B 109.9 . . ? H1A C1 H1B 108.3 . . ? C1 C2 As2 108.9(9) . . ? C1 C2 H2A 109.9 . . ? As2 C2 H2A 109.9 . . ? C1 C2 H2B 109.9 . . ? As2 C2 H2B 109.9 . . ? H2A C2 H2B 108.3 . . ? C4 C3 As3 111.5(10) . . ? C4 C3 H3A 109.3 . . ? As3 C3 H3A 109.3 . . ? C4 C3 H3B 109.3 . . ? As3 C3 H3B 109.3 . . ? H3A C3 H3B 108 . . ? C3 C4 As4 109.0(10) . . ? C3 C4 H4A 109.9 . . ? As4 C4 H4A 109.9 . . ? C3 C4 H4B 109.9 . . ? As4 C4 H4B 109.9 . . ? H4A C4 H4B 108.3 . . ? C6 C5 As5 111.3(10) . . ? C6 C5 H5A 109.4 . . ? As5 C5 H5A 109.4 . . ? C6 C5 H5B 109.4 . . ? As5 C5 H5B 109.4 . . ? H5A C5 H5B 108 . . ? C5 C6 As6 107.1(10) . . ? C5 C6 H6A 110.3 . . ? As6 C6 H6A 110.3 . . ? C5 C6 H6B 110.3 . . ? As6 C6 H6B 110.3 . . ? H6A C6 H6B 108.6 . . ? C8 C7 As8 108.1(9) . . ? C8 C7 H7A 110.1 . . ? As8 C7 H7A 110.1 . . ? C8 C7 H7B 110.1 . . ? As8 C7 H7B 110.1 . . ? H7A C7 H7B 108.4 . . ? C7 C8 As7 111.2(10) . . ? C7 C8 H8A 109.4 . . ? As7 C8 H8A 109.4 . . ? C7 C8 H8B 109.4 . . ? As7 C8 H8B 109.4 . . ? H8A C8 H8B 108 . . ? C10 C9 C14 118.3(14) . . ? C10 C9 As1 118.8(11) . . ? C14 C9 As1 122.9(11) . . ? C9 C10 C11 119.9(14) . . ? C9 C10 H10 120.1 . . ? C11 C10 H10 120.1 . . ? C12 C11 C10 121.0(15) . . ? C12 C11 H11 119.5 . . ? C10 C11 H11 119.5 . . ? C13 C12 C11 118.8(14) . . ? C13 C12 H12 120.6 . . ? C11 C12 H12 120.6 . . ? C12 C13 C14 121.4(14) . . ? C12 C13 H13 119.3 . . ? C14 C13 H13 119.3 . . ? C13 C14 C9 120.6(14) . . ? C13 C14 H14 119.7 . . ? C9 C14 H14 119.7 . . ? C16 C15 C20 121(2) . . ? C16 C15 C24 93(2) . . ? C20 C15 C21 105(2) . . ? C24 C15 C21 111(2) . . ? C16 C15 As1 116.5(17) . . ? C20 C15 As1 122.8(16) . . ? C24 C15 As1 126.0(16) . . ? C21 C15 As1 120.0(14) . . ? C17 C18 C23 103(3) . . ? C23 C18 C22 125(2) . . ? C17 C18 C19 112(3) . . ? C22 C18 C19 103(2) . . ? C17 C18 H18 123.8 . . ? C23 C18 H18 116.5 . . ? C22 C18 H18 118.8 . . ? C19 C18 H18 123.8 . . ? C15 C16 C17 121(3) . . ? C15 C16 H16 119.3 . . ? C17 C16 H16 119.3 . . ? C18 C17 C16 125(4) . . ? C18 C17 H17 117.5 . . ? C16 C17 H17 117.5 . . ? C20 C19 C18 122(3) . . ? C20 C19 H19 119 . . ? C18 C19 H19 119 . . ? C15 C20 C19 118(3) . . ? C15 C20 H20 120.9 . . ? C19 C20 H20 120.9 . . ? C22 C21 C15 125(3) . . ? C22 C21 H21 117.6 . . ? C15 C21 H21 117.6 . . ? C21 C22 C18 114(3) . . ? C21 C22 H22 123.2 . . ? C18 C22 H22 123.2 . . ? C18 C23 C24 121(3) . . ? C18 C23 H23 119.5 . . ? C24 C23 H23 119.5 . . ? C15 C24 C23 123(3) . . ? C15 C24 H24 118.4 . . ? C23 C24 H24 118.4 . . ? C26 C25 C30 122.7(13) . . ? C26 C25 As2 117.9(10) . . ? C30 C25 As2 119.4(11) . . ? C25 C26 C27 117.8(13) . . ? C25 C26 H26 121.1 . . ? C27 C26 H26 121.1 . . ? C28 C27 C26 121.4(14) . . ? C28 C27 H27 119.3 . . ? C26 C27 H27 119.3 . . ? C29 C28 C27 118.9(13) . . ? C29 C28 H28 120.6 . . ? C27 C28 H28 120.6 . . ? C28 C29 C30 123.3(14) . . ? C28 C29 H29 118.4 . . ? C30 C29 H29 118.4 . . ? C29 C30 C25 116.1(14) . . ? C29 C30 H30 122 . . ? C25 C30 H30 122 . . ? C36 C31 C32 120.9(13) . . ? C36 C31 As2 120.2(11) . . ? C32 C31 As2 118.8(11) . . ? C31 C32 C33 119.7(15) . . ? C31 C32 H32 120.1 . . ? C33 C32 H32 120.1 . . ? C34 C33 C32 118.4(16) . . ? C34 C33 H33 120.8 . . ? C32 C33 H33 120.8 . . ? C33 C34 C35 123.3(16) . . ? C33 C34 H34 118.4 . . ? C35 C34 H34 118.4 . . ? C34 C35 C36 116.3(16) . . ? C34 C35 H35 121.8 . . ? C36 C35 H35 121.8 . . ? C31 C36 C35 121.2(15) . . ? C31 C36 H36 119.4 . . ? C35 C36 H36 119.4 . . ? C38 C37 C42 121.3(13) . . ? C38 C37 As3 121.7(10) . . ? C42 C37 As3 116.9(11) . . ? C37 C38 C39 121.0(14) . . ? C37 C38 H38 119.5 . . ? C39 C38 H38 119.5 . . ? C38 C39 C40 118.3(16) . . ? C38 C39 H39 120.8 . . ? C40 C39 H39 120.8 . . ? C39 C40 C41 120.3(15) . . ? C39 C40 H40 119.8 . . ? C41 C40 H40 119.8 . . ? C42 C41 C40 122.4(16) . . ? C42 C41 H41 118.8 . . ? C40 C41 H41 118.8 . . ? C41 C42 C37 116.6(15) . . ? C41 C42 H42 121.7 . . ? C37 C42 H42 121.7 . . ? C48 C43 C44 121.1(19) . . ? C48 C43 As3 118.8(15) . . ? C44 C43 As3 119.4(16) . . ? C43 C44 C45 118(2) . . ? C43 C44 H44 120.8 . . ? C45 C44 H44 120.8 . . ? C46 C45 C44 120(3) . . ? C46 C45 H45 120 . . ? C44 C45 H45 120 . . ? C47 C46 C45 117(3) . . ? C47 C46 H46 121.3 . . ? C45 C46 H46 121.3 . . ? C46 C47 C48 124(3) . . ? C46 C47 H47 117.8 . . ? C48 C47 H47 117.8 . . ? C43 C48 C47 118(3) . . ? C43 C48 H48 121 . . ? C47 C48 H48 121 . . ? C50 C49 C54 120.8(13) . . ? C50 C49 As4 119.8(10) . . ? C54 C49 As4 119.3(10) . . ? C49 C50 C51 119.4(14) . . ? C49 C50 H50 120.3 . . ? C51 C50 H50 120.3 . . ? C52 C51 C50 121.3(13) . . ? C52 C51 H51 119.4 . . ? C50 C51 H51 119.4 . . ? C54 C53 C52 122.1(13) . . ? C54 C53 H53 118.9 . . ? C52 C53 H53 118.9 . . ? C53 C54 C49 118.1(13) . . ? C53 C54 H54 120.9 . . ? C49 C54 H54 120.9 . . ? C64 C63 C62 119.0(19) . . ? C64 C63 H63 120.5 . . ? C62 C63 H63 120.5 . . ? C66 C65 C64 121.9(17) . . ? C66 C65 H65 119 . . ? C64 C65 H65 119 . . ? C51 C52 C53 118.3(13) . . ? C51 C52 H52 120.9 . . ? C53 C52 H52 120.9 . . ? C60 C55 C56 119.0(14) . . ? C60 C55 As4 124.2(11) . . ? C56 C55 As4 116.8(10) . . ? C57 C56 C55 120.0(14) . . ? C57 C56 H56 120 . . ? C55 C56 H56 120 . . ? C56 C57 C58 118.6(13) . . ? C56 C57 H57 120.7 . . ? C58 C57 H57 120.7 . . ? C59 C58 C57 121.1(14) . . ? C59 C58 H58 119.4 . . ? C57 C58 H58 119.4 . . ? C58 C59 C60 119.7(16) . . ? C58 C59 H59 120.2 . . ? C60 C59 H59 120.2 . . ? C55 C60 C59 121.5(15) . . ? C55 C60 H60 119.3 . . ? C59 C60 H60 119.3 . . ? C62 C61 C66 116.5(15) . . ? C62 C61 As5 122.7(12) . . ? C66 C61 As5 120.8(11) . . ? C61 C62 C63 123.1(18) . . ? C61 C62 H62 118.4 . . ? C63 C62 H62 118.4 . . ? C63 C64 C65 119.1(17) . . ? C63 C64 H64 120.4 . . ? C65 C64 H64 120.4 . . ? C65 C66 C61 120.3(15) . . ? C65 C66 H66 119.8 . . ? C61 C66 H66 119.8 . . ? C72 C67 C68 119.2(14) . . ? C72 C67 As5 118.5(11) . . ? C68 C67 As5 122.0(11) . . ? C69 C68 C67 118.8(17) . . ? C69 C68 H68 120.6 . . ? C67 C68 H68 120.6 . . ? C68 C69 C70 122.2(18) . . ? C68 C69 H69 118.9 . . ? C70 C69 H69 118.9 . . ? C69 C70 C71 118.6(17) . . ? C69 C70 H70 120.7 . . ? C71 C70 H70 120.7 . . ? C72 C71 C70 118.7(18) . . ? C72 C71 H71 120.7 . . ? C70 C71 H71 120.7 . . ? C71 C72 C67 122.4(17) . . ? C71 C72 H72 118.8 . . ? C67 C72 H72 118.8 . . ? C78 C73 C74 119.9(14) . . ? C78 C73 As6 118.2(11) . . ? C74 C73 As6 121.8(10) . . ? C75 C74 C73 121.4(14) . . ? C75 C74 H74 119.3 . . ? C73 C74 H74 119.3 . . ? C74 C75 C76 119.1(14) . . ? C74 C75 H75 120.4 . . ? C76 C75 H75 120.4 . . ? C77 C76 C75 121.2(16) . . ? C77 C76 H76 119.4 . . ? C75 C76 H76 119.4 . . ? C76 C77 C78 118.8(15) . . ? C76 C77 H77 120.6 . . ? C78 C77 H77 120.6 . . ? C73 C78 C77 119.5(14) . . ? C73 C78 H78 120.2 . . ? C77 C78 H78 120.2 . . ? C84 C79 C80 119.8(14) . . ? C84 C79 As6 117.8(10) . . ? C80 C79 As6 122.4(11) . . ? C81 C80 C79 118.7(15) . . ? C81 C80 H80 120.6 . . ? C79 C80 H80 120.6 . . ? C82 C81 C80 121.3(16) . . ? C82 C81 H81 119.4 . . ? C80 C81 H81 119.4 . . ? C81 C82 C83 119.8(15) . . ? C81 C82 H82 120.1 . . ? C83 C82 H82 120.1 . . ? C84 C83 C82 118.6(14) . . ? C84 C83 H83 120.7 . . ? C82 C83 H83 120.7 . . ? C83 C84 C79 121.7(14) . . ? C83 C84 H84 119.2 . . ? C79 C84 H84 119.2 . . ? C90 C85 C86 119.3(14) . . ? C90 C85 As7 120.7(10) . . ? C86 C85 As7 119.9(11) . . ? C85 C86 C87 118.8(15) . . ? C85 C86 H86 120.6 . . ? C87 C86 H86 120.6 . . ? C88 C87 C86 119.9(16) . . ? C88 C87 H87 120.1 . . ? C86 C87 H87 120.1 . . ? C87 C88 C89 120.6(16) . . ? C87 C88 H88 119.7 . . ? C89 C88 H88 119.7 . . ? C88 C89 C90 119.7(15) . . ? C88 C89 H89 120.1 . . ? C90 C89 H89 120.1 . . ? C85 C90 C89 121.5(14) . . ? C85 C90 H90 119.3 . . ? C89 C90 H90 119.3 . . ? C92 C91 C96 119.4(14) . . ? C92 C91 As7 123.5(12) . . ? C96 C91 As7 117.1(11) . . ? C91 C92 C93 119.3(16) . . ? C91 C92 H92 120.4 . . ? C93 C92 H92 120.4 . . ? C94 C93 C92 121.9(16) . . ? C94 C93 H93 119 . . ? C92 C93 H93 119 . . ? C93 C94 C95 120.1(16) . . ? C93 C94 H94 120 . . ? C95 C94 H94 120 . . ? C96 C95 C94 119.2(16) . . ? C96 C95 H95 120.4 . . ? C94 C95 H95 120.4 . . ? C95 C96 C91 120.1(14) . . ? C95 C96 H96 120 . . ? C91 C96 H96 120 . . ? C102 C97 C98 118.9(15) . . ? C102 C97 As8 119.9(12) . . ? C98 C97 As8 121.2(11) . . ? C99 C98 C97 118.4(16) . . ? C99 C98 H98 120.8 . . ? C97 C98 H98 120.8 . . ? C100 C99 C98 123.9(17) . . ? C100 C99 H99 118 . . ? C98 C99 H99 118 . . ? C99 C100 C101 117.0(16) . . ? C99 C100 H100 121.5 . . ? C101 C100 H100 121.5 . . ? C102 C101 C100 121.6(15) . . ? C102 C101 H101 119.2 . . ? C100 C101 H101 119.2 . . ? C101 C102 C97 120.0(15) . . ? C101 C102 H102 120 . . ? C97 C102 H102 120 . . ? C108 C103 C104 120.4(15) . . ? C108 C103 As8 120.6(13) . . ? C104 C103 As8 119.1(11) . . ? C105 C104 C103 120.3(15) . . ? C105 C104 H104 119.8 . . ? C103 C104 H104 119.8 . . ? C106 C105 C104 115.9(17) . . ? C106 C105 H105 122 . . ? C104 C105 H105 122 . . ? C107 C106 C105 122.4(18) . . ? C107 C106 H106 118.8 . . ? C105 C106 H106 118.8 . . ? C108 C107 C106 120.9(17) . . ? C108 C107 H107 119.6 . . ? C106 C107 H107 119.6 . . ? C107 C108 C103 119.9(17) . . ? C107 C108 H108 120 . . ? C103 C108 H108 120 . . ? F12 B10 F11 111.3(19) . . ? F12 B10 F13 112.3(18) . . ? F11 B10 F13 108.9(17) . . ? F12 B10 F14 103.0(18) . . ? F11 B10 F14 109.2(18) . . ? F13 B10 F14 112.0(19) . . ? F22 B20 F21 110(2) . . ? F22 B20 F23 110(2) . . ? F21 B20 F23 110.5(18) . . ? F22 B20 F24 103(2) . . ? F21 B20 F24 115.2(19) . . ? F23 B20 F24 108(2) . . ? F22B B20B F24B 101(2) . . ? F22B B20B F21B 108(3) . . ? F24B B20B F21B 117(3) . . ? F22B B20B F23B 110(2) . . ? F24B B20B F23B 113(3) . . ? F21B B20B F23B 108(2) . . ? F22C B20C F21C 112(3) . . ? F22C B20C F24C 99(2) . . ? F21C B20C F24C 115(3) . . ? F22C B20C F23C 111(3) . . ? F21C B20C F23C 110(2) . . ? F24C B20C F23C 110(3) . . ? C501 O500 H500 109.5 . . ? C502 C501 O500 135(3) . . ? C502 C501 H50A 103.4 . . ? O500 C501 H50A 103.4 . . ? C502 C501 H50B 103.4 . . ? O500 C501 H50B 103.4 . . ? H50A C501 H50B 105.2 . . ? C501 C502 H50C 109.5 . . ? C501 C502 H50D 109.5 . . ? H50C C502 H50D 109.5 . . ? C501 C502 H50E 109.5 . . ? H50C C502 H50E 109.5 . . ? H50D C502 H50E 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S1 Cu1 Pt1 S4 34.0(3) . . . . ? S2 Cu1 Pt1 S4 148.40(15) . . . . ? S3 Cu1 Pt1 S4 -113.64(16) . . . . ? Pt3 Cu1 Pt1 S4 -175.8(2) . . . . ? Pt2 Cu1 Pt1 S4 -56.83(11) . . . . ? Pt4 Cu1 Pt1 S4 94.33(12) . . . . ? S4 Cu1 Pt1 S3 113.64(16) . . . . ? S1 Cu1 Pt1 S3 147.6(3) . . . . ? S2 Cu1 Pt1 S3 -97.96(14) . . . . ? Pt3 Cu1 Pt1 S3 -62.15(16) . . . . ? Pt2 Cu1 Pt1 S3 56.81(11) . . . . ? Pt4 Cu1 Pt1 S3 -152.04(13) . . . . ? S4 Cu1 Pt1 As1 -61.44(13) . . . . ? S1 Cu1 Pt1 As1 -27.5(3) . . . . ? S2 Cu1 Pt1 As1 86.96(11) . . . . ? S3 Cu1 Pt1 As1 -175.07(12) . . . . ? Pt3 Cu1 Pt1 As1 122.78(13) . . . . ? Pt2 Cu1 Pt1 As1 -118.26(6) . . . . ? Pt4 Cu1 Pt1 As1 32.89(9) . . . . ? S4 Cu1 Pt1 As2 -177.32(12) . . . . ? S1 Cu1 Pt1 As2 -143.4(3) . . . . ? S2 Cu1 Pt1 As2 -28.92(12) . . . . ? S3 Cu1 Pt1 As2 69.04(12) . . . . ? Pt3 Cu1 Pt1 As2 6.89(17) . . . . ? Pt2 Cu1 Pt1 As2 125.85(5) . . . . ? Pt4 Cu1 Pt1 As2 -83.00(7) . . . . ? S4 Cu1 Pt1 Pt2 56.83(11) . . . . ? S1 Cu1 Pt1 Pt2 90.8(3) . . . . ? S2 Cu1 Pt1 Pt2 -154.77(11) . . . . ? S3 Cu1 Pt1 Pt2 -56.81(11) . . . . ? Pt3 Cu1 Pt1 Pt2 -118.96(15) . . . . ? Pt4 Cu1 Pt1 Pt2 151.15(7) . . . . ? S1 Cu1 Pt2 S4 -93.75(15) . . . . ? S2 Cu1 Pt2 S4 142.8(3) . . . . ? S3 Cu1 Pt2 S4 117.92(16) . . . . ? Pt1 Cu1 Pt2 S4 58.83(11) . . . . ? Pt3 Cu1 Pt2 S4 -149.11(13) . . . . ? Pt4 Cu1 Pt2 S4 -52.94(16) . . . . ? S4 Cu1 Pt2 S3 -117.92(16) . . . . ? S1 Cu1 Pt2 S3 148.33(15) . . . . ? S2 Cu1 Pt2 S3 24.8(3) . . . . ? Pt1 Cu1 Pt2 S3 -59.10(11) . . . . ? Pt3 Cu1 Pt2 S3 92.96(12) . . . . ? Pt4 Cu1 Pt2 S3 -170.86(19) . . . . ? S4 Cu1 Pt2 As3 64.62(12) . . . . ? S1 Cu1 Pt2 As3 -29.13(12) . . . . ? S2 Cu1 Pt2 As3 -152.6(3) . . . . ? S3 Cu1 Pt2 As3 -177.46(12) . . . . ? Pt1 Cu1 Pt2 As3 123.45(5) . . . . ? Pt3 Cu1 Pt2 As3 -84.49(7) . . . . ? Pt4 Cu1 Pt2 As3 11.68(16) . . . . ? S4 Cu1 Pt2 As4 -179.11(12) . . . . ? S1 Cu1 Pt2 As4 87.14(11) . . . . ? S2 Cu1 Pt2 As4 -36.3(3) . . . . ? S3 Cu1 Pt2 As4 -61.19(12) . . . . ? Pt1 Cu1 Pt2 As4 -120.29(6) . . . . ? Pt3 Cu1 Pt2 As4 31.77(9) . . . . ? Pt4 Cu1 Pt2 As4 127.95(13) . . . . ? S4 Cu1 Pt2 Pt1 -58.83(11) . . . . ? S1 Cu1 Pt2 Pt1 -152.57(11) . . . . ? S2 Cu1 Pt2 Pt1 83.9(3) . . . . ? S3 Cu1 Pt2 Pt1 59.10(11) . . . . ? Pt3 Cu1 Pt2 Pt1 152.06(7) . . . . ? Pt4 Cu1 Pt2 Pt1 -111.77(14) . . . . ? S3 Pt1 Pt2 S4 -128.67(16) . . . . ? As1 Pt1 Pt2 S4 55.01(12) . . . . ? As2 Pt1 Pt2 S4 -172.14(13) . . . . ? Cu1 Pt1 Pt2 S4 -63.95(12) . . . . ? S4 Pt1 Pt2 S3 128.67(16) . . . . ? As1 Pt1 Pt2 S3 -176.32(12) . . . . ? As2 Pt1 Pt2 S3 -43.47(12) . . . . ? Cu1 Pt1 Pt2 S3 64.73(11) . . . . ? S4 Pt1 Pt2 As3 -41.19(12) . . . . ? S3 Pt1 Pt2 As3 -169.87(12) . . . . ? As1 Pt1 Pt2 As3 13.82(8) . . . . ? As2 Pt1 Pt2 As3 146.67(7) . . . . ? Cu1 Pt1 Pt2 As3 -105.14(6) . . . . ? S4 Pt1 Pt2 As4 -178.74(13) . . . . ? S3 Pt1 Pt2 As4 52.59(12) . . . . ? As1 Pt1 Pt2 As4 -123.73(7) . . . . ? As2 Pt1 Pt2 As4 9.12(8) . . . . ? Cu1 Pt1 Pt2 As4 117.32(6) . . . . ? S4 Pt1 Pt2 Cu1 63.95(12) . . . . ? S3 Pt1 Pt2 Cu1 -64.73(11) . . . . ? As1 Pt1 Pt2 Cu1 118.96(6) . . . . ? As2 Pt1 Pt2 Cu1 -108.19(6) . . . . ? S4 Cu1 Pt3 S1 23.9(3) . . . . ? S2 Cu1 Pt3 S1 -118.03(16) . . . . ? S3 Cu1 Pt3 S1 147.24(17) . . . . ? Pt1 Cu1 Pt3 S1 -163.9(2) . . . . ? Pt2 Cu1 Pt3 S1 91.17(13) . . . . ? Pt4 Cu1 Pt3 S1 -58.90(12) . . . . ? S4 Cu1 Pt3 S2 141.9(3) . . . . ? S1 Cu1 Pt3 S2 118.03(16) . . . . ? S3 Cu1 Pt3 S2 -94.73(15) . . . . ? Pt1 Cu1 Pt3 S2 -45.86(16) . . . . ? Pt2 Cu1 Pt3 S2 -150.81(13) . . . . ? Pt4 Cu1 Pt3 S2 59.12(11) . . . . ? S4 Cu1 Pt3 As6 -155.1(2) . . . . ? S1 Cu1 Pt3 As6 -178.99(13) . . . . ? S2 Cu1 Pt3 As6 62.98(12) . . . . ? S3 Cu1 Pt3 As6 -31.75(13) . . . . ? Pt1 Cu1 Pt3 As6 17.12(17) . . . . ? Pt2 Cu1 Pt3 As6 -87.83(8) . . . . ? Pt4 Cu1 Pt3 As6 122.10(6) . . . . ? S4 Cu1 Pt3 As5 -33.9(3) . . . . ? S1 Cu1 Pt3 As5 -57.75(13) . . . . ? S2 Cu1 Pt3 As5 -175.78(11) . . . . ? S3 Cu1 Pt3 As5 89.49(12) . . . . ? Pt1 Cu1 Pt3 As5 138.37(13) . . . . ? Pt2 Cu1 Pt3 As5 33.41(9) . . . . ? Pt4 Cu1 Pt3 As5 -116.66(6) . . . . ? S4 Cu1 Pt3 Pt4 82.8(3) . . . . ? S1 Cu1 Pt3 Pt4 58.90(12) . . . . ? S2 Cu1 Pt3 Pt4 -59.12(11) . . . . ? S3 Cu1 Pt3 Pt4 -153.85(12) . . . . ? Pt1 Cu1 Pt3 Pt4 -104.98(15) . . . . ? Pt2 Cu1 Pt3 Pt4 150.07(7) . . . . ? S4 Cu1 Pt4 S1 -93.81(15) . . . . ? S2 Cu1 Pt4 S1 118.98(16) . . . . ? S3 Cu1 Pt4 S1 144.6(3) . . . . ? Pt1 Cu1 Pt4 S1 -150.79(13) . . . . ? Pt3 Cu1 Pt4 S1 59.18(11) . . . . ? Pt2 Cu1 Pt4 S1 -52.78(16) . . . . ? S4 Cu1 Pt4 S2 147.21(16) . . . . ? S1 Cu1 Pt4 S2 -118.98(16) . . . . ? S3 Cu1 Pt4 S2 25.6(3) . . . . ? Pt1 Cu1 Pt4 S2 90.23(13) . . . . ? Pt3 Cu1 Pt4 S2 -59.80(11) . . . . ? Pt2 Cu1 Pt4 S2 -171.76(19) . . . . ? S4 Cu1 Pt4 As7 -33.13(13) . . . . ? S1 Cu1 Pt4 As7 60.68(12) . . . . ? S2 Cu1 Pt4 As7 179.66(12) . . . . ? S3 Cu1 Pt4 As7 -154.7(2) . . . . ? Pt1 Cu1 Pt4 As7 -90.11(8) . . . . ? Pt3 Cu1 Pt4 As7 119.86(6) . . . . ? Pt2 Cu1 Pt4 As7 7.90(16) . . . . ? S4 Cu1 Pt4 As8 90.52(12) . . . . ? S1 Cu1 Pt4 As8 -175.66(12) . . . . ? S2 Cu1 Pt4 As8 -56.69(13) . . . . ? S3 Cu1 Pt4 As8 -31.1(3) . . . . ? Pt1 Cu1 Pt4 As8 33.54(10) . . . . ? Pt3 Cu1 Pt4 As8 -116.49(6) . . . . ? Pt2 Cu1 Pt4 As8 131.55(13) . . . . ? S4 Cu1 Pt4 Pt3 -152.99(12) . . . . ? S1 Cu1 Pt4 Pt3 -59.18(11) . . . . ? S2 Cu1 Pt4 Pt3 59.80(11) . . . . ? S3 Cu1 Pt4 Pt3 85.4(2) . . . . ? Pt1 Cu1 Pt4 Pt3 150.03(7) . . . . ? Pt2 Cu1 Pt4 Pt3 -111.96(14) . . . . ? S2 Pt3 Pt4 S1 -122.28(16) . . . . ? As6 Pt3 Pt4 S1 -173.99(12) . . . . ? As5 Pt3 Pt4 S1 60.31(12) . . . . ? Cu1 Pt3 Pt4 S1 -61.14(11) . . . . ? S1 Pt3 Pt4 S2 122.28(16) . . . . ? As6 Pt3 Pt4 S2 -51.71(13) . . . . ? As5 Pt3 Pt4 S2 -177.41(13) . . . . ? Cu1 Pt3 Pt4 S2 61.14(12) . . . . ? S1 Pt3 Pt4 As7 -50.53(12) . . . . ? S2 Pt3 Pt4 As7 -172.81(13) . . . . ? As6 Pt3 Pt4 As7 135.48(7) . . . . ? As5 Pt3 Pt4 As7 9.78(8) . . . . ? Cu1 Pt3 Pt4 As7 -111.66(7) . . . . ? S1 Pt3 Pt4 As8 -174.63(12) . . . . ? S2 Pt3 Pt4 As8 63.08(13) . . . . ? As6 Pt3 Pt4 As8 11.37(8) . . . . ? As5 Pt3 Pt4 As8 -114.33(7) . . . . ? Cu1 Pt3 Pt4 As8 124.23(6) . . . . ? S1 Pt3 Pt4 Cu1 61.14(11) . . . . ? S2 Pt3 Pt4 Cu1 -61.14(12) . . . . ? As6 Pt3 Pt4 Cu1 -112.86(6) . . . . ? As5 Pt3 Pt4 Cu1 121.45(6) . . . . ? S4 Pt1 As1 C9 -70.7(5) . . . . ? As2 Pt1 As1 C9 104.1(5) . . . . ? Cu1 Pt1 As1 C9 -27.1(5) . . . . ? Pt2 Pt1 As1 C9 -107.5(4) . . . . ? S4 Pt1 As1 C15 57.6(5) . . . . ? As2 Pt1 As1 C15 -127.6(5) . . . . ? Cu1 Pt1 As1 C15 101.2(5) . . . . ? Pt2 Pt1 As1 C15 20.8(5) . . . . ? S4 Pt1 As1 C1 172.5(4) . . . . ? As2 Pt1 As1 C1 -12.7(4) . . . . ? Cu1 Pt1 As1 C1 -143.9(4) . . . . ? Pt2 Pt1 As1 C1 135.7(4) . . . . ? S3 Pt1 As2 C31 57.1(5) . . . . ? As1 Pt1 As2 C31 -127.0(5) . . . . ? Cu1 Pt1 As2 C31 9.6(5) . . . . ? Pt2 Pt1 As2 C31 87.3(5) . . . . ? S3 Pt1 As2 C2 173.6(4) . . . . ? As1 Pt1 As2 C2 -10.5(4) . . . . ? Cu1 Pt1 As2 C2 126.1(4) . . . . ? Pt2 Pt1 As2 C2 -156.2(4) . . . . ? S3 Pt1 As2 C25 -69.9(4) . . . . ? As1 Pt1 As2 C25 106.0(4) . . . . ? Cu1 Pt1 As2 C25 -117.4(4) . . . . ? Pt2 Pt1 As2 C25 -39.7(4) . . . . ? S4 Pt2 As3 C3 173.1(5) . . . . ? As4 Pt2 As3 C3 -7.9(5) . . . . ? Cu1 Pt2 As3 C3 129.8(5) . . . . ? Pt1 Pt2 As3 C3 -158.5(5) . . . . ? S4 Pt2 As3 C37 56.5(5) . . . . ? As4 Pt2 As3 C37 -124.6(5) . . . . ? Cu1 Pt2 As3 C37 13.1(5) . . . . ? Pt1 Pt2 As3 C37 84.9(5) . . . . ? S4 Pt2 As3 C43 -64.7(6) . . . . ? As4 Pt2 As3 C43 114.3(6) . . . . ? Cu1 Pt2 As3 C43 -108.0(6) . . . . ? Pt1 Pt2 As3 C43 -36.3(6) . . . . ? S3 Pt2 As4 C4 172.4(5) . . . . ? As3 Pt2 As4 C4 -13.9(5) . . . . ? Cu1 Pt2 As4 C4 -145.0(5) . . . . ? Pt1 Pt2 As4 C4 136.8(5) . . . . ? S3 Pt2 As4 C55 -74.0(4) . . . . ? As3 Pt2 As4 C55 99.7(4) . . . . ? Cu1 Pt2 As4 C55 -31.4(4) . . . . ? Pt1 Pt2 As4 C55 -109.6(4) . . . . ? S3 Pt2 As4 C49 51.8(4) . . . . ? As3 Pt2 As4 C49 -134.5(4) . . . . ? Cu1 Pt2 As4 C49 94.4(4) . . . . ? Pt1 Pt2 As4 C49 16.2(4) . . . . ? S1 Pt3 As5 C61 -50.1(5) . . . . ? As6 Pt3 As5 C61 126.5(5) . . . . ? Cu1 Pt3 As5 C61 -9.7(5) . . . . ? Pt4 Pt3 As5 C61 -90.8(5) . . . . ? S1 Pt3 As5 C67 78.9(4) . . . . ? As6 Pt3 As5 C67 -104.5(4) . . . . ? Cu1 Pt3 As5 C67 119.3(4) . . . . ? Pt4 Pt3 As5 C67 38.3(4) . . . . ? S1 Pt3 As5 C5 -170.4(5) . . . . ? As6 Pt3 As5 C5 6.2(5) . . . . ? Cu1 Pt3 As5 C5 -129.9(5) . . . . ? Pt4 Pt3 As5 C5 149.0(5) . . . . ? S2 Pt3 As6 C73 -36.5(5) . . . . ? As5 Pt3 As6 C73 140.1(5) . . . . ? Cu1 Pt3 As6 C73 -79.5(5) . . . . ? Pt4 Pt3 As6 C73 -0.5(5) . . . . ? S2 Pt3 As6 C79 84.1(5) . . . . ? As5 Pt3 As6 C79 -99.3(4) . . . . ? Cu1 Pt3 As6 C79 41.2(5) . . . . ? Pt4 Pt3 As6 C79 120.1(4) . . . . ? S2 Pt3 As6 C6 -160.0(5) . . . . ? As5 Pt3 As6 C6 16.6(5) . . . . ? Cu1 Pt3 As6 C6 157.1(5) . . . . ? Pt4 Pt3 As6 C6 -124.0(5) . . . . ? S1 Pt4 As7 C91 83.7(5) . . . . ? As8 Pt4 As7 C91 -101.2(5) . . . . ? Cu1 Pt4 As7 C91 42.3(5) . . . . ? Pt3 Pt4 As7 C91 118.7(5) . . . . ? S1 Pt4 As7 C85 -39.1(5) . . . . ? As8 Pt4 As7 C85 136.0(5) . . . . ? Cu1 Pt4 As7 C85 -80.5(5) . . . . ? Pt3 Pt4 As7 C85 -4.1(5) . . . . ? S1 Pt4 As7 C8 -159.4(5) . . . . ? As8 Pt4 As7 C8 15.8(5) . . . . ? Cu1 Pt4 As7 C8 159.3(5) . . . . ? Pt3 Pt4 As7 C8 -124.4(5) . . . . ? S2 Pt4 As8 C97 -50.8(5) . . . . ? As7 Pt4 As8 C97 126.1(5) . . . . ? Cu1 Pt4 As8 C97 -10.9(5) . . . . ? Pt3 Pt4 As8 C97 -93.2(5) . . . . ? S2 Pt4 As8 C103 75.6(4) . . . . ? As7 Pt4 As8 C103 -107.6(4) . . . . ? Cu1 Pt4 As8 C103 115.4(4) . . . . ? Pt3 Pt4 As8 C103 33.2(4) . . . . ? S2 Pt4 As8 C7 -170.9(5) . . . . ? As7 Pt4 As8 C7 6.0(5) . . . . ? Cu1 Pt4 As8 C7 -131.0(5) . . . . ? Pt3 Pt4 As8 C7 146.7(4) . . . . ? S4 Cu1 S1 Pt3 -169.66(12) . . . . ? S2 Cu1 S1 Pt3 43.15(11) . . . . ? S3 Cu1 S1 Pt3 -68.4(3) . . . . ? Pt1 Cu1 S1 Pt3 163.3(2) . . . . ? Pt2 Cu1 S1 Pt3 -117.00(8) . . . . ? Pt4 Cu1 S1 Pt3 85.44(10) . . . . ? S4 Cu1 S1 Pt4 104.89(13) . . . . ? S2 Cu1 S1 Pt4 -42.30(11) . . . . ? S3 Cu1 S1 Pt4 -153.9(2) . . . . ? Pt1 Cu1 S1 Pt4 77.8(3) . . . . ? Pt3 Cu1 S1 Pt4 -85.44(10) . . . . ? Pt2 Cu1 S1 Pt4 157.55(7) . . . . ? S2 Pt3 S1 Cu1 -42.74(12) . . . . ? As5 Pt3 S1 Cu1 140.68(9) . . . . ? Pt4 Pt3 S1 Cu1 -82.31(11) . . . . ? S2 Pt3 S1 Pt4 39.57(11) . . . . ? As5 Pt3 S1 Pt4 -137.01(8) . . . . ? Cu1 Pt3 S1 Pt4 82.31(11) . . . . ? S2 Pt4 S1 Cu1 42.03(11) . . . . ? As7 Pt4 S1 Cu1 -134.44(8) . . . . ? Pt3 Pt4 S1 Cu1 81.70(10) . . . . ? S2 Pt4 S1 Pt3 -39.68(11) . . . . ? As7 Pt4 S1 Pt3 143.85(8) . . . . ? Cu1 Pt4 S1 Pt3 -81.70(10) . . . . ? S4 Cu1 S2 Pt4 -66.5(2) . . . . ? S1 Cu1 S2 Pt4 42.14(11) . . . . ? S3 Cu1 S2 Pt4 -169.37(11) . . . . ? Pt1 Cu1 S2 Pt4 -114.79(8) . . . . ? Pt3 Cu1 S2 Pt4 84.90(10) . . . . ? Pt2 Cu1 S2 Pt4 170.9(2) . . . . ? S4 Cu1 S2 Pt3 -151.4(2) . . . . ? S1 Cu1 S2 Pt3 -42.76(10) . . . . ? S3 Cu1 S2 Pt3 105.73(12) . . . . ? Pt1 Cu1 S2 Pt3 160.31(7) . . . . ? Pt2 Cu1 S2 Pt3 86.0(3) . . . . ? Pt4 Cu1 S2 Pt3 -84.90(10) . . . . ? S1 Pt4 S2 Cu1 -41.97(11) . . . . ? As8 Pt4 S2 Cu1 142.89(8) . . . . ? Pt3 Pt4 S2 Cu1 -81.29(11) . . . . ? S1 Pt4 S2 Pt3 39.32(11) . . . . ? As8 Pt4 S2 Pt3 -135.82(8) . . . . ? Cu1 Pt4 S2 Pt3 81.29(11) . . . . ? S1 Pt3 S2 Cu1 42.72(11) . . . . ? As6 Pt3 S2 Cu1 -133.69(8) . . . . ? Pt4 Pt3 S2 Cu1 82.17(10) . . . . ? S1 Pt3 S2 Pt4 -39.45(11) . . . . ? As6 Pt3 S2 Pt4 144.15(8) . . . . ? Cu1 Pt3 S2 Pt4 -82.17(10) . . . . ? S4 Pt1 S3 Pt2 -34.92(11) . . . . ? As2 Pt1 S3 Pt2 150.51(8) . . . . ? Cu1 Pt1 S3 Pt2 -81.05(9) . . . . ? S4 Pt1 S3 Cu1 46.13(11) . . . . ? As2 Pt1 S3 Cu1 -128.45(8) . . . . ? Pt2 Pt1 S3 Cu1 81.05(9) . . . . ? S4 Pt2 S3 Pt1 34.68(11) . . . . ? As4 Pt2 S3 Pt1 -144.28(8) . . . . ? Cu1 Pt2 S3 Pt1 77.22(9) . . . . ? S4 Pt2 S3 Cu1 -42.54(11) . . . . ? As4 Pt2 S3 Cu1 138.50(8) . . . . ? Pt1 Pt2 S3 Cu1 -77.22(9) . . . . ? S4 Cu1 S3 Pt1 -46.18(11) . . . . ? S1 Cu1 S3 Pt1 -154.7(2) . . . . ? S2 Cu1 S3 Pt1 101.19(12) . . . . ? Pt3 Cu1 S3 Pt1 154.80(7) . . . . ? Pt2 Cu1 S3 Pt1 -89.08(9) . . . . ? Pt4 Cu1 S3 Pt1 80.9(3) . . . . ? S4 Cu1 S3 Pt2 42.90(11) . . . . ? S1 Cu1 S3 Pt2 -65.6(3) . . . . ? S2 Cu1 S3 Pt2 -169.72(12) . . . . ? Pt1 Cu1 S3 Pt2 89.08(9) . . . . ? Pt3 Cu1 S3 Pt2 -116.11(8) . . . . ? Pt4 Cu1 S3 Pt2 170.0(2) . . . . ? S1 Cu1 S4 Pt1 -165.59(12) . . . . ? S2 Cu1 S4 Pt1 -64.3(2) . . . . ? S3 Cu1 S4 Pt1 46.35(11) . . . . ? Pt3 Cu1 S4 Pt1 175.6(2) . . . . ? Pt2 Cu1 S4 Pt1 89.25(9) . . . . ? Pt4 Cu1 S4 Pt1 -113.22(8) . . . . ? S1 Cu1 S4 Pt2 105.16(13) . . . . ? S2 Cu1 S4 Pt2 -153.5(2) . . . . ? S3 Cu1 S4 Pt2 -42.89(11) . . . . ? Pt1 Cu1 S4 Pt2 -89.25(9) . . . . ? Pt3 Cu1 S4 Pt2 86.4(2) . . . . ? Pt4 Cu1 S4 Pt2 157.54(7) . . . . ? S3 Pt1 S4 Cu1 -46.61(11) . . . . ? As1 Pt1 S4 Cu1 137.66(8) . . . . ? Pt2 Pt1 S4 Cu1 -81.57(10) . . . . ? S3 Pt1 S4 Pt2 34.97(11) . . . . ? As1 Pt1 S4 Pt2 -140.77(8) . . . . ? Cu1 Pt1 S4 Pt2 81.57(10) . . . . ? S3 Pt2 S4 Cu1 43.03(11) . . . . ? As3 Pt2 S4 Cu1 -130.63(8) . . . . ? Pt1 Pt2 S4 Cu1 77.94(10) . . . . ? S3 Pt2 S4 Pt1 -34.90(11) . . . . ? As3 Pt2 S4 Pt1 151.43(8) . . . . ? Cu1 Pt2 S4 Pt1 -77.94(10) . . . . ? C9 As1 C1 C2 -83.7(10) . . . . ? C15 As1 C1 C2 166.7(9) . . . . ? Pt1 As1 C1 C2 40.5(10) . . . . ? As1 C1 C2 As2 -49.5(10) . . . . ? C31 As2 C2 C1 165.7(9) . . . . ? C25 As2 C2 C1 -84.1(9) . . . . ? Pt1 As2 C2 C1 38.5(9) . . . . ? C37 As3 C3 C4 160.8(10) . . . . ? C43 As3 C3 C4 -91.7(11) . . . . ? Pt2 As3 C3 C4 36.2(11) . . . . ? As3 C3 C4 As4 -48.6(12) . . . . ? C55 As4 C4 C3 -79.0(11) . . . . ? C49 As4 C4 C3 170.3(10) . . . . ? Pt2 As4 C4 C3 40.2(11) . . . . ? C61 As5 C5 C6 -166.1(10) . . . . ? C67 As5 C5 C6 83.3(11) . . . . ? Pt3 As5 C5 C6 -35.7(11) . . . . ? As5 C5 C6 As6 49.1(11) . . . . ? C73 As6 C6 C5 -173.6(9) . . . . ? C79 As6 C6 C5 76.7(10) . . . . ? Pt3 As6 C6 C5 -42.6(10) . . . . ? C97 As8 C7 C8 -164.1(10) . . . . ? C103 As8 C7 C8 86.7(11) . . . . ? Pt4 As8 C7 C8 -32.4(11) . . . . ? As8 C7 C8 As7 46.5(12) . . . . ? C91 As7 C8 C7 77.7(11) . . . . ? C85 As7 C8 C7 -171.7(9) . . . . ? Pt4 As7 C8 C7 -41.9(11) . . . . ? C15 As1 C9 C10 -113.2(12) . . . . ? C1 As1 C9 C10 140.4(12) . . . . ? Pt1 As1 C9 C10 21.5(13) . . . . ? C15 As1 C9 C14 67.5(12) . . . . ? C1 As1 C9 C14 -38.8(12) . . . . ? Pt1 As1 C9 C14 -157.8(10) . . . . ? C14 C9 C10 C11 -2(2) . . . . ? As1 C9 C10 C11 178.4(12) . . . . ? C9 C10 C11 C12 3(3) . . . . ? C10 C11 C12 C13 -1(2) . . . . ? C11 C12 C13 C14 -1(2) . . . . ? C12 C13 C14 C9 2(2) . . . . ? C10 C9 C14 C13 0(2) . . . . ? As1 C9 C14 C13 179.4(11) . . . . ? C9 As1 C15 C16 -176.7(19) . . . . ? C1 As1 C15 C16 -68(2) . . . . ? Pt1 As1 C15 C16 50(2) . . . . ? C9 As1 C15 C20 2.3(19) . . . . ? C1 As1 C15 C20 110.8(19) . . . . ? Pt1 As1 C15 C20 -130.6(18) . . . . ? C9 As1 C15 C24 -61.1(19) . . . . ? C1 As1 C15 C24 47.5(19) . . . . ? Pt1 As1 C15 C24 166.1(17) . . . . ? C9 As1 C15 C21 139.0(16) . . . . ? C1 As1 C15 C21 -112.4(17) . . . . ? Pt1 As1 C15 C21 6.2(18) . . . . ? C20 C15 C16 C17 -2(5) . . . . ? C24 C15 C16 C17 44(4) . . . . ? C21 C15 C16 C17 -77(4) . . . . ? As1 C15 C16 C17 177(3) . . . . ? C23 C18 C17 C16 -41(5) . . . . ? C22 C18 C17 C16 88(5) . . . . ? C19 C18 C17 C16 4(5) . . . . ? C15 C16 C17 C18 -3(6) . . . . ? C17 C18 C19 C20 -1(5) . . . . ? C23 C18 C19 C20 85(4) . . . . ? C22 C18 C19 C20 -42(4) . . . . ? C16 C15 C20 C19 5(4) . . . . ? C24 C15 C20 C19 -61(3) . . . . ? C21 C15 C20 C19 44(4) . . . . ? As1 C15 C20 C19 -174(2) . . . . ? C18 C19 C20 C15 -4(5) . . . . ? C16 C15 C21 C22 76(4) . . . . ? C20 C15 C21 C22 -45(4) . . . . ? C24 C15 C21 C22 9(4) . . . . ? As1 C15 C21 C22 172(3) . . . . ? C15 C21 C22 C18 -2(5) . . . . ? C17 C18 C22 C21 -69(4) . . . . ? C23 C18 C22 C21 -2(4) . . . . ? C19 C18 C22 C21 40(4) . . . . ? C17 C18 C23 C24 35(4) . . . . ? C22 C18 C23 C24 -2(4) . . . . ? C19 C18 C23 C24 -74(4) . . . . ? C16 C15 C24 C23 -49(3) . . . . ? C20 C15 C24 C23 79(3) . . . . ? C21 C15 C24 C23 -14(4) . . . . ? As1 C15 C24 C23 -175(2) . . . . ? C18 C23 C24 C15 11(5) . . . . ? C31 As2 C25 C26 -129.0(11) . . . . ? C2 As2 C25 C26 123.0(10) . . . . ? Pt1 As2 C25 C26 4.9(11) . . . . ? C31 As2 C25 C30 52.9(11) . . . . ? C2 As2 C25 C30 -55.0(11) . . . . ? Pt1 As2 C25 C30 -173.1(9) . . . . ? C30 C25 C26 C27 0(2) . . . . ? As2 C25 C26 C27 -178.0(9) . . . . ? C25 C26 C27 C28 0(2) . . . . ? C26 C27 C28 C29 -1(2) . . . . ? C27 C28 C29 C30 2(2) . . . . ? C28 C29 C30 C25 -2(2) . . . . ? C26 C25 C30 C29 1(2) . . . . ? As2 C25 C30 C29 178.9(10) . . . . ? C2 As2 C31 C36 31.5(12) . . . . ? C25 As2 C31 C36 -78.2(12) . . . . ? Pt1 As2 C31 C36 150.7(10) . . . . ? C2 As2 C31 C32 -145.4(11) . . . . ? C25 As2 C31 C32 104.9(12) . . . . ? Pt1 As2 C31 C32 -26.2(13) . . . . ? C36 C31 C32 C33 2(2) . . . . ? As2 C31 C32 C33 178.5(12) . . . . ? C31 C32 C33 C34 -2(2) . . . . ? C32 C33 C34 C35 3(3) . . . . ? C33 C34 C35 C36 -4(2) . . . . ? C32 C31 C36 C35 -2(2) . . . . ? As2 C31 C36 C35 -178.8(10) . . . . ? C34 C35 C36 C31 3(2) . . . . ? C3 As3 C37 C38 -126.2(12) . . . . ? C43 As3 C37 C38 121.4(13) . . . . ? Pt2 As3 C37 C38 -7.9(13) . . . . ? C3 As3 C37 C42 49.6(12) . . . . ? C43 As3 C37 C42 -62.8(13) . . . . ? Pt2 As3 C37 C42 167.9(9) . . . . ? C42 C37 C38 C39 1(2) . . . . ? As3 C37 C38 C39 177.1(11) . . . . ? C37 C38 C39 C40 -2(2) . . . . ? C38 C39 C40 C41 3(3) . . . . ? C39 C40 C41 C42 -3(3) . . . . ? C40 C41 C42 C37 2(2) . . . . ? C38 C37 C42 C41 -2(2) . . . . ? As3 C37 C42 C41 -177.5(11) . . . . ? C3 As3 C43 C48 -177.9(19) . . . . ? C37 As3 C43 C48 -68(2) . . . . ? Pt2 As3 C43 C48 60(2) . . . . ? C3 As3 C43 C44 -7.1(16) . . . . ? C37 As3 C43 C44 102.3(15) . . . . ? Pt2 As3 C43 C44 -128.9(14) . . . . ? C48 C43 C44 C45 -4(3) . . . . ? As3 C43 C44 C45 -174.3(17) . . . . ? C43 C44 C45 C46 2(4) . . . . ? C44 C45 C46 C47 4(5) . . . . ? C45 C46 C47 C48 -9(5) . . . . ? C44 C43 C48 C47 -1(4) . . . . ? As3 C43 C48 C47 170(2) . . . . ? C46 C47 C48 C43 7(5) . . . . ? C4 As4 C49 C50 -175.2(11) . . . . ? C55 As4 C49 C50 75.5(12) . . . . ? Pt2 As4 C49 C50 -53.3(12) . . . . ? C4 As4 C49 C54 6.9(12) . . . . ? C55 As4 C49 C54 -102.5(11) . . . . ? Pt2 As4 C49 C54 128.7(10) . . . . ? C54 C49 C50 C51 -2(2) . . . . ? As4 C49 C50 C51 -179.7(10) . . . . ? C49 C50 C51 C52 3(2) . . . . ? C52 C53 C54 C49 -1(2) . . . . ? C50 C49 C54 C53 1(2) . . . . ? As4 C49 C54 C53 178.8(9) . . . . ? C50 C51 C52 C53 -2(2) . . . . ? C54 C53 C52 C51 2(2) . . . . ? C4 As4 C55 C60 -22.7(13) . . . . ? C49 As4 C55 C60 87.6(13) . . . . ? Pt2 As4 C55 C60 -138.7(11) . . . . ? C4 As4 C55 C56 155.9(10) . . . . ? C49 As4 C55 C56 -93.8(10) . . . . ? Pt2 As4 C55 C56 39.9(11) . . . . ? C60 C55 C56 C57 0(2) . . . . ? As4 C55 C56 C57 -178.7(10) . . . . ? C55 C56 C57 C58 1(2) . . . . ? C56 C57 C58 C59 1(2) . . . . ? C57 C58 C59 C60 -4(3) . . . . ? C56 C55 C60 C59 -3(2) . . . . ? As4 C55 C60 C59 175.9(13) . . . . ? C58 C59 C60 C55 5(3) . . . . ? C67 As5 C61 C62 70.1(13) . . . . ? C5 As5 C61 C62 -36.4(14) . . . . ? Pt3 As5 C61 C62 -158.1(11) . . . . ? C67 As5 C61 C66 -111.5(11) . . . . ? C5 As5 C61 C66 142.1(11) . . . . ? Pt3 As5 C61 C66 20.3(13) . . . . ? C66 C61 C62 C63 2(2) . . . . ? As5 C61 C62 C63 -179.5(13) . . . . ? C64 C63 C62 C61 -4(3) . . . . ? C62 C63 C64 C65 3(3) . . . . ? C66 C65 C64 C63 0(3) . . . . ? C64 C65 C66 C61 -2(2) . . . . ? C62 C61 C66 C65 1(2) . . . . ? As5 C61 C66 C65 -177.9(12) . . . . ? C61 As5 C67 C72 165.1(10) . . . . ? C5 As5 C67 C72 -85.9(11) . . . . ? Pt3 As5 C67 C72 28.9(11) . . . . ? C61 As5 C67 C68 -22.0(13) . . . . ? C5 As5 C67 C68 86.9(12) . . . . ? Pt3 As5 C67 C68 -158.2(10) . . . . ? C72 C67 C68 C69 -3(2) . . . . ? As5 C67 C68 C69 -175.8(12) . . . . ? C67 C68 C69 C70 3(2) . . . . ? C68 C69 C70 C71 -2(3) . . . . ? C69 C70 C71 C72 2(2) . . . . ? C70 C71 C72 C67 -2(2) . . . . ? C68 C67 C72 C71 3(2) . . . . ? As5 C67 C72 C71 175.7(12) . . . . ? C79 As6 C73 C78 -138.6(12) . . . . ? C6 As6 C73 C78 109.9(12) . . . . ? Pt3 As6 C73 C78 -14.0(14) . . . . ? C79 As6 C73 C74 37.7(14) . . . . ? C6 As6 C73 C74 -73.9(14) . . . . ? Pt3 As6 C73 C74 162.2(11) . . . . ? C78 C73 C74 C75 1(2) . . . . ? As6 C73 C74 C75 -174.9(13) . . . . ? C73 C74 C75 C76 -1(3) . . . . ? C74 C75 C76 C77 0(3) . . . . ? C75 C76 C77 C78 0(3) . . . . ? C74 C73 C78 C77 -1(2) . . . . ? As6 C73 C78 C77 175.8(11) . . . . ? C76 C77 C78 C73 0(2) . . . . ? C73 As6 C79 C84 89.6(11) . . . . ? C6 As6 C79 C84 -157.9(11) . . . . ? Pt3 As6 C79 C84 -40.7(12) . . . . ? C73 As6 C79 C80 -91.3(13) . . . . ? C6 As6 C79 C80 21.2(14) . . . . ? Pt3 As6 C79 C80 138.4(11) . . . . ? C84 C79 C80 C81 -1(2) . . . . ? As6 C79 C80 C81 179.8(12) . . . . ? C79 C80 C81 C82 -1(3) . . . . ? C80 C81 C82 C83 2(3) . . . . ? C81 C82 C83 C84 0(2) . . . . ? C82 C83 C84 C79 -2(2) . . . . ? C80 C79 C84 C83 3(2) . . . . ? As6 C79 C84 C83 -178.1(11) . . . . ? C91 As7 C85 C90 -140.4(12) . . . . ? C8 As7 C85 C90 107.2(13) . . . . ? Pt4 As7 C85 C90 -14.5(14) . . . . ? C91 As7 C85 C86 37.9(14) . . . . ? C8 As7 C85 C86 -74.5(13) . . . . ? Pt4 As7 C85 C86 163.7(11) . . . . ? C90 C85 C86 C87 -3(2) . . . . ? As7 C85 C86 C87 178.2(13) . . . . ? C85 C86 C87 C88 5(3) . . . . ? C86 C87 C88 C89 -4(3) . . . . ? C87 C88 C89 C90 2(3) . . . . ? C86 C85 C90 C89 2(2) . . . . ? As7 C85 C90 C89 179.9(13) . . . . ? C88 C89 C90 C85 -1(3) . . . . ? C85 As7 C91 C92 -94.5(14) . . . . ? C8 As7 C91 C92 16.3(15) . . . . ? Pt4 As7 C91 C92 133.8(13) . . . . ? C85 As7 C91 C96 87.1(12) . . . . ? C8 As7 C91 C96 -162.0(11) . . . . ? Pt4 As7 C91 C96 -44.6(13) . . . . ? C96 C91 C92 C93 -1(3) . . . . ? As7 C91 C92 C93 -179.7(14) . . . . ? C91 C92 C93 C94 4(3) . . . . ? C92 C93 C94 C95 -3(3) . . . . ? C93 C94 C95 C96 1(3) . . . . ? C94 C95 C96 C91 2(2) . . . . ? C92 C91 C96 C95 -1(2) . . . . ? As7 C91 C96 C95 177.3(12) . . . . ? C103 As8 C97 C102 -97.0(13) . . . . ? C7 As8 C97 C102 155.3(12) . . . . ? Pt4 As8 C97 C102 32.2(14) . . . . ? C103 As8 C97 C98 80.6(13) . . . . ? C7 As8 C97 C98 -27.1(14) . . . . ? Pt4 As8 C97 C98 -150.2(11) . . . . ? C102 C97 C98 C99 -4(2) . . . . ? As8 C97 C98 C99 178.4(14) . . . . ? C97 C98 C99 C100 4(3) . . . . ? C98 C99 C100 C101 -2(3) . . . . ? C99 C100 C101 C102 -1(3) . . . . ? C100 C101 C102 C97 1(3) . . . . ? C98 C97 C102 C101 2(2) . . . . ? As8 C97 C102 C101 179.5(14) . . . . ? C97 As8 C103 C108 152.2(11) . . . . ? C7 As8 C103 C108 -100.4(12) . . . . ? Pt4 As8 C103 C108 16.8(12) . . . . ? C97 As8 C103 C104 -27.5(12) . . . . ? C7 As8 C103 C104 79.9(11) . . . . ? Pt4 As8 C103 C104 -162.9(9) . . . . ? C108 C103 C104 C105 1(2) . . . . ? As8 C103 C104 C105 -179.0(11) . . . . ? C103 C104 C105 C106 -4(2) . . . . ? C104 C105 C106 C107 4(2) . . . . ? C105 C106 C107 C108 -3(3) . . . . ? C106 C107 C108 C103 0(2) . . . . ? C104 C103 C108 C107 0(2) . . . . ? As8 C103 C108 C107 -179.2(11) . . . . ? F22C B20C F21C F21C 73(7) . . . 3 ? F24C B20C F21C F21C -176(7) . . . 3 ? F23C B20C F21C F21C -51(7) . . . 3 ? F21C B20C F21C B20C 0.00(3) 3 . . 3 ? F22C B20C F21C B20C 73(7) . . . 3 ? F24C B20C F21C B20C -176(7) . . . 3 ? F23C B20C F21C B20C -51(7) . . . 3 ? F21C B20C F21C F23C -97(9) 3 . . 3 ? F22C B20C F21C F23C -24(6) . . . 3 ? F24C B20C F21C F23C 88(6) . . . 3 ? F23C B20C F21C F23C -148(4) . . . 3 ? F22C B20C F23C F21C -99(4) . . . 3 ? F21C B20C F23C F21C 26(4) . . . 3 ? F24C B20C F23C F21C 154(4) . . . 3 ? 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 O500 H500 O1W 0.84 1.85 2.65(3) 158.6 . data_ub02fb1n _database_code_depnum_ccdc_archive 'CCDC 262980' _audit_creation_date 2004-06-21T17:42:59-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; tetrakis((\m~3~-Sulfido)-(1,2-bis(diphenylarsino)ethane)-platinum)-zinc(ii) bis(tetraphenylborate) ; _chemical_formula_moiety 'C104 H96 As8 Pt4 S4 Zn, 2(C24 H20 B)' _chemical_formula_sum 'C152 H136 As8 B2 Pt4 S4 Zn1' _chemical_formula_weight 3557.56 _chemical_compound_source 'synthesis as described' _chemical_absolute_configuration ad #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'P43 21 2' _symmetry_space_group_name_Hall 'P 4nw 2abw' _symmetry_Int_Tables_number 96 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+1/2, x+1/2, z+3/4' '-x, -y, z+1/2' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'y, x, -z' 'x+1/2, -y+1/2, -z+1/4' '-y, -x, -z+1/2' _cell_length_a 18.1852(11) _cell_length_b 18.1852(11) _cell_length_c 48.087(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 15902.3(17) _cell_formula_units_Z 4 _cell_measurement_temperature 120.0(1) _cell_measurement_reflns_used 3861 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 22.02 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _exptl_crystal_density_diffrn 1.486 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6912 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 5.403 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.311 _exptl_absorpt_correction_T_max 0.523 _exptl_absorpt_process_details ; SADABS: G.M.Sheldrick. (2000) University of Gottingen, Germany. ; #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 120.0(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.10 _diffrn_reflns_av_unetI/netI 0.0517 _diffrn_reflns_number 114465 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 55 _diffrn_reflns_theta_min 1.4 _diffrn_reflns_theta_max 24.14 _diffrn_reflns_theta_full 24.14 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _reflns_number_total 12686 _reflns_number_gt 10587 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # SQUEEZE RESULTS (APPEND TO CIF) # #----------------------------------------------------------------------------# loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 -0.052 -0.052 0.000 839.9 394.1 2 0.051 0.052 0.500 839.9 385.7 3 0.448 0.552 0.250 839.9 381.9 4 0.551 0.448 0.750 839.9 398.1 _platon_squeeze_details ; See Abstracts: M05 (page 66) ACA-94 Atlanta, USA. ACA-98 Arlington, USA P.v.d.Sluis and A.L.Spek, Acta Crystallogr., Sect A 1990, 46, 194-201. ; #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'SMART (Bruker AXS)' _computing_cell_refinement 'SAINT+ (Bruker AXS)' _computing_data_reduction 'SAINT+ (Bruker AXS)' _computing_structure_solution 'DIRDIF-99 (Beurskens et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+63.7602P] 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_number_reflns 12686 _refine_ls_number_parameters 771 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0613 _refine_ls_R_factor_gt 0.0436 _refine_ls_wR_factor_ref 0.1088 _refine_ls_wR_factor_gt 0.1009 _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_restrained_S_all 1.058 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.062(9) _refine_diff_density_max 0.718 _refine_diff_density_min -1.853 _refine_diff_density_rms 0.167 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Zn Zn 0.44183(7) 0.44183(7) 0 0.0218(4) Uani 1 2 d S . . Pt1 Pt 0.48928(2) 0.59293(2) 0.017201(8) 0.01919(10) Uani 1 1 d . . . S2 S 0.54331(14) 0.47920(14) 0.02776(5) 0.0199(6) Uani 1 1 d . . . As3 As 0.44735(6) 0.71207(6) 0.00578(2) 0.0222(2) Uani 1 1 d . . . C4 C 0.4305(6) 0.7628(6) 0.0407(2) 0.028(3) Uani 1 1 d . . . H4A H 0.4305 0.8166 0.0375 0.033 Uiso 1 1 calc R . . H4B H 0.3818 0.7487 0.0482 0.033 Uiso 1 1 calc R . . C5 C 0.4913(6) 0.7424(6) 0.0617(2) 0.030(3) Uani 1 1 d . . . H5A H 0.48 0.7633 0.0802 0.036 Uiso 1 1 calc R . . H5B H 0.5394 0.7619 0.0554 0.036 Uiso 1 1 calc R . . As6 As 0.49403(6) 0.63576(6) 0.06342(2) 0.0221(3) Uani 1 1 d . . . C11 C 0.3601(6) 0.7293(6) -0.0162(2) 0.030(3) Uani 1 1 d . . . C12 C 0.3470(7) 0.6849(7) -0.0386(2) 0.042(3) Uani 1 1 d . . . H12 H 0.3804 0.6468 -0.0434 0.05 Uiso 1 1 calc R . . C13 C 0.2848(9) 0.6967(9) -0.0541(3) 0.065(5) Uani 1 1 d . . . H13 H 0.2764 0.6657 -0.0697 0.078 Uiso 1 1 calc R . . C14 C 0.2341(7) 0.7501(8) -0.0485(3) 0.049(4) Uani 1 1 d . . . H14 H 0.1926 0.7586 -0.0601 0.059 Uiso 1 1 calc R . . C15 C 0.2478(7) 0.7916(8) -0.0243(3) 0.044(3) Uani 1 1 d . . . H15 H 0.2127 0.8272 -0.0186 0.053 Uiso 1 1 calc R . . C16 C 0.3109(7) 0.7820(6) -0.0087(3) 0.038(3) Uani 1 1 d . . . H16 H 0.3199 0.812 0.0071 0.046 Uiso 1 1 calc R . . C21 C 0.5221(6) 0.7722(6) -0.0106(2) 0.028(3) Uani 1 1 d . . . C22 C 0.5057(6) 0.8321(6) -0.0274(2) 0.025(2) Uani 1 1 d . . . H22 H 0.4556 0.8432 -0.0311 0.03 Uiso 1 1 calc R . . C23 C 0.5598(8) 0.8761(7) -0.0390(3) 0.048(4) Uani 1 1 d . . . H23 H 0.5472 0.9151 -0.0513 0.057 Uiso 1 1 calc R . . C24 C 0.6321(8) 0.8622(6) -0.0325(3) 0.041(3) Uani 1 1 d . . . H24 H 0.6703 0.893 -0.0392 0.049 Uiso 1 1 calc R . . C25 C 0.6480(6) 0.8010(8) -0.0154(3) 0.046(3) Uani 1 1 d . . . H25 H 0.6977 0.7915 -0.0106 0.055 Uiso 1 1 calc R . . C26 C 0.5961(7) 0.7562(6) -0.00593(19) 0.026(3) Uani 1 1 d . . . H26 H 0.6094 0.7132 0.004 0.031 Uiso 1 1 calc R . . C31 C 0.5768(6) 0.6080(6) 0.0859(2) 0.028(3) Uani 1 1 d . . . C32 C 0.6455(8) 0.6017(8) 0.0741(3) 0.054(4) Uani 1 1 d . . . H32 H 0.6509 0.6125 0.0549 0.064 Uiso 1 1 calc R . . C33 C 0.7074(8) 0.5801(10) 0.0891(3) 0.068(5) Uani 1 1 d . . . H33 H 0.7544 0.5761 0.0806 0.082 Uiso 1 1 calc R . . C34 C 0.6965(10) 0.5642(9) 0.1181(3) 0.067(5) Uani 1 1 d . . . H34 H 0.7374 0.5514 0.1294 0.08 Uiso 1 1 calc R . . C35 C 0.6268(9) 0.5674(8) 0.1297(3) 0.058(4) Uani 1 1 d . . . H35 H 0.6197 0.5545 0.1487 0.069 Uiso 1 1 calc R . . C36 C 0.5670(7) 0.5896(6) 0.1136(2) 0.035(3) Uani 1 1 d . . . H36 H 0.5194 0.5921 0.1216 0.042 Uiso 1 1 calc R . . C41 C 0.4067(7) 0.6131(6) 0.0841(2) 0.033(3) Uani 1 1 d . . . C42 C 0.3885(8) 0.6522(7) 0.1081(3) 0.043(3) Uani 1 1 d . . . H42 H 0.4218 0.6883 0.1149 0.052 Uiso 1 1 calc R . . C43 C 0.3248(10) 0.6406(8) 0.1222(3) 0.063(5) Uani 1 1 d . . . H43 H 0.3146 0.6669 0.1388 0.075 Uiso 1 1 calc R . . C44 C 0.2772(8) 0.5920(9) 0.1123(3) 0.061(4) Uani 1 1 d . . . H44 H 0.2312 0.5858 0.1213 0.074 Uiso 1 1 calc R . . C45 C 0.2936(8) 0.5490(8) 0.0883(3) 0.051(4) Uani 1 1 d . . . H45 H 0.2607 0.5122 0.0818 0.062 Uiso 1 1 calc R . . C46 C 0.3586(7) 0.5628(8) 0.0751(3) 0.045(3) Uani 1 1 d . . . H46 H 0.3702 0.5355 0.0589 0.054 Uiso 1 1 calc R . . Pt51 Pt 0.38922(2) 0.29398(2) 0.020114(8) 0.02130(10) Uani 1 1 d . . . S52 S 0.33456(14) 0.41027(15) 0.02565(5) 0.0211(6) Uani 1 1 d . . . As53 As 0.43980(7) 0.17738(6) 0.01163(2) 0.0265(3) Uani 1 1 d . . . C54 C 0.4656(8) 0.1353(7) 0.0480(2) 0.040(3) Uani 1 1 d . . . H54A H 0.4733 0.0816 0.0463 0.048 Uiso 1 1 calc R . . H54B H 0.5115 0.1578 0.0551 0.048 Uiso 1 1 calc R . . C55 C 0.4020(8) 0.1512(7) 0.0680(3) 0.044(3) Uani 1 1 d . . . H55A H 0.4166 0.1379 0.0872 0.053 Uiso 1 1 calc R . . H55B H 0.3588 0.1211 0.0629 0.053 Uiso 1 1 calc R . . As56 As 0.37642(7) 0.25476(6) 0.06651(2) 0.0264(3) Uani 1 1 d . . . C61 C 0.5255(7) 0.1701(6) -0.0126(2) 0.034(3) Uani 1 1 d . . . C62 C 0.5393(8) 0.1092(8) -0.0279(3) 0.048(4) Uani 1 1 d . . . H62 H 0.5071 0.0682 -0.027 0.058 Uiso 1 1 calc R . . C63 C 0.6007(7) 0.1069(8) -0.0451(3) 0.061(5) Uani 1 1 d . . . H63 H 0.6088 0.0662 -0.057 0.073 Uiso 1 1 calc R . . C64 C 0.6504(8) 0.1654(9) -0.0444(3) 0.058(4) Uani 1 1 d . . . H64 H 0.6938 0.1627 -0.0553 0.07 Uiso 1 1 calc R . . C65 C 0.6380(7) 0.2276(7) -0.0282(3) 0.041(3) Uani 1 1 d . . . H65 H 0.6713 0.2678 -0.0287 0.05 Uiso 1 1 calc R . . C66 C 0.5780(7) 0.2296(7) -0.0118(3) 0.041(3) Uani 1 1 d . . . H66 H 0.5702 0.2701 0.0003 0.049 Uiso 1 1 calc R . . C71 C 0.3696(7) 0.1101(6) -0.0060(3) 0.037(3) Uani 1 1 d . . . C72 C 0.3717(10) 0.0360(8) 0.0003(3) 0.063(5) Uani 1 1 d . . . H72 H 0.4083 0.018 0.0127 0.076 Uiso 1 1 calc R . . C73 C 0.3209(10) -0.0125(8) -0.0111(3) 0.067(5) Uani 1 1 d . . . H73 H 0.3196 -0.0631 -0.0062 0.08 Uiso 1 1 calc R . . C74 C 0.2696(9) 0.0196(10) -0.0311(3) 0.067(5) Uani 1 1 d . . . H74 H 0.2352 -0.0117 -0.0401 0.08 Uiso 1 1 calc R . . C75 C 0.2693(9) 0.0894(9) -0.0370(3) 0.063(5) Uani 1 1 d . . . H75 H 0.2362 0.1071 -0.0507 0.076 Uiso 1 1 calc R . . C76 C 0.3168(8) 0.1391(8) -0.0238(3) 0.051(4) Uani 1 1 d . . . H76 H 0.3129 0.1906 -0.0268 0.062 Uiso 1 1 calc R . . C81 C 0.2862(7) 0.2646(7) 0.0866(3) 0.040(3) Uani 1 1 d . . . C82 C 0.2507(9) 0.3312(8) 0.0875(3) 0.062(5) Uani 1 1 d . . . H82 H 0.2714 0.3718 0.0778 0.074 Uiso 1 1 calc R . . C83 C 0.1845(9) 0.3417(11) 0.1025(3) 0.074(6) Uani 1 1 d . . . H83 H 0.1594 0.3875 0.1019 0.089 Uiso 1 1 calc R . . C84 C 0.1577(9) 0.2850(11) 0.1178(3) 0.066(5) Uani 1 1 d . . . H84 H 0.1145 0.2911 0.1286 0.08 Uiso 1 1 calc R . . C85 C 0.1931(9) 0.2198(11) 0.1174(3) 0.072(5) Uani 1 1 d . . . H85 H 0.1732 0.1798 0.1277 0.086 Uiso 1 1 calc R . . C86 C 0.2573(8) 0.2095(9) 0.1026(3) 0.063(4) Uani 1 1 d . . . H86 H 0.2818 0.1634 0.1035 0.075 Uiso 1 1 calc R . . C91 C 0.4445(7) 0.3029(7) 0.0920(2) 0.036(3) Uani 1 1 d . . . C92 C 0.4474(8) 0.2813(8) 0.1196(2) 0.046(4) Uani 1 1 d . . . H92 H 0.4183 0.2413 0.126 0.055 Uiso 1 1 calc R . . C93 C 0.4938(8) 0.3193(9) 0.1379(3) 0.057(4) Uani 1 1 d . . . H93 H 0.4975 0.304 0.1568 0.068 Uiso 1 1 calc R . . C94 C 0.5332(8) 0.3772(8) 0.1289(3) 0.053(4) Uani 1 1 d . . . H94 H 0.5637 0.4035 0.1415 0.064 Uiso 1 1 calc R . . C95 C 0.5291(7) 0.3987(7) 0.1011(2) 0.043(3) Uani 1 1 d . . . H95 H 0.5562 0.4401 0.0948 0.051 Uiso 1 1 calc R . . C96 C 0.4866(7) 0.3606(7) 0.0833(2) 0.039(3) Uani 1 1 d . . . H96 H 0.4859 0.3742 0.0642 0.047 Uiso 1 1 calc R . . C101 C 0.9432(7) 0.4977(6) 0.1171(2) 0.030(3) Uani 1 1 d . . . C102 C 0.8768(7) 0.4584(7) 0.1168(2) 0.034(3) Uani 1 1 d . . . H102 H 0.8402 0.4695 0.1303 0.041 Uiso 1 1 calc R . . C103 C 0.8631(7) 0.4042(7) 0.0975(2) 0.033(3) Uani 1 1 d . . . H103 H 0.8164 0.3808 0.0975 0.04 Uiso 1 1 calc R . . C104 C 0.9133(9) 0.3832(7) 0.0784(2) 0.045(4) Uani 1 1 d . . . H104 H 0.9028 0.3451 0.0655 0.054 Uiso 1 1 calc R . . C105 C 0.9816(8) 0.4193(7) 0.0782(2) 0.040(3) Uani 1 1 d . . . H105 H 1.0188 0.405 0.0654 0.048 Uiso 1 1 calc R . . C106 C 0.9941(7) 0.4757(6) 0.0968(2) 0.029(3) Uani 1 1 d . . . H106 H 1.0396 0.5012 0.0957 0.035 Uiso 1 1 calc R . . C111 C 1.0033(6) 0.6297(6) 0.1234(2) 0.024(2) Uani 1 1 d . . . C112 C 0.9681(7) 0.6624(6) 0.1004(2) 0.035(3) Uani 1 1 d . . . H112 H 0.924 0.6404 0.0939 0.041 Uiso 1 1 calc R . . C113 C 0.9939(9) 0.7249(7) 0.0866(3) 0.048(4) Uani 1 1 d . . . H113 H 0.9669 0.7465 0.0718 0.058 Uiso 1 1 calc R . . C114 C 1.0623(8) 0.7553(8) 0.0957(2) 0.045(4) Uani 1 1 d . . . H114 H 1.083 0.7965 0.0864 0.054 Uiso 1 1 calc R . . C115 C 1.0981(7) 0.7241(7) 0.1180(3) 0.044(3) Uani 1 1 d . . . H115 H 1.1432 0.7451 0.1241 0.053 Uiso 1 1 calc R . . C116 C 1.0707(7) 0.6633(6) 0.1320(3) 0.033(3) Uani 1 1 d . . . H116 H 1.097 0.6438 0.1474 0.039 Uiso 1 1 calc R . . C121 C 0.8900(6) 0.5904(7) 0.1561(2) 0.031(3) Uani 1 1 d . . . C122 C 0.8563(7) 0.5499(7) 0.1778(2) 0.035(3) Uani 1 1 d . . . H122 H 0.8778 0.5044 0.1831 0.043 Uiso 1 1 calc R . . C123 C 0.7934(7) 0.5729(7) 0.1920(2) 0.042(3) Uani 1 1 d . . . H123 H 0.7754 0.5445 0.2071 0.05 Uiso 1 1 calc R . . C124 C 0.7572(6) 0.6362(7) 0.1843(2) 0.031(3) Uani 1 1 d . . . H124 H 0.7125 0.6507 0.1929 0.038 Uiso 1 1 calc R . . C125 C 0.7892(6) 0.6780(7) 0.1633(2) 0.034(3) Uani 1 1 d . . . H125 H 0.7674 0.7235 0.1582 0.041 Uiso 1 1 calc R . . C126 C 0.8512(6) 0.6551(6) 0.1500(2) 0.029(3) Uani 1 1 d . . . H126 H 0.8695 0.6853 0.1354 0.034 Uiso 1 1 calc R . . C131 C 1.0239(6) 0.5266(6) 0.1632(2) 0.029(3) Uani 1 1 d . . . C132 C 1.0717(7) 0.4692(7) 0.1569(3) 0.039(3) Uani 1 1 d . . . H132 H 1.0705 0.4483 0.1388 0.047 Uiso 1 1 calc R . . C133 C 1.1220(7) 0.4411(9) 0.1767(3) 0.056(4) Uani 1 1 d . . . H133 H 1.1525 0.4005 0.1721 0.067 Uiso 1 1 calc R . . C134 C 1.1271(8) 0.4731(8) 0.2031(3) 0.054(4) Uani 1 1 d . . . H134 H 1.1611 0.4551 0.2165 0.065 Uiso 1 1 calc R . . C135 C 1.0813(7) 0.5315(6) 0.2092(2) 0.034(3) Uani 1 1 d . . . H135 H 1.0844 0.5553 0.2267 0.041 Uiso 1 1 calc R . . C136 C 1.0308(6) 0.5553(6) 0.1895(2) 0.029(3) Uani 1 1 d . . . H136 H 0.9986 0.5942 0.1946 0.035 Uiso 1 1 calc R . . B B 0.9642(7) 0.5606(7) 0.1401(3) 0.024(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn 0.0213(6) 0.0213(6) 0.0228(9) -0.0012(5) 0.0012(5) -0.0020(7) Pt1 0.0197(2) 0.0192(2) 0.01862(19) -0.00198(16) 0.00043(17) -0.00069(17) S2 0.0203(13) 0.0221(14) 0.0172(13) -0.0026(10) 0.0013(10) 0.0015(11) As3 0.0221(6) 0.0205(6) 0.0239(5) -0.0010(5) -0.0014(5) -0.0009(5) C4 0.035(7) 0.019(6) 0.029(6) -0.001(5) 0.005(5) -0.006(5) C5 0.021(6) 0.034(7) 0.036(7) -0.017(5) -0.011(5) 0.006(5) As6 0.0246(6) 0.0220(6) 0.0197(5) -0.0043(4) -0.0010(5) 0.0018(5) C11 0.031(7) 0.041(7) 0.019(5) 0.007(5) 0.008(5) 0.010(5) C12 0.037(8) 0.059(9) 0.030(7) -0.009(6) -0.015(6) 0.021(7) C13 0.066(11) 0.069(11) 0.060(10) -0.013(8) -0.039(9) 0.021(9) C14 0.028(7) 0.049(9) 0.071(10) -0.003(8) -0.029(7) 0.007(7) C15 0.027(7) 0.057(9) 0.048(8) -0.003(7) -0.007(6) 0.008(6) C16 0.049(8) 0.016(6) 0.049(7) -0.004(5) 0.004(6) 0.005(6) C21 0.035(7) 0.036(7) 0.013(5) -0.009(5) 0.008(5) -0.018(6) C22 0.019(6) 0.025(6) 0.029(6) -0.001(5) 0.003(5) 0.000(5) C23 0.047(9) 0.040(8) 0.056(8) 0.015(7) -0.007(7) -0.024(7) C24 0.057(9) 0.024(7) 0.040(7) 0.019(6) -0.005(6) -0.029(6) C25 0.017(6) 0.060(9) 0.062(9) 0.009(8) 0.003(6) -0.004(6) C26 0.053(8) 0.023(6) 0.003(4) -0.004(4) 0.000(5) -0.001(6) C31 0.027(6) 0.020(6) 0.038(7) -0.006(5) 0.003(5) 0.005(5) C32 0.054(9) 0.075(11) 0.032(7) -0.033(7) -0.002(7) -0.003(8) C33 0.035(8) 0.100(14) 0.069(11) -0.012(10) -0.013(8) 0.017(9) C34 0.078(13) 0.069(11) 0.053(10) -0.031(8) -0.047(9) 0.011(10) C35 0.076(12) 0.037(8) 0.059(9) -0.001(7) -0.032(9) -0.003(8) C36 0.037(7) 0.029(7) 0.040(7) -0.003(6) -0.028(6) 0.001(6) C41 0.038(7) 0.028(7) 0.033(7) -0.001(5) -0.002(6) 0.000(6) C42 0.061(9) 0.027(7) 0.042(7) -0.001(6) 0.010(7) 0.006(6) C43 0.096(14) 0.034(8) 0.057(10) -0.008(7) 0.047(10) 0.003(9) C44 0.051(10) 0.066(11) 0.068(10) -0.005(9) 0.044(8) 0.009(8) C45 0.042(8) 0.042(8) 0.069(10) 0.004(7) 0.014(8) -0.016(7) C46 0.038(8) 0.059(9) 0.038(7) -0.012(7) 0.002(6) -0.007(7) Pt51 0.0246(2) 0.0203(2) 0.01901(19) 0.00010(17) 0.00282(18) -0.00171(17) S52 0.0206(14) 0.0278(15) 0.0147(12) -0.0022(11) -0.0020(10) -0.0005(12) As53 0.0348(7) 0.0204(6) 0.0245(6) 0.0000(5) 0.0037(5) -0.0009(5) C54 0.066(10) 0.022(7) 0.034(7) 0.003(5) 0.007(6) -0.004(6) C55 0.062(10) 0.029(7) 0.042(8) 0.014(6) 0.017(7) -0.004(7) As56 0.0345(7) 0.0228(6) 0.0218(6) 0.0019(5) 0.0047(5) -0.0012(5) C61 0.063(9) 0.014(6) 0.025(6) 0.006(5) -0.014(6) -0.014(6) C62 0.048(9) 0.059(10) 0.038(7) -0.001(7) 0.006(6) 0.004(7) C63 0.040(8) 0.059(10) 0.084(11) -0.058(9) 0.036(8) -0.013(7) C64 0.034(8) 0.094(13) 0.046(9) -0.013(9) 0.016(7) -0.009(8) C65 0.027(7) 0.047(8) 0.050(8) -0.026(6) 0.007(6) -0.013(6) C66 0.032(7) 0.044(8) 0.047(8) -0.013(6) -0.003(6) 0.000(6) C71 0.053(8) 0.014(6) 0.044(7) -0.002(5) 0.024(6) 0.003(6) C72 0.102(14) 0.040(9) 0.048(9) -0.010(7) -0.004(9) -0.025(9) C73 0.133(16) 0.034(8) 0.034(8) -0.009(6) 0.045(9) -0.040(9) C74 0.077(12) 0.086(13) 0.036(8) -0.002(8) 0.012(8) -0.046(10) C75 0.068(11) 0.059(11) 0.064(10) -0.022(9) -0.010(8) -0.028(9) C76 0.062(10) 0.048(9) 0.044(8) -0.005(7) -0.014(7) -0.005(7) C81 0.036(7) 0.047(8) 0.035(7) 0.003(6) -0.005(6) 0.028(7) C82 0.085(12) 0.061(10) 0.040(8) 0.027(7) 0.042(8) 0.017(9) C83 0.064(11) 0.098(14) 0.059(10) 0.019(10) 0.035(9) 0.036(10) C84 0.043(9) 0.098(15) 0.057(10) 0.003(10) 0.016(8) -0.002(10) C85 0.053(10) 0.089(14) 0.074(12) 0.017(10) 0.040(9) -0.022(10) C86 0.042(9) 0.061(10) 0.085(11) 0.025(9) 0.020(8) -0.014(8) C91 0.043(8) 0.029(7) 0.035(7) -0.001(5) 0.004(6) 0.013(6) C92 0.048(9) 0.060(10) 0.028(7) 0.011(6) 0.016(6) 0.012(7) C93 0.058(10) 0.083(12) 0.030(7) 0.008(7) -0.004(7) -0.006(9) C94 0.051(10) 0.048(9) 0.061(9) -0.014(7) -0.009(7) -0.014(7) C95 0.058(9) 0.054(9) 0.016(6) -0.008(6) -0.017(5) -0.016(7) C96 0.045(8) 0.037(7) 0.034(7) 0.016(6) 0.002(6) 0.000(6) C101 0.041(7) 0.029(7) 0.021(6) -0.005(5) -0.009(5) 0.009(6) C102 0.039(7) 0.041(7) 0.022(6) 0.002(5) 0.003(5) 0.002(6) C103 0.033(7) 0.038(7) 0.029(6) 0.001(6) -0.004(5) -0.004(6) C104 0.088(11) 0.023(7) 0.023(6) -0.005(5) -0.016(7) 0.006(7) C105 0.043(8) 0.047(8) 0.029(7) 0.001(6) 0.006(6) -0.012(7) C106 0.031(7) 0.035(7) 0.022(6) -0.003(5) -0.003(5) 0.006(6) C111 0.036(7) 0.015(5) 0.021(5) -0.003(4) 0.006(5) 0.004(5) C112 0.033(7) 0.031(7) 0.039(7) -0.014(6) 0.010(6) 0.000(6) C113 0.072(11) 0.031(7) 0.040(7) 0.001(6) 0.026(7) -0.004(7) C114 0.071(10) 0.042(8) 0.023(6) -0.011(6) 0.023(7) -0.010(7) C115 0.038(8) 0.051(9) 0.043(8) -0.023(7) 0.014(6) -0.007(7) C116 0.039(8) 0.021(6) 0.038(7) 0.006(5) 0.004(6) 0.000(6) C121 0.027(7) 0.037(7) 0.030(6) -0.008(5) -0.005(5) -0.006(6) C122 0.036(7) 0.027(7) 0.044(7) 0.014(6) 0.012(6) 0.017(6) C123 0.046(8) 0.048(8) 0.032(7) 0.015(6) 0.011(6) 0.009(7) C124 0.025(6) 0.043(8) 0.026(6) -0.008(5) 0.003(5) 0.011(6) C125 0.031(7) 0.033(7) 0.038(7) 0.004(5) -0.003(6) 0.013(6) C126 0.016(6) 0.034(7) 0.036(7) 0.000(5) 0.002(5) -0.006(5) C131 0.032(7) 0.025(6) 0.030(6) 0.001(5) -0.005(5) -0.005(5) C132 0.034(7) 0.040(8) 0.043(7) 0.006(6) -0.006(6) 0.011(6) C133 0.031(8) 0.062(10) 0.075(10) 0.001(8) -0.008(7) 0.024(7) C134 0.046(9) 0.060(10) 0.056(9) -0.005(7) -0.023(7) 0.012(8) C135 0.043(8) 0.027(7) 0.033(6) -0.003(5) -0.018(6) -0.002(6) C136 0.032(7) 0.024(6) 0.031(6) -0.001(5) -0.001(5) 0.003(5) B 0.029(8) 0.019(7) 0.024(7) 0.000(5) 0.003(5) -0.003(6) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Zn S2 2.377(3) 6 ? Zn S2 2.377(3) . ? Zn S52 2.378(3) . ? Zn S52 2.378(3) 6 ? Zn Pt1 2.9966(15) . ? Zn Pt1 2.9966(15) 6 ? Zn Pt51 3.0132(15) 6 ? Zn Pt51 3.0132(15) . ? Pt1 S2 2.346(3) . ? Pt1 S2 2.350(2) 6 ? Pt1 As6 2.3567(11) . ? Pt1 As3 2.3614(12) . ? Pt1 Pt1 3.1373(8) 6 ? S2 Pt1 2.350(2) 6 ? As3 C21 1.914(10) . ? As3 C11 1.932(11) . ? As3 C4 1.938(11) . ? C4 C5 1.543(15) . ? C4 H4A 0.99 . ? C4 H4B 0.99 . ? C5 As6 1.943(11) . ? C5 H5A 0.99 . ? C5 H5B 0.99 . ? As6 C41 1.918(12) . ? As6 C31 1.921(12) . ? C11 C16 1.359(15) . ? C11 C12 1.367(16) . ? C12 C13 1.372(17) . ? C12 H12 0.95 . ? C13 C14 1.365(19) . ? C13 H13 0.95 . ? C14 C15 1.411(18) . ? C14 H14 0.95 . ? C15 C16 1.382(17) . ? C15 H15 0.95 . ? C16 H16 0.95 . ? C21 C22 1.389(15) . ? C21 C26 1.395(16) . ? C22 C23 1.387(16) . ? C22 H22 0.95 . ? C23 C24 1.375(19) . ? C23 H23 0.95 . ? C24 C25 1.413(17) . ? C24 H24 0.95 . ? C25 C26 1.327(16) . ? C25 H25 0.95 . ? C26 H26 0.95 . ? C31 C32 1.378(17) . ? C31 C36 1.384(16) . ? C32 C33 1.392(19) . ? C32 H32 0.95 . ? C33 C34 1.44(2) . ? C33 H33 0.95 . ? C34 C35 1.39(2) . ? C34 H34 0.95 . ? C35 C36 1.394(17) . ? C35 H35 0.95 . ? C36 H36 0.95 . ? C41 C46 1.337(17) . ? C41 C42 1.397(16) . ? C42 C43 1.356(19) . ? C42 H42 0.95 . ? C43 C44 1.33(2) . ? C43 H43 0.95 . ? C44 C45 1.424(19) . ? C44 H44 0.95 . ? C45 C46 1.365(17) . ? C45 H45 0.95 . ? C46 H46 0.95 . ? Pt51 As53 2.3469(12) . ? Pt51 S52 2.352(3) . ? Pt51 S52 2.353(2) 6 ? Pt51 As56 2.3536(11) . ? Pt51 Pt51 3.1211(8) 6 ? S52 Pt51 2.353(2) 6 ? As53 C61 1.949(13) . ? As53 C71 1.962(13) . ? As53 C54 1.966(12) . ? C54 C55 1.532(17) . ? C54 H54A 0.99 . ? C54 H54B 0.99 . ? C55 As56 1.941(12) . ? C55 H55A 0.99 . ? C55 H55B 0.99 . ? As56 C81 1.912(13) . ? As56 C91 1.951(13) . ? C61 C62 1.355(17) . ? C61 C66 1.443(16) . ? C62 C63 1.387(17) . ? C62 H62 0.95 . ? C63 C64 1.396(19) . ? C63 H63 0.95 . ? C64 C65 1.390(18) . ? C64 H64 0.95 . ? C65 C66 1.348(16) . ? C65 H65 0.95 . ? C66 H66 0.95 . ? C71 C72 1.381(18) . ? C71 C76 1.389(18) . ? C72 C73 1.392(19) . ? C72 H72 0.95 . ? C73 C74 1.46(2) . ? C73 H73 0.95 . ? C74 C75 1.30(2) . ? C74 H74 0.95 . ? C75 C76 1.404(18) . ? C75 H75 0.95 . ? C76 H76 0.95 . ? C81 C86 1.370(18) . ? C81 C82 1.373(18) . ? C82 C83 1.416(19) . ? C82 H82 0.95 . ? C83 C84 1.36(2) . ? C83 H83 0.95 . ? C84 C85 1.35(2) . ? C84 H84 0.95 . ? C85 C86 1.38(2) . ? C85 H85 0.95 . ? C86 H86 0.95 . ? C91 C96 1.365(17) . ? C91 C92 1.384(16) . ? C92 C93 1.402(19) . ? C92 H92 0.95 . ? C93 C94 1.34(2) . ? C93 H93 0.95 . ? C94 C95 1.395(18) . ? C94 H94 0.95 . ? C95 C96 1.347(16) . ? C95 H95 0.95 . ? C96 H96 0.95 . ? C101 C102 1.404(17) . ? C101 C106 1.405(16) . ? C101 B 1.635(16) . ? C102 C103 1.377(16) . ? C102 H102 0.95 . ? C103 C104 1.350(17) . ? C103 H103 0.95 . ? C104 C105 1.405(19) . ? C104 H104 0.95 . ? C105 C106 1.378(16) . ? C105 H105 0.95 . ? C106 H106 0.95 . ? C111 C112 1.408(16) . ? C111 C116 1.431(16) . ? C111 B 1.653(16) . ? C112 C113 1.398(17) . ? C112 H112 0.95 . ? C113 C114 1.43(2) . ? C113 H113 0.95 . ? C114 C115 1.379(19) . ? C114 H114 0.95 . ? C115 C116 1.386(17) . ? C115 H115 0.95 . ? C116 H116 0.95 . ? C121 C126 1.403(16) . ? C121 C122 1.418(15) . ? C121 B 1.646(17) . ? C122 C123 1.393(16) . ? C122 H122 0.95 . ? C123 C124 1.377(16) . ? C123 H123 0.95 . ? C124 C125 1.390(16) . ? C124 H124 0.95 . ? C125 C126 1.362(15) . ? C125 H125 0.95 . ? C126 H126 0.95 . ? C131 C136 1.374(15) . ? C131 C132 1.394(16) . ? C131 B 1.671(17) . ? C132 C133 1.417(17) . ? C132 H132 0.95 . ? C133 C134 1.400(19) . ? C133 H133 0.95 . ? C134 C135 1.381(18) . ? C134 H134 0.95 . ? C135 C136 1.386(15) . ? C135 H135 0.95 . ? C136 H136 0.95 . ? 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 S2 Zn S2 82.62(14) 6 . ? S2 Zn S52 135.49(9) 6 . ? S2 Zn S52 114.49(8) . . ? S2 Zn S52 114.49(8) 6 6 ? S2 Zn S52 135.49(9) . 6 ? S52 Zn S52 82.72(13) . 6 ? S2 Zn Pt1 50.26(7) 6 . ? S2 Zn Pt1 50.15(7) . . ? S52 Zn Pt1 108.32(6) . . ? S52 Zn Pt1 164.75(6) 6 . ? S2 Zn Pt1 50.15(7) 6 6 ? S2 Zn Pt1 50.26(7) . 6 ? S52 Zn Pt1 164.75(6) . 6 ? S52 Zn Pt1 108.32(6) 6 6 ? Pt1 Zn Pt1 63.13(4) . 6 ? S2 Zn Pt51 108.74(6) 6 6 ? S2 Zn Pt51 164.54(7) . 6 ? S52 Zn Pt51 50.06(6) . 6 ? S52 Zn Pt51 50.04(7) 6 6 ? Pt1 Zn Pt51 129.546(11) . 6 ? Pt1 Zn Pt51 145.190(11) 6 6 ? S2 Zn Pt51 164.54(7) 6 . ? S2 Zn Pt51 108.74(6) . . ? S52 Zn Pt51 50.04(7) . . ? S52 Zn Pt51 50.06(6) 6 . ? Pt1 Zn Pt51 145.190(11) . . ? Pt1 Zn Pt51 129.546(11) 6 . ? Pt51 Zn Pt51 62.38(4) 6 . ? S2 Pt1 S2 83.87(10) . 6 ? S2 Pt1 As6 94.12(7) . . ? S2 Pt1 As6 175.90(7) 6 . ? S2 Pt1 As3 174.06(7) . . ? S2 Pt1 As3 96.50(7) 6 . ? As6 Pt1 As3 85.87(4) . . ? S2 Pt1 Zn 51.08(6) . . ? S2 Pt1 Zn 51.06(6) 6 . ? As6 Pt1 Zn 125.02(3) . . ? As3 Pt1 Zn 133.17(3) . . ? S2 Pt1 Pt1 48.14(6) . 6 ? S2 Pt1 Pt1 48.02(6) 6 6 ? As6 Pt1 Pt1 132.36(3) . 6 ? As3 Pt1 Pt1 128.51(3) . 6 ? Zn Pt1 Pt1 58.434(19) . 6 ? Pt1 S2 Pt1 83.85(8) . 6 ? Pt1 S2 Zn 78.77(8) . . ? Pt1 S2 Zn 78.68(8) 6 . ? C21 As3 C11 105.5(5) . . ? C21 As3 C4 101.3(4) . . ? C11 As3 C4 105.4(5) . . ? C21 As3 Pt1 113.0(4) . . ? C11 As3 Pt1 122.7(4) . . ? C4 As3 Pt1 106.7(3) . . ? C5 C4 As3 109.8(8) . . ? C5 C4 H4A 109.7 . . ? As3 C4 H4A 109.7 . . ? C5 C4 H4B 109.7 . . ? As3 C4 H4B 109.7 . . ? H4A C4 H4B 108.2 . . ? C4 C5 As6 106.6(7) . . ? C4 C5 H5A 110.4 . . ? As6 C5 H5A 110.4 . . ? C4 C5 H5B 110.4 . . ? As6 C5 H5B 110.4 . . ? H5A C5 H5B 108.6 . . ? C41 As6 C31 107.5(5) . . ? C41 As6 C5 102.5(5) . . ? C31 As6 C5 107.9(5) . . ? C41 As6 Pt1 112.8(4) . . ? C31 As6 Pt1 118.2(3) . . ? C5 As6 Pt1 106.7(3) . . ? C16 C11 C12 120.6(11) . . ? C16 C11 As3 120.7(9) . . ? C12 C11 As3 118.6(8) . . ? C11 C12 C13 118.7(12) . . ? C11 C12 H12 120.7 . . ? C13 C12 H12 120.7 . . ? C14 C13 C12 124.1(14) . . ? C14 C13 H13 117.9 . . ? C12 C13 H13 117.9 . . ? C13 C14 C15 115.1(12) . . ? C13 C14 H14 122.5 . . ? C15 C14 H14 122.5 . . ? C16 C15 C14 121.8(12) . . ? C16 C15 H15 119.1 . . ? C14 C15 H15 119.1 . . ? C11 C16 C15 119.5(12) . . ? C11 C16 H16 120.2 . . ? C15 C16 H16 120.2 . . ? C22 C21 C26 117.6(10) . . ? C22 C21 As3 122.3(9) . . ? C26 C21 As3 120.0(8) . . ? C23 C22 C21 122.3(11) . . ? C23 C22 H22 118.8 . . ? C21 C22 H22 118.8 . . ? C24 C23 C22 118.7(12) . . ? C24 C23 H23 120.6 . . ? C22 C23 H23 120.6 . . ? C23 C24 C25 118.2(11) . . ? C23 C24 H24 120.9 . . ? C25 C24 H24 120.9 . . ? C26 C25 C24 122.6(12) . . ? C26 C25 H25 118.7 . . ? C24 C25 H25 118.7 . . ? C25 C26 C21 120.2(11) . . ? C25 C26 H26 119.9 . . ? C21 C26 H26 119.9 . . ? C32 C31 C36 119.5(12) . . ? C32 C31 As6 120.1(9) . . ? C36 C31 As6 120.3(9) . . ? C31 C32 C33 123.0(13) . . ? C31 C32 H32 118.5 . . ? C33 C32 H32 118.5 . . ? C32 C33 C34 116.4(15) . . ? C32 C33 H33 121.8 . . ? C34 C33 H33 121.8 . . ? C35 C34 C33 120.6(14) . . ? C35 C34 H34 119.7 . . ? C33 C34 H34 119.7 . . ? C34 C35 C36 120.0(14) . . ? C34 C35 H35 120 . . ? C36 C35 H35 120 . . ? C31 C36 C35 120.3(13) . . ? C31 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C46 C41 C42 117.4(12) . . ? C46 C41 As6 121.4(9) . . ? C42 C41 As6 121.1(10) . . ? C43 C42 C41 122.3(14) . . ? C43 C42 H42 118.8 . . ? C41 C42 H42 118.8 . . ? C44 C43 C42 118.9(13) . . ? C44 C43 H43 120.6 . . ? C42 C43 H43 120.6 . . ? C43 C44 C45 121.3(13) . . ? C43 C44 H44 119.3 . . ? C45 C44 H44 119.4 . . ? C46 C45 C44 117.1(13) . . ? C46 C45 H45 121.5 . . ? C44 C45 H45 121.5 . . ? C41 C46 C45 122.9(13) . . ? C41 C46 H46 118.5 . . ? C45 C46 H46 118.5 . . ? As53 Pt51 S52 176.10(7) . . ? As53 Pt51 S52 93.27(7) . 6 ? S52 Pt51 S52 83.84(10) . 6 ? As53 Pt51 As56 85.97(4) . . ? S52 Pt51 As56 97.08(7) . . ? S52 Pt51 As56 176.23(7) 6 . ? As53 Pt51 Zn 128.75(3) . . ? S52 Pt51 Zn 50.82(6) . . ? S52 Pt51 Zn 50.82(6) 6 . ? As56 Pt51 Zn 127.30(3) . . ? As53 Pt51 Pt51 127.67(3) . 6 ? S52 Pt51 Pt51 48.45(6) . 6 ? S52 Pt51 Pt51 48.43(7) 6 6 ? As56 Pt51 Pt51 134.48(4) . 6 ? Zn Pt51 Pt51 58.809(19) . 6 ? Pt51 S52 Pt51 83.12(8) . 6 ? Pt51 S52 Zn 79.14(8) . . ? Pt51 S52 Zn 79.12(8) 6 . ? C61 As53 C71 102.7(5) . . ? C61 As53 C54 108.3(5) . . ? C71 As53 C54 107.3(5) . . ? C61 As53 Pt51 118.6(3) . . ? C71 As53 Pt51 112.6(4) . . ? C54 As53 Pt51 106.9(4) . . ? C55 C54 As53 107.8(9) . . ? C55 C54 H54A 110.1 . . ? As53 C54 H54A 110.1 . . ? C55 C54 H54B 110.1 . . ? As53 C54 H54B 110.1 . . ? H54A C54 H54B 108.5 . . ? C54 C55 As56 109.9(8) . . ? C54 C55 H55A 109.7 . . ? As56 C55 H55A 109.7 . . ? C54 C55 H55B 109.7 . . ? As56 C55 H55B 109.7 . . ? H55A C55 H55B 108.2 . . ? C81 As56 C55 106.1(6) . . ? C81 As56 C91 100.7(5) . . ? C55 As56 C91 105.0(6) . . ? C81 As56 Pt51 122.3(4) . . ? C55 As56 Pt51 107.8(4) . . ? C91 As56 Pt51 113.4(4) . . ? C62 C61 C66 120.2(12) . . ? C62 C61 As53 122.0(9) . . ? C66 C61 As53 117.6(9) . . ? C61 C62 C63 119.8(14) . . ? C61 C62 H62 120.1 . . ? C63 C62 H62 120.1 . . ? C62 C63 C64 118.9(12) . . ? C62 C63 H63 120.5 . . ? C64 C63 H63 120.5 . . ? C65 C64 C63 121.9(12) . . ? C65 C64 H64 119.1 . . ? C63 C64 H64 119.1 . . ? C66 C65 C64 118.7(12) . . ? C66 C65 H65 120.6 . . ? C64 C65 H65 120.6 . . ? C65 C66 C61 120.0(12) . . ? C65 C66 H66 120 . . ? C61 C66 H66 120 . . ? C72 C71 C76 121.7(13) . . ? C72 C71 As53 119.7(11) . . ? C76 C71 As53 118.6(9) . . ? C71 C72 C73 120.8(16) . . ? C71 C72 H72 119.6 . . ? C73 C72 H72 119.6 . . ? C72 C73 C74 115.5(14) . . ? C72 C73 H73 122.2 . . ? C74 C73 H73 122.2 . . ? C75 C74 C73 122.4(15) . . ? C75 C74 H74 118.8 . . ? C73 C74 H74 118.8 . . ? C74 C75 C76 121.8(17) . . ? C74 C75 H75 119.1 . . ? C76 C75 H75 119.1 . . ? C71 C76 C75 117.4(14) . . ? C71 C76 H76 121.3 . . ? C75 C76 H76 121.3 . . ? C86 C81 C82 116.5(13) . . ? C86 C81 As56 123.0(10) . . ? C82 C81 As56 120.2(10) . . ? C81 C82 C83 122.4(14) . . ? C81 C82 H82 118.8 . . ? C83 C82 H82 118.8 . . ? C84 C83 C82 118.6(16) . . ? C84 C83 H83 120.7 . . ? C82 C83 H83 120.7 . . ? C85 C84 C83 119.4(15) . . ? C85 C84 H84 120.3 . . ? C83 C84 H84 120.3 . . ? C84 C85 C86 122.0(15) . . ? C84 C85 H85 119 . . ? C86 C85 H85 119 . . ? C81 C86 C85 121.0(16) . . ? C81 C86 H86 119.5 . . ? C85 C86 H86 119.5 . . ? C96 C91 C92 119.5(13) . . ? C96 C91 As56 120.4(9) . . ? C92 C91 As56 119.9(10) . . ? C91 C92 C93 119.0(13) . . ? C91 C92 H92 120.5 . . ? C93 C92 H92 120.5 . . ? C94 C93 C92 120.3(13) . . ? C94 C93 H93 119.8 . . ? C92 C93 H93 119.8 . . ? C93 C94 C95 119.9(13) . . ? C93 C94 H94 120.1 . . ? C95 C94 H94 120.1 . . ? C96 C95 C94 119.9(12) . . ? C96 C95 H95 120.1 . . ? C94 C95 H95 120.1 . . ? C95 C96 C91 121.3(11) . . ? C95 C96 H96 119.3 . . ? C91 C96 H96 119.3 . . ? C102 C101 C106 114.4(10) . . ? C102 C101 B 124.4(10) . . ? C106 C101 B 121.1(11) . . ? C103 C102 C101 121.8(11) . . ? C103 C102 H102 119.1 . . ? C101 C102 H102 119.1 . . ? C104 C103 C102 122.6(12) . . ? C104 C103 H103 118.7 . . ? C102 C103 H103 118.7 . . ? C103 C104 C105 118.0(11) . . ? C103 C104 H104 121 . . ? C105 C104 H104 121 . . ? C106 C105 C104 119.3(12) . . ? C106 C105 H105 120.4 . . ? C104 C105 H105 120.4 . . ? C105 C106 C101 123.7(12) . . ? C105 C106 H106 118.1 . . ? C101 C106 H106 118.1 . . ? C112 C111 C116 115.8(10) . . ? C112 C111 B 120.5(10) . . ? C116 C111 B 123.5(10) . . ? C113 C112 C111 124.3(12) . . ? C113 C112 H112 117.8 . . ? C111 C112 H112 117.8 . . ? C112 C113 C114 117.5(13) . . ? C112 C113 H113 121.2 . . ? C114 C113 H113 121.2 . . ? C115 C114 C113 119.3(12) . . ? C115 C114 H114 120.4 . . ? C113 C114 H114 120.4 . . ? C114 C115 C116 122.5(13) . . ? C114 C115 H115 118.8 . . ? C116 C115 H115 118.8 . . ? C115 C116 C111 120.5(11) . . ? C115 C116 H116 119.7 . . ? C111 C116 H116 119.7 . . ? C126 C121 C122 111.9(10) . . ? C126 C121 B 126.3(10) . . ? C122 C121 B 121.8(10) . . ? C123 C122 C121 124.0(11) . . ? C123 C122 H122 118 . . ? C121 C122 H122 118 . . ? C124 C123 C122 120.7(11) . . ? C124 C123 H123 119.6 . . ? C122 C123 H123 119.6 . . ? C123 C124 C125 116.9(11) . . ? C123 C124 H124 121.6 . . ? C125 C124 H124 121.6 . . ? C126 C125 C124 121.4(11) . . ? C126 C125 H125 119.3 . . ? C124 C125 H125 119.3 . . ? C125 C126 C121 125.0(11) . . ? C125 C126 H126 117.5 . . ? C121 C126 H126 117.5 . . ? C136 C131 C132 115.5(11) . . ? C136 C131 B 122.1(10) . . ? C132 C131 B 122.4(10) . . ? C131 C132 C133 121.7(12) . . ? C131 C132 H132 119.2 . . ? C133 C132 H132 119.2 . . ? C134 C133 C132 120.3(13) . . ? C134 C133 H133 119.9 . . ? C132 C133 H133 119.9 . . ? C135 C134 C133 118.0(12) . . ? C135 C134 H134 121 . . ? C133 C134 H134 121 . . ? C134 C135 C136 119.8(11) . . ? C134 C135 H135 120.1 . . ? C136 C135 H135 120.1 . . ? C131 C136 C135 124.7(11) . . ? C131 C136 H136 117.7 . . ? C135 C136 H136 117.7 . . ? C101 B C121 110.7(9) . . ? C101 B C111 107.7(9) . . ? C121 B C111 109.1(9) . . ? C101 B C131 110.0(9) . . ? C121 B C131 110.1(9) . . ? C111 B C131 109.0(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S2 Zn Pt1 S2 -118.44(11) 6 . . . ? S52 Zn Pt1 S2 107.00(10) . . . . ? S52 Zn Pt1 S2 -118.0(3) 6 . . . ? Pt1 Zn Pt1 S2 -59.30(8) 6 . . . ? Pt51 Zn Pt1 S2 159.87(9) 6 . . . ? Pt51 Zn Pt1 S2 62.15(9) . . . . ? S2 Zn Pt1 S2 118.44(11) . . . 6 ? S52 Zn Pt1 S2 -134.56(10) . . . 6 ? S52 Zn Pt1 S2 0.4(3) 6 . . 6 ? Pt1 Zn Pt1 S2 59.14(8) 6 . . 6 ? Pt51 Zn Pt1 S2 -81.69(8) 6 . . 6 ? Pt51 Zn Pt1 S2 -179.42(10) . . . 6 ? S2 Zn Pt1 As6 178.50(9) 6 . . . ? S2 Zn Pt1 As6 -63.06(9) . . . . ? S52 Zn Pt1 As6 43.94(7) . . . . ? S52 Zn Pt1 As6 178.9(3) 6 . . . ? Pt1 Zn Pt1 As6 -122.35(4) 6 . . . ? Pt51 Zn Pt1 As6 96.81(4) 6 . . . ? Pt51 Zn Pt1 As6 -0.91(7) . . . . ? S2 Zn Pt1 As3 56.05(9) 6 . . . ? S2 Zn Pt1 As3 174.49(9) . . . . ? S52 Zn Pt1 As3 -78.51(8) . . . . ? S52 Zn Pt1 As3 56.4(3) 6 . . . ? Pt1 Zn Pt1 As3 115.19(5) 6 . . . ? Pt51 Zn Pt1 As3 -25.64(6) 6 . . . ? Pt51 Zn Pt1 As3 -123.37(5) . . . . ? S2 Zn Pt1 Pt1 -59.14(8) 6 . . 6 ? S2 Zn Pt1 Pt1 59.30(8) . . . 6 ? S52 Zn Pt1 Pt1 166.30(6) . . . 6 ? S52 Zn Pt1 Pt1 -58.7(3) 6 . . 6 ? Pt51 Zn Pt1 Pt1 -140.83(3) 6 . . 6 ? Pt51 Zn Pt1 Pt1 121.44(5) . . . 6 ? S2 Pt1 S2 Pt1 36.18(11) 6 . . 6 ? As6 Pt1 S2 Pt1 -147.41(6) . . . 6 ? As3 Pt1 S2 Pt1 -57.7(7) . . . 6 ? Zn Pt1 S2 Pt1 79.64(7) . . . 6 ? S2 Pt1 S2 Zn -43.46(8) 6 . . . ? As6 Pt1 S2 Zn 132.95(6) . . . . ? As3 Pt1 S2 Zn -137.4(6) . . . . ? Pt1 Pt1 S2 Zn -79.64(7) 6 . . . ? S2 Zn S2 Pt1 42.99(5) 6 . . . ? S52 Zn S2 Pt1 -94.00(9) . . . . ? S52 Zn S2 Pt1 160.66(11) 6 . . . ? Pt1 Zn S2 Pt1 85.89(7) 6 . . . ? Pt51 Zn S2 Pt1 -95.4(3) 6 . . . ? Pt51 Zn S2 Pt1 -147.79(4) . . . . ? S2 Zn S2 Pt1 -42.90(5) 6 . . 6 ? S52 Zn S2 Pt1 -179.89(8) . . . 6 ? S52 Zn S2 Pt1 74.77(14) 6 . . 6 ? Pt1 Zn S2 Pt1 -85.89(7) . . . 6 ? Pt51 Zn S2 Pt1 178.7(2) 6 . . 6 ? Pt51 Zn S2 Pt1 126.32(5) . . . 6 ? S2 Pt1 As3 C21 12.5(7) . . . . ? S2 Pt1 As3 C21 -80.8(3) 6 . . . ? As6 Pt1 As3 C21 102.6(3) . . . . ? Zn Pt1 As3 C21 -121.2(3) . . . . ? Pt1 Pt1 As3 C21 -41.1(3) 6 . . . ? S2 Pt1 As3 C11 140.6(7) . . . . ? S2 Pt1 As3 C11 47.4(4) 6 . . . ? As6 Pt1 As3 C11 -129.3(4) . . . . ? Zn Pt1 As3 C11 6.9(4) . . . . ? Pt1 Pt1 As3 C11 87.0(4) 6 . . . ? S2 Pt1 As3 C4 -97.9(7) . . . . ? S2 Pt1 As3 C4 168.8(4) 6 . . . ? As6 Pt1 As3 C4 -7.8(3) . . . . ? Zn Pt1 As3 C4 128.3(3) . . . . ? Pt1 Pt1 As3 C4 -151.5(3) 6 . . . ? C21 As3 C4 C5 -79.4(8) . . . . ? C11 As3 C4 C5 170.9(8) . . . . ? Pt1 As3 C4 C5 39.0(8) . . . . ? As3 C4 C5 As6 -53.3(9) . . . . ? C4 C5 As6 C41 -73.6(8) . . . . ? C4 C5 As6 C31 173.2(7) . . . . ? C4 C5 As6 Pt1 45.2(8) . . . . ? S2 Pt1 As6 C41 -91.1(4) . . . . ? S2 Pt1 As6 C41 -30.5(11) 6 . . . ? As3 Pt1 As6 C41 94.9(4) . . . . ? Zn Pt1 As6 C41 -47.0(4) . . . . ? Pt1 Pt1 As6 C41 -123.9(4) 6 . . . ? S2 Pt1 As6 C31 35.5(4) . . . . ? S2 Pt1 As6 C31 96.0(11) 6 . . . ? As3 Pt1 As6 C31 -138.6(4) . . . . ? Zn Pt1 As6 C31 79.5(4) . . . . ? Pt1 Pt1 As6 C31 2.6(4) 6 . . . ? S2 Pt1 As6 C5 157.1(4) . . . . ? S2 Pt1 As6 C5 -142.3(11) 6 . . . ? As3 Pt1 As6 C5 -16.9(3) . . . . ? Zn Pt1 As6 C5 -158.8(3) . . . . ? Pt1 Pt1 As6 C5 124.3(3) 6 . . . ? C21 As3 C11 C16 -92.5(10) . . . . ? C4 As3 C11 C16 14.2(11) . . . . ? Pt1 As3 C11 C16 136.3(9) . . . . ? C21 As3 C11 C12 90.6(11) . . . . ? C4 As3 C11 C12 -162.7(10) . . . . ? Pt1 As3 C11 C12 -40.7(11) . . . . ? C16 C11 C12 C13 3(2) . . . . ? As3 C11 C12 C13 179.5(11) . . . . ? C11 C12 C13 C14 0(2) . . . . ? C12 C13 C14 C15 -3(2) . . . . ? C13 C14 C15 C16 5(2) . . . . ? C12 C11 C16 C15 -1.1(19) . . . . ? As3 C11 C16 C15 -178.0(10) . . . . ? C14 C15 C16 C11 -3(2) . . . . ? C11 As3 C21 C22 20.1(10) . . . . ? C4 As3 C21 C22 -89.5(9) . . . . ? Pt1 As3 C21 C22 156.8(8) . . . . ? C11 As3 C21 C26 -159.2(8) . . . . ? C4 As3 C21 C26 91.1(9) . . . . ? Pt1 As3 C21 C26 -22.6(9) . . . . ? C26 C21 C22 C23 -1.2(16) . . . . ? As3 C21 C22 C23 179.4(9) . . . . ? C21 C22 C23 C24 -3.4(19) . . . . ? C22 C23 C24 C25 4(2) . . . . ? C23 C24 C25 C26 1(2) . . . . ? C24 C25 C26 C21 -5.8(19) . . . . ? C22 C21 C26 C25 5.8(15) . . . . ? As3 C21 C26 C25 -174.8(9) . . . . ? C41 As6 C31 C32 164.7(10) . . . . ? C5 As6 C31 C32 -85.4(11) . . . . ? Pt1 As6 C31 C32 35.6(11) . . . . ? C41 As6 C31 C36 -11.1(10) . . . . ? C5 As6 C31 C36 98.8(10) . . . . ? Pt1 As6 C31 C36 -140.1(8) . . . . ? C36 C31 C32 C33 -3(2) . . . . ? As6 C31 C32 C33 -178.4(12) . . . . ? C31 C32 C33 C34 0(2) . . . . ? C32 C33 C34 C35 3(2) . . . . ? C33 C34 C35 C36 -3(2) . . . . ? C32 C31 C36 C35 2.4(18) . . . . ? As6 C31 C36 C35 178.1(9) . . . . ? C34 C35 C36 C31 0(2) . . . . ? C31 As6 C41 C46 -116.1(11) . . . . ? C5 As6 C41 C46 130.4(11) . . . . ? Pt1 As6 C41 C46 16.0(12) . . . . ? C31 As6 C41 C42 68.4(11) . . . . ? C5 As6 C41 C42 -45.1(11) . . . . ? Pt1 As6 C41 C42 -159.5(9) . . . . ? C46 C41 C42 C43 0(2) . . . . ? As6 C41 C42 C43 175.7(11) . . . . ? C41 C42 C43 C44 -2(2) . . . . ? C42 C43 C44 C45 4(3) . . . . ? C43 C44 C45 C46 -4(2) . . . . ? C42 C41 C46 C45 0(2) . . . . ? As6 C41 C46 C45 -175.4(11) . . . . ? C44 C45 C46 C41 1(2) . . . . ? S2 Zn Pt51 As53 57.6(3) 6 . . . ? S2 Zn Pt51 As53 -78.32(7) . . . . ? S52 Zn Pt51 As53 175.02(9) . . . . ? S52 Zn Pt51 As53 55.96(10) 6 . . . ? Pt1 Zn Pt51 As53 -124.11(5) . . . . ? Pt1 Zn Pt51 As53 -24.85(6) 6 . . . ? Pt51 Zn Pt51 As53 115.48(5) 6 . . . ? S2 Zn Pt51 S52 -117.4(3) 6 . . . ? S2 Zn Pt51 S52 106.66(10) . . . . ? S52 Zn Pt51 S52 -119.06(11) 6 . . . ? Pt1 Zn Pt51 S52 60.87(8) . . . . ? Pt1 Zn Pt51 S52 160.13(8) 6 . . . ? Pt51 Zn Pt51 S52 -59.54(8) 6 . . . ? S2 Zn Pt51 S52 1.6(3) 6 . . 6 ? S2 Zn Pt51 S52 -134.27(11) . . . 6 ? S52 Zn Pt51 S52 119.06(11) . . . 6 ? Pt1 Zn Pt51 S52 179.93(10) . . . 6 ? Pt1 Zn Pt51 S52 -80.81(9) 6 . . 6 ? Pt51 Zn Pt51 S52 59.52(9) 6 . . 6 ? S2 Zn Pt51 As56 177.5(3) 6 . . . ? S2 Zn Pt51 As56 41.56(8) . . . . ? S52 Zn Pt51 As56 -65.10(9) . . . . ? S52 Zn Pt51 As56 175.83(10) 6 . . . ? Pt1 Zn Pt51 As56 -4.23(8) . . . . ? Pt1 Zn Pt51 As56 95.03(4) 6 . . . ? Pt51 Zn Pt51 As56 -124.65(5) 6 . . . ? S2 Zn Pt51 Pt51 -57.9(3) 6 . . 6 ? S2 Zn Pt51 Pt51 166.21(6) . . . 6 ? S52 Zn Pt51 Pt51 59.54(8) . . . 6 ? S52 Zn Pt51 Pt51 -59.52(9) 6 . . 6 ? Pt1 Zn Pt51 Pt51 120.42(5) . . . 6 ? Pt1 Zn Pt51 Pt51 -140.33(3) 6 . . 6 ? As53 Pt51 S52 Pt51 -5.1(11) . . . 6 ? S52 Pt51 S52 Pt51 37.23(11) 6 . . 6 ? As56 Pt51 S52 Pt51 -146.45(6) . . . 6 ? Zn Pt51 S52 Pt51 80.19(7) . . . 6 ? As53 Pt51 S52 Zn -85.3(11) . . . . ? S52 Pt51 S52 Zn -42.96(8) 6 . . . ? As56 Pt51 S52 Zn 133.36(6) . . . . ? Pt51 Pt51 S52 Zn -80.19(7) 6 . . . ? S2 Zn S52 Pt51 160.28(11) 6 . . . ? S2 Zn S52 Pt51 -94.53(9) . . . . ? S52 Zn S52 Pt51 42.50(5) 6 . . . ? Pt1 Zn S52 Pt51 -148.31(4) . . . . ? Pt1 Zn S52 Pt51 -94.9(3) 6 . . . ? Pt51 Zn S52 Pt51 84.99(7) 6 . . . ? S2 Zn S52 Pt51 75.29(14) 6 . . 6 ? S2 Zn S52 Pt51 -179.53(8) . . . 6 ? S52 Zn S52 Pt51 -42.49(4) 6 . . 6 ? Pt1 Zn S52 Pt51 126.69(5) . . . 6 ? Pt1 Zn S52 Pt51 -179.9(2) 6 . . 6 ? Pt51 Zn S52 Pt51 -84.99(7) . . . 6 ? S52 Pt51 As53 C61 79.7(11) . . . . ? S52 Pt51 As53 C61 37.6(4) 6 . . . ? As56 Pt51 As53 C61 -138.7(4) . . . . ? Zn Pt51 As53 C61 -2.4(4) . . . . ? Pt51 Pt51 As53 C61 74.9(4) 6 . . . ? S52 Pt51 As53 C71 -40.1(11) . . . . ? S52 Pt51 As53 C71 -82.2(4) 6 . . . ? As56 Pt51 As53 C71 101.5(4) . . . . ? Zn Pt51 As53 C71 -122.3(4) . . . . ? Pt51 Pt51 As53 C71 -44.9(4) 6 . . . ? S52 Pt51 As53 C54 -157.7(11) . . . . ? S52 Pt51 As53 C54 160.2(4) 6 . . . ? As56 Pt51 As53 C54 -16.1(4) . . . . ? Zn Pt51 As53 C54 120.2(4) . . . . ? Pt51 Pt51 As53 C54 -162.5(4) 6 . . . ? C61 As53 C54 C55 172.0(8) . . . . ? C71 As53 C54 C55 -77.7(9) . . . . ? Pt51 As53 C54 C55 43.2(9) . . . . ? As53 C54 C55 As56 -50.3(11) . . . . ? C54 C55 As56 C81 169.4(9) . . . . ? C54 C55 As56 C91 -84.5(10) . . . . ? C54 C55 As56 Pt51 36.8(10) . . . . ? As53 Pt51 As56 C81 -130.4(5) . . . . ? S52 Pt51 As56 C81 47.2(5) . . . . ? S52 Pt51 As56 C81 151.1(12) 6 . . . ? Zn Pt51 As56 C81 92.3(5) . . . . ? Pt51 Pt51 As56 C81 11.7(5) 6 . . . ? As53 Pt51 As56 C55 -7.1(5) . . . . ? S52 Pt51 As56 C55 170.4(5) . . . . ? S52 Pt51 As56 C55 -85.6(12) 6 . . . ? Zn Pt51 As56 C55 -144.5(5) . . . . ? Pt51 Pt51 As56 C55 135.0(5) 6 . . . ? As53 Pt51 As56 C91 108.7(4) . . . . ? S52 Pt51 As56 C91 -73.7(4) . . . . ? S52 Pt51 As56 C91 30.2(12) 6 . . . ? Zn Pt51 As56 C91 -28.6(4) . . . . ? Pt51 Pt51 As56 C91 -109.2(4) 6 . . . ? C71 As53 C61 C62 -26.4(11) . . . . ? C54 As53 C61 C62 86.9(11) . . . . ? Pt51 As53 C61 C62 -151.2(9) . . . . ? C71 As53 C61 C66 159.1(9) . . . . ? C54 As53 C61 C66 -87.6(10) . . . . ? Pt51 As53 C61 C66 34.3(10) . . . . ? C66 C61 C62 C63 -6(2) . . . . ? As53 C61 C62 C63 179.4(11) . . . . ? C61 C62 C63 C64 5(2) . . . . ? C62 C63 C64 C65 -4(3) . . . . ? C63 C64 C65 C66 3(2) . . . . ? C64 C65 C66 C61 -4(2) . . . . ? C62 C61 C66 C65 5.7(19) . . . . ? As53 C61 C66 C65 -179.7(10) . . . . ? C61 As53 C71 C72 85.6(11) . . . . ? C54 As53 C71 C72 -28.5(12) . . . . ? Pt51 As53 C71 C72 -145.8(10) . . . . ? C61 As53 C71 C76 -97.1(10) . . . . ? C54 As53 C71 C76 148.8(10) . . . . ? Pt51 As53 C71 C76 31.5(11) . . . . ? C76 C71 C72 C73 0(2) . . . . ? As53 C71 C72 C73 177.7(10) . . . . ? C71 C72 C73 C74 4(2) . . . . ? C72 C73 C74 C75 -3(2) . . . . ? C73 C74 C75 C76 -2(3) . . . . ? C72 C71 C76 C75 -5(2) . . . . ? As53 C71 C76 C75 177.2(11) . . . . ? C74 C75 C76 C71 6(2) . . . . ? C55 As56 C81 C86 11.1(14) . . . . ? C91 As56 C81 C86 -98.1(13) . . . . ? Pt51 As56 C81 C86 135.1(11) . . . . ? C55 As56 C81 C82 -175.3(12) . . . . ? C91 As56 C81 C82 75.5(12) . . . . ? Pt51 As56 C81 C82 -51.2(13) . . . . ? C86 C81 C82 C83 -5(2) . . . . ? As56 C81 C82 C83 -178.8(13) . . . . ? C81 C82 C83 C84 4(3) . . . . ? C82 C83 C84 C85 -3(3) . . . . ? C83 C84 C85 C86 2(3) . . . . ? C82 C81 C86 C85 4(2) . . . . ? As56 C81 C86 C85 178.0(13) . . . . ? C84 C85 C86 C81 -3(3) . . . . ? C81 As56 C91 C96 -123.7(10) . . . . ? C55 As56 C91 C96 126.2(10) . . . . ? Pt51 As56 C91 C96 8.7(11) . . . . ? C81 As56 C91 C92 52.6(11) . . . . ? C55 As56 C91 C92 -57.5(11) . . . . ? Pt51 As56 C91 C92 -175.0(9) . . . . ? C96 C91 C92 C93 -0.2(19) . . . . ? As56 C91 C92 C93 -176.5(10) . . . . ? C91 C92 C93 C94 2(2) . . . . ? C92 C93 C94 C95 -1(2) . . . . ? C93 C94 C95 C96 -1(2) . . . . ? C94 C95 C96 C91 3(2) . . . . ? C92 C91 C96 C95 -2.2(19) . . . . ? As56 C91 C96 C95 174.1(10) . . . . ? C106 C101 C102 C103 -1.5(17) . . . . ? B C101 C102 C103 -177.8(11) . . . . ? C101 C102 C103 C104 2.8(19) . . . . ? C102 C103 C104 C105 -1.1(18) . . . . ? C103 C104 C105 C106 -1.8(18) . . . . ? C104 C105 C106 C101 3.2(19) . . . . ? C102 C101 C106 C105 -1.5(17) . . . . ? B C101 C106 C105 175.0(11) . . . . ? C116 C111 C112 C113 -1.9(16) . . . . ? B C111 C112 C113 174.2(11) . . . . ? C111 C112 C113 C114 3.3(17) . . . . ? C112 C113 C114 C115 -2.7(17) . . . . ? C113 C114 C115 C116 1.0(19) . . . . ? C114 C115 C116 C111 0.4(18) . . . . ? C112 C111 C116 C115 0.0(16) . . . . ? B C111 C116 C115 -176.0(11) . . . . ? C126 C121 C122 C123 -1.8(17) . . . . ? B C121 C122 C123 180.0(12) . . . . ? C121 C122 C123 C124 4(2) . . . . ? C122 C123 C124 C125 -4.4(19) . . . . ? C123 C124 C125 C126 3.6(18) . . . . ? C124 C125 C126 C121 -2.0(19) . . . . ? C122 C121 C126 C125 1.0(17) . . . . ? B C121 C126 C125 179.1(11) . . . . ? C136 C131 C132 C133 2.1(18) . . . . ? B C131 C132 C133 179.9(12) . . . . ? C131 C132 C133 C134 -3(2) . . . . ? C132 C133 C134 C135 1(2) . . . . ? C133 C134 C135 C136 2(2) . . . . ? C132 C131 C136 C135 0.7(18) . . . . ? B C131 C136 C135 -177.2(11) . . . . ? C134 C135 C136 C131 -3(2) . . . . ? C102 C101 B C121 -18.2(15) . . . . ? C106 C101 B C121 165.7(10) . . . . ? C102 C101 B C111 -137.5(11) . . . . ? C106 C101 B C111 46.5(14) . . . . ? C102 C101 B C131 103.8(13) . . . . ? C106 C101 B C131 -72.3(13) . . . . ? C126 C121 B C101 -99.0(13) . . . . ? C122 C121 B C101 78.9(13) . . . . ? C126 C121 B C111 19.4(15) . . . . ? C122 C121 B C111 -162.7(10) . . . . ? C126 C121 B C131 139.0(11) . . . . ? C122 C121 B C131 -43.0(14) . . . . ? C112 C111 B C101 52.8(13) . . . . ? C116 C111 B C101 -131.4(11) . . . . ? C112 C111 B C121 -67.5(12) . . . . ? C116 C111 B C121 108.3(12) . . . . ? C112 C111 B C131 172.2(9) . . . . ? C116 C111 B C131 -12.1(14) . . . . ? C136 C131 B C101 -155.9(11) . . . . ? C132 C131 B C101 26.4(15) . . . . ? C136 C131 B C121 -33.6(14) . . . . ? C132 C131 B C121 148.8(11) . . . . ? C136 C131 B C111 86.1(13) . . . . ? C132 C131 B C111 -91.5(13) . . . . ? _chemical_name_common ; tetrakis((mu!3$-Sulfido)-(1,2-bis(diphenylarsino)ethane)- platinum)-zinc(ii) bis(tetraphenylborate) ; data_ub07fb1n _database_code_depnum_ccdc_archive 'CCDC 262981' _audit_creation_date 2005-01-28T20:02:31-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; tetrakis((\m~3~-Sulfido)-(1,2-bis(diphenylarsino)ethane)-platinum)-mercury(ii) chloride hydrogen-dichloride ethanol water solvate ; _chemical_formula_moiety '(C104 H96 As8 Hg Pt4 S4), 1.5Cl, 0.5(Cl H Cl), 2.5(C2 H6 O), H2 O' _chemical_formula_sum 'C109 H113.5 As8 Cl2.5 Hg O3.5 Pt4 S4' _chemical_formula_weight 3276.67 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _space_group_name_Hall '-C 2yc' _space_group_IT_number 15 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 49.719(8) _cell_length_b 15.207(3) _cell_length_c 29.137(5) _cell_angle_alpha 90 _cell_angle_beta 103.427(3) _cell_angle_gamma 90 _cell_volume 21428(7) _cell_formula_units_Z 8 _cell_measurement_temperature 120.0(1) _cell_measurement_reflns_used 1011 _cell_measurement_theta_min 3.06 _cell_measurement_theta_max 26.1 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.03 _exptl_crystal_density_diffrn 2.031 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 12464 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 9.275 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS Sheldrick,G.M. (1997). University of Gottingen, Germany. ; _exptl_absorpt_correction_T_min 0.221 _exptl_absorpt_correction_T_max 0.757 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 120.0(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_measurement_device_type 'CCD Bruker Platform' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.1284 _diffrn_reflns_av_unetI/netI 0.1045 _diffrn_reflns_number 91017 _diffrn_reflns_limit_h_min -62 _diffrn_reflns_limit_h_max 60 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 26.47 _diffrn_reflns_theta_full 26.47 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _reflns_number_total 21990 _reflns_number_gt 13193 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'BRUKER Smart' _computing_cell_refinement 'BRUKER Smart' _computing_data_reduction 'BRUKER Saint' _computing_structure_solution 'DIRDIF (Beurskeins et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+38.1791P] 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_number_reflns 21990 _refine_ls_number_parameters 1174 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.1137 _refine_ls_R_factor_gt 0.0449 _refine_ls_wR_factor_ref 0.1118 _refine_ls_wR_factor_gt 0.0859 _refine_ls_goodness_of_fit_ref 0.989 _refine_ls_restrained_S_all 0.991 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.376 _refine_diff_density_min -2.158 _refine_diff_density_rms 0.275 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Hg Hg -2.3894 9.2266 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 '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' 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 Hg1 Hg 0.135196(10) 0.87564(3) 0.587921(17) 0.02615(11) Uani 1 1 d . . . Pt1 Pt 0.142095(9) 0.66848(3) 0.639504(15) 0.01863(10) Uani 1 1 d . . . Pt2 Pt 0.152399(9) 1.06294(3) 0.584263(15) 0.01544(10) Uani 1 1 d . . . Pt3 Pt 0.133968(9) 0.70275(3) 0.532717(15) 0.01836(10) Uani 1 1 d . . . Pt4 Pt 0.104560(9) 1.02968(3) 0.644079(15) 0.01686(10) Uani 1 1 d . . . As1 As 0.10317(2) 1.05500(7) 0.72371(4) 0.0200(3) Uani 1 1 d . . . As2 As 0.05569(2) 1.03947(7) 0.62890(4) 0.0211(3) Uani 1 1 d . . . As3 As 0.17816(2) 0.63192(7) 0.70542(4) 0.0198(2) Uani 1 1 d . . . As4 As 0.11618(2) 0.56235(7) 0.66928(4) 0.0214(3) Uani 1 1 d . . . As5 As 0.16512(2) 0.66772(8) 0.48505(4) 0.0222(3) Uani 1 1 d . . . As6 As 0.09889(2) 0.65960(8) 0.46700(4) 0.0229(3) Uani 1 1 d . . . As7 As 0.19943(2) 1.10536(7) 0.60459(4) 0.0185(2) Uani 1 1 d . . . As8 As 0.15263(2) 1.12197(7) 0.50865(4) 0.0188(2) Uani 1 1 d . . . S1 S 0.10648(5) 1.00783(17) 0.56519(10) 0.0172(6) Uani 1 1 d . . . S2 S 0.15230(6) 1.00914(18) 0.65995(9) 0.0181(6) Uani 1 1 d . . . S3 S 0.16833(6) 0.75318(17) 0.59845(10) 0.0193(6) Uani 1 1 d . . . S4 S 0.10407(6) 0.72250(18) 0.58379(10) 0.0216(6) Uani 1 1 d . . . C1 C 0.0652(2) 1.0791(8) 0.7264(4) 0.029(3) Uani 1 1 d . . . H1A H 0.0625 1.0661 0.7583 0.035 Uiso 1 1 calc R . . H1B H 0.0608 1.1419 0.7193 0.035 Uiso 1 1 calc R . . C2 C 0.0461(2) 1.0207(7) 0.6896(4) 0.027(3) Uani 1 1 d . . . H2A H 0.0265 1.0366 0.6873 0.033 Uiso 1 1 calc R . . H2B H 0.0487 0.9581 0.6990 0.033 Uiso 1 1 calc R . . C3 C 0.1661(2) 0.5290(7) 0.7360(4) 0.023(3) Uani 1 1 d . . . H3A H 0.1694 0.4747 0.7194 0.028 Uiso 1 1 calc R . . H3B H 0.1768 0.5250 0.7691 0.028 Uiso 1 1 calc R . . C4 C 0.1357(2) 0.5373(7) 0.7347(4) 0.023(3) Uani 1 1 d . . . H4A H 0.1327 0.5856 0.7557 0.028 Uiso 1 1 calc R . . H4B H 0.1288 0.4820 0.7456 0.028 Uiso 1 1 calc R . . C5 C 0.1430(3) 0.6471(8) 0.4215(4) 0.033(3) Uani 1 1 d . . . H5A H 0.1388 0.7040 0.4049 0.040 Uiso 1 1 calc R . . H5B H 0.1537 0.6107 0.4038 0.040 Uiso 1 1 calc R . . C6 C 0.1167(3) 0.6016(9) 0.4229(4) 0.036(3) Uani 1 1 d . . . H6A H 0.1206 0.5396 0.4326 0.043 Uiso 1 1 calc R . . H6B H 0.1042 0.6019 0.3911 0.043 Uiso 1 1 calc R . . C7 C 0.2099(2) 1.1412(8) 0.5473(4) 0.029(3) Uani 1 1 d . . . H7A H 0.2266 1.1790 0.5553 0.035 Uiso 1 1 calc R . . H7B H 0.2144 1.0887 0.5304 0.035 Uiso 1 1 calc R . . C8 C 0.1861(2) 1.1918(8) 0.5159(4) 0.028(3) Uani 1 1 d . . . H8A H 0.1901 1.2028 0.4847 0.033 Uiso 1 1 calc R . . H8B H 0.1837 1.2492 0.5305 0.033 Uiso 1 1 calc R . . C9 C 0.1114(2) 0.9523(7) 0.7635(4) 0.025(3) Uani 1 1 d . . . C10 C 0.1125(3) 0.9583(8) 0.8114(4) 0.029(3) Uani 1 1 d . . . H10 H 0.1104 1.0141 0.8248 0.035 Uiso 1 1 calc R . . C11 C 0.1168(3) 0.8847(9) 0.8402(5) 0.040(3) Uani 1 1 d . . . H11 H 0.1179 0.8890 0.8731 0.048 Uiso 1 1 calc R . . C12 C 0.1193(3) 0.8051(9) 0.8192(4) 0.037(3) Uani 1 1 d . . . H12 H 0.1224 0.7538 0.8383 0.044 Uiso 1 1 calc R . . C13 C 0.1176(3) 0.7971(8) 0.7714(4) 0.031(3) Uani 1 1 d . . . H13 H 0.1194 0.7412 0.7578 0.038 Uiso 1 1 calc R . . C14 C 0.1131(2) 0.8719(8) 0.7436(4) 0.028(3) Uani 1 1 d . . . H14 H 0.1112 0.8673 0.7105 0.034 Uiso 1 1 calc R . . C15 C 0.1247(2) 1.1496(7) 0.7580(4) 0.020(2) Uani 1 1 d . . . C16 C 0.1116(3) 1.2215(8) 0.7732(4) 0.031(3) Uani 1 1 d . . . H16 H 0.0920 1.2230 0.7680 0.037 Uiso 1 1 calc R . . C17 C 0.1277(3) 1.2917(8) 0.7965(4) 0.036(3) Uani 1 1 d . . . H17 H 0.1190 1.3405 0.8075 0.043 Uiso 1 1 calc R . . C18 C 0.1560(3) 1.2896(8) 0.8031(4) 0.032(3) Uani 1 1 d . . . H18 H 0.1666 1.3384 0.8175 0.039 Uiso 1 1 calc R . . C19 C 0.1693(3) 1.2183(8) 0.7895(4) 0.030(3) Uani 1 1 d . . . H19 H 0.1889 1.2161 0.7958 0.036 Uiso 1 1 calc R . . C20 C 0.1532(3) 1.1492(8) 0.7660(4) 0.030(3) Uani 1 1 d . . . H20 H 0.1622 1.1007 0.7553 0.036 Uiso 1 1 calc R . . C21 C 0.0346(2) 0.9527(7) 0.5876(4) 0.024(3) Uani 1 1 d . . . C22 C 0.0076(3) 0.9702(9) 0.5634(5) 0.041(3) Uani 1 1 d . . . H22 H -0.0006 1.0261 0.5658 0.049 Uiso 1 1 calc R . . C23 C -0.0075(3) 0.9030(9) 0.5351(5) 0.047(4) Uani 1 1 d . . . H23 H -0.0259 0.9140 0.5181 0.057 Uiso 1 1 calc R . . C24 C 0.0041(3) 0.8226(10) 0.5319(5) 0.053(4) Uani 1 1 d . . . H24 H -0.0064 0.7774 0.5134 0.064 Uiso 1 1 calc R . . C25 C 0.0320(3) 0.8071(9) 0.5565(5) 0.048(4) Uani 1 1 d . . . H25 H 0.0406 0.7518 0.5543 0.058 Uiso 1 1 calc R . . C26 C 0.0463(3) 0.8734(8) 0.5832(5) 0.038(3) Uani 1 1 d . . . H26 H 0.0650 0.8636 0.5992 0.046 Uiso 1 1 calc R . . C27 C 0.0395(2) 1.1531(8) 0.6085(4) 0.025(3) Uani 1 1 d . . . C28 C 0.0166(3) 1.1836(8) 0.6214(5) 0.046(4) Uani 1 1 d . . . H28 H 0.0080 1.1483 0.6408 0.055 Uiso 1 1 calc R . . C29 C 0.0055(3) 1.2665(9) 0.6063(5) 0.052(4) Uani 1 1 d . . . H29 H -0.0109 1.2866 0.6141 0.062 Uiso 1 1 calc R . . C30 C 0.0191(3) 1.3181(7) 0.5798(5) 0.034(3) Uani 1 1 d . . . H30 H 0.0119 1.3744 0.5693 0.040 Uiso 1 1 calc R . . C31 C 0.0433(3) 1.2883(8) 0.5684(4) 0.034(3) Uani 1 1 d . . . H31 H 0.0531 1.3252 0.5516 0.041 Uiso 1 1 calc R . . C32 C 0.0528(2) 1.2054(8) 0.5816(4) 0.030(3) Uani 1 1 d . . . H32 H 0.0686 1.1835 0.5722 0.036 Uiso 1 1 calc R . . C33 C 0.2154(2) 0.6075(7) 0.7007(4) 0.022(3) Uani 1 1 d . . . C34 C 0.2373(2) 0.6094(8) 0.7404(5) 0.032(3) Uani 1 1 d . . . H34 H 0.2342 0.6242 0.7704 0.039 Uiso 1 1 calc R . . C35 C 0.2636(3) 0.5893(9) 0.7354(5) 0.042(4) Uani 1 1 d . . . H35 H 0.2786 0.5909 0.7624 0.050 Uiso 1 1 calc R . . C36 C 0.2688(3) 0.5674(8) 0.6929(5) 0.035(3) Uani 1 1 d . . . H36 H 0.2870 0.5540 0.6905 0.041 Uiso 1 1 calc R . . C37 C 0.2470(3) 0.5649(8) 0.6531(4) 0.029(3) Uani 1 1 d . . . H37 H 0.2501 0.5492 0.6233 0.035 Uiso 1 1 calc R . . C38 C 0.2205(3) 0.5855(8) 0.6577(4) 0.031(3) Uani 1 1 d . . . H38 H 0.2056 0.5845 0.6305 0.037 Uiso 1 1 calc R . . C39 C 0.1828(2) 0.7250(7) 0.7515(4) 0.020(2) Uani 1 1 d . . . C40 C 0.1858(2) 0.7088(7) 0.7999(4) 0.024(3) Uani 1 1 d . . . H40 H 0.1857 0.6505 0.8115 0.029 Uiso 1 1 calc R . . C41 C 0.1891(2) 0.7799(8) 0.8302(4) 0.031(3) Uani 1 1 d . . . H41 H 0.1919 0.7699 0.8631 0.037 Uiso 1 1 calc R . . C42 C 0.1883(3) 0.8635(8) 0.8139(4) 0.035(3) Uani 1 1 d . . . H42 H 0.1902 0.9109 0.8356 0.042 Uiso 1 1 calc R . . C43 C 0.1848(2) 0.8819(8) 0.7655(4) 0.030(3) Uani 1 1 d . . . H43 H 0.1844 0.9407 0.7544 0.036 Uiso 1 1 calc R . . C44 C 0.1820(2) 0.8116(7) 0.7346(4) 0.023(3) Uani 1 1 d . . . H44 H 0.1795 0.8221 0.7018 0.028 Uiso 1 1 calc R . . C45 C 0.1168(3) 0.4482(7) 0.6384(4) 0.029(3) Uani 1 1 d . . . C46 C 0.1156(3) 0.3697(8) 0.6625(4) 0.030(3) Uani 1 1 d . . . H46 H 0.1138 0.3697 0.6943 0.036 Uiso 1 1 calc R . . C47 C 0.1170(3) 0.2926(7) 0.6390(5) 0.034(3) Uani 1 1 d . . . H47 H 0.1162 0.2386 0.6550 0.041 Uiso 1 1 calc R . . C48 C 0.1195(3) 0.2906(8) 0.5938(5) 0.034(3) Uani 1 1 d . . . H48 H 0.1206 0.2359 0.5785 0.041 Uiso 1 1 calc R . . C49 C 0.1203(3) 0.3665(8) 0.5705(4) 0.036(3) Uani 1 1 d . . . H49 H 0.1222 0.3652 0.5388 0.043 Uiso 1 1 calc R . . C50 C 0.1185(3) 0.4466(8) 0.5921(5) 0.038(3) Uani 1 1 d . . . H50 H 0.1184 0.4999 0.5751 0.045 Uiso 1 1 calc R . . C51 C 0.0783(2) 0.5850(8) 0.6692(4) 0.026(3) Uani 1 1 d . . . C52 C 0.0590(3) 0.5203(10) 0.6646(5) 0.047(4) Uani 1 1 d . . . H52 H 0.0638 0.4614 0.6592 0.056 Uiso 1 1 calc R . . C53 C 0.0322(3) 0.5403(11) 0.6679(6) 0.059(5) Uani 1 1 d . . . H53 H 0.0191 0.4942 0.6664 0.071 Uiso 1 1 calc R . . C54 C 0.0243(3) 0.6251(11) 0.6733(5) 0.052(4) Uani 1 1 d . . . H54 H 0.0058 0.6381 0.6746 0.062 Uiso 1 1 calc R . . C55 C 0.0431(3) 0.6898(9) 0.6768(5) 0.045(4) Uani 1 1 d . . . H55 H 0.0377 0.7485 0.6814 0.054 Uiso 1 1 calc R . . C56 C 0.0700(3) 0.6736(8) 0.6740(4) 0.035(3) Uani 1 1 d . . . H56 H 0.0827 0.7206 0.6752 0.042 Uiso 1 1 calc R . . C57 C 0.1840(2) 0.5576(7) 0.5057(4) 0.026(3) Uani 1 1 d . . . C58 C 0.2040(4) 0.5239(11) 0.4855(8) 0.113(10) Uani 1 1 d . . . H58 H 0.2081 0.5515 0.4587 0.136 Uiso 1 1 calc R . . C59 C 0.2183(4) 0.4494(11) 0.5045(9) 0.112(10) Uani 1 1 d . . . H59 H 0.2324 0.4270 0.4908 0.134 Uiso 1 1 calc R . . C60 C 0.2127(3) 0.4079(8) 0.5417(6) 0.046(4) Uani 1 1 d . . . H60 H 0.2229 0.3571 0.5544 0.056 Uiso 1 1 calc R . . C61 C 0.1929(4) 0.4387(9) 0.5604(5) 0.062(5) Uani 1 1 d . . . H61 H 0.1882 0.4083 0.5859 0.074 Uiso 1 1 calc R . . C62 C 0.1789(3) 0.5154(9) 0.5432(5) 0.052(4) Uani 1 1 d . . . H62 H 0.1654 0.5384 0.5583 0.062 Uiso 1 1 calc R . . C63 C 0.1944(2) 0.7461(8) 0.4763(4) 0.027(3) Uani 1 1 d . . . C64 C 0.2060(3) 0.7312(9) 0.4374(5) 0.037(3) Uani 1 1 d . . . H64 H 0.1994 0.6853 0.4156 0.044 Uiso 1 1 calc R . . C65 C 0.2274(3) 0.7848(10) 0.4315(6) 0.054(5) Uani 1 1 d . . . H65 H 0.2356 0.7754 0.4056 0.065 Uiso 1 1 calc R . . C66 C 0.2367(3) 0.8506(10) 0.4624(6) 0.054(5) Uani 1 1 d . . . H66 H 0.2512 0.8872 0.4573 0.065 Uiso 1 1 calc R . . C67 C 0.2257(3) 0.8661(8) 0.5008(5) 0.040(4) Uani 1 1 d . . . H67 H 0.2328 0.9116 0.5226 0.049 Uiso 1 1 calc R . . C68 C 0.2035(3) 0.8120(8) 0.5068(5) 0.038(3) Uani 1 1 d . . . H68 H 0.1950 0.8223 0.5324 0.045 Uiso 1 1 calc R . . C69 C 0.0692(2) 0.5792(7) 0.4715(4) 0.024(3) Uani 1 1 d . . . C70 C 0.0631(2) 0.5612(7) 0.5141(4) 0.027(3) Uani 1 1 d . . . H70 H 0.0733 0.5880 0.5423 0.033 Uiso 1 1 calc R . . C71 C 0.0415(3) 0.5024(8) 0.5151(5) 0.038(3) Uani 1 1 d . . . H71 H 0.0369 0.4898 0.5443 0.045 Uiso 1 1 calc R . . C72 C 0.0270(3) 0.4632(8) 0.4751(5) 0.038(3) Uani 1 1 d . . . H72 H 0.0127 0.4225 0.4766 0.046 Uiso 1 1 calc R . . C73 C 0.0330(3) 0.4822(8) 0.4331(5) 0.042(4) Uani 1 1 d . . . H73 H 0.0224 0.4555 0.4052 0.050 Uiso 1 1 calc R . . C74 C 0.0543(3) 0.5399(8) 0.4299(5) 0.037(3) Uani 1 1 d . . . H74 H 0.0585 0.5522 0.4004 0.045 Uiso 1 1 calc R . . C75 C 0.0796(2) 0.7603(8) 0.4341(4) 0.030(3) Uani 1 1 d . . . C76 C 0.0707(3) 0.7588(10) 0.3850(5) 0.048(4) Uani 1 1 d . . . H76 H 0.0742 0.7091 0.3674 0.058 Uiso 1 1 calc R . . C77 C 0.0564(3) 0.8326(15) 0.3619(7) 0.077(7) Uani 1 1 d . . . H77 H 0.0502 0.8334 0.3285 0.092 Uiso 1 1 calc R . . C78 C 0.0517(3) 0.9019(12) 0.3879(8) 0.071(6) Uani 1 1 d . . . H78 H 0.0420 0.9513 0.3722 0.086 Uiso 1 1 calc R . . C79 C 0.0605(3) 0.9033(9) 0.4361(7) 0.060(5) Uani 1 1 d . . . H79 H 0.0571 0.9535 0.4533 0.072 Uiso 1 1 calc R . . C80 C 0.0745(3) 0.8303(8) 0.4602(5) 0.042(4) Uani 1 1 d . . . H80 H 0.0804 0.8298 0.4936 0.050 Uiso 1 1 calc R . . C81 C 0.2273(2) 1.0169(8) 0.6295(4) 0.027(3) Uani 1 1 d . . . C82 C 0.2197(2) 0.9398(8) 0.6488(5) 0.032(3) Uani 1 1 d . . . H82 H 0.2010 0.9299 0.6501 0.039 Uiso 1 1 calc R . . C83 C 0.2402(3) 0.8767(8) 0.6664(5) 0.043(4) Uani 1 1 d . . . H83 H 0.2353 0.8240 0.6799 0.051 Uiso 1 1 calc R . . C84 C 0.2670(3) 0.8900(9) 0.6643(5) 0.044(4) Uani 1 1 d . . . H84 H 0.2805 0.8463 0.6755 0.053 Uiso 1 1 calc R . . C85 C 0.2743(2) 0.9685(8) 0.6456(4) 0.033(3) Uani 1 1 d . . . H85 H 0.2931 0.9788 0.6454 0.040 Uiso 1 1 calc R . . C86 C 0.2547(2) 1.0315(8) 0.6275(4) 0.026(3) Uani 1 1 d . . . H86 H 0.2598 1.0839 0.6139 0.031 Uiso 1 1 calc R . . C87 C 0.2079(2) 1.2065(7) 0.6454(4) 0.020(2) Uani 1 1 d . . . C88 C 0.2328(2) 1.2502(7) 0.6503(4) 0.027(3) Uani 1 1 d . . . H88 H 0.2462 1.2305 0.6342 0.032 Uiso 1 1 calc R . . C89 C 0.2378(3) 1.3253(8) 0.6801(4) 0.033(3) Uani 1 1 d . . . H89 H 0.2547 1.3565 0.6835 0.040 Uiso 1 1 calc R . . C90 C 0.2191(3) 1.3534(7) 0.7037(4) 0.027(3) Uani 1 1 d . . . H90 H 0.2229 1.4037 0.7235 0.033 Uiso 1 1 calc R . . C91 C 0.1945(3) 1.3091(8) 0.6991(4) 0.037(3) Uani 1 1 d . . . H91 H 0.1814 1.3286 0.7159 0.044 Uiso 1 1 calc R . . C92 C 0.1887(2) 1.2349(7) 0.6695(4) 0.027(3) Uani 1 1 d . . . H92 H 0.1717 1.2046 0.6662 0.032 Uiso 1 1 calc R . . C93 C 0.1551(2) 1.0346(7) 0.4619(4) 0.017(2) Uani 1 1 d . . . C94 C 0.1349(2) 0.9692(7) 0.4528(4) 0.025(3) Uani 1 1 d . . . H94 H 0.1205 0.9691 0.4693 0.029 Uiso 1 1 calc R . . C95 C 0.1358(3) 0.9037(8) 0.4195(4) 0.032(3) Uani 1 1 d . . . H95 H 0.1218 0.8598 0.4130 0.038 Uiso 1 1 calc R . . C96 C 0.1568(3) 0.9027(7) 0.3961(4) 0.028(3) Uani 1 1 d . . . H96 H 0.1575 0.8581 0.3735 0.034 Uiso 1 1 calc R . . C97 C 0.1770(3) 0.9667(8) 0.4054(4) 0.028(3) Uani 1 1 d . . . H97 H 0.1912 0.9662 0.3887 0.034 Uiso 1 1 calc R . . C98 C 0.1769(2) 1.0327(8) 0.4390(4) 0.026(3) Uani 1 1 d . . . H98 H 0.1913 1.0751 0.4461 0.031 Uiso 1 1 calc R . . C99 C 0.1238(3) 1.2001(7) 0.4755(4) 0.026(3) Uani 1 1 d . . . C100 C 0.0967(3) 1.1869(9) 0.4789(5) 0.042(4) Uani 1 1 d . . . H100 H 0.0921 1.1402 0.4974 0.051 Uiso 1 1 calc R . . C101 C 0.0761(3) 1.2450(11) 0.4542(5) 0.060(5) Uani 1 1 d . . . H101 H 0.0574 1.2371 0.4559 0.072 Uiso 1 1 calc R . . C102 C 0.0831(4) 1.3134(11) 0.4276(5) 0.061(5) Uani 1 1 d . . . H102 H 0.0690 1.3511 0.4104 0.073 Uiso 1 1 calc R . . C103 C 0.1100(4) 1.3266(9) 0.4261(5) 0.052(4) Uani 1 1 d . . . H103 H 0.1147 1.3751 0.4090 0.062 Uiso 1 1 calc R . . C104 C 0.1306(3) 1.2699(7) 0.4493(4) 0.031(3) Uani 1 1 d . . . H104 H 0.1492 1.2786 0.4474 0.037 Uiso 1 1 calc R . . Cl1 Cl 0.0000 0.8826(3) 0.2500 0.0431(12) Uani 1 2 d S . . Cl2 Cl 0.15089(7) 0.4693(2) 0.35114(11) 0.0380(8) Uani 1 1 d . . . Cl3 Cl 0.23196(9) 0.2271(3) 0.44792(15) 0.0659(12) Uani 1 1 d . . . H3 H 0.2500 0.2500 0.5000 0.099 Uiso 1 2 d S . . O1W O 0.1873(4) 0.3559(11) 0.4256(6) 0.145(7) Uani 1 1 d . . . H1W1 H 0.1742 0.3771 0.4011 0.218 Uiso 1 1 d . . . H1W2 H 0.2007 0.3168 0.4229 0.218 Uiso 1 1 d . . . O200 O 0.0879(2) 0.4975(7) 0.3249(4) 0.064(3) Uiso 1 1 d D . . H200 H 0.1056 0.4825 0.3254 0.096 Uiso 1 1 d . . . C201 C 0.0741(3) 0.4244(11) 0.3001(6) 0.067(5) Uiso 1 1 d D . . H20A H 0.0832 0.3696 0.3143 0.080 Uiso 1 1 calc R . . H20B H 0.0757 0.4268 0.2669 0.080 Uiso 1 1 calc R . . C202 C 0.0448(3) 0.4218(11) 0.3012(6) 0.066(5) Uiso 1 1 d D . . H20C H 0.0359 0.4774 0.2890 0.099 Uiso 1 1 calc R . . H20D H 0.0431 0.4132 0.3337 0.099 Uiso 1 1 calc R . . H20E H 0.0357 0.3731 0.2815 0.099 Uiso 1 1 calc R . . O300 O 0.0078(5) 0.6625(17) 0.2396(10) 0.105(10) Uiso 0.50 1 d PD . 1 H300 H 0.0000 0.7247 0.2500 0.158 Uiso 1 2 d S A 1 C301 C 0.0363(6) 0.677(2) 0.2426(12) 0.086(12) Uiso 0.50 1 d PD B 1 H30A H 0.0385 0.6644 0.2105 0.103 Uiso 0.50 1 calc PR B 1 H30B H 0.0382 0.7420 0.2461 0.103 Uiso 0.50 1 calc PR B 1 C302 C 0.0608(6) 0.645(2) 0.2724(12) 0.079(11) Uiso 0.50 1 d PD B 1 H30C H 0.0579 0.5834 0.2807 0.118 Uiso 0.50 1 calc PR B 1 H30D H 0.0656 0.6802 0.3011 0.118 Uiso 0.50 1 calc PR B 1 H30E H 0.0759 0.6472 0.2559 0.118 Uiso 0.50 1 calc PR B 1 O40A O -0.0183(8) 1.223(2) 0.2257(11) 0.154(14) Uiso 0.50 1 d PD . 1 H40A H 0.0000 1.1897 0.2500 0.232 Uiso 1 2 d S C 1 C41A C -0.0390(8) 1.177(3) 0.1921(15) 0.108(16) Uiso 0.50 1 d PD D 1 H41A H -0.0475 1.1319 0.2086 0.129 Uiso 0.50 1 calc PR D 1 H41B H -0.0538 1.2195 0.1776 0.129 Uiso 0.50 1 calc PR D 1 C42A C -0.0284(12) 1.136(3) 0.1551(14) 0.13(2) Uiso 0.50 1 d PD D 1 H42A H -0.0113 1.1655 0.1524 0.188 Uiso 0.50 1 calc PR D 1 H42B H -0.0421 1.1406 0.1251 0.188 Uiso 0.50 1 calc PR D 1 H42C H -0.0246 1.0739 0.1629 0.188 Uiso 0.50 1 calc PR D 1 O40B O 0.0133(6) 1.077(2) 0.2739(10) 0.124(11) Uiso 0.50 1 d PD . 2 H40B H 0.0000 1.0270 0.2500 0.185 Uiso 1 2 d S E 2 C41B C 0.0394(6) 1.100(3) 0.3024(12) 0.076(11) Uiso 0.50 1 d PD F 2 H41C H 0.0491 1.0449 0.3145 0.091 Uiso 0.50 1 calc PR F 2 H41D H 0.0502 1.1282 0.2819 0.091 Uiso 0.50 1 calc PR F 2 C42B C 0.0401(11) 1.157(4) 0.3420(16) 0.13(2) Uiso 0.50 1 d PD F 2 H42D H 0.0211 1.1732 0.3431 0.193 Uiso 0.50 1 calc PR F 2 H42E H 0.0505 1.2107 0.3385 0.193 Uiso 0.50 1 calc PR F 2 H42F H 0.0490 1.1271 0.3712 0.193 Uiso 0.50 1 calc PR F 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 Hg1 0.0284(3) 0.0122(2) 0.0386(3) -0.0014(2) 0.0092(2) 0.00175(18) Pt1 0.0248(2) 0.0119(2) 0.0200(2) -0.00041(18) 0.00686(19) 0.00086(18) Pt2 0.0161(2) 0.0115(2) 0.0202(2) 0.00015(17) 0.00699(18) 0.00005(16) Pt3 0.0209(2) 0.0141(2) 0.0211(2) 0.00010(18) 0.00701(19) 0.00278(17) Pt4 0.0153(2) 0.0138(2) 0.0234(2) -0.00199(18) 0.00850(18) -0.00032(17) As1 0.0194(6) 0.0184(6) 0.0247(6) -0.0038(5) 0.0100(5) -0.0009(5) As2 0.0163(6) 0.0191(6) 0.0296(7) -0.0021(5) 0.0087(5) 0.0002(5) As3 0.0250(6) 0.0137(6) 0.0213(6) 0.0001(5) 0.0065(5) 0.0003(5) As4 0.0270(7) 0.0158(6) 0.0223(6) 0.0000(5) 0.0071(5) -0.0025(5) As5 0.0238(6) 0.0199(6) 0.0251(6) 0.0010(5) 0.0102(5) 0.0061(5) As6 0.0231(6) 0.0224(6) 0.0231(6) -0.0018(5) 0.0055(5) 0.0014(5) As7 0.0166(6) 0.0168(6) 0.0236(6) -0.0010(5) 0.0075(5) -0.0021(4) As8 0.0228(6) 0.0141(6) 0.0208(6) 0.0005(5) 0.0076(5) -0.0004(5) S1 0.0124(14) 0.0170(14) 0.0233(15) -0.0026(11) 0.0066(12) -0.0018(10) S2 0.0155(14) 0.0196(14) 0.0194(15) 0.0018(11) 0.0045(12) 0.0017(11) S3 0.0210(15) 0.0142(14) 0.0236(15) -0.0008(12) 0.0073(12) 0.0011(11) S4 0.0216(15) 0.0196(15) 0.0249(16) 0.0002(12) 0.0081(13) 0.0042(12) C1 0.026(7) 0.025(7) 0.040(8) 0.001(6) 0.015(6) -0.004(5) C2 0.032(7) 0.018(6) 0.039(7) 0.005(5) 0.021(6) 0.000(5) C3 0.029(7) 0.013(5) 0.030(7) 0.007(5) 0.012(5) 0.005(5) C4 0.033(7) 0.008(5) 0.033(7) 0.001(5) 0.015(6) 0.001(5) C5 0.043(8) 0.029(7) 0.029(7) -0.004(6) 0.012(6) 0.007(6) C6 0.034(8) 0.042(8) 0.033(8) -0.001(6) 0.009(6) 0.002(6) C7 0.029(7) 0.036(8) 0.026(7) 0.005(6) 0.014(6) -0.004(6) C8 0.034(7) 0.032(7) 0.019(6) -0.001(5) 0.010(6) -0.005(6) C9 0.018(6) 0.026(7) 0.033(7) -0.005(5) 0.007(5) -0.009(5) C10 0.041(8) 0.024(7) 0.022(6) 0.000(5) 0.008(6) -0.009(6) C11 0.033(8) 0.055(10) 0.030(8) -0.003(7) 0.002(6) -0.014(7) C12 0.031(8) 0.051(9) 0.026(7) 0.006(6) 0.004(6) -0.011(6) C13 0.041(8) 0.012(6) 0.043(8) 0.005(6) 0.012(6) -0.002(5) C14 0.033(7) 0.031(7) 0.023(7) 0.003(5) 0.009(6) -0.009(6) C15 0.032(7) 0.010(5) 0.021(6) 0.002(4) 0.014(5) -0.009(5) C16 0.024(7) 0.028(7) 0.040(8) -0.008(6) 0.005(6) -0.003(5) C17 0.060(10) 0.017(6) 0.032(8) -0.009(6) 0.015(7) -0.003(6) C18 0.046(9) 0.020(7) 0.032(7) -0.002(6) 0.011(6) -0.019(6) C19 0.036(8) 0.025(7) 0.030(7) -0.008(6) 0.008(6) -0.012(6) C20 0.032(7) 0.029(7) 0.032(7) -0.005(6) 0.012(6) -0.006(6) C21 0.011(6) 0.027(7) 0.037(7) 0.001(5) 0.011(5) -0.005(5) C22 0.022(7) 0.033(8) 0.059(10) -0.004(7) -0.008(7) 0.001(6) C23 0.041(9) 0.038(8) 0.055(10) -0.006(7) -0.004(7) -0.010(7) C24 0.043(10) 0.051(10) 0.058(10) -0.018(8) -0.004(8) -0.014(8) C25 0.034(8) 0.030(8) 0.087(12) -0.027(8) 0.027(8) -0.003(6) C26 0.017(7) 0.030(7) 0.064(10) -0.030(7) 0.002(6) -0.009(5) C27 0.013(6) 0.032(7) 0.029(7) -0.003(5) 0.001(5) -0.004(5) C28 0.031(8) 0.027(7) 0.093(12) 0.011(7) 0.042(8) 0.011(6) C29 0.054(10) 0.035(8) 0.082(12) 0.010(8) 0.048(9) 0.019(7) C30 0.036(8) 0.012(6) 0.056(9) 0.012(6) 0.015(7) 0.018(5) C31 0.028(7) 0.026(7) 0.046(8) 0.006(6) 0.003(6) -0.001(6) C32 0.025(7) 0.026(7) 0.043(8) -0.007(6) 0.013(6) -0.002(5) C33 0.027(7) 0.012(6) 0.026(7) 0.004(5) 0.008(5) -0.008(5) C34 0.023(7) 0.034(8) 0.040(8) -0.014(6) 0.009(6) -0.002(5) C35 0.022(7) 0.057(10) 0.044(9) -0.014(7) 0.003(6) -0.008(6) C36 0.026(7) 0.033(7) 0.050(9) 0.001(6) 0.019(7) -0.001(6) C37 0.033(7) 0.031(7) 0.022(6) 0.001(5) 0.004(6) 0.018(6) C38 0.041(8) 0.029(7) 0.026(7) 0.002(5) 0.014(6) 0.017(6) C39 0.031(7) 0.009(5) 0.021(6) 0.000(4) 0.007(5) 0.003(5) C40 0.028(7) 0.014(6) 0.030(7) 0.000(5) 0.005(5) -0.001(5) C41 0.023(7) 0.047(8) 0.025(7) 0.001(6) 0.009(5) -0.002(6) C42 0.049(9) 0.022(7) 0.034(8) -0.012(6) 0.008(7) -0.007(6) C43 0.033(7) 0.021(6) 0.040(8) -0.002(6) 0.017(6) -0.003(5) C44 0.028(7) 0.021(6) 0.022(6) -0.001(5) 0.008(5) 0.004(5) C45 0.040(8) 0.010(6) 0.039(8) -0.006(5) 0.014(6) -0.002(5) C46 0.034(7) 0.033(7) 0.023(7) 0.003(6) 0.007(6) -0.010(6) C47 0.049(9) 0.006(6) 0.041(8) 0.003(5) -0.005(7) 0.005(5) C48 0.050(9) 0.014(6) 0.038(8) -0.003(6) 0.009(7) 0.005(6) C49 0.048(9) 0.031(7) 0.030(7) 0.001(6) 0.013(6) -0.010(6) C50 0.056(9) 0.028(7) 0.037(8) 0.009(6) 0.027(7) 0.004(6) C51 0.025(7) 0.035(7) 0.016(6) -0.005(5) 0.002(5) -0.005(5) C52 0.027(8) 0.047(9) 0.059(10) -0.011(7) -0.004(7) -0.017(7) C53 0.021(8) 0.062(11) 0.090(13) -0.006(10) 0.005(8) -0.008(7) C54 0.033(9) 0.062(11) 0.060(10) -0.002(9) 0.011(8) 0.000(8) C55 0.050(10) 0.038(9) 0.056(10) -0.002(7) 0.029(8) 0.006(7) C56 0.031(7) 0.030(7) 0.048(8) -0.002(6) 0.020(6) -0.009(6) C57 0.030(7) 0.018(6) 0.031(7) 0.003(5) 0.008(6) 0.005(5) C58 0.131(18) 0.066(12) 0.20(2) 0.095(14) 0.154(18) 0.078(12) C59 0.097(16) 0.051(11) 0.23(3) 0.074(15) 0.123(18) 0.054(11) C60 0.026(8) 0.011(6) 0.092(12) 0.004(7) -0.007(8) 0.006(5) C61 0.113(15) 0.028(8) 0.044(9) 0.012(7) 0.018(9) 0.044(9) C62 0.087(12) 0.037(9) 0.034(8) 0.002(7) 0.020(8) 0.039(8) C63 0.030(7) 0.024(7) 0.032(7) 0.016(6) 0.021(6) 0.006(5) C64 0.038(8) 0.039(8) 0.042(8) 0.012(6) 0.030(7) 0.015(6) C65 0.070(12) 0.046(10) 0.067(11) 0.021(8) 0.056(10) 0.027(8) C66 0.038(9) 0.048(10) 0.087(13) 0.040(9) 0.038(9) 0.019(7) C67 0.022(7) 0.032(8) 0.072(10) 0.015(7) 0.020(7) -0.003(6) C68 0.041(8) 0.032(8) 0.047(9) 0.007(6) 0.022(7) 0.005(6) C69 0.020(6) 0.021(6) 0.028(7) -0.002(5) -0.003(5) 0.001(5) C70 0.029(7) 0.023(6) 0.029(7) -0.001(5) 0.007(6) -0.010(5) C71 0.043(9) 0.027(7) 0.045(9) 0.002(6) 0.015(7) -0.005(6) C72 0.038(8) 0.017(7) 0.061(10) 0.001(7) 0.014(7) -0.007(6) C73 0.026(7) 0.025(7) 0.069(11) -0.007(7) 0.000(7) -0.008(6) C74 0.043(9) 0.034(8) 0.031(7) -0.002(6) 0.002(6) 0.009(6) C75 0.026(7) 0.029(7) 0.036(8) 0.014(6) 0.010(6) -0.007(5) C76 0.043(9) 0.061(10) 0.041(9) 0.020(8) 0.010(7) 0.000(8) C77 0.033(10) 0.123(18) 0.067(13) 0.071(13) -0.005(9) -0.003(11) C78 0.037(10) 0.059(12) 0.112(18) 0.048(12) 0.004(11) 0.000(9) C79 0.030(9) 0.022(8) 0.127(17) 0.022(9) 0.019(10) 0.001(6) C80 0.035(8) 0.019(7) 0.069(10) 0.003(7) 0.005(7) 0.004(6) C81 0.030(7) 0.032(7) 0.023(6) -0.006(5) 0.009(6) 0.003(5) C82 0.015(6) 0.025(7) 0.060(9) 0.002(6) 0.015(6) 0.004(5) C83 0.035(8) 0.026(7) 0.071(10) 0.029(7) 0.019(7) 0.015(6) C84 0.022(7) 0.050(9) 0.056(10) 0.005(7) 0.001(7) 0.018(6) C85 0.016(6) 0.039(8) 0.042(8) -0.003(6) 0.001(6) 0.006(6) C86 0.023(6) 0.025(6) 0.030(7) -0.003(5) 0.008(5) 0.000(5) C87 0.026(6) 0.012(5) 0.017(6) 0.003(5) -0.002(5) 0.002(5) C88 0.014(6) 0.022(6) 0.046(8) 0.002(6) 0.010(6) -0.003(5) C89 0.032(8) 0.020(7) 0.043(8) 0.000(6) 0.002(6) -0.014(5) C90 0.036(8) 0.016(6) 0.028(7) -0.002(5) 0.005(6) -0.007(5) C91 0.038(8) 0.038(8) 0.039(8) -0.009(6) 0.019(7) 0.006(6) C92 0.029(7) 0.015(6) 0.040(8) 0.003(5) 0.015(6) -0.006(5) C93 0.017(6) 0.010(5) 0.027(6) 0.003(5) 0.010(5) 0.010(4) C94 0.024(6) 0.025(6) 0.027(7) -0.001(5) 0.010(5) 0.002(5) C95 0.041(8) 0.027(7) 0.028(7) 0.000(6) 0.009(6) -0.002(6) C96 0.041(8) 0.010(6) 0.035(7) -0.005(5) 0.013(6) 0.001(5) C97 0.033(7) 0.025(7) 0.030(7) 0.015(5) 0.014(6) 0.013(5) C98 0.031(7) 0.024(6) 0.024(6) 0.004(5) 0.008(5) 0.003(5) C99 0.039(8) 0.021(6) 0.017(6) -0.003(5) 0.004(5) 0.010(5) C100 0.046(9) 0.041(9) 0.036(8) 0.015(6) 0.004(7) 0.020(7) C101 0.056(11) 0.072(12) 0.053(10) 0.019(9) 0.017(8) 0.032(9) C102 0.072(13) 0.061(11) 0.043(10) 0.008(8) -0.001(9) 0.047(10) C103 0.082(13) 0.023(8) 0.053(10) 0.009(7) 0.020(9) 0.022(8) C104 0.052(9) 0.012(6) 0.028(7) -0.003(5) 0.008(6) 0.001(5) Cl1 0.032(3) 0.043(3) 0.061(3) 0.000 0.025(2) 0.000 Cl2 0.0375(19) 0.044(2) 0.0327(18) -0.0065(15) 0.0085(15) 0.0081(15) Cl3 0.055(3) 0.073(3) 0.072(3) 0.002(2) 0.020(2) -0.002(2) O1W 0.162(17) 0.115(14) 0.145(15) 0.002(11) 0.006(12) 0.058(12) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Hg1 S3 2.458(3) . ? Hg1 S1 2.466(3) . ? Hg1 S4 2.783(3) . ? Hg1 S2 2.902(3) . ? Hg1 Pt2 2.9828(7) . ? Hg1 Pt3 3.0753(7) . ? Pt1 S4 2.337(3) . ? Pt1 S3 2.349(3) . ? Pt1 As4 2.3530(12) . ? Pt1 As3 2.3693(13) . ? Pt1 Pt3 3.0873(8) . ? Pt2 S2 2.353(3) . ? Pt2 As7 2.3646(12) . ? Pt2 S1 2.374(3) . ? Pt2 As8 2.3815(12) . ? Pt3 S4 2.354(3) . ? Pt3 As6 2.3638(13) . ? Pt3 As5 2.3687(12) . ? Pt3 S3 2.378(3) . ? Pt4 S2 2.332(3) . ? Pt4 S1 2.346(3) . ? Pt4 As1 2.3688(12) . ? Pt4 As2 2.3710(13) . ? As1 C15 1.928(11) . ? As1 C9 1.931(12) . ? As1 C1 1.943(11) . ? As2 C21 1.925(11) . ? As2 C27 1.942(12) . ? As2 C2 1.958(11) . ? As3 C33 1.925(11) . ? As3 C39 1.928(10) . ? As3 C3 1.963(10) . ? As4 C51 1.916(12) . ? As4 C45 1.958(11) . ? As4 C4 1.964(11) . ? As5 C5 1.946(12) . ? As5 C63 1.943(12) . ? As5 C57 1.946(11) . ? As6 C6 1.934(12) . ? As6 C75 1.939(12) . ? As6 C69 1.943(12) . ? As7 C87 1.931(11) . ? As7 C7 1.939(11) . ? As7 C81 1.947(12) . ? As8 C93 1.928(10) . ? As8 C99 1.940(11) . ? As8 C8 1.943(12) . ? C1 C2 1.537(16) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.505(15) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.490(17) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.527(16) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C14 1.364(16) . ? C9 C10 1.388(15) . ? C10 C11 1.384(17) . ? C10 H10 0.9500 . ? C11 C12 1.374(18) . ? C11 H11 0.9500 . ? C12 C13 1.382(16) . ? C12 H12 0.9500 . ? C13 C14 1.384(15) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C20 1.384(16) . ? C15 C16 1.396(15) . ? C16 C17 1.412(16) . ? C16 H16 0.9500 . ? C17 C18 1.374(18) . ? C17 H17 0.9500 . ? C18 C19 1.375(17) . ? C18 H18 0.9500 . ? C19 C20 1.398(15) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C26 1.357(16) . ? C21 C22 1.391(16) . ? C22 C23 1.413(17) . ? C22 H22 0.9500 . ? C23 C24 1.363(19) . ? C23 H23 0.9500 . ? C24 C25 1.428(19) . ? C24 H24 0.9500 . ? C25 C26 1.366(16) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.360(15) . ? C27 C32 1.387(16) . ? C28 C29 1.404(17) . ? C28 H28 0.9500 . ? C29 C30 1.381(17) . ? C29 H29 0.9500 . ? C30 C31 1.396(16) . ? C30 H30 0.9500 . ? C31 C32 1.369(16) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 C38 1.378(15) . ? C33 C34 1.391(16) . ? C34 C35 1.386(16) . ? C34 H34 0.9500 . ? C35 C36 1.361(17) . ? C35 H35 0.9500 . ? C36 C37 1.391(17) . ? C36 H36 0.9500 . ? C37 C38 1.387(16) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C39 C44 1.403(14) . ? C39 C40 1.404(14) . ? C40 C41 1.381(16) . ? C40 H40 0.9500 . ? C41 C42 1.355(16) . ? C41 H41 0.9500 . ? C42 C43 1.406(16) . ? C42 H42 0.9500 . ? C43 C44 1.382(15) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C45 C50 1.371(16) . ? C45 C46 1.394(16) . ? C46 C47 1.367(16) . ? C46 H46 0.9500 . ? C47 C48 1.352(16) . ? C47 H47 0.9500 . ? C48 C49 1.345(16) . ? C48 H48 0.9500 . ? C49 C50 1.384(17) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 C52 1.359(16) . ? C51 C56 1.424(16) . ? C52 C53 1.390(19) . ? C52 H52 0.9500 . ? C53 C54 1.37(2) . ? C53 H53 0.9500 . ? C54 C55 1.346(19) . ? C54 H54 0.9500 . ? C55 C56 1.381(17) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? C57 C62 1.341(17) . ? C57 C58 1.366(17) . ? C58 C59 1.38(2) . ? C58 H58 0.9500 . ? C59 C60 1.34(2) . ? C59 H59 0.9500 . ? C60 C61 1.319(19) . ? C60 H60 0.9500 . ? C61 C62 1.390(17) . ? C61 H61 0.9500 . ? C62 H62 0.9500 . ? C63 C68 1.347(17) . ? C63 C64 1.406(15) . ? C64 C65 1.381(19) . ? C64 H64 0.9500 . ? C65 C66 1.35(2) . ? C65 H65 0.9500 . ? C66 C67 1.375(19) . ? C66 H66 0.9500 . ? C67 C68 1.421(16) . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? C69 C70 1.372(15) . ? C69 C74 1.400(16) . ? C70 C71 1.404(16) . ? C70 H70 0.9500 . ? C71 C72 1.357(17) . ? C71 H71 0.9500 . ? C72 C73 1.356(18) . ? C72 H72 0.9500 . ? C73 C74 1.395(17) . ? C73 H73 0.9500 . ? C74 H74 0.9500 . ? C75 C80 1.365(17) . ? C75 C76 1.396(17) . ? C76 C77 1.41(2) . ? C76 H76 0.9500 . ? C77 C78 1.35(3) . ? C77 H77 0.9500 . ? C78 C79 1.37(2) . ? C78 H78 0.9500 . ? C79 C80 1.409(18) . ? C79 H79 0.9500 . ? C80 H80 0.9500 . ? C81 C82 1.388(16) . ? C81 C86 1.396(15) . ? C82 C83 1.407(16) . ? C82 H82 0.9500 . ? C83 C84 1.361(17) . ? C83 H83 0.9500 . ? C84 C85 1.395(18) . ? C84 H84 0.9500 . ? C85 C86 1.382(16) . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? C87 C92 1.376(15) . ? C87 C88 1.386(15) . ? C88 C89 1.420(16) . ? C88 H88 0.9500 . ? C89 C90 1.350(16) . ? C89 H89 0.9500 . ? C90 C91 1.373(16) . ? C90 H90 0.9500 . ? C91 C92 1.407(16) . ? C91 H91 0.9500 . ? C92 H92 0.9500 . ? C93 C94 1.393(15) . ? C93 C98 1.397(15) . ? C94 C95 1.398(15) . ? C94 H94 0.9500 . ? C95 C96 1.376(16) . ? C95 H95 0.9500 . ? C96 C97 1.377(16) . ? C96 H96 0.9500 . ? C97 C98 1.402(16) . ? C97 H97 0.9500 . ? C98 H98 0.9500 . ? C99 C100 1.387(18) . ? C99 C104 1.393(16) . ? C100 C101 1.414(18) . ? C100 H100 0.9500 . ? C101 C102 1.39(2) . ? C101 H101 0.9500 . ? C102 C103 1.36(2) . ? C102 H102 0.9500 . ? C103 C104 1.389(18) . ? C103 H103 0.9500 . ? C104 H104 0.9500 . ? Cl3 H3 1.612(4) . ? O1W H1W1 0.906(16) . ? O1W H1W2 0.911(16) . ? O200 C201 1.414(15) . ? O200 H200 0.905(11) . ? C201 C202 1.467(18) . ? C201 H20A 0.9900 . ? C201 H20B 0.9900 . ? C202 H20C 0.9800 . ? C202 H20D 0.9800 . ? C202 H20E 0.9800 . ? O300 O300 1.09(5) 2 ? O300 C301 1.41(2) . ? O300 H300 1.09(3) . ? C301 C302 1.41(2) . ? C301 H30A 0.9900 . ? C301 H30B 0.9900 . ? C302 H30C 0.9800 . ? C302 H30D 0.9800 . ? C302 H30E 0.9800 . ? O40A C41A 1.43(2) . ? O40A O40A 2.03(7) 2 ? O40A H40A 1.13(4) . ? C41A C42A 1.45(2) . ? C41A H41A 0.9900 . ? C41A H41B 0.9900 . ? C42A H42A 0.9800 . ? C42A H42B 0.9800 . ? C42A H42C 0.9800 . ? O40B O40B 1.68(5) 2 ? O40B C41B 1.41(2) . ? O40B H40B 1.13(3) . ? C41B C42B 1.44(2) . ? C41B H41C 0.9900 . ? C41B H41D 0.9900 . ? C42B H42D 0.9800 . ? C42B H42E 0.9800 . ? C42B H42F 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 S3 Hg1 S1 168.75(9) . . ? S3 Hg1 S4 73.82(9) . . ? S1 Hg1 S4 112.90(9) . . ? S3 Hg1 S2 111.37(9) . . ? S1 Hg1 S2 71.22(8) . . ? S4 Hg1 S2 133.10(8) . . ? S3 Hg1 Pt2 122.58(7) . . ? S1 Hg1 Pt2 50.57(6) . . ? S4 Hg1 Pt2 163.45(6) . . ? S2 Hg1 Pt2 47.12(5) . . ? S3 Hg1 Pt3 49.38(7) . . ? S1 Hg1 Pt3 128.07(7) . . ? S4 Hg1 Pt3 47.06(6) . . ? S2 Hg1 Pt3 160.61(6) . . ? Pt2 Hg1 Pt3 140.23(2) . . ? S4 Pt1 S3 84.77(10) . . ? S4 Pt1 As4 94.20(8) . . ? S3 Pt1 As4 168.64(7) . . ? S4 Pt1 As3 169.63(8) . . ? S3 Pt1 As3 97.83(8) . . ? As4 Pt1 As3 85.20(4) . . ? S4 Pt1 Pt3 49.08(7) . . ? S3 Pt1 Pt3 49.64(7) . . ? As4 Pt1 Pt3 122.19(3) . . ? As3 Pt1 Pt3 138.93(3) . . ? S2 Pt2 As7 94.42(7) . . ? S2 Pt2 S1 83.43(9) . . ? As7 Pt2 S1 175.13(7) . . ? S2 Pt2 As8 178.19(7) . . ? As7 Pt2 As8 84.96(4) . . ? S1 Pt2 As8 97.32(7) . . ? S2 Pt2 Hg1 64.63(7) . . ? As7 Pt2 Hg1 121.78(3) . . ? S1 Pt2 Hg1 53.35(6) . . ? As8 Pt2 Hg1 117.13(3) . . ? S4 Pt3 As6 95.28(8) . . ? S4 Pt3 As5 173.83(8) . . ? As6 Pt3 As5 85.55(4) . . ? S4 Pt3 S3 83.73(10) . . ? As6 Pt3 S3 177.21(7) . . ? As5 Pt3 S3 95.71(7) . . ? S4 Pt3 Hg1 59.94(7) . . ? As6 Pt3 Hg1 125.61(3) . . ? As5 Pt3 Hg1 124.24(3) . . ? S3 Pt3 Hg1 51.67(6) . . ? S4 Pt3 Pt1 48.59(7) . . ? As6 Pt3 Pt1 131.98(3) . . ? As5 Pt3 Pt1 127.06(3) . . ? S3 Pt3 Pt1 48.81(7) . . ? Hg1 Pt3 Pt1 68.602(17) . . ? S2 Pt4 S1 84.50(9) . . ? S2 Pt4 As1 95.02(7) . . ? S1 Pt4 As1 178.63(8) . . ? S2 Pt4 As2 175.84(7) . . ? S1 Pt4 As2 95.69(7) . . ? As1 Pt4 As2 84.88(4) . . ? C15 As1 C9 106.1(5) . . ? C15 As1 C1 105.4(5) . . ? C9 As1 C1 101.7(5) . . ? C15 As1 Pt4 119.3(3) . . ? C9 As1 Pt4 113.9(3) . . ? C1 As1 Pt4 108.6(4) . . ? C21 As2 C27 106.9(5) . . ? C21 As2 C2 104.7(5) . . ? C27 As2 C2 103.6(5) . . ? C21 As2 Pt4 117.4(3) . . ? C27 As2 Pt4 116.6(3) . . ? C2 As2 Pt4 106.0(4) . . ? C33 As3 C39 103.3(5) . . ? C33 As3 C3 106.2(4) . . ? C39 As3 C3 105.6(5) . . ? C33 As3 Pt1 123.2(3) . . ? C39 As3 Pt1 109.7(3) . . ? C3 As3 Pt1 107.5(3) . . ? C51 As4 C45 106.2(5) . . ? C51 As4 C4 107.5(5) . . ? C45 As4 C4 102.5(5) . . ? C51 As4 Pt1 120.0(4) . . ? C45 As4 Pt1 111.7(4) . . ? C4 As4 Pt1 107.5(3) . . ? C5 As5 C63 104.4(5) . . ? C5 As5 C57 106.3(5) . . ? C63 As5 C57 104.2(5) . . ? C5 As5 Pt3 107.0(4) . . ? C63 As5 Pt3 123.4(4) . . ? C57 As5 Pt3 110.3(3) . . ? C6 As6 C75 106.4(5) . . ? C6 As6 C69 103.3(5) . . ? C75 As6 C69 103.5(5) . . ? C6 As6 Pt3 107.4(4) . . ? C75 As6 Pt3 111.7(4) . . ? C69 As6 Pt3 123.3(3) . . ? C87 As7 C7 104.1(5) . . ? C87 As7 C81 106.7(5) . . ? C7 As7 C81 101.8(5) . . ? C87 As7 Pt2 115.6(3) . . ? C7 As7 Pt2 108.0(4) . . ? C81 As7 Pt2 118.8(4) . . ? C93 As8 C99 103.4(4) . . ? C93 As8 C8 105.1(5) . . ? C99 As8 C8 103.6(5) . . ? C93 As8 Pt2 114.1(3) . . ? C99 As8 Pt2 122.0(3) . . ? C8 As8 Pt2 107.0(3) . . ? Pt4 S1 Pt2 88.65(9) . . ? Pt4 S1 Hg1 90.29(9) . . ? Pt2 S1 Hg1 76.08(8) . . ? Pt4 S2 Pt2 89.49(9) . . ? Pt4 S2 Hg1 80.58(8) . . ? Pt2 S2 Hg1 68.25(7) . . ? Pt1 S3 Pt3 81.56(9) . . ? Pt1 S3 Hg1 92.50(10) . . ? Pt3 S3 Hg1 78.95(9) . . ? Pt1 S4 Pt3 82.32(9) . . ? Pt1 S4 Hg1 84.95(9) . . ? Pt3 S4 Hg1 73.00(8) . . ? C2 C1 As1 108.2(8) . . ? C2 C1 H1A 110.1 . . ? As1 C1 H1A 110.1 . . ? C2 C1 H1B 110.1 . . ? As1 C1 H1B 110.1 . . ? H1A C1 H1B 108.4 . . ? C1 C2 As2 107.7(7) . . ? C1 C2 H2A 110.2 . . ? As2 C2 H2A 110.2 . . ? C1 C2 H2B 110.2 . . ? As2 C2 H2B 110.2 . . ? H2A C2 H2B 108.5 . . ? C4 C3 As3 109.3(7) . . ? C4 C3 H3A 109.8 . . ? As3 C3 H3A 109.8 . . ? C4 C3 H3B 109.8 . . ? As3 C3 H3B 109.8 . . ? H3A C3 H3B 108.3 . . ? C3 C4 As4 108.0(7) . . ? C3 C4 H4A 110.1 . . ? As4 C4 H4A 110.1 . . ? C3 C4 H4B 110.1 . . ? As4 C4 H4B 110.1 . . ? H4A C4 H4B 108.4 . . ? C6 C5 As5 110.7(8) . . ? C6 C5 H5A 109.5 . . ? As5 C5 H5A 109.5 . . ? C6 C5 H5B 109.5 . . ? As5 C5 H5B 109.5 . . ? H5A C5 H5B 108.1 . . ? C5 C6 As6 110.3(9) . . ? C5 C6 H6A 109.6 . . ? As6 C6 H6A 109.6 . . ? C5 C6 H6B 109.6 . . ? As6 C6 H6B 109.6 . . ? H6A C6 H6B 108.1 . . ? C8 C7 As7 109.3(8) . . ? C8 C7 H7A 109.8 . . ? As7 C7 H7A 109.8 . . ? C8 C7 H7B 109.8 . . ? As7 C7 H7B 109.8 . . ? H7A C7 H7B 108.3 . . ? C7 C8 As8 108.4(8) . . ? C7 C8 H8A 110.0 . . ? As8 C8 H8A 110.0 . . ? C7 C8 H8B 110.0 . . ? As8 C8 H8B 110.0 . . ? H8A C8 H8B 108.4 . . ? C14 C9 C10 119.6(11) . . ? C14 C9 As1 119.7(9) . . ? C10 C9 As1 120.3(9) . . ? C11 C10 C9 121.4(12) . . ? C11 C10 H10 119.3 . . ? C9 C10 H10 119.3 . . ? C12 C11 C10 117.4(12) . . ? C12 C11 H11 121.3 . . ? C10 C11 H11 121.3 . . ? C11 C12 C13 122.4(13) . . ? C11 C12 H12 118.8 . . ? C13 C12 H12 118.8 . . ? C12 C13 C14 118.7(12) . . ? C12 C13 H13 120.6 . . ? C14 C13 H13 120.6 . . ? C9 C14 C13 120.4(11) . . ? C9 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? C20 C15 C16 119.0(10) . . ? C20 C15 As1 120.6(8) . . ? C16 C15 As1 120.3(9) . . ? C15 C16 C17 119.3(12) . . ? C15 C16 H16 120.3 . . ? C17 C16 H16 120.3 . . ? C18 C17 C16 119.9(12) . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C19 C18 C17 121.5(11) . . ? C19 C18 H18 119.2 . . ? C17 C18 H18 119.2 . . ? C18 C19 C20 118.4(12) . . ? C18 C19 H19 120.8 . . ? C20 C19 H19 120.8 . . ? C15 C20 C19 121.7(12) . . ? C15 C20 H20 119.1 . . ? C19 C20 H20 119.1 . . ? C26 C21 C22 120.5(11) . . ? C26 C21 As2 119.0(9) . . ? C22 C21 As2 120.5(9) . . ? C21 C22 C23 118.3(13) . . ? C21 C22 H22 120.8 . . ? C23 C22 H22 120.8 . . ? C24 C23 C22 121.0(14) . . ? C24 C23 H23 119.5 . . ? C22 C23 H23 119.5 . . ? C23 C24 C25 119.4(13) . . ? C23 C24 H24 120.3 . . ? C25 C24 H24 120.3 . . ? C26 C25 C24 118.6(13) . . ? C26 C25 H25 120.7 . . ? C24 C25 H25 120.7 . . ? C21 C26 C25 122.2(12) . . ? C21 C26 H26 118.9 . . ? C25 C26 H26 118.9 . . ? C28 C27 C32 120.1(12) . . ? C28 C27 As2 122.2(9) . . ? C32 C27 As2 117.7(9) . . ? C27 C28 C29 120.7(12) . . ? C27 C28 H28 119.7 . . ? C29 C28 H28 119.7 . . ? C30 C29 C28 118.6(12) . . ? C30 C29 H29 120.7 . . ? C28 C29 H29 120.7 . . ? C29 C30 C31 120.5(11) . . ? C29 C30 H30 119.7 . . ? C31 C30 H30 119.7 . . ? C32 C31 C30 119.4(12) . . ? C32 C31 H31 120.3 . . ? C30 C31 H31 120.3 . . ? C31 C32 C27 120.5(12) . . ? C31 C32 H32 119.8 . . ? C27 C32 H32 119.8 . . ? C38 C33 C34 119.2(11) . . ? C38 C33 As3 119.7(9) . . ? C34 C33 As3 121.1(9) . . ? C33 C34 C35 118.9(12) . . ? C33 C34 H34 120.6 . . ? C35 C34 H34 120.6 . . ? C36 C35 C34 122.1(13) . . ? C36 C35 H35 118.9 . . ? C34 C35 H35 118.9 . . ? C35 C36 C37 119.3(12) . . ? C35 C36 H36 120.4 . . ? C37 C36 H36 120.4 . . ? C38 C37 C36 119.1(11) . . ? C38 C37 H37 120.4 . . ? C36 C37 H37 120.4 . . ? C33 C38 C37 121.4(12) . . ? C33 C38 H38 119.3 . . ? C37 C38 H38 119.3 . . ? C44 C39 C40 120.3(10) . . ? C44 C39 As3 117.2(8) . . ? C40 C39 As3 122.5(8) . . ? C41 C40 C39 118.3(11) . . ? C41 C40 H40 120.9 . . ? C39 C40 H40 120.9 . . ? C42 C41 C40 121.4(11) . . ? C42 C41 H41 119.3 . . ? C40 C41 H41 119.3 . . ? C41 C42 C43 121.6(11) . . ? C41 C42 H42 119.2 . . ? C43 C42 H42 119.2 . . ? C44 C43 C42 118.0(11) . . ? C44 C43 H43 121.0 . . ? C42 C43 H43 121.0 . . ? C43 C44 C39 120.5(11) . . ? C43 C44 H44 119.8 . . ? C39 C44 H44 119.8 . . ? C50 C45 C46 120.0(11) . . ? C50 C45 As4 118.6(9) . . ? C46 C45 As4 121.4(9) . . ? C47 C46 C45 118.0(11) . . ? C47 C46 H46 121.0 . . ? C45 C46 H46 121.0 . . ? C48 C47 C46 122.3(11) . . ? C48 C47 H47 118.9 . . ? C46 C47 H47 118.9 . . ? C49 C48 C47 119.5(12) . . ? C49 C48 H48 120.2 . . ? C47 C48 H48 120.2 . . ? C48 C49 C50 120.8(12) . . ? C48 C49 H49 119.6 . . ? C50 C49 H49 119.6 . . ? C45 C50 C49 119.3(11) . . ? C45 C50 H50 120.3 . . ? C49 C50 H50 120.3 . . ? C52 C51 C56 118.8(12) . . ? C52 C51 As4 122.8(10) . . ? C56 C51 As4 118.4(9) . . ? C51 C52 C53 120.0(14) . . ? C51 C52 H52 120.0 . . ? C53 C52 H52 120.0 . . ? C54 C53 C52 121.4(14) . . ? C54 C53 H53 119.3 . . ? C52 C53 H53 119.3 . . ? C55 C54 C53 118.9(14) . . ? C55 C54 H54 120.5 . . ? C53 C54 H54 120.5 . . ? C54 C55 C56 122.1(14) . . ? C54 C55 H55 119.0 . . ? C56 C55 H55 119.0 . . ? C55 C56 C51 118.7(12) . . ? C55 C56 H56 120.7 . . ? C51 C56 H56 120.7 . . ? C62 C57 C58 117.7(12) . . ? C62 C57 As5 119.6(9) . . ? C58 C57 As5 122.5(10) . . ? C57 C58 C59 119.5(14) . . ? C57 C58 H58 120.3 . . ? C59 C58 H58 120.3 . . ? C60 C59 C58 121.9(15) . . ? C60 C59 H59 119.1 . . ? C58 C59 H59 119.1 . . ? C61 C60 C59 118.9(13) . . ? C61 C60 H60 120.6 . . ? C59 C60 H60 120.6 . . ? C60 C61 C62 120.5(15) . . ? C60 C61 H61 119.8 . . ? C62 C61 H61 119.8 . . ? C57 C62 C61 121.5(13) . . ? C57 C62 H62 119.3 . . ? C61 C62 H62 119.3 . . ? C68 C63 C64 121.0(12) . . ? C68 C63 As5 121.1(9) . . ? C64 C63 As5 117.9(10) . . ? C65 C64 C63 118.5(13) . . ? C65 C64 H64 120.8 . . ? C63 C64 H64 120.8 . . ? C66 C65 C64 120.6(13) . . ? C66 C65 H65 119.7 . . ? C64 C65 H65 119.7 . . ? C65 C66 C67 122.0(14) . . ? C65 C66 H66 119.0 . . ? C67 C66 H66 119.0 . . ? C66 C67 C68 117.9(14) . . ? C66 C67 H67 121.0 . . ? C68 C67 H67 121.0 . . ? C63 C68 C67 120.0(12) . . ? C63 C68 H68 120.0 . . ? C67 C68 H68 120.0 . . ? C70 C69 C74 120.9(11) . . ? C70 C69 As6 121.1(8) . . ? C74 C69 As6 118.0(9) . . ? C69 C70 C71 118.5(11) . . ? C69 C70 H70 120.8 . . ? C71 C70 H70 120.8 . . ? C72 C71 C70 121.3(13) . . ? C72 C71 H71 119.3 . . ? C70 C71 H71 119.3 . . ? C71 C72 C73 119.7(13) . . ? C71 C72 H72 120.1 . . ? C73 C72 H72 120.1 . . ? C72 C73 C74 121.6(13) . . ? C72 C73 H73 119.2 . . ? C74 C73 H73 119.2 . . ? C73 C74 C69 118.0(13) . . ? C73 C74 H74 121.0 . . ? C69 C74 H74 121.0 . . ? C80 C75 C76 121.9(13) . . ? C80 C75 As6 118.3(10) . . ? C76 C75 As6 119.8(10) . . ? C75 C76 C77 118.6(16) . . ? C75 C76 H76 120.7 . . ? C77 C76 H76 120.7 . . ? C78 C77 C76 119.2(17) . . ? C78 C77 H77 120.4 . . ? C76 C77 H77 120.4 . . ? C77 C78 C79 122.1(17) . . ? C77 C78 H78 119.0 . . ? C79 C78 H78 119.0 . . ? C78 C79 C80 120.0(16) . . ? C78 C79 H79 120.0 . . ? C80 C79 H79 120.0 . . ? C75 C80 C79 118.2(15) . . ? C75 C80 H80 120.9 . . ? C79 C80 H80 120.9 . . ? C82 C81 C86 120.7(11) . . ? C82 C81 As7 119.9(9) . . ? C86 C81 As7 119.4(9) . . ? C81 C82 C83 118.8(11) . . ? C81 C82 H82 120.6 . . ? C83 C82 H82 120.6 . . ? C84 C83 C82 121.0(12) . . ? C84 C83 H83 119.5 . . ? C82 C83 H83 119.5 . . ? C83 C84 C85 119.4(12) . . ? C83 C84 H84 120.3 . . ? C85 C84 H84 120.3 . . ? C86 C85 C84 121.2(12) . . ? C86 C85 H85 119.4 . . ? C84 C85 H85 119.4 . . ? C85 C86 C81 118.8(12) . . ? C85 C86 H86 120.6 . . ? C81 C86 H86 120.6 . . ? C92 C87 C88 120.4(10) . . ? C92 C87 As7 119.2(9) . . ? C88 C87 As7 120.5(9) . . ? C87 C88 C89 118.3(11) . . ? C87 C88 H88 120.8 . . ? C89 C88 H88 120.8 . . ? C90 C89 C88 121.4(11) . . ? C90 C89 H89 119.3 . . ? C88 C89 H89 119.3 . . ? C89 C90 C91 119.9(11) . . ? C89 C90 H90 120.1 . . ? C91 C90 H90 120.1 . . ? C90 C91 C92 120.3(11) . . ? C90 C91 H91 119.9 . . ? C92 C91 H91 119.9 . . ? C87 C92 C91 119.7(11) . . ? C87 C92 H92 120.1 . . ? C91 C92 H92 120.1 . . ? C94 C93 C98 119.9(10) . . ? C94 C93 As8 117.7(8) . . ? C98 C93 As8 122.3(8) . . ? C93 C94 C95 120.2(11) . . ? C93 C94 H94 119.9 . . ? C95 C94 H94 119.9 . . ? C96 C95 C94 120.1(12) . . ? C96 C95 H95 120.0 . . ? C94 C95 H95 120.0 . . ? C97 C96 C95 119.7(11) . . ? C97 C96 H96 120.2 . . ? C95 C96 H96 120.2 . . ? C96 C97 C98 121.7(11) . . ? C96 C97 H97 119.2 . . ? C98 C97 H97 119.2 . . ? C93 C98 C97 118.4(11) . . ? C93 C98 H98 120.8 . . ? C97 C98 H98 120.8 . . ? C100 C99 C104 120.9(11) . . ? C100 C99 As8 119.5(9) . . ? C104 C99 As8 119.5(10) . . ? C99 C100 C101 118.1(13) . . ? C99 C100 H100 121.0 . . ? C101 C100 H100 121.0 . . ? C102 C101 C100 120.6(15) . . ? C102 C101 H101 119.7 . . ? C100 C101 H101 119.7 . . ? C103 C102 C101 120.0(14) . . ? C103 C102 H102 120.0 . . ? C101 C102 H102 120.0 . . ? C102 C103 C104 120.8(14) . . ? C102 C103 H103 119.6 . . ? C104 C103 H103 119.6 . . ? C103 C104 C99 119.5(14) . . ? C103 C104 H104 120.2 . . ? C99 C104 H104 120.2 . . ? H1W1 O1W H1W2 124.9(19) . . ? C201 O200 H200 99.6(11) . . ? O200 C201 C202 112.3(13) . . ? O200 C201 H20A 109.1 . . ? C202 C201 H20A 109.1 . . ? O200 C201 H20B 109.1 . . ? C202 C201 H20B 109.1 . . ? H20A C201 H20B 107.9 . . ? C201 C202 H20C 109.5 . . ? C201 C202 H20D 109.5 . . ? H20C C202 H20D 109.5 . . ? C201 C202 H20E 109.5 . . ? H20C C202 H20E 109.5 . . ? H20D C202 H20E 109.5 . . ? O300 O300 C301 143(4) 2 . ? O300 O300 H300 60.0(13) 2 . ? C301 O300 H300 105(3) . . ? C302 C301 O300 134(3) . . ? C302 C301 H30A 103.8 . . ? O300 C301 H30A 103.8 . . ? C302 C301 H30B 103.8 . . ? O300 C301 H30B 103.8 . . ? H30A C301 H30B 105.4 . . ? C41A O40A O40A 150(3) . 2 ? C41A O40A H40A 124(4) . . ? O40A O40A H40A 26.6(18) 2 . ? C42A C41A O40A 113(3) . . ? C42A C41A H41A 109.0 . . ? O40A C41A H41A 109.0 . . ? C42A C41A H41B 109.0 . . ? O40A C41A H41B 109.0 . . ? H41A C41A H41B 107.8 . . ? O40B O40B C41B 158(3) 2 . ? O40B O40B H40B 42.1(15) 2 . ? C41B O40B H40B 148(3) . . ? C42B C41B O40B 118(3) . . ? C42B C41B H41C 107.8 . . ? O40B C41B H41C 107.8 . . ? C42B C41B H41D 107.8 . . ? O40B C41B H41D 107.8 . . ? H41C C41B H41D 107.2 . . ? C41B C42B H42D 109.5 . . ? C41B C42B H42E 109.5 . . ? H42D C42B H42E 109.5 . . ? C41B C42B H42F 109.5 . . ? H42D C42B H42F 109.5 . . ? H42E C42B H42F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S3 Hg1 Pt2 S2 -89.81(11) . . . . ? S1 Hg1 Pt2 S2 101.24(11) . . . . ? S4 Hg1 Pt2 S2 98.5(2) . . . . ? Pt3 Hg1 Pt2 S2 -153.70(8) . . . . ? S3 Hg1 Pt2 As7 -10.95(9) . . . . ? S1 Hg1 Pt2 As7 -179.91(9) . . . . ? S4 Hg1 Pt2 As7 177.4(2) . . . . ? S2 Hg1 Pt2 As7 78.85(8) . . . . ? Pt3 Hg1 Pt2 As7 -74.85(5) . . . . ? S3 Hg1 Pt2 S1 168.96(11) . . . . ? S4 Hg1 Pt2 S1 -2.7(2) . . . . ? S2 Hg1 Pt2 S1 -101.24(11) . . . . ? Pt3 Hg1 Pt2 S1 105.06(9) . . . . ? S3 Hg1 Pt2 As8 90.65(9) . . . . ? S1 Hg1 Pt2 As8 -78.30(9) . . . . ? S4 Hg1 Pt2 As8 -81.0(2) . . . . ? S2 Hg1 Pt2 As8 -179.54(8) . . . . ? Pt3 Hg1 Pt2 As8 26.76(5) . . . . ? S3 Hg1 Pt3 S4 107.27(12) . . . . ? S1 Hg1 Pt3 S4 -86.92(11) . . . . ? S2 Hg1 Pt3 S4 99.65(19) . . . . ? Pt2 Hg1 Pt3 S4 -158.25(9) . . . . ? S3 Hg1 Pt3 As6 -179.22(9) . . . . ? S1 Hg1 Pt3 As6 -13.40(9) . . . . ? S4 Hg1 Pt3 As6 73.52(9) . . . . ? S2 Hg1 Pt3 As6 173.17(17) . . . . ? Pt2 Hg1 Pt3 As6 -84.73(5) . . . . ? S3 Hg1 Pt3 As5 -67.37(9) . . . . ? S1 Hg1 Pt3 As5 98.45(9) . . . . ? S4 Hg1 Pt3 As5 -174.64(9) . . . . ? S2 Hg1 Pt3 As5 -74.99(17) . . . . ? Pt2 Hg1 Pt3 As5 27.11(6) . . . . ? S1 Hg1 Pt3 S3 165.82(12) . . . . ? S4 Hg1 Pt3 S3 -107.27(12) . . . . ? S2 Hg1 Pt3 S3 -7.62(19) . . . . ? Pt2 Hg1 Pt3 S3 94.48(9) . . . . ? S3 Hg1 Pt3 Pt1 53.70(8) . . . . ? S1 Hg1 Pt3 Pt1 -140.48(8) . . . . ? S4 Hg1 Pt3 Pt1 -53.56(8) . . . . ? S2 Hg1 Pt3 Pt1 46.09(17) . . . . ? Pt2 Hg1 Pt3 Pt1 148.19(3) . . . . ? S3 Pt1 Pt3 S4 -125.34(13) . . . . ? As4 Pt1 Pt3 S4 64.48(10) . . . . ? As3 Pt1 Pt3 S4 -170.66(10) . . . . ? S4 Pt1 Pt3 As6 -51.08(10) . . . . ? S3 Pt1 Pt3 As6 -176.42(10) . . . . ? As4 Pt1 Pt3 As6 13.39(6) . . . . ? As3 Pt1 Pt3 As6 138.25(6) . . . . ? S4 Pt1 Pt3 As5 -174.35(10) . . . . ? S3 Pt1 Pt3 As5 60.31(10) . . . . ? As4 Pt1 Pt3 As5 -109.87(6) . . . . ? As3 Pt1 Pt3 As5 14.99(7) . . . . ? S4 Pt1 Pt3 S3 125.34(13) . . . . ? As4 Pt1 Pt3 S3 -170.19(9) . . . . ? As3 Pt1 Pt3 S3 -45.32(10) . . . . ? S4 Pt1 Pt3 Hg1 68.17(9) . . . . ? S3 Pt1 Pt3 Hg1 -57.16(9) . . . . ? As4 Pt1 Pt3 Hg1 132.65(4) . . . . ? As3 Pt1 Pt3 Hg1 -102.49(5) . . . . ? S2 Pt4 As1 C15 57.8(4) . . . . ? S1 Pt4 As1 C15 -12(3) . . . . ? As2 Pt4 As1 C15 -126.4(4) . . . . ? S2 Pt4 As1 C9 -68.9(4) . . . . ? S1 Pt4 As1 C9 -138(3) . . . . ? As2 Pt4 As1 C9 106.9(4) . . . . ? S2 Pt4 As1 C1 178.6(4) . . . . ? S1 Pt4 As1 C1 109(3) . . . . ? As2 Pt4 As1 C1 -5.6(4) . . . . ? S2 Pt4 As2 C21 -46.6(11) . . . . ? S1 Pt4 As2 C21 45.9(4) . . . . ? As1 Pt4 As2 C21 -135.4(4) . . . . ? S2 Pt4 As2 C27 -175.4(11) . . . . ? S1 Pt4 As2 C27 -82.9(4) . . . . ? As1 Pt4 As2 C27 95.9(4) . . . . ? S2 Pt4 As2 C2 69.9(11) . . . . ? S1 Pt4 As2 C2 162.4(4) . . . . ? As1 Pt4 As2 C2 -18.9(3) . . . . ? S4 Pt1 As3 C33 -140.9(6) . . . . ? S3 Pt1 As3 C33 -37.0(4) . . . . ? As4 Pt1 As3 C33 132.0(4) . . . . ? Pt3 Pt1 As3 C33 -3.8(4) . . . . ? S4 Pt1 As3 C39 -19.1(6) . . . . ? S3 Pt1 As3 C39 84.8(4) . . . . ? As4 Pt1 As3 C39 -106.2(3) . . . . ? Pt3 Pt1 As3 C39 118.0(3) . . . . ? S4 Pt1 As3 C3 95.3(5) . . . . ? S3 Pt1 As3 C3 -160.8(3) . . . . ? As4 Pt1 As3 C3 8.2(3) . . . . ? Pt3 Pt1 As3 C3 -127.6(3) . . . . ? S4 Pt1 As4 C51 -31.4(4) . . . . ? S3 Pt1 As4 C51 -115.8(5) . . . . ? As3 Pt1 As4 C51 138.2(4) . . . . ? Pt3 Pt1 As4 C51 -74.5(4) . . . . ? S4 Pt1 As4 C45 93.8(4) . . . . ? S3 Pt1 As4 C45 9.4(6) . . . . ? As3 Pt1 As4 C45 -96.6(4) . . . . ? Pt3 Pt1 As4 C45 50.7(4) . . . . ? S4 Pt1 As4 C4 -154.5(3) . . . . ? S3 Pt1 As4 C4 121.2(5) . . . . ? As3 Pt1 As4 C4 15.2(3) . . . . ? Pt3 Pt1 As4 C4 162.4(3) . . . . ? S4 Pt3 As5 C5 107.7(8) . . . . ? As6 Pt3 As5 C5 9.7(4) . . . . ? S3 Pt3 As5 C5 -167.8(4) . . . . ? Hg1 Pt3 As5 C5 -121.1(4) . . . . ? Pt1 Pt3 As5 C5 151.1(4) . . . . ? S4 Pt3 As5 C63 -131.5(8) . . . . ? As6 Pt3 As5 C63 130.5(4) . . . . ? S3 Pt3 As5 C63 -47.0(4) . . . . ? Hg1 Pt3 As5 C63 -0.3(4) . . . . ? Pt1 Pt3 As5 C63 -88.1(4) . . . . ? S4 Pt3 As5 C57 -7.5(9) . . . . ? As6 Pt3 As5 C57 -105.5(4) . . . . ? S3 Pt3 As5 C57 77.0(4) . . . . ? Hg1 Pt3 As5 C57 123.6(4) . . . . ? Pt1 Pt3 As5 C57 35.9(4) . . . . ? S4 Pt3 As6 C6 -162.1(4) . . . . ? As5 Pt3 As6 C6 11.8(4) . . . . ? S3 Pt3 As6 C6 128.7(16) . . . . ? Hg1 Pt3 As6 C6 141.5(4) . . . . ? Pt1 Pt3 As6 C6 -126.2(4) . . . . ? S4 Pt3 As6 C75 81.6(4) . . . . ? As5 Pt3 As6 C75 -104.5(4) . . . . ? S3 Pt3 As6 C75 12.4(16) . . . . ? Hg1 Pt3 As6 C75 25.2(4) . . . . ? Pt1 Pt3 As6 C75 117.5(4) . . . . ? S4 Pt3 As6 C69 -42.5(4) . . . . ? As5 Pt3 As6 C69 131.3(4) . . . . ? S3 Pt3 As6 C69 -111.7(16) . . . . ? Hg1 Pt3 As6 C69 -99.0(4) . . . . ? Pt1 Pt3 As6 C69 -6.6(4) . . . . ? S2 Pt2 As7 C87 -71.4(3) . . . . ? S1 Pt2 As7 C87 -135.0(9) . . . . ? As8 Pt2 As7 C87 106.9(3) . . . . ? Hg1 Pt2 As7 C87 -134.2(3) . . . . ? S2 Pt2 As7 C7 172.5(4) . . . . ? S1 Pt2 As7 C7 108.9(9) . . . . ? As8 Pt2 As7 C7 -9.2(4) . . . . ? Hg1 Pt2 As7 C7 109.7(4) . . . . ? S2 Pt2 As7 C81 57.4(4) . . . . ? S1 Pt2 As7 C81 -6.3(10) . . . . ? As8 Pt2 As7 C81 -124.3(4) . . . . ? Hg1 Pt2 As7 C81 -5.4(4) . . . . ? S2 Pt2 As8 C93 171(80) . . . . ? As7 Pt2 As8 C93 101.4(3) . . . . ? S1 Pt2 As8 C93 -74.3(4) . . . . ? Hg1 Pt2 As8 C93 -21.9(3) . . . . ? S2 Pt2 As8 C99 -63(2) . . . . ? As7 Pt2 As8 C99 -133.2(4) . . . . ? S1 Pt2 As8 C99 51.1(4) . . . . ? Hg1 Pt2 As8 C99 103.5(4) . . . . ? S2 Pt2 As8 C8 56(2) . . . . ? As7 Pt2 As8 C8 -14.4(4) . . . . ? S1 Pt2 As8 C8 169.9(4) . . . . ? Hg1 Pt2 As8 C8 -137.7(4) . . . . ? S2 Pt4 S1 Pt2 -27.71(9) . . . . ? As1 Pt4 S1 Pt2 42(3) . . . . ? As2 Pt4 S1 Pt2 156.47(6) . . . . ? S2 Pt4 S1 Hg1 48.36(9) . . . . ? As1 Pt4 S1 Hg1 118(3) . . . . ? As2 Pt4 S1 Hg1 -127.46(7) . . . . ? S2 Pt2 S1 Pt4 27.49(9) . . . . ? As7 Pt2 S1 Pt4 91.5(9) . . . . ? As8 Pt2 S1 Pt4 -150.85(6) . . . . ? Hg1 Pt2 S1 Pt4 90.63(8) . . . . ? S2 Pt2 S1 Hg1 -63.14(8) . . . . ? As7 Pt2 S1 Hg1 0.9(9) . . . . ? As8 Pt2 S1 Hg1 118.52(5) . . . . ? S3 Hg1 S1 Pt4 -144.4(4) . . . . ? S4 Hg1 S1 Pt4 90.63(10) . . . . ? S2 Hg1 S1 Pt4 -39.15(8) . . . . ? Pt2 Hg1 S1 Pt4 -88.54(8) . . . . ? Pt3 Hg1 S1 Pt4 143.15(5) . . . . ? S3 Hg1 S1 Pt2 -55.9(5) . . . . ? S4 Hg1 S1 Pt2 179.17(7) . . . . ? S2 Hg1 S1 Pt2 49.38(7) . . . . ? Pt3 Hg1 S1 Pt2 -128.32(5) . . . . ? S1 Pt4 S2 Pt2 27.96(9) . . . . ? As1 Pt4 S2 Pt2 -150.75(7) . . . . ? As2 Pt4 S2 Pt2 120.8(10) . . . . ? S1 Pt4 S2 Hg1 -40.07(8) . . . . ? As1 Pt4 S2 Hg1 141.22(5) . . . . ? As2 Pt4 S2 Hg1 52.8(11) . . . . ? As7 Pt2 S2 Pt4 156.72(7) . . . . ? S1 Pt2 S2 Pt4 -27.67(9) . . . . ? As8 Pt2 S2 Pt4 87(2) . . . . ? Hg1 Pt2 S2 Pt4 -80.06(7) . . . . ? As7 Pt2 S2 Hg1 -123.22(4) . . . . ? S1 Pt2 S2 Hg1 52.39(7) . . . . ? As8 Pt2 S2 Hg1 167(12) . . . . ? S3 Hg1 S2 Pt4 -151.57(8) . . . . ? S1 Hg1 S2 Pt4 40.09(8) . . . . ? S4 Hg1 S2 Pt4 -64.07(12) . . . . ? Pt2 Hg1 S2 Pt4 93.24(8) . . . . ? Pt3 Hg1 S2 Pt4 -145.37(12) . . . . ? S3 Hg1 S2 Pt2 115.20(8) . . . . ? S1 Hg1 S2 Pt2 -53.15(8) . . . . ? S4 Hg1 S2 Pt2 -157.31(9) . . . . ? Pt3 Hg1 S2 Pt2 121.40(14) . . . . ? S4 Pt1 S3 Pt3 -38.24(9) . . . . ? As4 Pt1 S3 Pt3 47.1(4) . . . . ? As3 Pt1 S3 Pt3 151.86(6) . . . . ? S4 Pt1 S3 Hg1 40.20(9) . . . . ? As4 Pt1 S3 Hg1 125.5(4) . . . . ? As3 Pt1 S3 Hg1 -129.70(7) . . . . ? Pt3 Pt1 S3 Hg1 78.44(8) . . . . ? S4 Pt3 S3 Pt1 37.99(9) . . . . ? As6 Pt3 S3 Pt1 107.5(15) . . . . ? As5 Pt3 S3 Pt1 -135.83(6) . . . . ? Hg1 Pt3 S3 Pt1 94.24(8) . . . . ? S4 Pt3 S3 Hg1 -56.25(8) . . . . ? As6 Pt3 S3 Hg1 13.2(16) . . . . ? As5 Pt3 S3 Hg1 129.93(6) . . . . ? Pt1 Pt3 S3 Hg1 -94.24(8) . . . . ? S1 Hg1 S3 Pt1 -162.4(4) . . . . ? S4 Hg1 S3 Pt1 -34.18(8) . . . . ? S2 Hg1 S3 Pt1 96.40(9) . . . . ? Pt2 Hg1 S3 Pt1 148.29(5) . . . . ? Pt3 Hg1 S3 Pt1 -80.89(8) . . . . ? S1 Hg1 S3 Pt3 -81.5(5) . . . . ? S4 Hg1 S3 Pt3 46.71(8) . . . . ? S2 Hg1 S3 Pt3 177.29(7) . . . . ? Pt2 Hg1 S3 Pt3 -130.82(5) . . . . ? S3 Pt1 S4 Pt3 38.62(9) . . . . ? As4 Pt1 S4 Pt3 -130.02(7) . . . . ? As3 Pt1 S4 Pt3 143.7(4) . . . . ? S3 Pt1 S4 Hg1 -34.87(8) . . . . ? As4 Pt1 S4 Hg1 156.49(6) . . . . ? As3 Pt1 S4 Hg1 70.2(4) . . . . ? Pt3 Pt1 S4 Hg1 -73.49(7) . . . . ? As6 Pt3 S4 Pt1 144.49(6) . . . . ? As5 Pt3 S4 Pt1 47.0(8) . . . . ? S3 Pt3 S4 Pt1 -38.13(9) . . . . ? Hg1 Pt3 S4 Pt1 -87.04(7) . . . . ? As6 Pt3 S4 Hg1 -128.47(5) . . . . ? As5 Pt3 S4 Hg1 134.0(7) . . . . ? S3 Pt3 S4 Hg1 48.90(7) . . . . ? Pt1 Pt3 S4 Hg1 87.04(8) . . . . ? S3 Hg1 S4 Pt1 34.50(8) . . . . ? S1 Hg1 S4 Pt1 -155.08(8) . . . . ? S2 Hg1 S4 Pt1 -69.86(12) . . . . ? Pt2 Hg1 S4 Pt1 -152.82(16) . . . . ? Pt3 Hg1 S4 Pt1 83.50(8) . . . . ? S3 Hg1 S4 Pt3 -49.00(8) . . . . ? S1 Hg1 S4 Pt3 121.42(8) . . . . ? S2 Hg1 S4 Pt3 -153.36(8) . . . . ? Pt2 Hg1 S4 Pt3 123.68(18) . . . . ? C15 As1 C1 C2 165.7(7) . . . . ? C9 As1 C1 C2 -83.7(8) . . . . ? Pt4 As1 C1 C2 36.7(8) . . . . ? As1 C1 C2 As2 -52.9(9) . . . . ? C21 As2 C2 C1 172.3(8) . . . . ? C27 As2 C2 C1 -75.8(9) . . . . ? Pt4 As2 C2 C1 47.6(8) . . . . ? C33 As3 C3 C4 -172.0(8) . . . . ? C39 As3 C3 C4 78.8(8) . . . . ? Pt1 As3 C3 C4 -38.3(8) . . . . ? As3 C3 C4 As4 51.2(8) . . . . ? C51 As4 C4 C3 -174.1(7) . . . . ? C45 As4 C4 C3 74.2(8) . . . . ? Pt1 As4 C4 C3 -43.7(7) . . . . ? C63 As5 C5 C6 -169.4(9) . . . . ? C57 As5 C5 C6 80.8(9) . . . . ? Pt3 As5 C5 C6 -37.1(9) . . . . ? As5 C5 C6 As6 48.3(10) . . . . ? C75 As6 C6 C5 81.0(10) . . . . ? C69 As6 C6 C5 -170.4(9) . . . . ? Pt3 As6 C6 C5 -38.8(10) . . . . ? C87 As7 C7 C8 -84.7(9) . . . . ? C81 As7 C7 C8 164.6(8) . . . . ? Pt2 As7 C7 C8 38.7(9) . . . . ? As7 C7 C8 As8 -51.3(9) . . . . ? C93 As8 C8 C7 -79.1(8) . . . . ? C99 As8 C8 C7 172.8(8) . . . . ? Pt2 As8 C8 C7 42.6(8) . . . . ? C15 As1 C9 C14 -143.4(9) . . . . ? C1 As1 C9 C14 106.6(10) . . . . ? Pt4 As1 C9 C14 -10.1(10) . . . . ? C15 As1 C9 C10 43.9(10) . . . . ? C1 As1 C9 C10 -66.2(10) . . . . ? Pt4 As1 C9 C10 177.2(8) . . . . ? C14 C9 C10 C11 3.4(18) . . . . ? As1 C9 C10 C11 176.1(9) . . . . ? C9 C10 C11 C12 -1.2(19) . . . . ? C10 C11 C12 C13 -0.5(19) . . . . ? C11 C12 C13 C14 0.0(19) . . . . ? C10 C9 C14 C13 -3.8(18) . . . . ? As1 C9 C14 C13 -176.6(9) . . . . ? C12 C13 C14 C9 2.2(18) . . . . ? C9 As1 C15 C20 67.8(10) . . . . ? C1 As1 C15 C20 175.1(9) . . . . ? Pt4 As1 C15 C20 -62.5(10) . . . . ? C9 As1 C15 C16 -115.1(9) . . . . ? C1 As1 C15 C16 -7.8(10) . . . . ? Pt4 As1 C15 C16 114.6(9) . . . . ? C20 C15 C16 C17 -0.1(17) . . . . ? As1 C15 C16 C17 -177.3(9) . . . . ? C15 C16 C17 C18 1.2(19) . . . . ? C16 C17 C18 C19 -3.0(19) . . . . ? C17 C18 C19 C20 3.6(18) . . . . ? C16 C15 C20 C19 0.8(17) . . . . ? As1 C15 C20 C19 177.9(9) . . . . ? C18 C19 C20 C15 -2.5(18) . . . . ? C27 As2 C21 C26 158.3(10) . . . . ? C2 As2 C21 C26 -92.2(11) . . . . ? Pt4 As2 C21 C26 25.0(11) . . . . ? C27 As2 C21 C22 -23.1(11) . . . . ? C2 As2 C21 C22 86.4(11) . . . . ? Pt4 As2 C21 C22 -156.3(9) . . . . ? C26 C21 C22 C23 1(2) . . . . ? As2 C21 C22 C23 -177.2(10) . . . . ? C21 C22 C23 C24 1(2) . . . . ? C22 C23 C24 C25 -2(2) . . . . ? C23 C24 C25 C26 1(2) . . . . ? C22 C21 C26 C25 -2(2) . . . . ? As2 C21 C26 C25 176.5(11) . . . . ? C24 C25 C26 C21 1(2) . . . . ? C21 As2 C27 C28 81.6(12) . . . . ? C2 As2 C27 C28 -28.7(12) . . . . ? Pt4 As2 C27 C28 -144.8(10) . . . . ? C21 As2 C27 C32 -101.3(10) . . . . ? C2 As2 C27 C32 148.4(9) . . . . ? Pt4 As2 C27 C32 32.3(10) . . . . ? C32 C27 C28 C29 2(2) . . . . ? As2 C27 C28 C29 179.4(12) . . . . ? C27 C28 C29 C30 -3(2) . . . . ? C28 C29 C30 C31 0(2) . . . . ? C29 C30 C31 C32 3(2) . . . . ? C30 C31 C32 C27 -3.8(19) . . . . ? C28 C27 C32 C31 1.0(19) . . . . ? As2 C27 C32 C31 -176.2(9) . . . . ? C39 As3 C33 C38 -143.6(9) . . . . ? C3 As3 C33 C38 105.5(9) . . . . ? Pt1 As3 C33 C38 -18.9(10) . . . . ? C39 As3 C33 C34 38.0(10) . . . . ? C3 As3 C33 C34 -72.9(10) . . . . ? Pt1 As3 C33 C34 162.7(8) . . . . ? C38 C33 C34 C35 0.2(18) . . . . ? As3 C33 C34 C35 178.5(10) . . . . ? C33 C34 C35 C36 0(2) . . . . ? C34 C35 C36 C37 0(2) . . . . ? C35 C36 C37 C38 0.6(19) . . . . ? C34 C33 C38 C37 0.4(18) . . . . ? As3 C33 C38 C37 -178.0(9) . . . . ? C36 C37 C38 C33 -0.7(19) . . . . ? C33 As3 C39 C44 90.0(9) . . . . ? C3 As3 C39 C44 -158.6(9) . . . . ? Pt1 As3 C39 C44 -43.0(9) . . . . ? C33 As3 C39 C40 -92.2(10) . . . . ? C3 As3 C39 C40 19.2(11) . . . . ? Pt1 As3 C39 C40 134.8(9) . . . . ? C44 C39 C40 C41 -2.4(17) . . . . ? As3 C39 C40 C41 179.9(9) . . . . ? C39 C40 C41 C42 2.4(18) . . . . ? C40 C41 C42 C43 -1(2) . . . . ? C41 C42 C43 C44 0.3(19) . . . . ? C42 C43 C44 C39 -0.4(17) . . . . ? C40 C39 C44 C43 1.4(17) . . . . ? As3 C39 C44 C43 179.3(9) . . . . ? C51 As4 C45 C50 100.6(11) . . . . ? C4 As4 C45 C50 -146.7(10) . . . . ? Pt1 As4 C45 C50 -31.9(11) . . . . ? C51 As4 C45 C46 -79.6(11) . . . . ? C4 As4 C45 C46 33.1(11) . . . . ? Pt1 As4 C45 C46 147.9(9) . . . . ? C50 C45 C46 C47 1.8(19) . . . . ? As4 C45 C46 C47 -178.0(10) . . . . ? C45 C46 C47 C48 0(2) . . . . ? C46 C47 C48 C49 -1(2) . . . . ? C47 C48 C49 C50 -1(2) . . . . ? C46 C45 C50 C49 -3(2) . . . . ? As4 C45 C50 C49 176.8(10) . . . . ? C48 C49 C50 C45 2(2) . . . . ? C45 As4 C51 C52 21.2(12) . . . . ? C4 As4 C51 C52 -88.0(11) . . . . ? Pt1 As4 C51 C52 149.0(10) . . . . ? C45 As4 C51 C56 -158.5(9) . . . . ? C4 As4 C51 C56 92.3(10) . . . . ? Pt1 As4 C51 C56 -30.7(10) . . . . ? C56 C51 C52 C53 -4(2) . . . . ? As4 C51 C52 C53 175.8(11) . . . . ? C51 C52 C53 C54 3(2) . . . . ? C52 C53 C54 C55 -2(2) . . . . ? C53 C54 C55 C56 2(2) . . . . ? C54 C55 C56 C51 -3(2) . . . . ? C52 C51 C56 C55 4.1(18) . . . . ? As4 C51 C56 C55 -176.2(10) . . . . ? C5 As5 C57 C62 -117.7(12) . . . . ? C63 As5 C57 C62 132.4(12) . . . . ? Pt3 As5 C57 C62 -2.0(12) . . . . ? C5 As5 C57 C58 67.3(17) . . . . ? C63 As5 C57 C58 -42.7(17) . . . . ? Pt3 As5 C57 C58 -177.1(15) . . . . ? C62 C57 C58 C59 -1(3) . . . . ? As5 C57 C58 C59 174.5(18) . . . . ? C57 C58 C59 C60 1(4) . . . . ? C58 C59 C60 C61 1(3) . . . . ? C59 C60 C61 C62 -3(3) . . . . ? C58 C57 C62 C61 -2(3) . . . . ? As5 C57 C62 C61 -176.9(13) . . . . ? C60 C61 C62 C57 4(3) . . . . ? C5 As5 C63 C68 141.5(10) . . . . ? C57 As5 C63 C68 -107.2(11) . . . . ? Pt3 As5 C63 C68 19.4(12) . . . . ? C5 As5 C63 C64 -39.4(10) . . . . ? C57 As5 C63 C64 72.0(10) . . . . ? Pt3 As5 C63 C64 -161.4(8) . . . . ? C68 C63 C64 C65 1.1(19) . . . . ? As5 C63 C64 C65 -178.1(10) . . . . ? C63 C64 C65 C66 -1(2) . . . . ? C64 C65 C66 C67 1(2) . . . . ? C65 C66 C67 C68 -2(2) . . . . ? C64 C63 C68 C67 -1.9(19) . . . . ? As5 C63 C68 C67 177.3(9) . . . . ? C66 C67 C68 C63 2.1(19) . . . . ? C6 As6 C69 C70 138.4(10) . . . . ? C75 As6 C69 C70 -110.8(10) . . . . ? Pt3 As6 C69 C70 16.9(11) . . . . ? C6 As6 C69 C74 -41.5(10) . . . . ? C75 As6 C69 C74 69.3(10) . . . . ? Pt3 As6 C69 C74 -162.9(8) . . . . ? C74 C69 C70 C71 0.0(18) . . . . ? As6 C69 C70 C71 -179.8(9) . . . . ? C69 C70 C71 C72 0.6(19) . . . . ? C70 C71 C72 C73 -1(2) . . . . ? C71 C72 C73 C74 2(2) . . . . ? C72 C73 C74 C69 -1.0(19) . . . . ? C70 C69 C74 C73 0.2(18) . . . . ? As6 C69 C74 C73 180.0(9) . . . . ? C6 As6 C75 C80 -154.7(10) . . . . ? C69 As6 C75 C80 96.9(10) . . . . ? Pt3 As6 C75 C80 -37.8(11) . . . . ? C6 As6 C75 C76 26.7(11) . . . . ? C69 As6 C75 C76 -81.8(11) . . . . ? Pt3 As6 C75 C76 143.6(9) . . . . ? C80 C75 C76 C77 1(2) . . . . ? As6 C75 C76 C77 179.3(11) . . . . ? C75 C76 C77 C78 0(2) . . . . ? C76 C77 C78 C79 0(3) . . . . ? C77 C78 C79 C80 -1(2) . . . . ? C76 C75 C80 C79 -1(2) . . . . ? As6 C75 C80 C79 -179.9(10) . . . . ? C78 C79 C80 C75 1(2) . . . . ? C87 As7 C81 C82 112.7(10) . . . . ? C7 As7 C81 C82 -138.5(10) . . . . ? Pt2 As7 C81 C82 -20.1(11) . . . . ? C87 As7 C81 C86 -67.8(10) . . . . ? C7 As7 C81 C86 41.0(10) . . . . ? Pt2 As7 C81 C86 159.4(8) . . . . ? C86 C81 C82 C83 0.2(19) . . . . ? As7 C81 C82 C83 179.7(10) . . . . ? C81 C82 C83 C84 -1(2) . . . . ? C82 C83 C84 C85 2(2) . . . . ? C83 C84 C85 C86 -3(2) . . . . ? C84 C85 C86 C81 2.2(19) . . . . ? C82 C81 C86 C85 -1.0(18) . . . . ? As7 C81 C86 C85 179.5(9) . . . . ? C7 As7 C87 C92 134.0(9) . . . . ? C81 As7 C87 C92 -118.8(9) . . . . ? Pt2 As7 C87 C92 15.7(10) . . . . ? C7 As7 C87 C88 -45.8(10) . . . . ? C81 As7 C87 C88 61.4(10) . . . . ? Pt2 As7 C87 C88 -164.1(8) . . . . ? C92 C87 C88 C89 -1.0(17) . . . . ? As7 C87 C88 C89 178.8(9) . . . . ? C87 C88 C89 C90 0.9(18) . . . . ? C88 C89 C90 C91 -0.2(19) . . . . ? C89 C90 C91 C92 -0.4(19) . . . . ? C88 C87 C92 C91 0.4(17) . . . . ? As7 C87 C92 C91 -179.4(9) . . . . ? C90 C91 C92 C87 0.3(19) . . . . ? C99 As8 C93 C94 -77.9(9) . . . . ? C8 As8 C93 C94 173.8(8) . . . . ? Pt2 As8 C93 C94 56.9(9) . . . . ? C99 As8 C93 C98 105.3(9) . . . . ? C8 As8 C93 C98 -3.0(10) . . . . ? Pt2 As8 C93 C98 -119.9(8) . . . . ? C98 C93 C94 C95 -2.6(17) . . . . ? As8 C93 C94 C95 -179.5(9) . . . . ? C93 C94 C95 C96 1.1(18) . . . . ? C94 C95 C96 C97 -0.3(18) . . . . ? C95 C96 C97 C98 1.1(18) . . . . ? C94 C93 C98 C97 3.3(16) . . . . ? As8 C93 C98 C97 -180.0(8) . . . . ? C96 C97 C98 C93 -2.5(17) . . . . ? C93 As8 C99 C100 94.0(10) . . . . ? C8 As8 C99 C100 -156.5(10) . . . . ? Pt2 As8 C99 C100 -36.1(11) . . . . ? C93 As8 C99 C104 -87.3(10) . . . . ? C8 As8 C99 C104 22.1(10) . . . . ? Pt2 As8 C99 C104 142.5(8) . . . . ? C104 C99 C100 C101 1.5(19) . . . . ? As8 C99 C100 C101 -179.8(11) . . . . ? C99 C100 C101 C102 0(2) . . . . ? C100 C101 C102 C103 -2(2) . . . . ? C101 C102 C103 C104 3(2) . . . . ? C102 C103 C104 C99 -2(2) . . . . ? C100 C99 C104 C103 -0.5(18) . . . . ? As8 C99 C104 C103 -179.1(9) . . . . ? O300 O300 C301 C302 53(6) 2 . . . ? O40A O40A C41A C42A -58(10) 2 . . . ? O40B O40B C41B C42B 107(8) 2 . . . ? 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 H1W1 Cl2 0.906 2.154 3.021(16) 159.9 . O1W H1W2 Cl3 0.911 2.069 2.921(16) 155.0 . O200 H200 Cl2 0.905 2.209 3.075(11) 159.7 . O300 H300 Cl1 1.09 2.401 3.39(3) 150.0 . O40A H40A O40B 1.13 1.91 2.89(5) 142 . O40B H40B Cl1 1.13 2.195 3.07(3) 132.1 . _chemical_name_common ; tetrakis((mu!3$-Sulfido)-(1,2-bis(diphenylarsino)ethane)- platinum)-mercury(ii) chloride hydrogen-dichloride ethanol water solvate ; # data_ub01fb1n _database_code_depnum_ccdc_archive 'CCDC 263121' _audit_creation_date 2003-07-28T11:17:18-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; (1,2-bis(diphenylarsino)ethane)-(methanedithiolato)-platinum acetonitrile solvate ; _chemical_formula_moiety 'C27 H26 As2 Pt S2, 0.5(C2 H3 N)' _chemical_formula_sum 'C28 H27.5 As2 N0.5 Pt1 S2' _chemical_formula_weight 780.06 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 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 9.2640(12) _cell_length_b 26.988(4) _cell_length_c 12.1334(16) _cell_angle_alpha 90 _cell_angle_beta 100.732(2) _cell_angle_gamma 90 _cell_volume 2980.5(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1958 _cell_measurement_theta_min 2.36 _cell_measurement_theta_max 26.43 _cell_measurement_wavelength 0.7107 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.09 _exptl_crystal_density_diffrn 1.738 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1500 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 7.066 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.057 _exptl_absorpt_correction_T_max 0.529 _exptl_absorpt_process_details 'SADABS - Bruker Nonius' #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'fine-focus sealed tube' #_diffrn_radiation_monochromador graphite _diffrn_measurement_device_type 'Smart-CCD-1000 BRUKER' _diffrn_measurement_method 'omega scans' _diffrn_reflns_av_R_equivalents 0.0394 _diffrn_reflns_av_unetI/netI 0.0339 _diffrn_reflns_number 25326 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 26.46 _diffrn_reflns_theta_full 26.46 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _reflns_number_total 6132 _reflns_number_gt 4994 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection "'BRUKER Smart" _computing_cell_refinement "'BRUKER Smart" _computing_data_reduction "'BRUKER SAINT" _computing_structure_solution 'DIRDIF99 (Beurskens et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+17.2882P] 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_number_reflns 6132 _refine_ls_number_parameters 302 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0641 _refine_ls_R_factor_gt 0.0473 _refine_ls_wR_factor_ref 0.1386 _refine_ls_wR_factor_gt 0.1249 _refine_ls_goodness_of_fit_ref 1.235 _refine_ls_restrained_S_all 1.235 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.315 _refine_diff_density_min -2.101 _refine_diff_density_rms 0.215 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 0.12628(4) 0.152317(12) 0.35585(3) 0.03968(12) Uani 1 1 d . . . As2 As 0.11396(10) 0.23412(3) 0.42557(8) 0.0408(2) Uani 1 1 d . . . As3 As 0.31170(10) 0.13976(3) 0.51610(8) 0.0442(2) Uani 1 1 d . . . S4 S -0.0472(3) 0.15805(10) 0.1935(2) 0.0534(6) Uani 1 1 d . . . S5 S 0.1381(4) 0.07410(11) 0.2847(3) 0.0779(9) Uani 1 1 d . . . C6 C 0.3687(11) 0.2047(4) 0.5837(9) 0.052(2) Uani 1 1 d . . . H6A H 0.4162 0.2006 0.6614 0.063 Uiso 1 1 calc R . . H6B H 0.4373 0.2208 0.5439 0.063 Uiso 1 1 calc R . . C7 C 0.2328(11) 0.2358(4) 0.5766(8) 0.051(2) Uani 1 1 d . . . H7A H 0.2605 0.2697 0.5966 0.062 Uiso 1 1 calc R . . H7B H 0.1750 0.2235 0.6298 0.062 Uiso 1 1 calc R . . C8 C 0.2023(10) 0.2848(3) 0.3448(7) 0.043(2) Uani 1 1 d . . . C9 C 0.2410(11) 0.2723(4) 0.2455(9) 0.057(2) Uani 1 1 d . . . H9 H 0.2256 0.2402 0.2182 0.069 Uiso 1 1 calc R . . C10 C 0.3027(13) 0.3071(5) 0.1851(10) 0.071(3) Uani 1 1 d . . . H10 H 0.3272 0.2984 0.1167 0.085 Uiso 1 1 calc R . . C11 C 0.3280(15) 0.3539(5) 0.2251(12) 0.079(4) Uani 1 1 d . . . H11 H 0.3717 0.3770 0.1850 0.095 Uiso 1 1 calc R . . C12 C 0.2895(16) 0.3668(5) 0.3236(12) 0.081(4) Uani 1 1 d . . . H12 H 0.3064 0.3990 0.3499 0.097 Uiso 1 1 calc R . . C13 C 0.2245(14) 0.3325(4) 0.3869(10) 0.069(3) Uani 1 1 d . . . H13 H 0.1975 0.3415 0.4543 0.083 Uiso 1 1 calc R . . C14 C -0.0706(10) 0.2640(4) 0.4448(8) 0.047(2) Uani 1 1 d . . . C15 C -0.1975(11) 0.2489(5) 0.3759(9) 0.060(3) Uani 1 1 d . . . H15 H -0.1944 0.2247 0.3220 0.072 Uiso 1 1 calc R . . C16 C -0.3316(13) 0.2703(6) 0.3870(11) 0.079(4) Uani 1 1 d . . . H16 H -0.4175 0.2606 0.3394 0.095 Uiso 1 1 calc R . . C17 C -0.3369(15) 0.3051(6) 0.4670(13) 0.086(4) Uani 1 1 d . . . H17 H -0.4266 0.3189 0.4743 0.103 Uiso 1 1 calc R . . C18 C -0.2112(17) 0.3199(5) 0.5368(13) 0.085(4) Uani 1 1 d . . . H18 H -0.2159 0.3434 0.5922 0.102 Uiso 1 1 calc R . . C19 C -0.0760(13) 0.3000(4) 0.5254(10) 0.067(3) Uani 1 1 d . . . H19 H 0.0099 0.3107 0.5715 0.081 Uiso 1 1 calc R . . C20 C 0.4932(10) 0.1095(4) 0.4938(9) 0.054(2) Uani 1 1 d . . . C21 C 0.5645(17) 0.1312(6) 0.4139(14) 0.098(5) Uani 1 1 d . . . H21 H 0.5252 0.1589 0.3737 0.118 Uiso 1 1 calc R . . C22 C 0.6966(18) 0.1101(7) 0.3958(17) 0.113(6) Uani 1 1 d . . . H22 H 0.7503 0.1252 0.3476 0.136 Uiso 1 1 calc R . . C23 C 0.7461(16) 0.0669(7) 0.4496(17) 0.108(6) Uani 1 1 d . . . H23 H 0.8296 0.0516 0.4333 0.130 Uiso 1 1 calc R . . C24 C 0.6743(16) 0.0461(6) 0.5266(15) 0.101(5) Uani 1 1 d . . . H24 H 0.7122 0.0180 0.5660 0.121 Uiso 1 1 calc R . . C25 C 0.5468(13) 0.0666(5) 0.5456(11) 0.075(3) Uani 1 1 d . . . H25 H 0.4953 0.0512 0.5949 0.090 Uiso 1 1 calc R . . C26 C 0.2534(11) 0.1022(3) 0.6356(9) 0.051(2) Uani 1 1 d . . . C27 C 0.1420(12) 0.0687(4) 0.6107(10) 0.063(3) Uani 1 1 d . . . H27 H 0.0954 0.0646 0.5365 0.076 Uiso 1 1 calc R . . C28 C 0.0966(15) 0.0405(5) 0.6936(13) 0.080(4) Uani 1 1 d . . . H28 H 0.0234 0.0168 0.6742 0.096 Uiso 1 1 calc R . . C29 C 0.1572(19) 0.0474(5) 0.8006(14) 0.093(5) Uani 1 1 d . . . H29 H 0.1237 0.0293 0.8561 0.112 Uiso 1 1 calc R . . C30 C 0.269(2) 0.0808(6) 0.8296(11) 0.116(6) Uani 1 1 d . . . H30 H 0.3097 0.0855 0.9048 0.139 Uiso 1 1 calc R . . C31 C 0.3220(18) 0.1084(5) 0.7465(11) 0.087(4) Uani 1 1 d . . . H31 H 0.4008 0.1300 0.7657 0.105 Uiso 1 1 calc R . . C32 C -0.019(2) 0.0915(6) 0.1580(13) 0.120(6) Uani 1 1 d . . . H32A H 0.0124 0.0882 0.0866 0.144 Uiso 1 1 calc R . . H32B H -0.1071 0.0719 0.1575 0.144 Uiso 1 1 calc R . . N40 N 0.472(3) 0.0215(10) 0.186(2) 0.105(8) Uiso 0.50 1 d P . . C41 C 0.521(4) 0.0461(13) 0.124(3) 0.106(10) Uiso 0.50 1 d P . . C42 C 0.588(4) 0.0630(14) 0.063(3) 0.123(12) Uiso 0.50 1 d P . . H42A H 0.6366 0.0371 0.0299 0.184 Uiso 0.50 1 calc PR . . H42B H 0.6591 0.0856 0.1022 0.184 Uiso 0.50 1 calc PR . . H42C H 0.5226 0.0805 0.0048 0.184 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 0.03691(19) 0.0397(2) 0.0419(2) 0.00078(14) 0.00595(13) -0.00213(13) As2 0.0432(5) 0.0390(5) 0.0404(5) 0.0019(4) 0.0081(4) 0.0021(4) As3 0.0366(4) 0.0416(5) 0.0514(6) 0.0023(4) 0.0008(4) -0.0016(4) S4 0.0586(14) 0.0570(15) 0.0413(13) -0.0013(11) 0.0004(11) 0.0054(11) S5 0.079(2) 0.0566(17) 0.096(2) -0.0308(16) 0.0123(17) -0.0049(15) C6 0.052(6) 0.049(6) 0.053(6) 0.005(4) 0.000(4) -0.006(4) C7 0.059(6) 0.055(6) 0.037(5) -0.003(4) 0.001(4) -0.003(5) C8 0.044(5) 0.048(5) 0.038(5) 0.010(4) 0.014(4) 0.003(4) C9 0.059(6) 0.055(6) 0.059(6) 0.005(5) 0.013(5) 0.002(5) C10 0.074(8) 0.081(9) 0.067(7) 0.014(6) 0.033(6) 0.001(6) C11 0.086(9) 0.066(8) 0.090(10) 0.027(7) 0.028(8) -0.010(6) C12 0.108(10) 0.052(7) 0.081(9) 0.014(6) 0.013(8) -0.021(7) C13 0.097(9) 0.049(6) 0.064(7) -0.005(5) 0.023(6) -0.007(6) C14 0.049(5) 0.052(6) 0.044(5) 0.009(4) 0.018(4) 0.011(4) C15 0.049(6) 0.079(7) 0.056(6) 0.007(5) 0.016(5) 0.011(5) C16 0.054(6) 0.108(11) 0.078(9) 0.020(8) 0.020(6) 0.021(7) C17 0.070(8) 0.102(11) 0.096(10) 0.028(9) 0.043(8) 0.038(8) C18 0.104(11) 0.068(8) 0.101(10) 0.003(7) 0.062(9) 0.025(7) C19 0.071(7) 0.067(7) 0.069(7) -0.005(6) 0.026(6) 0.011(6) C20 0.036(5) 0.058(6) 0.066(7) -0.004(5) 0.005(4) -0.005(4) C21 0.094(10) 0.092(10) 0.123(13) 0.009(9) 0.056(10) 0.011(8) C22 0.086(10) 0.118(14) 0.152(16) -0.039(12) 0.064(11) -0.027(10) C23 0.062(8) 0.101(12) 0.158(17) -0.047(12) 0.012(10) 0.014(8) C24 0.065(8) 0.099(12) 0.134(14) 0.007(10) 0.008(9) 0.031(8) C25 0.059(7) 0.072(8) 0.089(9) 0.004(7) 0.005(6) 0.016(6) C26 0.053(5) 0.038(5) 0.059(6) 0.003(4) 0.005(5) 0.009(4) C27 0.054(6) 0.065(7) 0.069(7) 0.006(6) 0.008(5) -0.003(5) C28 0.087(9) 0.065(8) 0.096(10) 0.005(7) 0.038(8) -0.002(7) C29 0.137(14) 0.064(9) 0.092(11) 0.021(8) 0.057(10) 0.017(9) C30 0.21(2) 0.088(11) 0.043(7) 0.011(7) 0.016(10) 0.016(12) C31 0.126(12) 0.063(8) 0.065(8) -0.001(6) -0.002(8) -0.012(8) C32 0.185(18) 0.083(10) 0.080(10) 0.015(8) -0.008(11) -0.045(11) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 S5 2.291(3) . ? Pt1 S4 2.304(2) . ? Pt1 As3 2.3668(10) . ? Pt1 As2 2.3746(10) . ? As2 C14 1.943(9) . ? As2 C8 1.949(8) . ? As2 C7 1.955(9) . ? As3 C26 1.927(10) . ? As3 C20 1.933(10) . ? As3 C6 1.966(10) . ? S4 C32 1.875(17) . ? S5 C32 1.969(17) . ? C6 C7 1.502(13) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.362(13) . ? C8 C13 1.388(14) . ? C9 C10 1.378(14) . ? C9 H9 0.9300 . ? C10 C11 1.358(17) . ? C10 H10 0.9300 . ? C11 C12 1.355(18) . ? C11 H11 0.9300 . ? C12 C13 1.407(16) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C15 1.371(14) . ? C14 C19 1.387(14) . ? C15 C16 1.399(14) . ? C15 H15 0.9300 . ? C16 C17 1.358(19) . ? C16 H16 0.9300 . ? C17 C18 1.37(2) . ? C17 H17 0.9300 . ? C18 C19 1.393(16) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C25 1.364(15) . ? C20 C21 1.400(17) . ? C21 C22 1.40(2) . ? C21 H21 0.9300 . ? C22 C23 1.37(2) . ? C22 H22 0.9300 . ? C23 C24 1.37(2) . ? C23 H23 0.9300 . ? C24 C25 1.362(17) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C27 1.364(14) . ? C26 C31 1.388(16) . ? C27 C28 1.386(16) . ? C27 H27 0.9300 . ? C28 C29 1.33(2) . ? C28 H28 0.9300 . ? C29 C30 1.37(2) . ? C29 H29 0.9300 . ? C30 C31 1.41(2) . ? C30 H30 0.9300 . ? C31 H31 0.9300 . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? N40 C41 1.15(4) . ? C41 C42 1.15(4) . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 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 S5 Pt1 S4 79.31(11) . . ? S5 Pt1 As3 95.69(10) . . ? S4 Pt1 As3 174.87(7) . . ? S5 Pt1 As2 178.74(10) . . ? S4 Pt1 As2 99.78(7) . . ? As3 Pt1 As2 85.19(3) . . ? C14 As2 C8 103.4(4) . . ? C14 As2 C7 103.4(4) . . ? C8 As2 C7 103.9(4) . . ? C14 As2 Pt1 122.0(3) . . ? C8 As2 Pt1 114.9(3) . . ? C7 As2 Pt1 107.4(3) . . ? C26 As3 C20 104.8(4) . . ? C26 As3 C6 104.3(4) . . ? C20 As3 C6 105.2(4) . . ? C26 As3 Pt1 115.5(3) . . ? C20 As3 Pt1 117.6(3) . . ? C6 As3 Pt1 108.2(3) . . ? C32 S4 Pt1 91.6(5) . . ? C32 S5 Pt1 89.6(5) . . ? C7 C6 As3 108.4(6) . . ? C7 C6 H6A 110.0 . . ? As3 C6 H6A 110.0 . . ? C7 C6 H6B 110.0 . . ? As3 C6 H6B 110.0 . . ? H6A C6 H6B 108.4 . . ? C6 C7 As2 111.1(7) . . ? C6 C7 H7A 109.4 . . ? As2 C7 H7A 109.4 . . ? C6 C7 H7B 109.4 . . ? As2 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? C9 C8 C13 120.7(9) . . ? C9 C8 As2 118.5(7) . . ? C13 C8 As2 120.9(7) . . ? C8 C9 C10 120.4(11) . . ? C8 C9 H9 119.8 . . ? C10 C9 H9 119.8 . . ? C11 C10 C9 120.3(11) . . ? C11 C10 H10 119.9 . . ? C9 C10 H10 119.9 . . ? C12 C11 C10 119.9(11) . . ? C12 C11 H11 120.1 . . ? C10 C11 H11 120.1 . . ? C11 C12 C13 121.5(12) . . ? C11 C12 H12 119.2 . . ? C13 C12 H12 119.2 . . ? C8 C13 C12 117.2(11) . . ? C8 C13 H13 121.4 . . ? C12 C13 H13 121.4 . . ? C15 C14 C19 119.8(9) . . ? C15 C14 As2 118.6(7) . . ? C19 C14 As2 121.6(8) . . ? C14 C15 C16 119.7(11) . . ? C14 C15 H15 120.1 . . ? C16 C15 H15 120.1 . . ? C17 C16 C15 120.3(13) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C18 120.4(11) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? C17 C18 C19 120.2(13) . . ? C17 C18 H18 119.9 . . ? C19 C18 H18 119.9 . . ? C14 C19 C18 119.5(12) . . ? C14 C19 H19 120.3 . . ? C18 C19 H19 120.3 . . ? C25 C20 C21 119.7(11) . . ? C25 C20 As3 123.0(8) . . ? C21 C20 As3 117.0(9) . . ? C20 C21 C22 118.4(15) . . ? C20 C21 H21 120.8 . . ? C22 C21 H21 120.8 . . ? C23 C22 C21 119.6(16) . . ? C23 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C24 C23 C22 120.8(14) . . ? C24 C23 H23 119.6 . . ? C22 C23 H23 119.6 . . ? C25 C24 C23 119.8(15) . . ? C25 C24 H24 120.1 . . ? C23 C24 H24 120.1 . . ? C24 C25 C20 121.3(14) . . ? C24 C25 H25 119.4 . . ? C20 C25 H25 119.4 . . ? C27 C26 C31 119.1(11) . . ? C27 C26 As3 119.3(8) . . ? C31 C26 As3 121.6(9) . . ? C26 C27 C28 121.5(12) . . ? C26 C27 H27 119.3 . . ? C28 C27 H27 119.3 . . ? C29 C28 C27 120.2(13) . . ? C29 C28 H28 119.9 . . ? C27 C28 H28 119.9 . . ? C28 C29 C30 120.3(13) . . ? C28 C29 H29 119.8 . . ? C30 C29 H29 119.8 . . ? C29 C30 C31 120.8(14) . . ? C29 C30 H30 119.6 . . ? C31 C30 H30 119.6 . . ? C26 C31 C30 118.0(14) . . ? C26 C31 H31 121.0 . . ? C30 C31 H31 121.0 . . ? S4 C32 S5 99.4(7) . . ? S4 C32 H32A 111.9 . . ? S5 C32 H32A 111.9 . . ? S4 C32 H32B 111.9 . . ? S5 C32 H32B 111.9 . . ? H32A C32 H32B 109.6 . . ? C42 C41 N40 167(5) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S4 Pt1 As2 C14 52.8(3) . . . . ? As3 Pt1 As2 C14 -128.4(3) . . . . ? S4 Pt1 As2 C8 -73.3(3) . . . . ? As3 Pt1 As2 C8 105.4(3) . . . . ? S4 Pt1 As2 C7 171.7(3) . . . . ? As3 Pt1 As2 C7 -9.6(3) . . . . ? S5 Pt1 As3 C26 -76.8(3) . . . . ? As2 Pt1 As3 C26 104.1(3) . . . . ? S5 Pt1 As3 C20 47.8(4) . . . . ? As2 Pt1 As3 C20 -131.3(3) . . . . ? S5 Pt1 As3 C6 166.7(3) . . . . ? As2 Pt1 As3 C6 -12.4(3) . . . . ? S5 Pt1 S4 C32 1.8(6) . . . . ? As2 Pt1 S4 C32 -179.1(6) . . . . ? S4 Pt1 S5 C32 -1.7(6) . . . . ? As3 Pt1 S5 C32 179.5(6) . . . . ? C26 As3 C6 C7 -84.3(7) . . . . ? C20 As3 C6 C7 165.7(7) . . . . ? Pt1 As3 C6 C7 39.2(7) . . . . ? As3 C6 C7 As2 -48.5(8) . . . . ? C14 As2 C7 C6 168.2(7) . . . . ? C8 As2 C7 C6 -84.1(7) . . . . ? Pt1 As2 C7 C6 38.0(7) . . . . ? C14 As2 C8 C9 -124.2(8) . . . . ? C7 As2 C8 C9 128.1(8) . . . . ? Pt1 As2 C8 C9 11.1(8) . . . . ? C14 As2 C8 C13 55.4(9) . . . . ? C7 As2 C8 C13 -52.4(9) . . . . ? Pt1 As2 C8 C13 -169.4(8) . . . . ? C13 C8 C9 C10 -0.1(16) . . . . ? As2 C8 C9 C10 179.5(8) . . . . ? C8 C9 C10 C11 1.2(18) . . . . ? C9 C10 C11 C12 -1(2) . . . . ? C10 C11 C12 C13 1(2) . . . . ? C9 C8 C13 C12 -0.7(17) . . . . ? As2 C8 C13 C12 179.8(9) . . . . ? C11 C12 C13 C8 0(2) . . . . ? C8 As2 C14 C15 102.4(8) . . . . ? C7 As2 C14 C15 -149.6(8) . . . . ? Pt1 As2 C14 C15 -28.8(9) . . . . ? C8 As2 C14 C19 -77.2(9) . . . . ? C7 As2 C14 C19 30.9(9) . . . . ? Pt1 As2 C14 C19 151.7(7) . . . . ? C19 C14 C15 C16 0.4(16) . . . . ? As2 C14 C15 C16 -179.2(9) . . . . ? C14 C15 C16 C17 -1.2(18) . . . . ? C15 C16 C17 C18 1(2) . . . . ? C16 C17 C18 C19 1(2) . . . . ? C15 C14 C19 C18 1.2(16) . . . . ? As2 C14 C19 C18 -179.3(9) . . . . ? C17 C18 C19 C14 -1.9(19) . . . . ? C26 As3 C20 C25 7.9(11) . . . . ? C6 As3 C20 C25 117.5(10) . . . . ? Pt1 As3 C20 C25 -122.0(9) . . . . ? C26 As3 C20 C21 -177.2(10) . . . . ? C6 As3 C20 C21 -67.6(11) . . . . ? Pt1 As3 C20 C21 52.9(11) . . . . ? C25 C20 C21 C22 -5(2) . . . . ? As3 C20 C21 C22 180.0(12) . . . . ? C20 C21 C22 C23 5(2) . . . . ? C21 C22 C23 C24 -5(3) . . . . ? C22 C23 C24 C25 4(3) . . . . ? C23 C24 C25 C20 -4(2) . . . . ? C21 C20 C25 C24 4(2) . . . . ? As3 C20 C25 C24 179.1(11) . . . . ? C20 As3 C26 C27 -104.1(9) . . . . ? C6 As3 C26 C27 145.6(8) . . . . ? Pt1 As3 C26 C27 26.9(9) . . . . ? C20 As3 C26 C31 75.9(10) . . . . ? C6 As3 C26 C31 -34.4(10) . . . . ? Pt1 As3 C26 C31 -153.0(9) . . . . ? C31 C26 C27 C28 -0.4(17) . . . . ? As3 C26 C27 C28 179.6(9) . . . . ? C26 C27 C28 C29 3.0(19) . . . . ? C27 C28 C29 C30 -2(2) . . . . ? C28 C29 C30 C31 -1(3) . . . . ? C27 C26 C31 C30 -2.5(19) . . . . ? As3 C26 C31 C30 177.5(11) . . . . ? C29 C30 C31 C26 3(2) . . . . ? Pt1 S4 C32 S5 -2.1(7) . . . . ? Pt1 S5 C32 S4 2.1(7) . . . . ? _chemical_name_common ; (1,2-bis(diphenylarsino)ethane)-(methanedithiolato)-platinum acetonitrile solvate ; # CIF produced by WinGX routine CIF_UPDATE # Created on 2003-12-11 at 10:31:03 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.2 # Request file : F:\Monocristal\wingx\files\archive.dat # CIF files read : ub05fb3n struct data_ub05fb3n _database_code_depnum_ccdc_archive 'CCDC 263122' _audit_creation_date 2003-12-11T10:31:03-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; tetrakis((\m~3~-Sulfido)-(1,2-bis(diphenylarsino)ethane)-platinum)-cadmium(ii) diperchlorate ethanol water solvate ; _chemical_formula_moiety 'C104 H96 As8 Cd Pt4 S4, 2(Cl O4), 2.5(C2 H6 O), H2 O' _chemical_formula_sum 'C109 H113 As8 Cd Cl2 O11.5 Pt4 S4' _chemical_formula_weight 3298.36 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 23.387(6) _cell_length_b 18.798(5) _cell_length_c 51.687(14) _cell_angle_alpha 90 _cell_angle_beta 96.543(5) _cell_angle_gamma 90 _cell_volume 22575(10) _cell_formula_units_Z 8 _cell_measurement_temperature 120.0(1) _cell_measurement_reflns_used 1013 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 28.33 _cell_measurement_wavelength 0.7107 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.45 _exptl_crystal_density_method 'not measured' _exptl_crystal_density_diffrn 1.937 _exptl_crystal_F_000 12616 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 7.63 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1917 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details 'SADABS - Bruker Nonius' #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 120.0(1) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromador graphite _diffrn_measurement_device_type 'Smart-CCD-1000 BRUKER' _diffrn_measurement_method 'omega scans' _diffrn_reflns_av_R_equivalents 0.0710 _diffrn_reflns_av_unetI/netI 0.0703 _diffrn_reflns_number 104626 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 70 _diffrn_reflns_theta_min 0.79 _diffrn_reflns_theta_max 29.1 _diffrn_reflns_theta_full 29.1 _diffrn_measured_fraction_theta_full 0.898 _diffrn_measured_fraction_theta_max 0.898 _reflns_number_total 27238 _reflns_number_gt 20662 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'BRUKER Smart' _computing_cell_refinement 'BRUKER Smart' _computing_data_reduction 'BRUKER Saint' _computing_structure_solution 'SIR-99 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2094.6682P] 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 SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.000054(3) _refine_ls_number_reflns 27238 _refine_ls_number_parameters 703 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.1154 _refine_ls_R_factor_gt 0.0873 _refine_ls_wR_factor_ref 0.1847 _refine_ls_wR_factor_gt 0.1744 _refine_ls_goodness_of_fit_ref 1.203 _refine_ls_restrained_S_all 1.203 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 3.533 _refine_diff_density_min -2.936 _refine_diff_density_rms 0.321 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Cd1 Cd 0.14269(4) 0.88211(6) 0.12454(2) 0.0243(2) Uani 1 1 d . . . Pt1 Pt 0.25000(2) 0.94106(3) 0.157040(10) 0.01823(12) Uani 1 1 d . . . Pt2 Pt 0.01059(2) 0.86762(3) 0.106384(11) 0.02118(12) Uani 1 1 d . . . Pt3 Pt 0.08672(3) 0.73878(3) 0.134962(12) 0.02750(14) Uani 1 1 d . . . Pt4 Pt 0.23674(2) 0.97341(3) 0.096759(11) 0.02013(12) Uani 1 1 d . . . As1 As 0.28503(6) 0.93006(8) 0.06262(3) 0.0271(3) Uani 1 1 d . . . As2 As 0.23583(6) 1.08345(8) 0.07486(3) 0.0257(3) Uani 1 1 d . . . As3 As 0.24447(6) 1.01490(7) 0.19320(3) 0.0199(3) Uani 1 1 d . . . As4 As 0.32310(6) 0.87966(7) 0.18313(3) 0.0238(3) Uani 1 1 d . . . As5 As -0.02977(6) 0.88170(8) 0.06280(3) 0.0261(3) Uani 1 1 d . . . As6 As -0.06076(6) 0.94715(9) 0.11719(3) 0.0279(3) Uani 1 1 d . . . As7 As 0.08693(8) 0.68020(11) 0.17536(4) 0.0473(5) Uani 1 1 d . . . As8 As 0.12016(8) 0.62984(9) 0.11978(4) 0.0436(5) Uani 1 1 d . . . S1 S 0.08369(15) 0.79436(18) 0.09413(7) 0.0225(7) Uani 1 1 d . . . S2 S 0.05630(15) 0.8499(2) 0.14894(7) 0.0236(7) Uani 1 1 d . . . S3 S 0.25061(15) 0.86779(18) 0.12050(7) 0.0226(7) Uani 1 1 d . . . S4 S 0.18262(14) 1.00863(17) 0.13023(6) 0.0178(6) Uani 1 1 d . . . C1 C -0.0843(7) 0.9590(9) 0.0615(3) 0.035(4) Uiso 1 1 d . . . H1A H -0.0642 1.0035 0.0596 0.042 Uiso 1 1 calc R . . H1B H -0.1125 0.9532 0.0464 0.042 Uiso 1 1 calc R . . C2 C -0.1142(7) 0.9626(9) 0.0850(3) 0.037(4) Uiso 1 1 d . . . H2A H -0.1442 0.9268 0.0840 0.044 Uiso 1 1 calc R . . H2B H -0.1323 1.0088 0.0859 0.044 Uiso 1 1 calc R . . C3 C 0.1441(11) 0.5722(14) 0.1517(5) 0.071(7) Uiso 1 1 d . . . H3A H 0.1476 0.5225 0.1471 0.085 Uiso 1 1 calc R . . H3B H 0.1811 0.5885 0.1599 0.085 Uiso 1 1 calc R . . C4 C 0.1025(10) 0.5799(12) 0.1688(4) 0.058(6) Uiso 1 1 d . . . H4A H 0.1156 0.5566 0.1852 0.070 Uiso 1 1 calc R . . H4B H 0.0672 0.5569 0.1615 0.070 Uiso 1 1 calc R . . C5 C 0.3094(7) 1.0109(8) 0.0430(3) 0.033(4) Uiso 1 1 d . . . H5A H 0.3455 1.0297 0.0514 0.039 Uiso 1 1 calc R . . H5B H 0.3152 0.9961 0.0255 0.039 Uiso 1 1 calc R . . C6 C 0.2633(7) 1.0673(9) 0.0419(3) 0.036(4) Uiso 1 1 d . . . H6A H 0.2313 1.0532 0.0293 0.043 Uiso 1 1 calc R . . H6B H 0.2787 1.1115 0.0358 0.043 Uiso 1 1 calc R . . C7 C 0.3146(6) 0.9980(8) 0.2173(3) 0.025(3) Uiso 1 1 d . . . H7A H 0.3466 1.0237 0.2114 0.030 Uiso 1 1 calc R . . H7B H 0.3090 1.0150 0.2345 0.030 Uiso 1 1 calc R . . C8 C 0.3275(7) 0.9194(8) 0.2182(3) 0.031(3) Uiso 1 1 d . . . H8A H 0.3001 0.8953 0.2279 0.037 Uiso 1 1 calc R . . H8B H 0.3657 0.9116 0.2272 0.037 Uiso 1 1 calc R . . C9 C 0.3518(8) 0.8698(10) 0.0719(3) 0.038(4) Uiso 1 1 d . . . C10 C 0.3624(14) 0.8177(16) 0.0548(6) 0.093(9) Uiso 1 1 d . . . H10 H 0.3403 0.8122 0.0387 0.112 Uiso 1 1 calc R . . C11 C 0.4105(13) 0.7713(17) 0.0632(6) 0.095(9) Uiso 1 1 d . . . H11 H 0.4186 0.7336 0.0526 0.114 Uiso 1 1 calc R . . C12 C 0.4436(11) 0.7810(14) 0.0859(5) 0.071(7) Uiso 1 1 d . . . H12 H 0.4759 0.7528 0.0905 0.086 Uiso 1 1 calc R . . C13 C 0.4292(10) 0.8316(12) 0.1016(5) 0.058(6) Uiso 1 1 d . . . H13 H 0.4515 0.8392 0.1174 0.070 Uiso 1 1 calc R . . C14 C 0.3812(7) 0.8736(9) 0.0948(3) 0.038(4) Uiso 1 1 d . . . H14 H 0.3696 0.9054 0.1070 0.045 Uiso 1 1 calc R . . C15 C 0.2352(7) 0.8736(9) 0.0386(3) 0.034(4) Uiso 1 1 d . . . C16 C 0.2404(8) 0.8730(10) 0.0113(4) 0.044(4) Uiso 1 1 d . . . H16 H 0.2671 0.9012 0.0041 0.053 Uiso 1 1 calc R . . C17 C 0.2033(9) 0.8277(11) -0.0038(4) 0.053(5) Uiso 1 1 d . . . H17 H 0.2061 0.8253 -0.0216 0.063 Uiso 1 1 calc R . . C18 C 0.1643(9) 0.7879(11) 0.0059(4) 0.050(5) Uiso 1 1 d . . . H18 H 0.1401 0.7594 -0.0053 0.059 Uiso 1 1 calc R . . C19 C 0.1586(9) 0.7879(11) 0.0327(4) 0.051(5) Uiso 1 1 d . . . H19 H 0.1311 0.7597 0.0394 0.062 Uiso 1 1 calc R . . C20 C 0.1946(8) 0.8305(9) 0.0487(4) 0.040(4) Uiso 1 1 d . . . H20 H 0.1920 0.8306 0.0665 0.048 Uiso 1 1 calc R . . C21 C 0.2921(7) 1.1471(8) 0.0915(3) 0.030(3) Uiso 1 1 d . . . C22 C 0.3371(8) 1.1190(10) 0.1083(4) 0.043(4) Uiso 1 1 d . . . H22 H 0.3379 1.0707 0.1121 0.051 Uiso 1 1 calc R . . C23 C 0.3816(9) 1.1636(11) 0.1195(4) 0.054(5) Uiso 1 1 d . . . H23 H 0.4129 1.1445 0.1299 0.064 Uiso 1 1 calc R . . C24 C 0.3782(9) 1.2336(11) 0.1151(4) 0.049(5) Uiso 1 1 d . . . H24 H 0.4061 1.2636 0.1234 0.059 Uiso 1 1 calc R . . C25 C 0.3354(9) 1.2608(12) 0.0991(4) 0.056(5) Uiso 1 1 d . . . H25 H 0.3353 1.3096 0.0962 0.067 Uiso 1 1 calc R . . C26 C 0.2898(9) 1.2200(11) 0.0862(4) 0.052(5) Uiso 1 1 d . . . H26 H 0.2604 1.2404 0.0750 0.062 Uiso 1 1 calc R . . C27 C 0.1655(8) 1.1359(10) 0.0666(4) 0.040(4) Uiso 1 1 d . . . C28 C 0.1611(10) 1.1835(12) 0.0451(4) 0.060(6) Uiso 1 1 d . . . H28 H 0.1921 1.1904 0.0356 0.072 Uiso 1 1 calc R . . C29 C 0.1078(12) 1.2208(15) 0.0384(5) 0.079(8) Uiso 1 1 d . . . H29 H 0.1044 1.2553 0.0255 0.095 Uiso 1 1 calc R . . C30 C 0.0619(12) 1.2040(14) 0.0517(5) 0.074(7) Uiso 1 1 d . . . H30 H 0.0264 1.2248 0.0466 0.089 Uiso 1 1 calc R . . C31 C 0.0672(11) 1.1578(13) 0.0721(5) 0.068(7) Uiso 1 1 d . . . H31 H 0.0357 1.1488 0.0811 0.082 Uiso 1 1 calc R . . C32 C 0.1188(7) 1.1242(9) 0.0795(3) 0.038(4) Uiso 1 1 d . . . H32 H 0.1218 1.0930 0.0936 0.045 Uiso 1 1 calc R . . C33 C 0.2371(6) 1.1161(8) 0.1863(3) 0.026(3) Uiso 1 1 d . . . C34 C 0.2698(8) 1.1451(10) 0.1701(4) 0.043(4) Uiso 1 1 d . . . H34 H 0.2962 1.1174 0.1624 0.052 Uiso 1 1 calc R . . C35 C 0.2649(10) 1.2171(12) 0.1645(4) 0.059(6) Uiso 1 1 d . . . H35 H 0.2905 1.2387 0.1544 0.071 Uiso 1 1 calc R . . C36 C 0.2233(8) 1.2559(11) 0.1736(4) 0.045(4) Uiso 1 1 d . . . H36 H 0.2176 1.3028 0.1682 0.054 Uiso 1 1 calc R . . C37 C 0.1893(8) 1.2272(10) 0.1906(4) 0.042(4) Uiso 1 1 d . . . H37 H 0.1622 1.2552 0.1977 0.050 Uiso 1 1 calc R . . C38 C 0.1956(7) 1.1548(9) 0.1975(3) 0.035(4) Uiso 1 1 d . . . H38 H 0.1729 1.1337 0.2090 0.042 Uiso 1 1 calc R . . C39 C 0.1814(6) 0.9950(8) 0.2130(3) 0.024(3) Uiso 1 1 d . . . C40 C 0.1853(7) 1.0054(8) 0.2399(3) 0.031(3) Uiso 1 1 d . . . H40 H 0.2197 1.0209 0.2490 0.037 Uiso 1 1 calc R . . C41 C 0.1387(9) 0.9928(11) 0.2528(4) 0.054(5) Uiso 1 1 d . . . H41 H 0.1411 1.0003 0.2707 0.064 Uiso 1 1 calc R . . C42 C 0.0883(10) 0.9693(12) 0.2395(4) 0.061(6) Uiso 1 1 d . . . H42 H 0.0568 0.9599 0.2485 0.073 Uiso 1 1 calc R . . C43 C 0.0838(10) 0.9592(11) 0.2130(4) 0.054(5) Uiso 1 1 d . . . H43 H 0.0494 0.9432 0.2040 0.065 Uiso 1 1 calc R . . C44 C 0.1302(7) 0.9729(9) 0.1999(3) 0.035(4) Uiso 1 1 d . . . H44 H 0.1270 0.9672 0.1819 0.042 Uiso 1 1 calc R . . C45 C 0.3993(6) 0.8971(8) 0.1729(3) 0.024(3) Uiso 1 1 d . . . C46 C 0.4080(6) 0.9554(7) 0.1576(3) 0.023(3) Uiso 1 1 d . . . H46 H 0.3777 0.9855 0.1518 0.027 Uiso 1 1 calc R . . C47 C 0.4634(7) 0.9679(10) 0.1512(3) 0.038(4) Uiso 1 1 d . . . H47 H 0.4696 1.0052 0.1401 0.045 Uiso 1 1 calc R . . C48 C 0.5098(8) 0.9256(9) 0.1611(3) 0.039(4) Uiso 1 1 d . . . H48 H 0.5470 0.9364 0.1576 0.047 Uiso 1 1 calc R . . C49 C 0.4998(8) 0.8681(9) 0.1761(3) 0.038(4) Uiso 1 1 d . . . H49 H 0.5305 0.8389 0.1823 0.045 Uiso 1 1 calc R . . C50 C 0.4456(7) 0.8522(9) 0.1823(3) 0.037(4) Uiso 1 1 d . . . H50 H 0.4396 0.8127 0.1925 0.045 Uiso 1 1 calc R . . C51 C 0.3206(7) 0.7784(9) 0.1872(3) 0.036(4) Uiso 1 1 d . . . C52 C 0.3076(9) 0.7353(11) 0.1662(4) 0.052(5) Uiso 1 1 d . . . H52 H 0.3010 0.7553 0.1497 0.062 Uiso 1 1 calc R . . C53 C 0.3043(9) 0.6627(11) 0.1689(4) 0.050(5) Uiso 1 1 d . . . H53 H 0.2937 0.6347 0.1543 0.060 Uiso 1 1 calc R . . C54 C 0.3158(8) 0.6320(11) 0.1921(4) 0.048(5) Uiso 1 1 d . . . H54 H 0.3128 0.5828 0.1936 0.058 Uiso 1 1 calc R . . C55 C 0.3317(10) 0.6717(13) 0.2132(5) 0.066(6) Uiso 1 1 d . . . H55 H 0.3410 0.6498 0.2293 0.080 Uiso 1 1 calc R . . C56 C 0.3345(8) 0.7470(11) 0.2112(4) 0.048(5) Uiso 1 1 d . . . H56 H 0.3454 0.7747 0.2259 0.057 Uiso 1 1 calc R . . C57 C 0.0225(7) 0.9127(9) 0.0389(3) 0.032(3) Uiso 1 1 d . . . C58 C 0.0692(8) 0.9524(10) 0.0484(4) 0.045(4) Uiso 1 1 d . . . H58 H 0.0767 0.9631 0.0661 0.054 Uiso 1 1 calc R . . C59 C 0.1054(9) 0.9763(11) 0.0304(4) 0.052(5) Uiso 1 1 d . . . H59 H 0.1369 1.0044 0.0364 0.063 Uiso 1 1 calc R . . C60 C 0.0967(9) 0.9607(11) 0.0049(4) 0.052(5) Uiso 1 1 d . . . H60 H 0.1224 0.9764 -0.0063 0.062 Uiso 1 1 calc R . . C61 C 0.0492(8) 0.9211(10) -0.0042(4) 0.046(4) Uiso 1 1 d . . . H61 H 0.0422 0.9108 -0.0219 0.055 Uiso 1 1 calc R . . C62 C 0.0118(8) 0.8965(9) 0.0127(3) 0.039(4) Uiso 1 1 d . . . H62 H -0.0201 0.8694 0.0065 0.046 Uiso 1 1 calc R . . C63 C -0.0673(6) 0.8006(8) 0.0458(3) 0.026(3) Uiso 1 1 d . . . C64 C -0.0338(9) 0.7414(10) 0.0418(4) 0.044(4) Uiso 1 1 d . . . H64 H 0.0052 0.7408 0.0478 0.053 Uiso 1 1 calc R . . C65 C -0.0599(8) 0.6822(10) 0.0282(4) 0.042(4) Uiso 1 1 d . . . H65 H -0.0381 0.6425 0.0250 0.051 Uiso 1 1 calc R . . C66 C -0.1170(7) 0.6841(9) 0.0200(3) 0.037(4) Uiso 1 1 d . . . H66 H -0.1339 0.6450 0.0112 0.045 Uiso 1 1 calc R . . C67 C -0.1505(8) 0.7407(10) 0.0242(3) 0.041(4) Uiso 1 1 d . . . H67 H -0.1898 0.7397 0.0188 0.049 Uiso 1 1 calc R . . C68 C -0.1254(7) 0.8010(9) 0.0369(3) 0.035(4) Uiso 1 1 d . . . H68 H -0.1477 0.8409 0.0392 0.042 Uiso 1 1 calc R . . C69 C -0.0330(7) 1.0396(9) 0.1268(3) 0.034(4) Uiso 1 1 d . . . C70 C 0.0274(7) 1.0530(9) 0.1326(3) 0.035(4) Uiso 1 1 d . . . H70 H 0.0536 1.0163 0.1312 0.042 Uiso 1 1 calc R . . C71 C 0.0469(8) 1.1189(9) 0.1401(3) 0.039(4) Uiso 1 1 d . . . H71 H 0.0863 1.1276 0.1425 0.047 Uiso 1 1 calc R . . C72 C 0.0104(10) 1.1715(13) 0.1441(5) 0.062(6) Uiso 1 1 d . . . H72 H 0.0245 1.2147 0.1509 0.075 Uiso 1 1 calc R . . C73 C -0.0500(11) 1.1615(14) 0.1379(5) 0.069(7) Uiso 1 1 d . . . H73 H -0.0754 1.1991 0.1390 0.083 Uiso 1 1 calc R . . C74 C -0.0700(9) 1.0944(11) 0.1303(4) 0.051(5) Uiso 1 1 d . . . H74 H -0.1095 1.0864 0.1275 0.062 Uiso 1 1 calc R . . C75 C -0.1110(7) 0.9276(9) 0.1444(3) 0.032(4) Uiso 1 1 d . . . C76 C -0.0857(9) 0.9029(10) 0.1674(4) 0.048(5) Uiso 1 1 d . . . H76 H -0.0466 0.8927 0.1696 0.057 Uiso 1 1 calc R . . C77 C -0.1191(10) 0.8927(12) 0.1879(5) 0.063(6) Uiso 1 1 d . . . H77 H -0.1023 0.8768 0.2041 0.076 Uiso 1 1 calc R . . C78 C -0.1774(8) 0.9068(10) 0.1838(4) 0.046(4) Uiso 1 1 d . . . H78 H -0.1997 0.9015 0.1974 0.055 Uiso 1 1 calc R . . C79 C -0.2022(8) 0.9278(9) 0.1605(3) 0.037(4) Uiso 1 1 d . . . H79 H -0.2417 0.9355 0.1580 0.045 Uiso 1 1 calc R . . C80 C -0.1695(8) 0.9385(10) 0.1397(4) 0.042(4) Uiso 1 1 d . . . H80 H -0.1866 0.9525 0.1234 0.051 Uiso 1 1 calc R . . C81 C 0.1414(7) 0.7100(8) 0.2037(3) 0.030(3) Uiso 1 1 d . . . C82 C 0.1522(10) 0.7809(12) 0.2086(4) 0.058(6) Uiso 1 1 d . . . H82 H 0.1349 0.8143 0.1969 0.069 Uiso 1 1 calc R . . C83 C 0.1872(9) 0.8042(12) 0.2298(4) 0.055(5) Uiso 1 1 d . . . H83 H 0.1940 0.8526 0.2323 0.067 Uiso 1 1 calc R . . C84 C 0.2121(8) 0.7561(10) 0.2473(4) 0.042(4) Uiso 1 1 d . . . H84 H 0.2353 0.7717 0.2620 0.050 Uiso 1 1 calc R . . C85 C 0.2030(9) 0.6865(11) 0.2433(4) 0.049(5) Uiso 1 1 d . . . H85 H 0.2203 0.6539 0.2552 0.059 Uiso 1 1 calc R . . C86 C 0.1682(8) 0.6625(10) 0.2215(3) 0.040(4) Uiso 1 1 d . . . H86 H 0.1629 0.6139 0.2189 0.047 Uiso 1 1 calc R . . C87 C 0.0146(12) 0.6740(15) 0.1898(5) 0.076(7) Uiso 1 1 d . . . C88 C 0.0085(14) 0.6077(18) 0.2049(6) 0.097(10) Uiso 1 1 d . . . H88 H 0.0357 0.5715 0.2069 0.117 Uiso 1 1 calc R . . C89 C -0.0450(16) 0.607(2) 0.2159(7) 0.118(12) Uiso 1 1 d . . . H89 H -0.0539 0.5691 0.2263 0.141 Uiso 1 1 calc R . . C90 C -0.0878(15) 0.6692(18) 0.2107(7) 0.104(10) Uiso 1 1 d . . . H90 H -0.1185 0.6741 0.2205 0.125 Uiso 1 1 calc R . . C91 C -0.0807(15) 0.7129(19) 0.1931(7) 0.103(10) Uiso 1 1 d . . . H91 H -0.1098 0.7454 0.1880 0.124 Uiso 1 1 calc R . . C92 C -0.0292(12) 0.7141(15) 0.1808(6) 0.083(8) Uiso 1 1 d . . . H92 H -0.0266 0.7432 0.1664 0.099 Uiso 1 1 calc R . . C93 C 0.0627(8) 0.5736(10) 0.0996(4) 0.040(4) Uiso 1 1 d . . . C94 C 0.0733(11) 0.5020(14) 0.0940(5) 0.071(7) Uiso 1 1 d . . . H94 H 0.1081 0.4801 0.0998 0.086 Uiso 1 1 calc R . . C95 C 0.0284(9) 0.4652(12) 0.0792(4) 0.055(5) Uiso 1 1 d . . . H95 H 0.0338 0.4176 0.0752 0.066 Uiso 1 1 calc R . . C96 C -0.0227(9) 0.4968(11) 0.0704(4) 0.054(5) Uiso 1 1 d . . . H96 H -0.0507 0.4724 0.0596 0.065 Uiso 1 1 calc R . . C97 C -0.0317(9) 0.5659(11) 0.0780(4) 0.048(5) Uiso 1 1 d . . . H97 H -0.0679 0.5860 0.0737 0.057 Uiso 1 1 calc R . . C98 C 0.0102(8) 0.6058(10) 0.0915(3) 0.040(4) Uiso 1 1 d . . . H98 H 0.0039 0.6535 0.0951 0.047 Uiso 1 1 calc R . . C99 C 0.1877(8) 0.6321(10) 0.1008(4) 0.041(4) Uiso 1 1 d . . . C100 C 0.2015(14) 0.5824(18) 0.0821(6) 0.099(10) Uiso 1 1 d . . . H100 H 0.1760 0.5454 0.0775 0.118 Uiso 1 1 calc R . . C101 C 0.2529(14) 0.5866(17) 0.0702(6) 0.096(9) Uiso 1 1 d . . . H101 H 0.2614 0.5532 0.0579 0.115 Uiso 1 1 calc R . . C102 C 0.2884(9) 0.6392(11) 0.0772(4) 0.051(5) Uiso 1 1 d . . . H102 H 0.3249 0.6400 0.0716 0.061 Uiso 1 1 calc R . . C103 C 0.2716(9) 0.6925(11) 0.0925(4) 0.050(5) Uiso 1 1 d . . . H103 H 0.2944 0.7330 0.0950 0.060 Uiso 1 1 calc R . . C104 C 0.2232(9) 0.6886(11) 0.1042(4) 0.050(5) Uiso 1 1 d . . . H104 H 0.2140 0.7257 0.1149 0.060 Uiso 1 1 calc R . . Cl1 Cl 0.7356(2) 0.9065(2) 0.03567(10) 0.0479(12) Uani 1 1 d . . . Cl3 Cl 0.1576(3) 0.4177(4) 0.21251(15) 0.0263(15) Uiso 0.50 1 d P A 2 O301 O 0.7739(9) 0.9543(9) 0.0253(3) 0.079(5) Uani 1 1 d . . . O304 O 0.7561(6) 0.8929(8) 0.0623(3) 0.054(4) Uani 1 1 d . . . O302 O 0.7323(7) 0.8418(8) 0.0217(3) 0.073(5) Uani 1 1 d . . . O303 O 0.6793(8) 0.9379(10) 0.0351(5) 0.116(9) Uani 1 1 d . . . O200 O 0.6846(10) 0.8954(11) 0.1058(4) 0.112(7) Uiso 1 1 d D . . C201 C 0.6630(11) 0.8265(12) 0.1064(5) 0.076(7) Uiso 1 1 d D . . H21A H 0.6938 0.7950 0.1134 0.091 Uiso 1 1 calc R . . H21B H 0.6505 0.8115 0.0887 0.091 Uiso 1 1 calc R . . C202 C 0.6167(11) 0.8191(14) 0.1214(5) 0.081(8) Uiso 1 1 d D . . H22C H 0.6290 0.8321 0.1391 0.122 Uiso 1 1 calc R . . H22A H 0.6038 0.7706 0.1207 0.122 Uiso 1 1 calc R . . H22B H 0.5857 0.8496 0.1145 0.122 Uiso 1 1 calc R . . O203 O -0.013(2) 0.120(3) 0.2089(10) 0.136(18) Uiso 0.50 1 d PD . . C204 C 0.0343(18) 0.164(2) 0.2160(10) 0.066(13) Uiso 0.50 1 d PD . . H24B H 0.0498 0.1803 0.2004 0.079 Uiso 0.50 1 calc PR . . H24A H 0.0640 0.1368 0.2263 0.079 Uiso 0.50 1 calc PR . . C205 C 0.019(5) 0.223(5) 0.231(3) 0.14(6) Uiso 0.25 1 d PD . . H25C H 0.0533 0.2511 0.2356 0.214 Uiso 0.25 1 calc PR . . H25A H 0.0034 0.2072 0.2458 0.214 Uiso 0.25 1 calc PR . . H25B H -0.0084 0.2516 0.2200 0.214 Uiso 0.25 1 calc PR . . O206 O 0.564(4) 0.129(3) -0.0023(15) 0.12(3) Uiso 0.25 1 d PD B 2 C207 C 0.5863(16) 0.0749(18) 0.0146(7) 0.043(9) Uiso 0.50 1 d PD B 2 H27B H 0.5803 0.0874 0.0323 0.051 Uiso 0.50 1 calc PR B 2 H27A H 0.6274 0.0706 0.0138 0.051 Uiso 0.50 1 calc PR B 2 C208 C 0.5594(18) 0.009(2) 0.0080(11) 0.12(2) Uiso 0.50 1 d PD B 2 H28C H 0.5187 0.0160 0.0039 0.176 Uiso 0.50 1 calc PR B 2 H28A H 0.5664 -0.0232 0.0224 0.176 Uiso 0.50 1 calc PR B 2 H28B H 0.5748 -0.0108 -0.0069 0.176 Uiso 0.50 1 calc PR B 2 O209 O 0.6048(19) 0.0264(18) 0.0022(8) 0.127(17) Uiso 0.50 1 d PRD B 1 C210 C 0.6268(17) 0.0888(17) 0.0135(8) 0.18(4) Uiso 0.50 1 d PRD B 1 H31A H 0.6148 0.1287 0.0023 0.216 Uiso 0.50 1 calc PR B 1 H31B H 0.6686 0.0869 0.0154 0.216 Uiso 0.50 1 calc PR B 1 C211 C 0.607(3) 0.099(3) 0.0380(9) 0.10(2) Uiso 0.50 1 d PD B 1 H32B H 0.5721 0.1251 0.0361 0.152 Uiso 0.50 1 calc PR B 1 H32A H 0.6359 0.1242 0.0492 0.152 Uiso 0.50 1 calc PR B 1 H32C H 0.6009 0.0530 0.0456 0.152 Uiso 0.50 1 calc PR B 1 Cl2 Cl 0.1754(3) 0.4390(4) 0.20801(15) 0.0279(15) Uiso 0.50 1 d P A 1 O306 O 0.2136(11) 0.4980(14) 0.2066(5) 0.049(7) Uiso 0.50 1 d P A 1 O312 O 0.1313(15) 0.3556(18) 0.2216(7) 0.072(9) Uiso 0.50 1 d P A 2 O308 O 0.1560(5) 0.4144(7) 0.1834(2) 0.044(3) Uiso 1 1 d . . . O307 O 0.1180(13) 0.4585(15) 0.2197(6) 0.041(7) Uiso 0.50 1 d P A 1 O310 O 0.2055(10) 0.3811(14) 0.2227(5) 0.033(5) Uiso 0.50 1 d P A 1 O309 O 0.2164(15) 0.4133(19) 0.2249(7) 0.065(9) Uiso 0.50 1 d P A 2 O311 O 0.1339(12) 0.4781(15) 0.2219(5) 0.038(7) Uiso 0.50 1 d P A 2 O400 O 0.0000 0.441(3) 0.2500 0.090(16) Uiso 0.50 2 d SP C 1 O401 O -0.0316(18) 0.387(2) 0.2508(9) 0.105(14) Uiso 0.50 1 d P . 2 H200 H 0.6993 0.8974 0.0909 0.150 Uiso 1 1 d . . . H203 H -0.0367 0.1462 0.2015 0.150 Uiso 0.50 1 d P . . H206 H 0.5561 0.1609 0.0072 0.150 Uiso 0.25 1 d P D 2 H209 H 0.6246 -0.0043 0.0116 0.150 Uiso 0.50 1 d P E 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 Cd1 0.0190(5) 0.0241(5) 0.0295(5) -0.0009(4) 0.0009(4) -0.0101(4) Pt1 0.0158(2) 0.0135(2) 0.0250(3) -0.0037(2) 0.00105(19) -0.00174(19) Pt2 0.0182(3) 0.0226(3) 0.0219(3) 0.0036(2) -0.0013(2) -0.0079(2) Pt3 0.0238(3) 0.0221(3) 0.0343(3) 0.0095(2) -0.0066(2) -0.0096(2) Pt4 0.0151(2) 0.0215(3) 0.0242(3) -0.0048(2) 0.00396(19) -0.0057(2) As1 0.0201(7) 0.0319(8) 0.0297(8) -0.0119(6) 0.0055(6) -0.0063(6) As2 0.0219(7) 0.0299(8) 0.0267(8) 0.0015(6) 0.0097(6) -0.0033(6) As3 0.0199(7) 0.0149(6) 0.0239(7) -0.0031(5) -0.0016(5) 0.0008(5) As4 0.0215(7) 0.0165(7) 0.0333(8) -0.0002(6) 0.0020(6) 0.0027(5) As5 0.0237(7) 0.0291(8) 0.0241(7) 0.0044(6) -0.0030(6) -0.0075(6) As6 0.0201(7) 0.0314(8) 0.0319(8) 0.0019(7) 0.0012(6) -0.0028(6) As7 0.0364(10) 0.0482(11) 0.0535(12) 0.0324(9) -0.0120(9) -0.0173(8) As8 0.0338(9) 0.0180(8) 0.0729(13) 0.0057(8) -0.0207(9) -0.0075(7) S1 0.0232(17) 0.0186(16) 0.0244(18) 0.0005(13) -0.0031(14) -0.0063(13) S2 0.0189(17) 0.0276(18) 0.0232(17) 0.0049(14) -0.0031(13) -0.0078(14) S3 0.0198(16) 0.0177(16) 0.0310(19) -0.0070(14) 0.0055(14) -0.0032(13) S4 0.0152(15) 0.0173(15) 0.0212(16) 0.0007(12) 0.0028(12) -0.0005(12) Cl1 0.042(2) 0.038(2) 0.057(3) -0.015(2) -0.022(2) 0.004(2) O301 0.133(16) 0.060(10) 0.042(9) -0.001(8) 0.005(9) -0.012(10) O304 0.037(7) 0.073(10) 0.049(8) 0.002(7) -0.005(6) -0.006(7) O302 0.068(10) 0.052(9) 0.089(12) -0.037(8) -0.033(9) 0.006(8) O303 0.064(11) 0.084(13) 0.18(2) -0.051(14) -0.058(13) 0.044(10) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Cd1 S4 2.560(3) . ? Cd1 S1 2.569(4) . ? Cd1 S3 2.570(4) . ? Cd1 S2 2.573(4) . ? Cd1 Pt1 3.0639(12) . ? Cd1 Pt3 3.0699(13) . ? Cd1 Pt2 3.1367(14) . ? Cd1 Pt4 3.2501(13) . ? Pt1 S3 2.339(4) . ? Pt1 As3 2.3436(15) . ? Pt1 S4 2.349(3) . ? Pt1 As4 2.3555(16) . ? Pt1 Pt4 3.1549(11) . ? Pt2 S1 2.338(4) . ? Pt2 As6 2.3546(17) . ? Pt2 As5 2.3561(17) . ? Pt2 S2 2.357(4) . ? Pt3 S2 2.346(4) . ? Pt3 S1 2.349(4) . ? Pt3 As8 2.358(2) . ? Pt3 As7 2.360(2) . ? Pt4 S3 2.337(4) . ? Pt4 As1 2.3469(16) . ? Pt4 S4 2.352(3) . ? Pt4 As2 2.3570(17) . ? As1 C15 1.922(17) . ? As1 C9 1.944(18) . ? As1 C5 1.949(16) . ? As2 C21 1.910(16) . ? As2 C6 1.914(17) . ? As2 C27 1.924(18) . ? As3 C39 1.927(15) . ? As3 C33 1.939(15) . ? As3 C7 1.968(14) . ? As4 C51 1.917(17) . ? As4 C45 1.942(15) . ? As4 C8 1.952(16) . ? As5 C63 1.920(15) . ? As5 C57 1.925(16) . ? As5 C1 1.929(17) . ? As6 C69 1.901(17) . ? As6 C75 1.966(16) . ? As6 C2 1.984(17) . ? As7 C81 1.913(16) . ? As7 C87 1.93(3) . ? As7 C4 1.96(2) . ? As8 C93 1.921(18) . ? As8 C99 1.952(19) . ? As8 C3 2.00(2) . ? C1 C2 1.47(2) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.39(3) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.51(2) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.51(2) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C14 1.30(2) . ? C9 C10 1.36(3) . ? C10 C11 1.45(4) . ? C10 H10 0.9300 . ? C11 C12 1.34(4) . ? C11 H11 0.9300 . ? C12 C13 1.32(3) . ? C12 H12 0.9300 . ? C13 C14 1.38(3) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C15 C20 1.39(2) . ? C15 C16 1.43(2) . ? C16 C17 1.39(3) . ? C16 H16 0.9300 . ? C17 C18 1.32(3) . ? C17 H17 0.9300 . ? C18 C19 1.41(3) . ? C18 H18 0.9300 . ? C19 C20 1.37(3) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C22 1.39(2) . ? C21 C26 1.40(3) . ? C22 C23 1.41(3) . ? C22 H22 0.9300 . ? C23 C24 1.34(3) . ? C23 H23 0.9300 . ? C24 C25 1.33(3) . ? C24 H24 0.9300 . ? C25 C26 1.42(3) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C27 C32 1.36(2) . ? C27 C28 1.42(3) . ? C28 C29 1.44(3) . ? C28 H28 0.9300 . ? C29 C30 1.37(3) . ? C29 H29 0.9300 . ? C30 C31 1.36(3) . ? C30 H30 0.9300 . ? C31 C32 1.38(3) . ? C31 H31 0.9300 . ? C32 H32 0.9300 . ? C33 C34 1.31(2) . ? C33 C38 1.39(2) . ? C34 C35 1.39(3) . ? C34 H34 0.9300 . ? C35 C36 1.34(3) . ? C35 H35 0.9300 . ? C36 C37 1.36(3) . ? C36 H36 0.9300 . ? C37 C38 1.41(2) . ? C37 H37 0.9300 . ? C38 H38 0.9300 . ? C39 C44 1.37(2) . ? C39 C40 1.39(2) . ? C40 C41 1.36(3) . ? C40 H40 0.9300 . ? C41 C42 1.37(3) . ? C41 H41 0.9300 . ? C42 C43 1.38(3) . ? C42 H42 0.9300 . ? C43 C44 1.37(3) . ? C43 H43 0.9300 . ? C44 H44 0.9300 . ? C45 C46 1.38(2) . ? C45 C50 1.42(2) . ? C46 C47 1.40(2) . ? C46 H46 0.9300 . ? C47 C48 1.39(2) . ? C47 H47 0.9300 . ? C48 C49 1.37(2) . ? C48 H48 0.9300 . ? C49 C50 1.37(2) . ? C49 H49 0.9300 . ? C50 H50 0.9300 . ? C51 C52 1.36(3) . ? C51 C56 1.38(3) . ? C52 C53 1.38(3) . ? C52 H52 0.9300 . ? C53 C54 1.33(3) . ? C53 H53 0.9300 . ? C54 C55 1.34(3) . ? C54 H54 0.9300 . ? C55 C56 1.42(3) . ? C55 H55 0.9300 . ? C56 H56 0.9300 . ? C57 C58 1.37(2) . ? C57 C62 1.39(2) . ? C58 C59 1.40(3) . ? C58 H58 0.9300 . ? C59 C60 1.34(3) . ? C59 H59 0.9300 . ? C60 C61 1.38(3) . ? C60 H60 0.9300 . ? C61 C62 1.38(3) . ? C61 H61 0.9300 . ? C62 H62 0.9300 . ? C63 C68 1.38(2) . ? C63 C64 1.39(2) . ? C64 C65 1.42(3) . ? C64 H64 0.9300 . ? C65 C66 1.36(2) . ? C65 H65 0.9300 . ? C66 C67 1.35(2) . ? C66 H66 0.9300 . ? C67 C68 1.40(2) . ? C67 H67 0.9300 . ? C68 H68 0.9300 . ? C69 C74 1.37(3) . ? C69 C70 1.43(2) . ? C70 C71 1.36(2) . ? C70 H70 0.9300 . ? C71 C72 1.34(3) . ? C71 H71 0.9300 . ? C72 C73 1.42(3) . ? C72 H72 0.9300 . ? C73 C74 1.39(3) . ? C73 H73 0.9300 . ? C74 H74 0.9300 . ? C75 C76 1.35(2) . ? C75 C80 1.38(2) . ? C76 C77 1.40(3) . ? C76 H76 0.9300 . ? C77 C78 1.38(3) . ? C77 H77 0.9300 . ? C78 C79 1.33(2) . ? C78 H78 0.9300 . ? C79 C80 1.40(2) . ? C79 H79 0.9300 . ? C80 H80 0.9300 . ? C81 C82 1.37(3) . ? C81 C86 1.38(2) . ? C82 C83 1.37(3) . ? C82 H82 0.9300 . ? C83 C84 1.36(3) . ? C83 H83 0.9300 . ? C84 C85 1.34(3) . ? C84 H84 0.9300 . ? C85 C86 1.39(3) . ? C85 H85 0.9300 . ? C86 H86 0.9300 . ? C87 C92 1.31(4) . ? C87 C88 1.48(4) . ? C88 C89 1.43(4) . ? C88 H88 0.9300 . ? C89 C90 1.54(5) . ? C89 H89 0.9300 . ? C90 C91 1.25(4) . ? C90 H90 0.9300 . ? C91 C92 1.43(4) . ? C91 H91 0.9300 . ? C92 H92 0.9300 . ? C93 C98 1.39(2) . ? C93 C94 1.41(3) . ? C94 C95 1.41(3) . ? C94 H94 0.9300 . ? C95 C96 1.37(3) . ? C95 H95 0.9300 . ? C96 C97 1.38(3) . ? C96 H96 0.9300 . ? C97 C98 1.36(3) . ? C97 H97 0.9300 . ? C98 H98 0.9300 . ? C99 C104 1.35(3) . ? C99 C100 1.41(4) . ? C100 C101 1.41(4) . ? C100 H100 0.9300 . ? C101 C102 1.31(4) . ? C101 H101 0.9300 . ? C102 C103 1.36(3) . ? C102 H102 0.9300 . ? C103 C104 1.35(3) . ? C103 H103 0.9300 . ? C104 H104 0.9300 . ? Cl1 O302 1.411(14) . ? Cl1 O301 1.415(18) . ? Cl1 O304 1.429(14) . ? Cl1 O303 1.441(17) . ? Cl3 O311 1.38(3) . ? Cl3 O312 1.42(3) . ? Cl3 O309 1.45(4) . ? Cl3 O308 1.502(14) . ? O200 C201 1.392(17) . ? O200 H200 0.88(2) . ? C201 C202 1.41(3) . ? C201 H21A 0.9700 . ? C201 H21B 0.9700 . ? C202 H22C 0.9600 . ? C202 H22A 0.9600 . ? C202 H22B 0.9600 . ? O203 C204 1.394(19) . ? O203 H203 0.81(5) . ? C204 C205 1.41(3) . ? C204 H24B 0.9700 . ? C204 H24A 0.9700 . ? C205 H25C 0.9600 . ? C205 H25A 0.9600 . ? C205 H25B 0.9600 . ? O206 C207 1.392(19) . ? O206 H206 0.81(9) . ? C207 C208 1.42(3) . ? C207 H27B 0.9700 . ? C207 H27A 0.9700 . ? C208 H28C 0.9600 . ? C208 H28A 0.9600 . ? C208 H28B 0.9600 . ? C208 H209 1.54(4) . ? O209 C210 1.383(3) . ? O209 H209 0.86(4) . ? C210 C211 1.41(3) . ? C210 H31A 0.9700 . ? C210 H31B 0.9700 . ? C211 H32B 0.9600 . ? C211 H32A 0.9600 . ? C211 H32C 0.9600 . ? Cl2 O308 1.380(14) . ? Cl2 O306 1.43(3) . ? Cl2 O310 1.46(3) . ? Cl2 O307 1.58(3) . ? O401 O401 1.49(8) 2 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S4 Cd1 S1 146.14(12) . . ? S4 Cd1 S3 76.00(11) . . ? S1 Cd1 S3 110.30(12) . . ? S4 Cd1 S2 117.32(12) . . ? S1 Cd1 S2 75.62(12) . . ? S3 Cd1 S2 148.01(12) . . ? S4 Cd1 Pt1 48.37(8) . . ? S1 Cd1 Pt1 156.47(9) . . ? S3 Cd1 Pt1 48.08(8) . . ? S2 Cd1 Pt1 117.14(9) . . ? S4 Cd1 Pt3 162.27(9) . . ? S1 Cd1 Pt3 48.22(8) . . ? S3 Cd1 Pt3 111.38(9) . . ? S2 Cd1 Pt3 48.15(9) . . ? Pt1 Cd1 Pt3 124.07(4) . . ? S4 Cd1 Pt2 116.68(8) . . ? S1 Cd1 Pt2 47.10(9) . . ? S3 Cd1 Pt2 155.43(9) . . ? S2 Cd1 Pt2 47.51(8) . . ? Pt1 Cd1 Pt2 155.88(4) . . ? Pt3 Cd1 Pt2 63.33(2) . . ? S4 Cd1 Pt4 45.88(8) . . ? S1 Cd1 Pt4 114.34(9) . . ? S3 Cd1 Pt4 45.52(8) . . ? S2 Cd1 Pt4 161.73(9) . . ? Pt1 Cd1 Pt4 59.87(3) . . ? Pt3 Cd1 Pt4 149.83(4) . . ? Pt2 Cd1 Pt4 127.36(4) . . ? S3 Pt1 As3 177.19(10) . . ? S3 Pt1 S4 84.70(12) . . ? As3 Pt1 S4 93.20(9) . . ? S3 Pt1 As4 95.91(10) . . ? As3 Pt1 As4 86.33(5) . . ? S4 Pt1 As4 175.52(9) . . ? S3 Pt1 Cd1 54.85(9) . . ? As3 Pt1 Cd1 122.37(5) . . ? S4 Pt1 Cd1 54.53(8) . . ? As4 Pt1 Cd1 129.23(5) . . ? S3 Pt1 Pt4 47.55(9) . . ? As3 Pt1 Pt4 131.71(4) . . ? S4 Pt1 Pt4 47.89(8) . . ? As4 Pt1 Pt4 130.03(4) . . ? Cd1 Pt1 Pt4 63.00(3) . . ? S1 Pt2 As6 176.42(10) . . ? S1 Pt2 As5 91.89(10) . . ? As6 Pt2 As5 86.44(6) . . ? S1 Pt2 S2 84.34(13) . . ? As6 Pt2 S2 97.28(10) . . ? As5 Pt2 S2 176.17(11) . . ? S1 Pt2 Cd1 53.59(9) . . ? As6 Pt2 Cd1 125.05(5) . . ? As5 Pt2 Cd1 123.36(5) . . ? S2 Pt2 Cd1 53.61(9) . . ? S2 Pt3 S1 84.36(13) . . ? S2 Pt3 As8 177.41(11) . . ? S1 Pt3 As8 93.69(11) . . ? S2 Pt3 As7 96.48(11) . . ? S1 Pt3 As7 177.88(10) . . ? As8 Pt3 As7 85.52(8) . . ? S2 Pt3 Cd1 54.78(9) . . ? S1 Pt3 Cd1 54.67(8) . . ? As8 Pt3 Cd1 122.65(6) . . ? As7 Pt3 Cd1 127.36(6) . . ? S3 Pt4 As1 92.86(10) . . ? S3 Pt4 S4 84.67(12) . . ? As1 Pt4 S4 175.00(9) . . ? S3 Pt4 As2 172.24(10) . . ? As1 Pt4 As2 85.54(6) . . ? S4 Pt4 As2 97.47(9) . . ? S3 Pt4 Pt1 47.59(9) . . ? As1 Pt4 Pt1 132.38(5) . . ? S4 Pt4 Pt1 47.81(8) . . ? As2 Pt4 Pt1 129.64(4) . . ? S3 Pt4 Cd1 51.68(9) . . ? As1 Pt4 Cd1 123.83(5) . . ? S4 Pt4 Cd1 51.38(8) . . ? As2 Pt4 Cd1 134.91(5) . . ? Pt1 Pt4 Cd1 57.13(2) . . ? C15 As1 C9 104.3(7) . . ? C15 As1 C5 106.6(7) . . ? C9 As1 C5 107.9(7) . . ? C15 As1 Pt4 111.7(5) . . ? C9 As1 Pt4 117.4(5) . . ? C5 As1 Pt4 108.4(5) . . ? C21 As2 C6 102.5(7) . . ? C21 As2 C27 107.9(7) . . ? C6 As2 C27 104.4(7) . . ? C21 As2 Pt4 111.5(5) . . ? C6 As2 Pt4 107.7(5) . . ? C27 As2 Pt4 121.1(6) . . ? C39 As3 C33 103.4(6) . . ? C39 As3 C7 105.4(6) . . ? C33 As3 C7 108.9(6) . . ? C39 As3 Pt1 115.1(4) . . ? C33 As3 Pt1 116.5(4) . . ? C7 As3 Pt1 106.9(4) . . ? C51 As4 C45 103.8(7) . . ? C51 As4 C8 106.1(7) . . ? C45 As4 C8 103.6(6) . . ? C51 As4 Pt1 121.3(5) . . ? C45 As4 Pt1 113.0(4) . . ? C8 As4 Pt1 107.6(5) . . ? C63 As5 C57 103.7(7) . . ? C63 As5 C1 108.4(7) . . ? C57 As5 C1 102.5(7) . . ? C63 As5 Pt2 117.4(5) . . ? C57 As5 Pt2 115.7(5) . . ? C1 As5 Pt2 108.0(5) . . ? C69 As6 C75 101.4(7) . . ? C69 As6 C2 104.4(7) . . ? C75 As6 C2 104.8(7) . . ? C69 As6 Pt2 114.4(5) . . ? C75 As6 Pt2 123.2(5) . . ? C2 As6 Pt2 106.9(5) . . ? C81 As7 C87 104.9(10) . . ? C81 As7 C4 107.1(8) . . ? C87 As7 C4 101.4(11) . . ? C81 As7 Pt3 118.4(5) . . ? C87 As7 Pt3 117.3(8) . . ? C4 As7 Pt3 106.1(7) . . ? C93 As8 C99 107.2(8) . . ? C93 As8 C3 105.2(9) . . ? C99 As8 C3 105.1(9) . . ? C93 As8 Pt3 114.8(6) . . ? C99 As8 Pt3 117.8(6) . . ? C3 As8 Pt3 105.5(7) . . ? Pt2 S1 Pt3 88.10(13) . . ? Pt2 S1 Cd1 79.31(11) . . ? Pt3 S1 Cd1 77.11(11) . . ? Pt3 S2 Pt2 87.70(13) . . ? Pt3 S2 Cd1 77.07(12) . . ? Pt2 S2 Cd1 78.88(11) . . ? Pt4 S3 Pt1 84.86(12) . . ? Pt4 S3 Cd1 82.80(11) . . ? Pt1 S3 Cd1 77.08(10) . . ? Pt1 S4 Pt4 84.30(11) . . ? Pt1 S4 Cd1 77.11(10) . . ? Pt4 S4 Cd1 82.74(11) . . ? C2 C1 As5 112.4(12) . . ? C2 C1 H1A 109.1 . . ? As5 C1 H1A 109.1 . . ? C2 C1 H1B 109.1 . . ? As5 C1 H1B 109.1 . . ? H1A C1 H1B 107.9 . . ? C1 C2 As6 111.8(12) . . ? C1 C2 H2A 109.3 . . ? As6 C2 H2A 109.3 . . ? C1 C2 H2B 109.3 . . ? As6 C2 H2B 109.3 . . ? H2A C2 H2B 107.9 . . ? C4 C3 As8 108.4(18) . . ? C4 C3 H3A 110.0 . . ? As8 C3 H3A 110.0 . . ? C4 C3 H3B 110.0 . . ? As8 C3 H3B 110.0 . . ? H3A C3 H3B 108.4 . . ? C3 C4 As7 111.6(17) . . ? C3 C4 H4A 109.3 . . ? As7 C4 H4A 109.3 . . ? C3 C4 H4B 109.3 . . ? As7 C4 H4B 109.3 . . ? H4A C4 H4B 108.0 . . ? C6 C5 As1 108.5(11) . . ? C6 C5 H5A 110.0 . . ? As1 C5 H5A 110.0 . . ? C6 C5 H5B 110.0 . . ? As1 C5 H5B 110.0 . . ? H5A C5 H5B 108.4 . . ? C5 C6 As2 112.9(12) . . ? C5 C6 H6A 109.0 . . ? As2 C6 H6A 109.0 . . ? C5 C6 H6B 109.0 . . ? As2 C6 H6B 109.0 . . ? H6A C6 H6B 107.8 . . ? C8 C7 As3 109.1(10) . . ? C8 C7 H7A 109.9 . . ? As3 C7 H7A 109.9 . . ? C8 C7 H7B 109.9 . . ? As3 C7 H7B 109.9 . . ? H7A C7 H7B 108.3 . . ? C7 C8 As4 110.9(11) . . ? C7 C8 H8A 109.5 . . ? As4 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? As4 C8 H8B 109.5 . . ? H8A C8 H8B 108.0 . . ? C14 C9 C10 121(2) . . ? C14 C9 As1 121.2(14) . . ? C10 C9 As1 117.5(18) . . ? C9 C10 C11 115(3) . . ? C9 C10 H10 122.3 . . ? C11 C10 H10 122.3 . . ? C12 C11 C10 122(3) . . ? C12 C11 H11 118.9 . . ? C10 C11 H11 118.9 . . ? C13 C12 C11 118(3) . . ? C13 C12 H12 120.9 . . ? C11 C12 H12 120.9 . . ? C12 C13 C14 121(2) . . ? C12 C13 H13 119.5 . . ? C14 C13 H13 119.5 . . ? C9 C14 C13 121.8(19) . . ? C9 C14 H14 119.1 . . ? C13 C14 H14 119.1 . . ? C20 C15 C16 120.1(16) . . ? C20 C15 As1 117.9(13) . . ? C16 C15 As1 121.9(13) . . ? C17 C16 C15 116.3(18) . . ? C17 C16 H16 121.8 . . ? C15 C16 H16 121.8 . . ? C18 C17 C16 123(2) . . ? C18 C17 H17 118.5 . . ? C16 C17 H17 118.5 . . ? C17 C18 C19 121(2) . . ? C17 C18 H18 119.3 . . ? C19 C18 H18 119.3 . . ? C20 C19 C18 118(2) . . ? C20 C19 H19 120.9 . . ? C18 C19 H19 120.9 . . ? C19 C20 C15 120.9(18) . . ? C19 C20 H20 119.5 . . ? C15 C20 H20 119.5 . . ? C22 C21 C26 120.3(17) . . ? C22 C21 As2 118.5(13) . . ? C26 C21 As2 121.1(13) . . ? C21 C22 C23 120.2(18) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C24 C23 C22 119(2) . . ? C24 C23 H23 120.4 . . ? C22 C23 H23 120.4 . . ? C25 C24 C23 121(2) . . ? C25 C24 H24 119.6 . . ? C23 C24 H24 119.6 . . ? C24 C25 C26 124(2) . . ? C24 C25 H25 118.0 . . ? C26 C25 H25 118.0 . . ? C21 C26 C25 115.3(19) . . ? C21 C26 H26 122.3 . . ? C25 C26 H26 122.3 . . ? C32 C27 C28 119.6(18) . . ? C32 C27 As2 121.4(14) . . ? C28 C27 As2 118.7(15) . . ? C27 C28 C29 119(2) . . ? C27 C28 H28 120.7 . . ? C29 C28 H28 120.7 . . ? C30 C29 C28 118(3) . . ? C30 C29 H29 120.9 . . ? C28 C29 H29 120.9 . . ? C31 C30 C29 122(3) . . ? C31 C30 H30 119.1 . . ? C29 C30 H30 119.1 . . ? C30 C31 C32 120(2) . . ? C30 C31 H31 119.8 . . ? C32 C31 H31 119.8 . . ? C27 C32 C31 121.1(19) . . ? C27 C32 H32 119.5 . . ? C31 C32 H32 119.5 . . ? C34 C33 C38 122.1(16) . . ? C34 C33 As3 118.6(13) . . ? C38 C33 As3 119.2(12) . . ? C33 C34 C35 119.8(19) . . ? C33 C34 H34 120.1 . . ? C35 C34 H34 120.1 . . ? C36 C35 C34 120(2) . . ? C36 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? C35 C36 C37 121(2) . . ? C35 C36 H36 119.6 . . ? C37 C36 H36 119.6 . . ? C36 C37 C38 119.5(18) . . ? C36 C37 H37 120.3 . . ? C38 C37 H37 120.3 . . ? C33 C38 C37 117.3(16) . . ? C33 C38 H38 121.4 . . ? C37 C38 H38 121.4 . . ? C44 C39 C40 119.5(14) . . ? C44 C39 As3 118.2(12) . . ? C40 C39 As3 122.3(11) . . ? C41 C40 C39 119.8(16) . . ? C41 C40 H40 120.1 . . ? C39 C40 H40 120.1 . . ? C40 C41 C42 120(2) . . ? C40 C41 H41 119.9 . . ? C42 C41 H41 119.9 . . ? C41 C42 C43 121(2) . . ? C41 C42 H42 119.7 . . ? C43 C42 H42 119.7 . . ? C44 C43 C42 120(2) . . ? C44 C43 H43 120.2 . . ? C42 C43 H43 120.2 . . ? C43 C44 C39 120.5(17) . . ? C43 C44 H44 119.8 . . ? C39 C44 H44 119.8 . . ? C46 C45 C50 120.8(14) . . ? C46 C45 As4 119.3(11) . . ? C50 C45 As4 119.8(11) . . ? C45 C46 C47 118.1(14) . . ? C45 C46 H46 120.9 . . ? C47 C46 H46 120.9 . . ? C48 C47 C46 121.5(16) . . ? C48 C47 H47 119.2 . . ? C46 C47 H47 119.2 . . ? C49 C48 C47 118.8(17) . . ? C49 C48 H48 120.6 . . ? C47 C48 H48 120.6 . . ? C48 C49 C50 121.8(17) . . ? C48 C49 H49 119.1 . . ? C50 C49 H49 119.1 . . ? C49 C50 C45 118.8(16) . . ? C49 C50 H50 120.6 . . ? C45 C50 H50 120.6 . . ? C52 C51 C56 118.2(18) . . ? C52 C51 As4 120.7(14) . . ? C56 C51 As4 121.1(14) . . ? C51 C52 C53 121(2) . . ? C51 C52 H52 119.4 . . ? C53 C52 H52 119.4 . . ? C54 C53 C52 121(2) . . ? C54 C53 H53 119.5 . . ? C52 C53 H53 119.5 . . ? C53 C54 C55 120(2) . . ? C53 C54 H54 119.9 . . ? C55 C54 H54 119.9 . . ? C54 C55 C56 120(2) . . ? C54 C55 H55 119.8 . . ? C56 C55 H55 119.8 . . ? C51 C56 C55 119(2) . . ? C51 C56 H56 120.5 . . ? C55 C56 H56 120.5 . . ? C58 C57 C62 121.4(17) . . ? C58 C57 As5 118.3(13) . . ? C62 C57 As5 120.4(13) . . ? C57 C58 C59 116.9(18) . . ? C57 C58 H58 121.6 . . ? C59 C58 H58 121.6 . . ? C60 C59 C58 123(2) . . ? C60 C59 H59 118.4 . . ? C58 C59 H59 118.4 . . ? C59 C60 C61 119(2) . . ? C59 C60 H60 120.6 . . ? C61 C60 H60 120.6 . . ? C60 C61 C62 120.4(19) . . ? C60 C61 H61 119.8 . . ? C62 C61 H61 119.8 . . ? C61 C62 C57 119.2(17) . . ? C61 C62 H62 120.4 . . ? C57 C62 H62 120.4 . . ? C68 C63 C64 120.1(15) . . ? C68 C63 As5 122.0(12) . . ? C64 C63 As5 117.9(12) . . ? C63 C64 C65 119.0(17) . . ? C63 C64 H64 120.5 . . ? C65 C64 H64 120.5 . . ? C66 C65 C64 119.2(18) . . ? C66 C65 H65 120.4 . . ? C64 C65 H65 120.4 . . ? C67 C66 C65 122.6(18) . . ? C67 C66 H66 118.7 . . ? C65 C66 H66 118.7 . . ? C66 C67 C68 119.4(17) . . ? C66 C67 H67 120.3 . . ? C68 C67 H67 120.3 . . ? C63 C68 C67 119.7(16) . . ? C63 C68 H68 120.2 . . ? C67 C68 H68 120.2 . . ? C74 C69 C70 117.5(16) . . ? C74 C69 As6 121.3(14) . . ? C70 C69 As6 121.0(12) . . ? C71 C70 C69 120.7(16) . . ? C71 C70 H70 119.7 . . ? C69 C70 H70 119.7 . . ? C72 C71 C70 121.2(19) . . ? C72 C71 H71 119.4 . . ? C70 C71 H71 119.4 . . ? C71 C72 C73 120(2) . . ? C71 C72 H72 119.9 . . ? C73 C72 H72 119.9 . . ? C74 C73 C72 119(2) . . ? C74 C73 H73 120.7 . . ? C72 C73 H73 120.7 . . ? C69 C74 C73 122(2) . . ? C69 C74 H74 119.2 . . ? C73 C74 H74 119.2 . . ? C76 C75 C80 122.1(17) . . ? C76 C75 As6 117.3(13) . . ? C80 C75 As6 120.6(13) . . ? C75 C76 C77 119(2) . . ? C75 C76 H76 120.3 . . ? C77 C76 H76 120.3 . . ? C78 C77 C76 119(2) . . ? C78 C77 H77 120.6 . . ? C76 C77 H77 120.6 . . ? C79 C78 C77 121(2) . . ? C79 C78 H78 119.4 . . ? C77 C78 H78 119.4 . . ? C78 C79 C80 120.9(18) . . ? C78 C79 H79 119.6 . . ? C80 C79 H79 119.6 . . ? C75 C80 C79 117.5(17) . . ? C75 C80 H80 121.2 . . ? C79 C80 H80 121.2 . . ? C82 C81 C86 116.4(17) . . ? C82 C81 As7 121.1(14) . . ? C86 C81 As7 122.3(13) . . ? C83 C82 C81 123(2) . . ? C83 C82 H82 118.7 . . ? C81 C82 H82 118.7 . . ? C84 C83 C82 119(2) . . ? C84 C83 H83 120.3 . . ? C82 C83 H83 120.3 . . ? C85 C84 C83 120(2) . . ? C85 C84 H84 120.0 . . ? C83 C84 H84 120.0 . . ? C84 C85 C86 121(2) . . ? C84 C85 H85 119.6 . . ? C86 C85 H85 119.6 . . ? C81 C86 C85 120.7(18) . . ? C81 C86 H86 119.7 . . ? C85 C86 H86 119.7 . . ? C92 C87 C88 123(3) . . ? C92 C87 As7 121(2) . . ? C88 C87 As7 113(2) . . ? C89 C88 C87 111(3) . . ? C89 C88 H88 124.5 . . ? C87 C88 H88 124.5 . . ? C88 C89 C90 120(3) . . ? C88 C89 H89 119.9 . . ? C90 C89 H89 119.9 . . ? C91 C90 C89 119(4) . . ? C91 C90 H90 120.4 . . ? C89 C90 H90 120.4 . . ? C90 C91 C92 122(4) . . ? C90 C91 H91 119.2 . . ? C92 C91 H91 119.2 . . ? C87 C92 C91 120(3) . . ? C87 C92 H92 120.1 . . ? C91 C92 H92 120.1 . . ? C98 C93 C94 121.7(19) . . ? C98 C93 As8 117.7(14) . . ? C94 C93 As8 120.6(16) . . ? C93 C94 C95 116(2) . . ? C93 C94 H94 121.8 . . ? C95 C94 H94 121.8 . . ? C96 C95 C94 123(2) . . ? C96 C95 H95 118.7 . . ? C94 C95 H95 118.7 . . ? C95 C96 C97 118(2) . . ? C95 C96 H96 121.0 . . ? C97 C96 H96 121.0 . . ? C98 C97 C96 123(2) . . ? C98 C97 H97 118.7 . . ? C96 C97 H97 118.7 . . ? C97 C98 C93 118.3(18) . . ? C97 C98 H98 120.8 . . ? C93 C98 H98 120.8 . . ? C104 C99 C100 115(2) . . ? C104 C99 As8 118.2(15) . . ? C100 C99 As8 126.3(18) . . ? C99 C100 C101 122(3) . . ? C99 C100 H100 118.8 . . ? C101 C100 H100 118.8 . . ? C102 C101 C100 118(3) . . ? C102 C101 H101 121.1 . . ? C100 C101 H101 121.1 . . ? C101 C102 C103 120(2) . . ? C101 C102 H102 120.1 . . ? C103 C102 H102 120.1 . . ? C104 C103 C102 122(2) . . ? C104 C103 H103 118.9 . . ? C102 C103 H103 118.9 . . ? C103 C104 C99 121(2) . . ? C103 C104 H104 119.3 . . ? C99 C104 H104 119.3 . . ? O302 Cl1 O301 110.7(11) . . ? O302 Cl1 O304 109.3(10) . . ? O301 Cl1 O304 108.7(9) . . ? O302 Cl1 O303 110.2(10) . . ? O301 Cl1 O303 110.4(13) . . ? O304 Cl1 O303 107.3(12) . . ? O311 Cl3 O312 110.7(19) . . ? O311 Cl3 O309 106.9(19) . . ? O312 Cl3 O309 103(2) . . ? O311 Cl3 O308 115.1(13) . . ? O312 Cl3 O308 109.4(15) . . ? O309 Cl3 O308 110.7(15) . . ? C201 O200 H200 104(2) . . ? O200 C201 C202 114(2) . . ? O200 C201 H21A 108.7 . . ? C202 C201 H21A 108.7 . . ? O200 C201 H21B 108.7 . . ? C202 C201 H21B 108.7 . . ? H21A C201 H21B 107.6 . . ? C201 C202 H22C 109.5 . . ? C201 C202 H22A 109.5 . . ? H22C C202 H22A 109.5 . . ? C201 C202 H22B 109.5 . . ? H22C C202 H22B 109.5 . . ? H22A C202 H22B 109.5 . . ? C204 O203 H203 104(5) . . ? O203 C204 C205 112(3) . . ? O203 C204 H24B 109.2 . . ? C205 C204 H24B 109.2 . . ? O203 C204 H24A 109.2 . . ? C205 C204 H24A 109.2 . . ? H24B C204 H24A 107.9 . . ? C204 C205 H25C 109.5 . . ? C204 C205 H25A 109.5 . . ? H25C C205 H25A 109.5 . . ? C204 C205 H25B 109.5 . . ? H25C C205 H25B 109.5 . . ? H25A C205 H25B 109.5 . . ? C207 O206 H206 105(6) . . ? O206 C207 C208 111(3) . . ? O206 C207 H27B 109.4 . . ? C208 C207 H27B 109.4 . . ? O206 C207 H27A 109.4 . . ? C208 C207 H27A 109.4 . . ? H27B C207 H27A 108.0 . . ? C207 C208 H28C 109.5 . . ? C207 C208 H28A 109.5 . . ? H28C C208 H28A 109.5 . . ? C207 C208 H28B 109.5 . . ? H28C C208 H28B 109.5 . . ? H28A C208 H28B 109.5 . . ? C207 C208 H209 73(2) . . ? H28C C208 H209 174.3 . . ? H28A C208 H209 74.0 . . ? H28B C208 H209 64.9 . . ? C210 O209 H209 100(2) . . ? O209 C210 C211 110(2) . . ? O209 C210 H31A 109.6 . . ? C211 C210 H31A 109.6 . . ? O209 C210 H31B 109.6 . . ? C211 C210 H31B 109.6 . . ? H31A C210 H31B 108.1 . . ? O308 Cl2 O306 110.6(13) . . ? O308 Cl2 O310 108.6(12) . . ? O306 Cl2 O310 109.7(16) . . ? O308 Cl2 O307 103.0(13) . . ? O306 Cl2 O307 113.8(16) . . ? O310 Cl2 O307 110.8(15) . . ? Cl2 O308 Cl3 25.2(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S4 Cd1 Pt1 S3 -111.29(15) . . . . ? S1 Cd1 Pt1 S3 26.6(2) . . . . ? S2 Cd1 Pt1 S3 145.15(15) . . . . ? Pt3 Cd1 Pt1 S3 89.10(12) . . . . ? Pt2 Cd1 Pt1 S3 -170.28(16) . . . . ? Pt4 Cd1 Pt1 S3 -55.41(11) . . . . ? S4 Cd1 Pt1 As3 68.26(11) . . . . ? S1 Cd1 Pt1 As3 -153.9(2) . . . . ? S3 Cd1 Pt1 As3 179.54(12) . . . . ? S2 Cd1 Pt1 As3 -35.30(12) . . . . ? Pt3 Cd1 Pt1 As3 -91.36(7) . . . . ? Pt2 Cd1 Pt1 As3 9.26(12) . . . . ? Pt4 Cd1 Pt1 As3 124.13(5) . . . . ? S1 Cd1 Pt1 S4 137.9(3) . . . . ? S3 Cd1 Pt1 S4 111.29(15) . . . . ? S2 Cd1 Pt1 S4 -103.56(14) . . . . ? Pt3 Cd1 Pt1 S4 -159.61(11) . . . . ? Pt2 Cd1 Pt1 S4 -59.00(14) . . . . ? Pt4 Cd1 Pt1 S4 55.88(10) . . . . ? S4 Cd1 Pt1 As4 -176.93(12) . . . . ? S1 Cd1 Pt1 As4 -39.1(2) . . . . ? S3 Cd1 Pt1 As4 -65.65(13) . . . . ? S2 Cd1 Pt1 As4 79.51(12) . . . . ? Pt3 Cd1 Pt1 As4 23.45(8) . . . . ? Pt2 Cd1 Pt1 As4 124.07(10) . . . . ? Pt4 Cd1 Pt1 As4 -121.06(6) . . . . ? S4 Cd1 Pt1 Pt4 -55.88(10) . . . . ? S1 Cd1 Pt1 Pt4 82.0(2) . . . . ? S3 Cd1 Pt1 Pt4 55.41(11) . . . . ? S2 Cd1 Pt1 Pt4 -159.44(11) . . . . ? Pt3 Cd1 Pt1 Pt4 144.51(5) . . . . ? Pt2 Cd1 Pt1 Pt4 -114.87(10) . . . . ? S4 Cd1 Pt2 S1 143.30(15) . . . . ? S3 Cd1 Pt2 S1 26.7(2) . . . . ? S2 Cd1 Pt2 S1 -113.04(16) . . . . ? Pt1 Cd1 Pt2 S1 -170.90(15) . . . . ? Pt3 Cd1 Pt2 S1 -56.57(11) . . . . ? Pt4 Cd1 Pt2 S1 89.91(12) . . . . ? S4 Cd1 Pt2 As6 -32.61(11) . . . . ? S1 Cd1 Pt2 As6 -175.91(12) . . . . ? S3 Cd1 Pt2 As6 -149.2(2) . . . . ? S2 Cd1 Pt2 As6 71.05(13) . . . . ? Pt1 Cd1 Pt2 As6 13.19(13) . . . . ? Pt3 Cd1 Pt2 As6 127.52(6) . . . . ? Pt4 Cd1 Pt2 As6 -86.00(7) . . . . ? S4 Cd1 Pt2 As5 79.17(11) . . . . ? S1 Cd1 Pt2 As5 -64.12(12) . . . . ? S3 Cd1 Pt2 As5 -37.4(2) . . . . ? S2 Cd1 Pt2 As5 -177.16(13) . . . . ? Pt1 Cd1 Pt2 As5 124.98(10) . . . . ? Pt3 Cd1 Pt2 As5 -120.69(6) . . . . ? Pt4 Cd1 Pt2 As5 25.79(8) . . . . ? S4 Cd1 Pt2 S2 -103.67(15) . . . . ? S1 Cd1 Pt2 S2 113.04(16) . . . . ? S3 Cd1 Pt2 S2 139.7(3) . . . . ? Pt1 Cd1 Pt2 S2 -57.86(15) . . . . ? Pt3 Cd1 Pt2 S2 56.47(12) . . . . ? Pt4 Cd1 Pt2 S2 -157.05(13) . . . . ? S4 Cd1 Pt3 S2 38.9(3) . . . . ? S1 Cd1 Pt3 S2 -110.67(15) . . . . ? S3 Cd1 Pt3 S2 150.71(14) . . . . ? Pt1 Cd1 Pt3 S2 97.68(11) . . . . ? Pt2 Cd1 Pt3 S2 -55.61(10) . . . . ? Pt4 Cd1 Pt3 S2 -174.76(14) . . . . ? S4 Cd1 Pt3 S1 149.6(3) . . . . ? S3 Cd1 Pt3 S1 -98.62(15) . . . . ? S2 Cd1 Pt3 S1 110.67(15) . . . . ? Pt1 Cd1 Pt3 S1 -151.65(12) . . . . ? Pt2 Cd1 Pt3 S1 55.05(11) . . . . ? Pt4 Cd1 Pt3 S1 -64.09(13) . . . . ? S4 Cd1 Pt3 As8 -141.5(3) . . . . ? S1 Cd1 Pt3 As8 68.87(13) . . . . ? S3 Cd1 Pt3 As8 -29.75(11) . . . . ? S2 Cd1 Pt3 As8 179.54(12) . . . . ? Pt1 Cd1 Pt3 As8 -82.78(8) . . . . ? Pt2 Cd1 Pt3 As8 123.92(6) . . . . ? Pt4 Cd1 Pt3 As8 4.78(11) . . . . ? S4 Cd1 Pt3 As7 -29.7(3) . . . . ? S1 Cd1 Pt3 As7 -179.25(14) . . . . ? S3 Cd1 Pt3 As7 82.12(12) . . . . ? S2 Cd1 Pt3 As7 -68.59(13) . . . . ? Pt1 Cd1 Pt3 As7 29.09(10) . . . . ? Pt2 Cd1 Pt3 As7 -124.20(8) . . . . ? Pt4 Cd1 Pt3 As7 116.66(10) . . . . ? As3 Pt1 Pt4 S3 -176.34(13) . . . . ? S4 Pt1 Pt4 S3 -131.15(16) . . . . ? As4 Pt1 Pt4 S3 54.12(12) . . . . ? Cd1 Pt1 Pt4 S3 -65.82(12) . . . . ? S3 Pt1 Pt4 As1 -42.10(13) . . . . ? As3 Pt1 Pt4 As1 141.56(7) . . . . ? S4 Pt1 Pt4 As1 -173.25(12) . . . . ? As4 Pt1 Pt4 As1 12.02(8) . . . . ? Cd1 Pt1 Pt4 As1 -107.92(6) . . . . ? S3 Pt1 Pt4 S4 131.15(16) . . . . ? As3 Pt1 Pt4 S4 -45.19(12) . . . . ? As4 Pt1 Pt4 S4 -174.73(12) . . . . ? Cd1 Pt1 Pt4 S4 65.33(11) . . . . ? S3 Pt1 Pt4 As2 -170.38(13) . . . . ? As3 Pt1 Pt4 As2 13.27(8) . . . . ? S4 Pt1 Pt4 As2 58.47(12) . . . . ? As4 Pt1 Pt4 As2 -116.26(7) . . . . ? Cd1 Pt1 Pt4 As2 123.80(6) . . . . ? S3 Pt1 Pt4 Cd1 65.82(12) . . . . ? As3 Pt1 Pt4 Cd1 -110.53(6) . . . . ? S4 Pt1 Pt4 Cd1 -65.33(11) . . . . ? As4 Pt1 Pt4 Cd1 119.94(6) . . . . ? S4 Cd1 Pt4 S3 118.67(15) . . . . ? S1 Cd1 Pt4 S3 -95.13(15) . . . . ? S2 Cd1 Pt4 S3 144.8(3) . . . . ? Pt1 Cd1 Pt4 S3 59.15(11) . . . . ? Pt3 Cd1 Pt4 S3 -47.72(13) . . . . ? Pt2 Cd1 Pt4 S3 -148.65(12) . . . . ? S4 Cd1 Pt4 As1 -178.26(12) . . . . ? S1 Cd1 Pt4 As1 -32.07(11) . . . . ? S3 Cd1 Pt4 As1 63.06(12) . . . . ? S2 Cd1 Pt4 As1 -152.1(3) . . . . ? Pt1 Cd1 Pt4 As1 122.22(6) . . . . ? Pt3 Cd1 Pt4 As1 15.34(11) . . . . ? Pt2 Cd1 Pt4 As1 -85.58(7) . . . . ? S1 Cd1 Pt4 S4 146.19(14) . . . . ? S3 Cd1 Pt4 S4 -118.67(15) . . . . ? S2 Cd1 Pt4 S4 26.1(3) . . . . ? Pt1 Cd1 Pt4 S4 -59.52(10) . . . . ? Pt3 Cd1 Pt4 S4 -166.40(14) . . . . ? Pt2 Cd1 Pt4 S4 92.68(11) . . . . ? S4 Cd1 Pt4 As2 -55.84(12) . . . . ? S1 Cd1 Pt4 As2 90.35(11) . . . . ? S3 Cd1 Pt4 As2 -174.52(13) . . . . ? S2 Cd1 Pt4 As2 -29.7(3) . . . . ? Pt1 Cd1 Pt4 As2 -115.37(7) . . . . ? Pt3 Cd1 Pt4 As2 137.76(9) . . . . ? Pt2 Cd1 Pt4 As2 36.84(9) . . . . ? S4 Cd1 Pt4 Pt1 59.52(10) . . . . ? S1 Cd1 Pt4 Pt1 -154.29(10) . . . . ? S3 Cd1 Pt4 Pt1 -59.15(11) . . . . ? S2 Cd1 Pt4 Pt1 85.7(3) . . . . ? Pt3 Cd1 Pt4 Pt1 -106.87(8) . . . . ? Pt2 Cd1 Pt4 Pt1 152.20(5) . . . . ? S3 Pt4 As1 C15 83.2(6) . . . . ? S4 Pt4 As1 C15 22.9(12) . . . . ? As2 Pt4 As1 C15 -104.4(5) . . . . ? Pt1 Pt4 As1 C15 112.9(5) . . . . ? Cd1 Pt4 As1 C15 38.7(5) . . . . ? S3 Pt4 As1 C9 -37.2(6) . . . . ? S4 Pt4 As1 C9 -97.5(12) . . . . ? As2 Pt4 As1 C9 135.2(6) . . . . ? Pt1 Pt4 As1 C9 -7.5(6) . . . . ? Cd1 Pt4 As1 C9 -81.7(6) . . . . ? S3 Pt4 As1 C5 -159.7(5) . . . . ? S4 Pt4 As1 C5 140.0(12) . . . . ? As2 Pt4 As1 C5 12.7(5) . . . . ? Pt1 Pt4 As1 C5 -130.0(5) . . . . ? Cd1 Pt4 As1 C5 155.8(5) . . . . ? S3 Pt4 As2 C21 -25.2(9) . . . . ? As1 Pt4 As2 C21 -103.6(5) . . . . ? S4 Pt4 As2 C21 80.4(5) . . . . ? Pt1 Pt4 As2 C21 40.8(5) . . . . ? Cd1 Pt4 As2 C21 121.1(5) . . . . ? S3 Pt4 As2 C6 86.4(9) . . . . ? As1 Pt4 As2 C6 8.0(5) . . . . ? S4 Pt4 As2 C6 -168.0(5) . . . . ? Pt1 Pt4 As2 C6 152.4(5) . . . . ? Cd1 Pt4 As2 C6 -127.3(5) . . . . ? S3 Pt4 As2 C27 -153.8(9) . . . . ? As1 Pt4 As2 C27 127.8(6) . . . . ? S4 Pt4 As2 C27 -48.2(6) . . . . ? Pt1 Pt4 As2 C27 -87.7(6) . . . . ? Cd1 Pt4 As2 C27 -7.5(6) . . . . ? S3 Pt1 As3 C39 42(2) . . . . ? S4 Pt1 As3 C39 83.2(5) . . . . ? As4 Pt1 As3 C39 -101.3(5) . . . . ? Cd1 Pt1 As3 C39 33.9(5) . . . . ? Pt4 Pt1 As3 C39 115.0(5) . . . . ? S3 Pt1 As3 C33 -80(2) . . . . ? S4 Pt1 As3 C33 -38.1(5) . . . . ? As4 Pt1 As3 C33 137.4(5) . . . . ? Cd1 Pt1 As3 C33 -87.4(5) . . . . ? Pt4 Pt1 As3 C33 -6.3(5) . . . . ? S3 Pt1 As3 C7 158(2) . . . . ? S4 Pt1 As3 C7 -160.1(5) . . . . ? As4 Pt1 As3 C7 15.4(5) . . . . ? Cd1 Pt1 As3 C7 150.6(5) . . . . ? Pt4 Pt1 As3 C7 -128.3(5) . . . . ? S3 Pt1 As4 C51 -50.0(6) . . . . ? As3 Pt1 As4 C51 128.3(6) . . . . ? S4 Pt1 As4 C51 -147.6(13) . . . . ? Cd1 Pt1 As4 C51 -1.5(6) . . . . ? Pt4 Pt1 As4 C51 -86.9(6) . . . . ? S3 Pt1 As4 C45 74.1(5) . . . . ? As3 Pt1 As4 C45 -107.6(5) . . . . ? S4 Pt1 As4 C45 -23.5(13) . . . . ? Cd1 Pt1 As4 C45 122.6(5) . . . . ? Pt4 Pt1 As4 C45 37.2(5) . . . . ? S3 Pt1 As4 C8 -172.2(5) . . . . ? As3 Pt1 As4 C8 6.1(5) . . . . ? S4 Pt1 As4 C8 90.2(13) . . . . ? Cd1 Pt1 As4 C8 -123.7(5) . . . . ? Pt4 Pt1 As4 C8 150.9(5) . . . . ? S1 Pt2 As5 C63 70.5(5) . . . . ? As6 Pt2 As5 C63 -112.7(5) . . . . ? S2 Pt2 As5 C63 80.2(15) . . . . ? Cd1 Pt2 As5 C63 116.9(5) . . . . ? S1 Pt2 As5 C57 -52.6(6) . . . . ? As6 Pt2 As5 C57 124.2(5) . . . . ? S2 Pt2 As5 C57 -42.9(16) . . . . ? Cd1 Pt2 As5 C57 -6.2(6) . . . . ? S1 Pt2 As5 C1 -166.6(5) . . . . ? As6 Pt2 As5 C1 10.2(5) . . . . ? S2 Pt2 As5 C1 -156.9(15) . . . . ? Cd1 Pt2 As5 C1 -120.2(5) . . . . ? S1 Pt2 As6 C69 -44.3(17) . . . . ? As5 Pt2 As6 C69 -106.7(6) . . . . ? S2 Pt2 As6 C69 72.5(6) . . . . ? Cd1 Pt2 As6 C69 22.3(6) . . . . ? S1 Pt2 As6 C75 -168.1(17) . . . . ? As5 Pt2 As6 C75 129.5(6) . . . . ? S2 Pt2 As6 C75 -51.3(6) . . . . ? Cd1 Pt2 As6 C75 -101.5(6) . . . . ? S1 Pt2 As6 C2 70.7(17) . . . . ? As5 Pt2 As6 C2 8.4(5) . . . . ? S2 Pt2 As6 C2 -172.5(5) . . . . ? Cd1 Pt2 As6 C2 137.4(5) . . . . ? S2 Pt3 As7 C81 -66.3(6) . . . . ? S1 Pt3 As7 C81 -180(100) . . . . ? As8 Pt3 As7 C81 112.0(6) . . . . ? Cd1 Pt3 As7 C81 -16.4(6) . . . . ? S2 Pt3 As7 C87 61.1(9) . . . . ? S1 Pt3 As7 C87 -52(3) . . . . ? As8 Pt3 As7 C87 -120.6(9) . . . . ? Cd1 Pt3 As7 C87 111.0(9) . . . . ? S2 Pt3 As7 C4 173.4(7) . . . . ? S1 Pt3 As7 C4 60(3) . . . . ? As8 Pt3 As7 C4 -8.2(7) . . . . ? Cd1 Pt3 As7 C4 -136.6(7) . . . . ? S2 Pt3 As8 C93 -117(2) . . . . ? S1 Pt3 As8 C93 -76.1(6) . . . . ? As7 Pt3 As8 C93 101.9(6) . . . . ? Cd1 Pt3 As8 C93 -125.8(6) . . . . ? S2 Pt3 As8 C99 10(2) . . . . ? S1 Pt3 As8 C99 51.6(6) . . . . ? As7 Pt3 As8 C99 -130.4(6) . . . . ? Cd1 Pt3 As8 C99 1.9(6) . . . . ? S2 Pt3 As8 C3 127(2) . . . . ? S1 Pt3 As8 C3 168.5(8) . . . . ? As7 Pt3 As8 C3 -13.5(8) . . . . ? Cd1 Pt3 As8 C3 118.8(8) . . . . ? As6 Pt2 S1 Pt3 146.3(15) . . . . ? As5 Pt2 S1 Pt3 -151.52(9) . . . . ? S2 Pt2 S1 Pt3 29.13(11) . . . . ? Cd1 Pt2 S1 Pt3 77.24(10) . . . . ? As6 Pt2 S1 Cd1 69.0(16) . . . . ? As5 Pt2 S1 Cd1 131.24(8) . . . . ? S2 Pt2 S1 Cd1 -48.11(11) . . . . ? S2 Pt3 S1 Pt2 -29.28(11) . . . . ? As8 Pt3 S1 Pt2 152.44(9) . . . . ? As7 Pt3 S1 Pt2 84(3) . . . . ? Cd1 Pt3 S1 Pt2 -79.47(10) . . . . ? S2 Pt3 S1 Cd1 50.19(11) . . . . ? As8 Pt3 S1 Cd1 -128.09(8) . . . . ? As7 Pt3 S1 Cd1 164(3) . . . . ? S4 Cd1 S1 Pt2 -73.4(2) . . . . ? S3 Cd1 S1 Pt2 -168.52(11) . . . . ? S2 Cd1 S1 Pt2 44.47(11) . . . . ? Pt1 Cd1 S1 Pt2 170.68(16) . . . . ? Pt3 Cd1 S1 Pt2 90.49(11) . . . . ? Pt4 Cd1 S1 Pt2 -119.26(8) . . . . ? S4 Cd1 S1 Pt3 -163.94(17) . . . . ? S3 Cd1 S1 Pt3 100.99(12) . . . . ? S2 Cd1 S1 Pt3 -46.01(11) . . . . ? Pt1 Cd1 S1 Pt3 80.2(2) . . . . ? Pt2 Cd1 S1 Pt3 -90.49(11) . . . . ? Pt4 Cd1 S1 Pt3 150.25(6) . . . . ? S1 Pt3 S2 Pt2 29.03(11) . . . . ? As8 Pt3 S2 Pt2 70(2) . . . . ? As7 Pt3 S2 Pt2 -149.02(9) . . . . ? Cd1 Pt3 S2 Pt2 79.11(10) . . . . ? S1 Pt3 S2 Cd1 -50.09(10) . . . . ? As8 Pt3 S2 Cd1 -9(2) . . . . ? As7 Pt3 S2 Cd1 131.87(8) . . . . ? S1 Pt2 S2 Pt3 -29.17(11) . . . . ? As6 Pt2 S2 Pt3 154.05(8) . . . . ? As5 Pt2 S2 Pt3 -38.9(15) . . . . ? Cd1 Pt2 S2 Pt3 -77.27(10) . . . . ? S1 Pt2 S2 Cd1 48.10(11) . . . . ? As6 Pt2 S2 Cd1 -128.69(8) . . . . ? As5 Pt2 S2 Cd1 38.4(15) . . . . ? S4 Cd1 S2 Pt3 -167.56(10) . . . . ? S1 Cd1 S2 Pt3 46.08(10) . . . . ? S3 Cd1 S2 Pt3 -59.3(2) . . . . ? Pt1 Cd1 S2 Pt3 -112.70(8) . . . . ? Pt2 Cd1 S2 Pt3 90.18(11) . . . . ? Pt4 Cd1 S2 Pt3 171.6(2) . . . . ? S4 Cd1 S2 Pt2 102.25(12) . . . . ? S1 Cd1 S2 Pt2 -44.10(11) . . . . ? S3 Cd1 S2 Pt2 -149.50(18) . . . . ? Pt1 Cd1 S2 Pt2 157.12(6) . . . . ? Pt3 Cd1 S2 Pt2 -90.18(11) . . . . ? Pt4 Cd1 S2 Pt2 81.4(3) . . . . ? As1 Pt4 S3 Pt1 150.28(8) . . . . ? S4 Pt4 S3 Pt1 -34.08(11) . . . . ? As2 Pt4 S3 Pt1 72.3(7) . . . . ? Cd1 Pt4 S3 Pt1 -77.59(9) . . . . ? As1 Pt4 S3 Cd1 -132.14(8) . . . . ? S4 Pt4 S3 Cd1 43.51(10) . . . . ? As2 Pt4 S3 Cd1 149.9(7) . . . . ? Pt1 Pt4 S3 Cd1 77.59(9) . . . . ? As3 Pt1 S3 Pt4 76(2) . . . . ? S4 Pt1 S3 Pt4 34.13(11) . . . . ? As4 Pt1 S3 Pt4 -141.41(8) . . . . ? Cd1 Pt1 S3 Pt4 83.78(10) . . . . ? As3 Pt1 S3 Cd1 -8(2) . . . . ? S4 Pt1 S3 Cd1 -49.65(10) . . . . ? As4 Pt1 S3 Cd1 134.81(7) . . . . ? Pt4 Pt1 S3 Cd1 -83.78(10) . . . . ? S4 Cd1 S3 Pt4 -40.48(10) . . . . ? S1 Cd1 S3 Pt4 104.64(12) . . . . ? S2 Cd1 S3 Pt4 -160.06(19) . . . . ? Pt1 Cd1 S3 Pt4 -86.35(10) . . . . ? Pt3 Cd1 S3 Pt4 156.46(6) . . . . ? Pt2 Cd1 S3 Pt4 84.1(2) . . . . ? S4 Cd1 S3 Pt1 45.87(10) . . . . ? S1 Cd1 S3 Pt1 -169.02(10) . . . . ? S2 Cd1 S3 Pt1 -73.7(2) . . . . ? Pt3 Cd1 S3 Pt1 -117.19(7) . . . . ? Pt2 Cd1 S3 Pt1 170.45(15) . . . . ? Pt4 Cd1 S3 Pt1 86.35(10) . . . . ? S3 Pt1 S4 Pt4 -33.92(11) . . . . ? As3 Pt1 S4 Pt4 147.96(8) . . . . ? As4 Pt1 S4 Pt4 64.1(12) . . . . ? Cd1 Pt1 S4 Pt4 -83.83(9) . . . . ? S3 Pt1 S4 Cd1 49.92(10) . . . . ? As3 Pt1 S4 Cd1 -128.21(7) . . . . ? As4 Pt1 S4 Cd1 148.0(12) . . . . ? Pt4 Pt1 S4 Cd1 83.83(9) . . . . ? S3 Pt4 S4 Pt1 33.95(11) . . . . ? As1 Pt4 S4 Pt1 94.5(11) . . . . ? As2 Pt4 S4 Pt1 -138.55(8) . . . . ? Cd1 Pt4 S4 Pt1 77.68(9) . . . . ? S3 Pt4 S4 Cd1 -43.74(11) . . . . ? As1 Pt4 S4 Cd1 16.8(11) . . . . ? As2 Pt4 S4 Cd1 143.77(7) . . . . ? Pt1 Pt4 S4 Cd1 -77.68(9) . . . . ? S1 Cd1 S4 Pt1 -151.28(18) . . . . ? S3 Cd1 S4 Pt1 -45.60(10) . . . . ? S2 Cd1 S4 Pt1 103.17(12) . . . . ? Pt3 Cd1 S4 Pt1 71.4(3) . . . . ? Pt2 Cd1 S4 Pt1 156.92(6) . . . . ? Pt4 Cd1 S4 Pt1 -85.78(10) . . . . ? S1 Cd1 S4 Pt4 -65.5(2) . . . . ? S3 Cd1 S4 Pt4 40.18(11) . . . . ? S2 Cd1 S4 Pt4 -171.06(10) . . . . ? Pt1 Cd1 S4 Pt4 85.78(10) . . . . ? Pt3 Cd1 S4 Pt4 157.2(2) . . . . ? Pt2 Cd1 S4 Pt4 -117.30(8) . . . . ? C63 As5 C1 C2 93.8(13) . . . . ? C57 As5 C1 C2 -157.0(12) . . . . ? Pt2 As5 C1 C2 -34.4(13) . . . . ? As5 C1 C2 As6 42.7(15) . . . . ? C69 As6 C2 C1 89.0(13) . . . . ? C75 As6 C2 C1 -164.7(12) . . . . ? Pt2 As6 C2 C1 -32.5(13) . . . . ? C93 As8 C3 C4 -78.8(19) . . . . ? C99 As8 C3 C4 168.2(17) . . . . ? Pt3 As8 C3 C4 43.0(19) . . . . ? As8 C3 C4 As7 -53(2) . . . . ? C81 As7 C4 C3 -87.1(18) . . . . ? C87 As7 C4 C3 163.2(19) . . . . ? Pt3 As7 C4 C3 40.2(19) . . . . ? C15 As1 C5 C6 83.4(12) . . . . ? C9 As1 C5 C6 -165.0(11) . . . . ? Pt4 As1 C5 C6 -37.0(12) . . . . ? As1 C5 C6 As2 45.5(14) . . . . ? C21 As2 C6 C5 82.8(13) . . . . ? C27 As2 C6 C5 -164.8(12) . . . . ? Pt4 As2 C6 C5 -34.8(13) . . . . ? C39 As3 C7 C8 81.7(11) . . . . ? C33 As3 C7 C8 -167.9(10) . . . . ? Pt1 As3 C7 C8 -41.3(11) . . . . ? As3 C7 C8 As4 47.7(12) . . . . ? C51 As4 C8 C7 -165.6(11) . . . . ? C45 As4 C8 C7 85.5(12) . . . . ? Pt1 As4 C8 C7 -34.3(12) . . . . ? C15 As1 C9 C14 -148.6(15) . . . . ? C5 As1 C9 C14 98.3(16) . . . . ? Pt4 As1 C9 C14 -24.5(17) . . . . ? C15 As1 C9 C10 23(2) . . . . ? C5 As1 C9 C10 -89.7(19) . . . . ? Pt4 As1 C9 C10 147.6(17) . . . . ? C14 C9 C10 C11 -4(4) . . . . ? As1 C9 C10 C11 -176(2) . . . . ? C9 C10 C11 C12 -3(4) . . . . ? C10 C11 C12 C13 5(4) . . . . ? C11 C12 C13 C14 0(4) . . . . ? C10 C9 C14 C13 9(3) . . . . ? As1 C9 C14 C13 -179.3(15) . . . . ? C12 C13 C14 C9 -7(3) . . . . ? C9 As1 C15 C20 91.0(14) . . . . ? C5 As1 C15 C20 -154.9(13) . . . . ? Pt4 As1 C15 C20 -36.7(15) . . . . ? C9 As1 C15 C16 -86.5(15) . . . . ? C5 As1 C15 C16 27.5(16) . . . . ? Pt4 As1 C15 C16 145.8(13) . . . . ? C20 C15 C16 C17 0(3) . . . . ? As1 C15 C16 C17 177.5(14) . . . . ? C15 C16 C17 C18 1(3) . . . . ? C16 C17 C18 C19 -1(3) . . . . ? C17 C18 C19 C20 0(3) . . . . ? C18 C19 C20 C15 1(3) . . . . ? C16 C15 C20 C19 -1(3) . . . . ? As1 C15 C20 C19 -178.7(15) . . . . ? C6 As2 C21 C22 -95.7(14) . . . . ? C27 As2 C21 C22 154.5(14) . . . . ? Pt4 As2 C21 C22 19.2(15) . . . . ? C6 As2 C21 C26 81.6(16) . . . . ? C27 As2 C21 C26 -28.2(17) . . . . ? Pt4 As2 C21 C26 -163.5(14) . . . . ? C26 C21 C22 C23 -2(3) . . . . ? As2 C21 C22 C23 175.7(14) . . . . ? C21 C22 C23 C24 4(3) . . . . ? C22 C23 C24 C25 -4(3) . . . . ? C23 C24 C25 C26 2(4) . . . . ? C22 C21 C26 C25 0(3) . . . . ? As2 C21 C26 C25 -177.7(14) . . . . ? C24 C25 C26 C21 0(3) . . . . ? C21 As2 C27 C32 -109.5(16) . . . . ? C6 As2 C27 C32 142.1(15) . . . . ? Pt4 As2 C27 C32 20.7(18) . . . . ? C21 As2 C27 C28 75.6(17) . . . . ? C6 As2 C27 C28 -32.8(17) . . . . ? Pt4 As2 C27 C28 -154.2(14) . . . . ? C32 C27 C28 C29 3(3) . . . . ? As2 C27 C28 C29 177.9(17) . . . . ? C27 C28 C29 C30 -6(4) . . . . ? C28 C29 C30 C31 5(4) . . . . ? C29 C30 C31 C32 -2(4) . . . . ? C28 C27 C32 C31 0(3) . . . . ? As2 C27 C32 C31 -174.7(16) . . . . ? C30 C31 C32 C27 -1(3) . . . . ? C39 As3 C33 C34 -171.4(14) . . . . ? C7 As3 C33 C34 76.8(15) . . . . ? Pt1 As3 C33 C34 -44.1(15) . . . . ? C39 As3 C33 C38 5.3(14) . . . . ? C7 As3 C33 C38 -106.5(13) . . . . ? Pt1 As3 C33 C38 132.6(11) . . . . ? C38 C33 C34 C35 2(3) . . . . ? As3 C33 C34 C35 179.0(15) . . . . ? C33 C34 C35 C36 -6(3) . . . . ? C34 C35 C36 C37 7(3) . . . . ? C35 C36 C37 C38 -4(3) . . . . ? C34 C33 C38 C37 0(3) . . . . ? As3 C33 C38 C37 -176.1(12) . . . . ? C36 C37 C38 C33 0(3) . . . . ? C33 As3 C39 C44 92.8(13) . . . . ? C7 As3 C39 C44 -152.9(12) . . . . ? Pt1 As3 C39 C44 -35.4(14) . . . . ? C33 As3 C39 C40 -84.1(13) . . . . ? C7 As3 C39 C40 30.2(14) . . . . ? Pt1 As3 C39 C40 147.7(11) . . . . ? C44 C39 C40 C41 1(2) . . . . ? As3 C39 C40 C41 177.7(14) . . . . ? C39 C40 C41 C42 1(3) . . . . ? C40 C41 C42 C43 -1(3) . . . . ? C41 C42 C43 C44 0(3) . . . . ? C42 C43 C44 C39 1(3) . . . . ? C40 C39 C44 C43 -2(3) . . . . ? As3 C39 C44 C43 -178.9(14) . . . . ? C51 As4 C45 C46 151.4(12) . . . . ? C8 As4 C45 C46 -98.0(12) . . . . ? Pt1 As4 C45 C46 18.1(13) . . . . ? C51 As4 C45 C50 -31.8(14) . . . . ? C8 As4 C45 C50 78.8(13) . . . . ? Pt1 As4 C45 C50 -165.1(11) . . . . ? C50 C45 C46 C47 1(2) . . . . ? As4 C45 C46 C47 178.1(11) . . . . ? C45 C46 C47 C48 -4(2) . . . . ? C46 C47 C48 C49 4(3) . . . . ? C47 C48 C49 C50 -2(3) . . . . ? C48 C49 C50 C45 0(3) . . . . ? C46 C45 C50 C49 1(2) . . . . ? As4 C45 C50 C49 -176.1(13) . . . . ? C45 As4 C51 C52 -82.4(16) . . . . ? C8 As4 C51 C52 168.8(15) . . . . ? Pt1 As4 C51 C52 45.8(17) . . . . ? C45 As4 C51 C56 94.5(16) . . . . ? C8 As4 C51 C56 -14.3(17) . . . . ? Pt1 As4 C51 C56 -137.3(14) . . . . ? C56 C51 C52 C53 5(3) . . . . ? As4 C51 C52 C53 -178.3(16) . . . . ? C51 C52 C53 C54 -3(3) . . . . ? C52 C53 C54 C55 -1(3) . . . . ? C53 C54 C55 C56 2(3) . . . . ? C52 C51 C56 C55 -3(3) . . . . ? As4 C51 C56 C55 179.8(16) . . . . ? C54 C55 C56 C51 0(3) . . . . ? C63 As5 C57 C58 -157.4(14) . . . . ? C1 As5 C57 C58 89.8(15) . . . . ? Pt2 As5 C57 C58 -27.4(16) . . . . ? C63 As5 C57 C62 24.2(15) . . . . ? C1 As5 C57 C62 -88.6(15) . . . . ? Pt2 As5 C57 C62 154.3(12) . . . . ? C62 C57 C58 C59 1(3) . . . . ? As5 C57 C58 C59 -177.8(14) . . . . ? C57 C58 C59 C60 -2(3) . . . . ? C58 C59 C60 C61 2(3) . . . . ? C59 C60 C61 C62 -1(3) . . . . ? C60 C61 C62 C57 1(3) . . . . ? C58 C57 C62 C61 0(3) . . . . ? As5 C57 C62 C61 178.2(14) . . . . ? C57 As5 C63 C68 -113.6(14) . . . . ? C1 As5 C63 C68 -5.2(15) . . . . ? Pt2 As5 C63 C68 117.4(12) . . . . ? C57 As5 C63 C64 64.0(14) . . . . ? C1 As5 C63 C64 172.4(13) . . . . ? Pt2 As5 C63 C64 -64.9(14) . . . . ? C68 C63 C64 C65 1(3) . . . . ? As5 C63 C64 C65 -177.1(13) . . . . ? C63 C64 C65 C66 -1(3) . . . . ? C64 C65 C66 C67 0(3) . . . . ? C65 C66 C67 C68 2(3) . . . . ? C64 C63 C68 C67 1(2) . . . . ? As5 C63 C68 C67 179.0(13) . . . . ? C66 C67 C68 C63 -3(3) . . . . ? C75 As6 C69 C74 -53.9(16) . . . . ? C2 As6 C69 C74 54.8(16) . . . . ? Pt2 As6 C69 C74 171.3(13) . . . . ? C75 As6 C69 C70 121.3(14) . . . . ? C2 As6 C69 C70 -129.9(14) . . . . ? Pt2 As6 C69 C70 -13.5(15) . . . . ? C74 C69 C70 C71 -3(3) . . . . ? As6 C69 C70 C71 -178.4(13) . . . . ? C69 C70 C71 C72 5(3) . . . . ? C70 C71 C72 C73 -6(3) . . . . ? C71 C72 C73 C74 6(4) . . . . ? C70 C69 C74 C73 3(3) . . . . ? As6 C69 C74 C73 178.5(17) . . . . ? C72 C73 C74 C69 -5(3) . . . . ? C69 As6 C75 C76 -82.8(15) . . . . ? C2 As6 C75 C76 168.8(14) . . . . ? Pt2 As6 C75 C76 46.7(16) . . . . ? C69 As6 C75 C80 97.5(15) . . . . ? C2 As6 C75 C80 -10.9(16) . . . . ? Pt2 As6 C75 C80 -133.0(13) . . . . ? C80 C75 C76 C77 -5(3) . . . . ? As6 C75 C76 C77 175.7(16) . . . . ? C75 C76 C77 C78 1(3) . . . . ? C76 C77 C78 C79 2(3) . . . . ? C77 C78 C79 C80 -2(3) . . . . ? C76 C75 C80 C79 4(3) . . . . ? As6 C75 C80 C79 -176.0(13) . . . . ? C78 C79 C80 C75 -1(3) . . . . ? C87 As7 C81 C82 -90.4(18) . . . . ? C4 As7 C81 C82 162.5(16) . . . . ? Pt3 As7 C81 C82 42.7(17) . . . . ? C87 As7 C81 C86 84.0(17) . . . . ? C4 As7 C81 C86 -23.1(17) . . . . ? Pt3 As7 C81 C86 -142.9(13) . . . . ? C86 C81 C82 C83 0(3) . . . . ? As7 C81 C82 C83 174.6(17) . . . . ? C81 C82 C83 C84 -1(3) . . . . ? C82 C83 C84 C85 1(3) . . . . ? C83 C84 C85 C86 0(3) . . . . ? C82 C81 C86 C85 1(3) . . . . ? As7 C81 C86 C85 -173.5(14) . . . . ? C84 C85 C86 C81 -1(3) . . . . ? C81 As7 C87 C92 119(2) . . . . ? C4 As7 C87 C92 -130(2) . . . . ? Pt3 As7 C87 C92 -15(3) . . . . ? C81 As7 C87 C88 -79(2) . . . . ? C4 As7 C87 C88 32(2) . . . . ? Pt3 As7 C87 C88 146.9(18) . . . . ? C92 C87 C88 C89 -21(4) . . . . ? As7 C87 C88 C89 178(2) . . . . ? C87 C88 C89 C90 2(4) . . . . ? C88 C89 C90 C91 13(5) . . . . ? C89 C90 C91 C92 -11(5) . . . . ? C88 C87 C92 C91 25(5) . . . . ? As7 C87 C92 C91 -175(2) . . . . ? C90 C91 C92 C87 -8(5) . . . . ? C99 As8 C93 C98 -121.1(15) . . . . ? C3 As8 C93 C98 127.3(15) . . . . ? Pt3 As8 C93 C98 11.8(16) . . . . ? C99 As8 C93 C94 60.5(19) . . . . ? C3 As8 C93 C94 -51.0(19) . . . . ? Pt3 As8 C93 C94 -166.6(15) . . . . ? C98 C93 C94 C95 1(3) . . . . ? As8 C93 C94 C95 179.7(16) . . . . ? C93 C94 C95 C96 1(3) . . . . ? C94 C95 C96 C97 -5(3) . . . . ? C95 C96 C97 C98 7(3) . . . . ? C96 C97 C98 C93 -5(3) . . . . ? C94 C93 C98 C97 1(3) . . . . ? As8 C93 C98 C97 -177.6(14) . . . . ? C93 As8 C99 C104 152.7(15) . . . . ? C3 As8 C99 C104 -95.7(17) . . . . ? Pt3 As8 C99 C104 21.5(18) . . . . ? C93 As8 C99 C100 -23(2) . . . . ? C3 As8 C99 C100 89(2) . . . . ? Pt3 As8 C99 C100 -154(2) . . . . ? C104 C99 C100 C101 8(4) . . . . ? As8 C99 C100 C101 -177(2) . . . . ? C99 C100 C101 C102 0(5) . . . . ? C100 C101 C102 C103 -9(4) . . . . ? C101 C102 C103 C104 10(4) . . . . ? C102 C103 C104 C99 -2(3) . . . . ? C100 C99 C104 C103 -7(3) . . . . ? As8 C99 C104 C103 177.5(16) . . . . ? O306 Cl2 O308 Cl3 -172.5(18) . . . . ? O310 Cl2 O308 Cl3 67.1(15) . . . . ? O307 Cl2 O308 Cl3 -50.5(14) . . . . ? O311 Cl3 O308 Cl2 72.6(18) . . . . ? O312 Cl3 O308 Cl2 -162(2) . . . . ? O309 Cl3 O308 Cl2 -48.7(18) . . . . ? 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 O200 H200 O304 0.88 2.098 2.95(3) 163.1 . O209 H209 O303 0.86 1.985 2.83(5) 170.0 1_545 _chemical_name_common ; tetrakis((mu!3$-Sulfido)-(1,2-bis(diphenylarsino)ethane)- platinum)-cadmium(ii) diperchlorate ethanol water solvate ; #\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2005-02-08 at 17:31:40 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.3 # Request file : h:\xprogs\wingx\files\archive.dat # CIF files read : ub05fb1n struct data_ub05fb1n _database_code_depnum_ccdc_archive 'CCDC 263123' _audit_creation_date 2005-02-08T17:31:40-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; bis(\m~3~-Sulfido)-tris((1,2-bis(diphenylarsino)ethane)-platinum) bis(tetraphenylborate) dimethylsulfoxide solvate ; _chemical_formula_moiety 'C78 H72 As6 Pt3 S2, 2(C24 H20 B), 2(C2 H6 O S)' _chemical_formula_sum 'C130 H124 As6 B2 O2 Pt3 S4' _chemical_formula_weight 2902.96 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.306(3) _cell_length_b 15.391(3) _cell_length_c 29.884(6) _cell_angle_alpha 91.679(4) _cell_angle_beta 99.603(4) _cell_angle_gamma 116.255(3) _cell_volume 5779(2) _cell_formula_units_Z 2 _cell_measurement_temperature 120.0(1) _cell_measurement_reflns_used 1002 _cell_measurement_theta_min 2.61 _cell_measurement_theta_max 28.39 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.59 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.35 _exptl_crystal_density_diffrn 1.668 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2852 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 5.451 _exptl_absorpt_correction_T_max 0.148 _exptl_absorpt_correction_T_min 0.076 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'BRUKER SADABS' #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 120.0(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_measurement_device_type 'Smart-CCD-1000 BRUKER' _diffrn_measurement_method 'omega scans' _diffrn_reflns_av_R_equivalents 0.0346 _diffrn_reflns_av_unetI/netI 0.0416 _diffrn_reflns_number 72691 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 28.28 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 0.956 _diffrn_measured_fraction_theta_max 0.956 _reflns_number_total 27405 _reflns_number_gt 21917 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection "'BRUKER Smart" _computing_cell_refinement "'BRUKER Smart" _computing_data_reduction "'BRUKER Saint" _computing_structure_solution 'DIRDIF96 (bEURSKENS et all, 1996)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+18.6061P] 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_number_reflns 27405 _refine_ls_number_parameters 1328 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0502 _refine_ls_R_factor_gt 0.032 _refine_ls_wR_factor_ref 0.0729 _refine_ls_wR_factor_gt 0.0665 _refine_ls_goodness_of_fit_ref 1.04 _refine_ls_restrained_S_all 1.04 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0 _refine_diff_density_max 1.83 _refine_diff_density_min -2.146 _refine_diff_density_rms 0.139 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 0.530688(13) 0.229414(12) 0.299067(5) 0.01597(4) Uani 1 1 d . . . As2 As 0.47564(4) 0.21797(3) 0.369453(14) 0.01855(9) Uani 1 1 d . . . C3 C 0.5585(4) 0.1711(4) 0.41112(15) 0.0238(10) Uani 1 1 d . . . H3A H 0.6292 0.2234 0.423 0.029 Uiso 1 1 calc R . . H3B H 0.5241 0.1466 0.4366 0.029 Uiso 1 1 calc R . . C4 C 0.5650(4) 0.0896(4) 0.38365(15) 0.0247(10) Uani 1 1 d . . . H4A H 0.4951 0.0342 0.3749 0.03 Uiso 1 1 calc R . . H4B H 0.6121 0.0684 0.4019 0.03 Uiso 1 1 calc R . . As5 As 0.61951(4) 0.13989(3) 0.329284(14) 0.01870(9) Uani 1 1 d . . . C6 C 0.6118(4) 0.0314(3) 0.29251(15) 0.0238(10) Uani 1 1 d . . . C7 C 0.6390(5) 0.0449(4) 0.25046(18) 0.0392(13) Uani 1 1 d . . . H7 H 0.6677 0.1071 0.2414 0.047 Uiso 1 1 calc R . . C8 C 0.6239(6) -0.0344(5) 0.2213(2) 0.0529(18) Uani 1 1 d . . . H8 H 0.642 -0.0248 0.1928 0.063 Uiso 1 1 calc R . . C9 C 0.5831(5) -0.1256(5) 0.2343(2) 0.0492(16) Uani 1 1 d . . . H9 H 0.5749 -0.1778 0.2147 0.059 Uiso 1 1 calc R . . C10 C 0.5539(5) -0.1415(4) 0.2756(2) 0.0490(16) Uani 1 1 d . . . H10 H 0.5244 -0.2043 0.284 0.059 Uiso 1 1 calc R . . C11 C 0.5687(4) -0.0619(4) 0.3055(2) 0.0386(13) Uani 1 1 d . . . H11 H 0.5496 -0.072 0.3338 0.046 Uiso 1 1 calc R . . C12 C 0.7667(4) 0.2296(4) 0.35529(16) 0.0258(10) Uani 1 1 d . . . C13 C 0.8071(4) 0.3219(4) 0.34225(18) 0.0335(12) Uani 1 1 d . . . H13 H 0.7678 0.3369 0.3185 0.04 Uiso 1 1 calc R . . C14 C 0.9068(4) 0.3929(4) 0.3646(2) 0.0411(13) Uani 1 1 d . . . H14 H 0.9342 0.4554 0.3556 0.049 Uiso 1 1 calc R . . C15 C 0.9650(4) 0.3711(4) 0.39978(18) 0.0356(12) Uani 1 1 d . . . H15 H 1.0316 0.4187 0.4147 0.043 Uiso 1 1 calc R . . C16 C 0.9246(4) 0.2786(4) 0.41288(17) 0.0342(12) Uani 1 1 d . . . H16 H 0.9641 0.2639 0.4367 0.041 Uiso 1 1 calc R . . C17 C 0.8252(4) 0.2072(4) 0.39075(17) 0.0313(11) Uani 1 1 d . . . H17 H 0.798 0.1447 0.3996 0.038 Uiso 1 1 calc R . . C18 C 0.3313(4) 0.1190(3) 0.36353(15) 0.0224(9) Uani 1 1 d . . . C19 C 0.2600(4) 0.1019(3) 0.32271(16) 0.0260(10) Uani 1 1 d . . . H19 H 0.2818 0.1401 0.2994 0.031 Uiso 1 1 calc R . . C20 C 0.1572(4) 0.0289(4) 0.31644(17) 0.0333(12) Uani 1 1 d . . . H20 H 0.1094 0.0188 0.2893 0.04 Uiso 1 1 calc R . . C21 C 0.1252(4) -0.0295(4) 0.35085(18) 0.0355(12) Uani 1 1 d . . . H21 H 0.0563 -0.0798 0.3465 0.043 Uiso 1 1 calc R . . C22 C 0.1955(4) -0.0132(4) 0.39159(17) 0.0341(12) Uani 1 1 d . . . H22 H 0.174 -0.0524 0.4147 0.041 Uiso 1 1 calc R . . C23 C 0.2970(4) 0.0609(4) 0.39790(16) 0.0285(11) Uani 1 1 d . . . H23 H 0.3437 0.0725 0.4256 0.034 Uiso 1 1 calc R . . C24 C 0.4810(4) 0.3357(3) 0.39579(15) 0.0221(9) Uani 1 1 d . . . C25 C 0.3891(4) 0.3474(4) 0.38536(17) 0.0320(11) Uani 1 1 d . . . H25 H 0.3265 0.2967 0.3689 0.038 Uiso 1 1 calc R . . C26 C 0.3910(4) 0.4350(4) 0.39953(19) 0.0365(12) Uani 1 1 d . . . H26 H 0.3296 0.4431 0.3927 0.044 Uiso 1 1 calc R . . C27 C 0.4844(5) 0.5101(4) 0.42376(18) 0.0391(13) Uani 1 1 d . . . H27 H 0.4853 0.568 0.4342 0.047 Uiso 1 1 calc R . . C28 C 0.5748(5) 0.4995(4) 0.4324(2) 0.0466(15) Uani 1 1 d . . . H28 H 0.6377 0.5514 0.4479 0.056 Uiso 1 1 calc R . . C29 C 0.5751(4) 0.4122(4) 0.41851(19) 0.0374(13) Uani 1 1 d . . . H29 H 0.6374 0.4056 0.4244 0.045 Uiso 1 1 calc R . . Pt30 Pt 0.389249(12) 0.215187(12) 0.207938(5) 0.01528(4) Uani 1 1 d . . . As31 As 0.22233(3) 0.21375(3) 0.189224(15) 0.01694(9) Uani 1 1 d . . . C32 C 0.1255(3) 0.0940(3) 0.14968(16) 0.0242(10) Uani 1 1 d . . . H32A H 0.1 0.0401 0.1679 0.029 Uiso 1 1 calc R . . H32B H 0.0647 0.1004 0.1335 0.029 Uiso 1 1 calc R . . C33 C 0.1841(4) 0.0738(3) 0.11555(16) 0.0246(10) Uani 1 1 d . . . H33A H 0.1937 0.1187 0.0926 0.03 Uiso 1 1 calc R . . H33B H 0.1419 0.0079 0.1002 0.03 Uiso 1 1 calc R . . As34 As 0.32304(3) 0.08916(3) 0.146933(15) 0.01825(9) Uani 1 1 d . . . C35 C 0.3998(4) 0.0943(3) 0.09904(16) 0.0227(9) Uani 1 1 d . . . C36 C 0.3534(4) 0.0827(4) 0.05295(17) 0.0316(11) Uani 1 1 d . . . H36 H 0.2832 0.0717 0.0445 0.038 Uiso 1 1 calc R . . C37 C 0.4119(5) 0.0875(4) 0.01994(17) 0.0362(12) Uani 1 1 d . . . H37 H 0.3806 0.079 -0.0108 0.043 Uiso 1 1 calc R . . C38 C 0.5162(5) 0.1047(4) 0.03225(18) 0.0371(13) Uani 1 1 d . . . H38 H 0.5553 0.1086 0.0098 0.045 Uiso 1 1 calc R . . C39 C 0.5633(4) 0.1162(4) 0.07788(18) 0.0321(11) Uani 1 1 d . . . H39 H 0.6336 0.1274 0.0861 0.038 Uiso 1 1 calc R . . C40 C 0.5048(4) 0.1109(3) 0.11126(17) 0.0261(10) Uani 1 1 d . . . H40 H 0.5361 0.1185 0.1419 0.031 Uiso 1 1 calc R . . C41 C 0.2940(4) -0.0368(3) 0.16713(18) 0.0276(11) Uani 1 1 d . . . C42 C 0.2483(5) -0.1191(4) 0.1350(2) 0.0429(14) Uani 1 1 d . . . H42 H 0.233 -0.1136 0.1041 0.051 Uiso 1 1 calc R . . C43 C 0.2260(5) -0.2093(4) 0.1498(3) 0.0541(18) Uani 1 1 d . . . H43 H 0.1937 -0.2648 0.1286 0.065 Uiso 1 1 calc R . . C44 C 0.2502(6) -0.2181(5) 0.1943(4) 0.074(3) Uani 1 1 d . . . H44 H 0.2351 -0.2794 0.2034 0.089 Uiso 1 1 calc R . . C45 C 0.2974(6) -0.1367(5) 0.2268(3) 0.072(2) Uani 1 1 d . . . H45 H 0.3146 -0.1429 0.2575 0.086 Uiso 1 1 calc R . . C46 C 0.3189(5) -0.0449(4) 0.2124(2) 0.0445(14) Uani 1 1 d . . . H46 H 0.35 0.0104 0.2337 0.053 Uiso 1 1 calc R . . C47 C 0.2351(4) 0.3176(3) 0.15188(15) 0.0215(9) Uani 1 1 d . . . C48 C 0.3271(4) 0.3658(3) 0.13484(15) 0.0232(10) Uani 1 1 d . . . H48 H 0.3824 0.3491 0.1421 0.028 Uiso 1 1 calc R . . C49 C 0.3369(4) 0.4390(4) 0.10696(16) 0.0301(11) Uani 1 1 d . . . H49 H 0.3984 0.4713 0.0955 0.036 Uiso 1 1 calc R . . C50 C 0.2544(5) 0.4629(4) 0.09662(17) 0.0369(13) Uani 1 1 d . . . H50 H 0.2608 0.5122 0.0782 0.044 Uiso 1 1 calc R . . C51 C 0.1621(5) 0.4149(4) 0.11321(18) 0.0368(13) Uani 1 1 d . . . H51 H 0.107 0.4319 0.1058 0.044 Uiso 1 1 calc R . . C52 C 0.1511(4) 0.3412(4) 0.14095(16) 0.0283(11) Uani 1 1 d . . . H52 H 0.089 0.3083 0.152 0.034 Uiso 1 1 calc R . . C53 C 0.1481(3) 0.2274(3) 0.23519(15) 0.0206(9) Uani 1 1 d . . . C54 C 0.1916(4) 0.3129(4) 0.26431(16) 0.0278(10) Uani 1 1 d . . . H54 H 0.2555 0.3643 0.2611 0.033 Uiso 1 1 calc R . . C55 C 0.1403(4) 0.3224(4) 0.29830(17) 0.0338(12) Uani 1 1 d . . . H55 H 0.1698 0.3802 0.3178 0.041 Uiso 1 1 calc R . . C56 C 0.0456(5) 0.2461(4) 0.30311(18) 0.0374(13) Uani 1 1 d . . . H56 H 0.0118 0.252 0.3262 0.045 Uiso 1 1 calc R . . C57 C 0.0012(4) 0.1615(4) 0.27374(19) 0.0379(13) Uani 1 1 d . . . H57 H -0.0633 0.1106 0.2767 0.045 Uiso 1 1 calc R . . C58 C 0.0520(4) 0.1511(4) 0.23959(18) 0.0304(11) Uani 1 1 d . . . H58 H 0.0219 0.0935 0.2199 0.036 Uiso 1 1 calc R . . Pt59 Pt 0.594314(12) 0.405399(12) 0.239016(5) 0.01541(4) Uani 1 1 d . . . As60 As 0.61407(3) 0.56113(3) 0.262270(15) 0.01933(9) Uani 1 1 d . . . C61 C 0.6815(4) 0.6470(3) 0.21856(16) 0.0228(9) Uani 1 1 d . . . H61A H 0.6306 0.634 0.1903 0.027 Uiso 1 1 calc R . . H61B H 0.7081 0.7146 0.2307 0.027 Uiso 1 1 calc R . . C62 C 0.7727(4) 0.6280(3) 0.20982(16) 0.0239(10) Uani 1 1 d . . . H62A H 0.8289 0.6514 0.2369 0.029 Uiso 1 1 calc R . . H62B H 0.8016 0.6629 0.1849 0.029 Uiso 1 1 calc R . . As63 As 0.72134(3) 0.48823(3) 0.194196(15) 0.01826(9) Uani 1 1 d . . . C64 C 0.6600(3) 0.4662(3) 0.12951(15) 0.0204(9) Uani 1 1 d . . . C65 C 0.5865(4) 0.3713(4) 0.11054(16) 0.0283(11) Uani 1 1 d . . . H65 H 0.5683 0.321 0.129 0.034 Uiso 1 1 calc R . . C66 C 0.5407(4) 0.3518(4) 0.06455(18) 0.0356(12) Uani 1 1 d . . . H66 H 0.4931 0.2882 0.0521 0.043 Uiso 1 1 calc R . . C67 C 0.5654(4) 0.4262(4) 0.03699(18) 0.0356(12) Uani 1 1 d . . . H67 H 0.5333 0.4133 0.0062 0.043 Uiso 1 1 calc R . . C68 C 0.6381(5) 0.5199(4) 0.05554(18) 0.0386(13) Uani 1 1 d . . . H68 H 0.6555 0.57 0.037 0.046 Uiso 1 1 calc R . . C69 C 0.6857(4) 0.5403(4) 0.10174(17) 0.0302(11) Uani 1 1 d . . . H69 H 0.7347 0.6037 0.1139 0.036 Uiso 1 1 calc R . . C70 C 0.8471(3) 0.4708(3) 0.19803(15) 0.0222(9) Uani 1 1 d . . . C71 C 0.9276(4) 0.5281(4) 0.17576(18) 0.0329(12) Uani 1 1 d . . . H71 H 0.9207 0.5749 0.1584 0.04 Uiso 1 1 calc R . . C72 C 1.0183(4) 0.5147(4) 0.1797(2) 0.0390(13) Uani 1 1 d . . . H72 H 1.0716 0.5514 0.1642 0.047 Uiso 1 1 calc R . . C73 C 1.0295(4) 0.4470(4) 0.20643(18) 0.0345(12) Uani 1 1 d . . . H73 H 1.0912 0.4395 0.2096 0.041 Uiso 1 1 calc R . . C74 C 0.9498(4) 0.3905(4) 0.22838(18) 0.0327(12) Uani 1 1 d . . . H74 H 0.9573 0.3442 0.2459 0.039 Uiso 1 1 calc R . . C75 C 0.8588(4) 0.4023(3) 0.22455(17) 0.0266(10) Uani 1 1 d . . . H75 H 0.8053 0.3645 0.2397 0.032 Uiso 1 1 calc R . . C76 C 0.4893(4) 0.5759(3) 0.26673(16) 0.0222(9) Uani 1 1 d . . . C77 C 0.4235(4) 0.5746(4) 0.22643(17) 0.0288(11) Uani 1 1 d . . . H77 H 0.4408 0.5676 0.1984 0.035 Uiso 1 1 calc R . . C78 C 0.3321(4) 0.5838(4) 0.2283(2) 0.0366(12) Uani 1 1 d . . . H78 H 0.2883 0.5833 0.2014 0.044 Uiso 1 1 calc R . . C79 C 0.3061(4) 0.5936(4) 0.26997(19) 0.0334(12) Uani 1 1 d . . . H79 H 0.2447 0.5999 0.2711 0.04 Uiso 1 1 calc R . . C80 C 0.3704(4) 0.5942(4) 0.30980(19) 0.0347(12) Uani 1 1 d . . . H80 H 0.3526 0.601 0.3378 0.042 Uiso 1 1 calc R . . C81 C 0.4622(4) 0.5847(4) 0.30820(17) 0.0294(11) Uani 1 1 d . . . H81 H 0.5052 0.5842 0.3351 0.035 Uiso 1 1 calc R . . C82 C 0.7165(4) 0.6262(3) 0.31809(16) 0.0259(10) Uani 1 1 d . . . C83 C 0.7309(4) 0.7157(4) 0.3368(2) 0.0372(13) Uani 1 1 d . . . H83 H 0.6868 0.742 0.3238 0.045 Uiso 1 1 calc R . . C84 C 0.8104(5) 0.7660(4) 0.3745(2) 0.0473(16) Uani 1 1 d . . . H84 H 0.8191 0.8256 0.3872 0.057 Uiso 1 1 calc R . . C85 C 0.8766(5) 0.7281(5) 0.3932(2) 0.0553(18) Uani 1 1 d . . . H85 H 0.9303 0.7622 0.4186 0.066 Uiso 1 1 calc R . . C86 C 0.8638(7) 0.6398(5) 0.3746(2) 0.073(3) Uani 1 1 d . . . H86 H 0.9097 0.6147 0.3869 0.088 Uiso 1 1 calc R . . C87 C 0.7830(5) 0.5887(5) 0.33770(19) 0.0492(17) Uani 1 1 d . . . H87 H 0.773 0.528 0.3258 0.059 Uiso 1 1 calc R . . S88 S 0.56820(8) 0.24342(8) 0.22472(3) 0.0162(2) Uani 1 1 d . . . S89 S 0.44965(8) 0.32653(8) 0.27388(3) 0.0164(2) Uani 1 1 d . . . B90 B 0.7190(4) 0.2829(4) 0.55752(18) 0.0247(11) Uani 1 1 d . . . C91 C 0.5921(4) 0.2528(3) 0.55621(16) 0.0242(10) Uani 1 1 d . . . C92 C 0.5305(4) 0.2627(3) 0.51681(17) 0.0267(10) Uani 1 1 d . . . H92 H 0.5618 0.2835 0.4917 0.032 Uiso 1 1 calc R . . C93 C 0.4250(4) 0.2429(4) 0.51361(18) 0.0313(11) Uani 1 1 d . . . H93 H 0.3869 0.2495 0.4866 0.038 Uiso 1 1 calc R . . C94 C 0.3765(4) 0.2134(4) 0.55037(19) 0.0336(12) Uani 1 1 d . . . H94 H 0.3062 0.2015 0.5486 0.04 Uiso 1 1 calc R . . C95 C 0.4326(4) 0.2018(4) 0.58957(19) 0.0345(12) Uani 1 1 d . . . H95 H 0.4001 0.181 0.6144 0.041 Uiso 1 1 calc R . . C96 C 0.5394(4) 0.2212(4) 0.59241(17) 0.0311(11) Uani 1 1 d . . . H96 H 0.5762 0.2128 0.6193 0.037 Uiso 1 1 calc R . . C97 C 0.7841(4) 0.2992(4) 0.61111(16) 0.0315(12) Uani 1 1 d . . . C98 C 0.8498(4) 0.3876(5) 0.63663(18) 0.0423(14) Uani 1 1 d . . . H98 H 0.8588 0.4444 0.6238 0.051 Uiso 1 1 calc R . . C99 C 0.9040(5) 0.3952(6) 0.6815(2) 0.061(2) Uani 1 1 d . . . H99 H 0.9486 0.4566 0.6973 0.074 Uiso 1 1 calc R . . C100 C 0.8925(6) 0.3151(7) 0.7019(2) 0.065(2) Uani 1 1 d . . . H100 H 0.9293 0.3206 0.7314 0.078 Uiso 1 1 calc R . . C101 C 0.8242(7) 0.2239(6) 0.6778(2) 0.071(2) Uani 1 1 d . . . H101 H 0.8135 0.1674 0.6912 0.085 Uiso 1 1 calc R . . C102 C 0.7723(6) 0.2182(5) 0.63339(18) 0.0546(19) Uani 1 1 d . . . H102 H 0.7272 0.1567 0.6177 0.066 Uiso 1 1 calc R . . C103 C 0.7332(4) 0.1959(3) 0.53104(14) 0.0210(9) Uani 1 1 d . . . C104 C 0.8350(4) 0.2073(3) 0.52814(15) 0.0230(9) Uani 1 1 d . . . H104 H 0.8937 0.2653 0.5414 0.028 Uiso 1 1 calc R . . C105 C 0.8521(4) 0.1362(4) 0.50650(16) 0.0259(10) Uani 1 1 d . . . H105 H 0.9208 0.1475 0.5049 0.031 Uiso 1 1 calc R . . C106 C 0.7658(4) 0.0479(3) 0.48717(15) 0.0258(10) Uani 1 1 d . . . H106 H 0.7765 -0.0003 0.4726 0.031 Uiso 1 1 calc R . . C107 C 0.6639(4) 0.0322(3) 0.48977(15) 0.0251(10) Uani 1 1 d . . . H107 H 0.6057 -0.0267 0.4772 0.03 Uiso 1 1 calc R . . C108 C 0.6491(4) 0.1057(3) 0.51149(14) 0.0228(9) Uani 1 1 d . . . H108 H 0.5802 0.0939 0.513 0.027 Uiso 1 1 calc R . . C109 C 0.7677(4) 0.3845(3) 0.53342(16) 0.0254(10) Uani 1 1 d . . . C110 C 0.8283(4) 0.4028(4) 0.49959(17) 0.0305(11) Uani 1 1 d . . . H110 H 0.844 0.3544 0.4889 0.037 Uiso 1 1 calc R . . C111 C 0.8661(4) 0.4918(4) 0.48122(19) 0.0366(12) Uani 1 1 d . . . H111 H 0.9074 0.5016 0.4591 0.044 Uiso 1 1 calc R . . C112 C 0.8434(4) 0.5652(4) 0.4954(2) 0.0377(13) Uani 1 1 d . . . H112 H 0.8689 0.6244 0.4831 0.045 Uiso 1 1 calc R . . C113 C 0.7819(4) 0.5484(4) 0.5281(2) 0.0370(13) Uani 1 1 d . . . H113 H 0.7646 0.5964 0.5378 0.044 Uiso 1 1 calc R . . C114 C 0.7454(4) 0.4604(4) 0.54668(18) 0.0320(11) Uani 1 1 d . . . H114 H 0.7045 0.4515 0.5689 0.038 Uiso 1 1 calc R . . B115 B 0.2110(4) 0.0952(4) 0.89658(17) 0.0210(10) Uani 1 1 d . . . C116 C 0.1416(3) 0.1188(3) 0.85259(15) 0.0213(9) Uani 1 1 d . . . C117 C 0.1563(4) 0.1090(3) 0.80765(16) 0.0259(10) Uani 1 1 d . . . H117 H 0.2096 0.0926 0.8031 0.031 Uiso 1 1 calc R . . C118 C 0.0955(4) 0.1225(4) 0.76989(17) 0.0328(12) Uani 1 1 d . . . H118 H 0.1068 0.113 0.7408 0.039 Uiso 1 1 calc R . . C119 C 0.0181(4) 0.1501(4) 0.77554(19) 0.0351(12) Uani 1 1 d . . . H119 H -0.023 0.1592 0.7503 0.042 Uiso 1 1 calc R . . C120 C 0.0026(4) 0.1637(4) 0.81872(18) 0.0309(11) Uani 1 1 d . . . H120 H -0.049 0.1826 0.8229 0.037 Uiso 1 1 calc R . . C121 C 0.0634(4) 0.1494(3) 0.85612(17) 0.0266(10) Uani 1 1 d . . . H121 H 0.0522 0.1605 0.885 0.032 Uiso 1 1 calc R . . C122 C 0.1951(4) 0.1379(3) 0.94405(15) 0.0209(9) Uani 1 1 d . . . C123 C 0.0971(4) 0.0949(4) 0.95815(16) 0.0254(10) Uani 1 1 d . . . H123 H 0.0429 0.0383 0.941 0.03 Uiso 1 1 calc R . . C124 C 0.0764(4) 0.1319(4) 0.99630(17) 0.0309(11) Uani 1 1 d . . . H124 H 0.0095 0.1013 1.0037 0.037 Uiso 1 1 calc R . . C125 C 0.1561(4) 0.2146(4) 1.02322(17) 0.0312(11) Uani 1 1 d . . . H125 H 0.1434 0.2404 1.0488 0.037 Uiso 1 1 calc R . . C126 C 0.2551(4) 0.2584(4) 1.01146(16) 0.0297(11) Uani 1 1 d . . . H126 H 0.3096 0.3137 1.0294 0.036 Uiso 1 1 calc R . . C127 C 0.2732(4) 0.2202(3) 0.97305(15) 0.0240(10) Uani 1 1 d . . . H127 H 0.3407 0.2507 0.9662 0.029 Uiso 1 1 calc R . . C128 C 0.3374(3) 0.1493(3) 0.89283(14) 0.0205(9) Uani 1 1 d . . . C129 C 0.3861(4) 0.2463(3) 0.88354(16) 0.0277(10) Uani 1 1 d . . . H129 H 0.3448 0.2789 0.8779 0.033 Uiso 1 1 calc R . . C130 C 0.4932(4) 0.2957(4) 0.88238(17) 0.0324(12) Uani 1 1 d . . . H130 H 0.5222 0.3601 0.8761 0.039 Uiso 1 1 calc R . . C131 C 0.5573(4) 0.2497(4) 0.89051(19) 0.0383(13) Uani 1 1 d . . . H131 H 0.6294 0.2829 0.8899 0.046 Uiso 1 1 calc R . . C132 C 0.5128(4) 0.1541(4) 0.89947(19) 0.0369(13) Uani 1 1 d . . . H132 H 0.5549 0.122 0.9048 0.044 Uiso 1 1 calc R . . C133 C 0.4051(4) 0.1052(4) 0.90063(16) 0.0255(10) Uani 1 1 d . . . H133 H 0.3769 0.0407 0.9068 0.031 Uiso 1 1 calc R . . C134 C 0.1729(3) -0.0234(3) 0.89508(16) 0.0228(9) Uani 1 1 d . . . C135 C 0.1622(4) -0.0720(4) 0.93403(19) 0.0349(12) Uani 1 1 d . . . H135 H 0.1694 -0.038 0.9616 0.042 Uiso 1 1 calc R . . C136 C 0.1412(5) -0.1698(4) 0.9332(2) 0.0462(15) Uani 1 1 d . . . H136 H 0.1352 -0.1991 0.96 0.055 Uiso 1 1 calc R . . C137 C 0.1293(4) -0.2231(4) 0.8931(2) 0.0465(16) Uani 1 1 d . . . H137 H 0.1146 -0.2885 0.8923 0.056 Uiso 1 1 calc R . . C138 C 0.1398(5) -0.1776(4) 0.8542(2) 0.0463(15) Uani 1 1 d . . . H138 H 0.1334 -0.212 0.8268 0.056 Uiso 1 1 calc R . . C139 C 0.1597(4) -0.0805(4) 0.85511(18) 0.0356(12) Uani 1 1 d . . . H139 H 0.1645 -0.0523 0.8279 0.043 Uiso 1 1 calc R . . S140 S 0.10841(12) 0.10419(12) 0.46050(5) 0.0437(3) Uani 1 1 d . . . O141 O 0.0972(4) 0.1537(4) 0.50147(16) 0.0643(14) Uani 1 1 d . . . C142 C 0.1475(5) 0.1914(4) 0.4213(2) 0.0509(16) Uani 1 1 d . . . H14A H 0.0986 0.2189 0.4162 0.076 Uiso 1 1 calc R . . H14B H 0.1473 0.1604 0.393 0.076 Uiso 1 1 calc R . . H14C H 0.2178 0.2422 0.4336 0.076 Uiso 1 1 calc R . . C143 C -0.0237(5) 0.0302(5) 0.4292(2) 0.064(2) Uani 1 1 d . . . H14D H -0.0591 -0.0243 0.4453 0.096 Uiso 1 1 calc R . . H14E H -0.0209 0.007 0.3995 0.096 Uiso 1 1 calc R . . H14F H -0.062 0.0682 0.4259 0.096 Uiso 1 1 calc R . . S144 S 0.9593(3) 0.5653(3) 0.06264(9) 0.1291(14) Uani 1 1 d . . . O145 O 1.0649(7) 0.5606(7) 0.0676(2) 0.133(3) Uani 1 1 d . . . C146 C 0.8541(7) 0.4497(7) 0.0411(4) 0.099(3) Uani 1 1 d . . . H14G H 0.8518 0.4369 0.0092 0.148 Uiso 1 1 calc R . . H14H H 0.7882 0.4482 0.045 0.148 Uiso 1 1 calc R . . H14I H 0.8649 0.4009 0.0573 0.148 Uiso 1 1 calc R . . C147 C 0.9441(13) 0.6247(11) 0.0164(4) 0.186(8) Uani 1 1 d . . . H14J H 0.9911 0.6932 0.0236 0.279 Uiso 1 1 calc R . . H14K H 0.8719 0.6146 0.0089 0.279 Uiso 1 1 calc R . . H14L H 0.961 0.5995 -0.0092 0.279 Uiso 1 1 calc R . . 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 0.01776(8) 0.01745(8) 0.01506(8) 0.00191(6) 0.00296(6) 0.01019(7) As2 0.0220(2) 0.0220(2) 0.0158(2) 0.00225(17) 0.00414(17) 0.01367(19) C3 0.027(2) 0.036(3) 0.017(2) 0.0042(19) 0.0056(18) 0.021(2) C4 0.030(3) 0.031(3) 0.021(2) 0.0060(19) 0.0064(19) 0.020(2) As5 0.0222(2) 0.0227(2) 0.0160(2) 0.00242(17) 0.00392(17) 0.01443(19) C6 0.030(3) 0.024(2) 0.024(2) 0.0000(18) 0.0048(19) 0.018(2) C7 0.063(4) 0.042(3) 0.029(3) 0.009(2) 0.015(3) 0.036(3) C8 0.083(5) 0.069(5) 0.033(3) -0.001(3) 0.015(3) 0.057(4) C9 0.060(4) 0.046(4) 0.052(4) -0.013(3) 0.009(3) 0.035(3) C10 0.053(4) 0.027(3) 0.071(4) -0.005(3) 0.016(3) 0.020(3) C11 0.043(3) 0.038(3) 0.042(3) 0.000(2) 0.015(3) 0.022(3) C12 0.024(2) 0.031(3) 0.027(2) 0.004(2) 0.0083(19) 0.016(2) C13 0.024(3) 0.037(3) 0.041(3) 0.014(2) 0.004(2) 0.015(2) C14 0.026(3) 0.037(3) 0.050(3) 0.007(3) 0.003(2) 0.007(2) C15 0.019(2) 0.045(3) 0.035(3) -0.001(2) 0.001(2) 0.009(2) C16 0.023(3) 0.053(4) 0.028(3) 0.006(2) -0.001(2) 0.020(3) C17 0.027(3) 0.037(3) 0.032(3) 0.008(2) 0.002(2) 0.017(2) C18 0.027(2) 0.017(2) 0.027(2) 0.0020(18) 0.0085(19) 0.012(2) C19 0.027(3) 0.023(2) 0.025(2) 0.0051(19) 0.0065(19) 0.008(2) C20 0.033(3) 0.025(3) 0.028(3) -0.001(2) 0.002(2) 0.003(2) C21 0.035(3) 0.022(3) 0.043(3) 0.004(2) 0.015(2) 0.004(2) C22 0.048(3) 0.026(3) 0.029(3) 0.011(2) 0.016(2) 0.013(2) C23 0.035(3) 0.030(3) 0.023(2) 0.006(2) 0.007(2) 0.017(2) C24 0.025(2) 0.022(2) 0.023(2) 0.0015(18) 0.0091(18) 0.012(2) C25 0.030(3) 0.032(3) 0.034(3) -0.003(2) 0.008(2) 0.014(2) C26 0.038(3) 0.035(3) 0.045(3) -0.003(2) 0.010(2) 0.024(3) C27 0.050(4) 0.031(3) 0.037(3) -0.009(2) 0.003(3) 0.023(3) C28 0.045(3) 0.031(3) 0.049(4) -0.014(3) -0.014(3) 0.014(3) C29 0.030(3) 0.031(3) 0.045(3) -0.008(2) -0.008(2) 0.015(2) Pt30 0.01392(8) 0.01574(8) 0.01635(8) 0.00195(6) 0.00267(6) 0.00699(6) As31 0.0139(2) 0.0158(2) 0.0208(2) 0.00140(16) 0.00277(16) 0.00665(17) C32 0.017(2) 0.020(2) 0.031(2) -0.0025(19) 0.0012(18) 0.0060(19) C33 0.023(2) 0.020(2) 0.030(2) -0.0039(19) -0.0001(19) 0.011(2) As34 0.0172(2) 0.0160(2) 0.0210(2) 0.00033(17) 0.00247(17) 0.00768(18) C35 0.024(2) 0.018(2) 0.027(2) 0.0015(18) 0.0069(19) 0.0096(19) C36 0.031(3) 0.034(3) 0.028(3) 0.000(2) 0.003(2) 0.015(2) C37 0.048(3) 0.042(3) 0.020(2) 0.000(2) 0.008(2) 0.022(3) C38 0.047(3) 0.038(3) 0.035(3) 0.004(2) 0.021(3) 0.022(3) C39 0.027(3) 0.028(3) 0.045(3) 0.000(2) 0.012(2) 0.015(2) C40 0.029(3) 0.024(2) 0.029(2) -0.0017(19) 0.006(2) 0.015(2) C41 0.018(2) 0.021(2) 0.047(3) 0.009(2) 0.015(2) 0.009(2) C42 0.042(3) 0.026(3) 0.066(4) 0.006(3) 0.026(3) 0.014(3) C43 0.050(4) 0.027(3) 0.096(6) 0.010(3) 0.030(4) 0.022(3) C44 0.058(5) 0.026(4) 0.149(8) 0.035(4) 0.023(5) 0.025(3) C45 0.062(5) 0.055(5) 0.091(6) 0.044(4) -0.003(4) 0.026(4) C46 0.040(3) 0.039(3) 0.051(4) 0.017(3) 0.005(3) 0.016(3) C47 0.027(2) 0.020(2) 0.019(2) 0.0000(17) 0.0036(18) 0.012(2) C48 0.024(2) 0.022(2) 0.022(2) -0.0009(18) 0.0032(18) 0.009(2) C49 0.042(3) 0.023(3) 0.025(2) 0.0031(19) 0.010(2) 0.013(2) C50 0.061(4) 0.026(3) 0.027(3) 0.011(2) 0.009(3) 0.022(3) C51 0.049(3) 0.042(3) 0.034(3) 0.009(2) 0.007(2) 0.034(3) C52 0.031(3) 0.035(3) 0.028(2) 0.004(2) 0.008(2) 0.022(2) C53 0.018(2) 0.028(2) 0.022(2) 0.0063(18) 0.0042(17) 0.0150(19) C54 0.023(2) 0.032(3) 0.031(3) -0.001(2) 0.0021(19) 0.016(2) C55 0.034(3) 0.047(3) 0.026(3) -0.003(2) 0.003(2) 0.025(3) C56 0.045(3) 0.060(4) 0.029(3) 0.014(3) 0.017(2) 0.039(3) C57 0.033(3) 0.043(3) 0.042(3) 0.017(3) 0.022(2) 0.016(3) C58 0.028(3) 0.028(3) 0.038(3) 0.009(2) 0.013(2) 0.012(2) Pt59 0.01389(8) 0.01469(8) 0.01831(8) 0.00156(6) 0.00392(6) 0.00685(6) As60 0.0180(2) 0.0160(2) 0.0253(2) 0.00141(17) 0.00652(17) 0.00814(18) C61 0.025(2) 0.016(2) 0.031(2) 0.0047(18) 0.0109(19) 0.0103(19) C62 0.022(2) 0.017(2) 0.027(2) -0.0009(18) 0.0076(19) 0.0034(19) As63 0.0155(2) 0.0166(2) 0.0232(2) 0.00265(17) 0.00624(17) 0.00691(18) C64 0.020(2) 0.020(2) 0.026(2) 0.0051(18) 0.0077(18) 0.0114(19) C65 0.030(3) 0.025(3) 0.029(3) 0.009(2) 0.006(2) 0.012(2) C66 0.032(3) 0.029(3) 0.035(3) -0.002(2) 0.000(2) 0.008(2) C67 0.037(3) 0.039(3) 0.028(3) 0.006(2) -0.002(2) 0.017(3) C68 0.048(3) 0.034(3) 0.033(3) 0.017(2) 0.007(2) 0.018(3) C69 0.031(3) 0.025(3) 0.035(3) 0.008(2) 0.006(2) 0.013(2) C70 0.018(2) 0.024(2) 0.024(2) -0.0020(18) 0.0023(17) 0.0102(19) C71 0.027(3) 0.037(3) 0.039(3) 0.010(2) 0.015(2) 0.015(2) C72 0.023(3) 0.040(3) 0.053(3) 0.002(3) 0.017(2) 0.012(2) C73 0.019(2) 0.039(3) 0.043(3) -0.016(2) -0.001(2) 0.015(2) C74 0.027(3) 0.029(3) 0.039(3) -0.005(2) -0.003(2) 0.014(2) C75 0.019(2) 0.024(2) 0.034(3) -0.002(2) 0.0020(19) 0.008(2) C76 0.019(2) 0.017(2) 0.031(2) 0.0003(18) 0.0088(18) 0.0076(19) C77 0.029(3) 0.031(3) 0.030(3) 0.001(2) 0.007(2) 0.015(2) C78 0.028(3) 0.041(3) 0.046(3) 0.008(3) 0.004(2) 0.021(3) C79 0.024(3) 0.029(3) 0.052(3) 0.000(2) 0.010(2) 0.015(2) C80 0.030(3) 0.033(3) 0.042(3) -0.005(2) 0.016(2) 0.013(2) C81 0.023(2) 0.030(3) 0.034(3) 0.001(2) 0.007(2) 0.010(2) C82 0.024(2) 0.024(2) 0.028(2) 0.0007(19) 0.0082(19) 0.009(2) C83 0.028(3) 0.030(3) 0.050(3) -0.008(2) 0.003(2) 0.012(2) C84 0.041(3) 0.039(3) 0.049(4) -0.020(3) 0.002(3) 0.011(3) C85 0.053(4) 0.049(4) 0.048(4) -0.014(3) -0.012(3) 0.018(3) C86 0.101(6) 0.064(5) 0.055(4) -0.020(4) -0.036(4) 0.057(5) C87 0.064(4) 0.046(4) 0.036(3) -0.013(3) -0.018(3) 0.034(3) S88 0.0168(5) 0.0179(5) 0.0153(5) 0.0009(4) 0.0035(4) 0.0091(4) S89 0.0159(5) 0.0165(5) 0.0192(5) 0.0026(4) 0.0047(4) 0.0091(4) B90 0.024(3) 0.025(3) 0.027(3) -0.004(2) 0.004(2) 0.014(2) C91 0.028(2) 0.019(2) 0.028(2) -0.0029(18) 0.0087(19) 0.012(2) C92 0.025(2) 0.022(2) 0.030(2) -0.0045(19) 0.0040(19) 0.010(2) C93 0.028(3) 0.029(3) 0.036(3) -0.004(2) 0.000(2) 0.014(2) C94 0.024(3) 0.024(3) 0.047(3) -0.007(2) 0.007(2) 0.008(2) C95 0.039(3) 0.032(3) 0.039(3) 0.004(2) 0.019(2) 0.019(3) C96 0.035(3) 0.029(3) 0.031(3) 0.000(2) 0.008(2) 0.016(2) C97 0.033(3) 0.045(3) 0.024(2) -0.007(2) 0.002(2) 0.025(3) C98 0.032(3) 0.050(4) 0.029(3) -0.009(2) 0.006(2) 0.005(3) C99 0.035(3) 0.088(6) 0.035(3) -0.027(4) 0.009(3) 0.005(4) C100 0.067(5) 0.130(7) 0.022(3) -0.008(4) -0.002(3) 0.070(5) C101 0.114(7) 0.106(6) 0.032(3) -0.006(4) -0.005(4) 0.092(6) C102 0.092(5) 0.069(5) 0.022(3) -0.008(3) -0.006(3) 0.060(4) C103 0.028(2) 0.024(2) 0.013(2) 0.0023(17) 0.0026(17) 0.014(2) C104 0.024(2) 0.026(2) 0.021(2) 0.0020(18) 0.0021(18) 0.015(2) C105 0.029(3) 0.031(3) 0.025(2) 0.006(2) 0.0085(19) 0.020(2) C106 0.039(3) 0.026(3) 0.022(2) 0.0042(19) 0.010(2) 0.021(2) C107 0.030(3) 0.022(2) 0.023(2) 0.0014(18) 0.0042(19) 0.013(2) C108 0.024(2) 0.027(2) 0.019(2) 0.0035(18) 0.0033(18) 0.013(2) C109 0.017(2) 0.025(3) 0.032(3) -0.003(2) 0.0018(19) 0.009(2) C110 0.028(3) 0.030(3) 0.038(3) 0.006(2) 0.008(2) 0.016(2) C111 0.035(3) 0.038(3) 0.041(3) 0.009(2) 0.014(2) 0.018(3) C112 0.030(3) 0.027(3) 0.051(3) 0.008(2) 0.001(2) 0.010(2) C113 0.031(3) 0.024(3) 0.055(3) -0.005(2) 0.003(2) 0.014(2) C114 0.027(3) 0.028(3) 0.043(3) -0.001(2) 0.008(2) 0.014(2) B115 0.017(2) 0.020(3) 0.023(2) 0.003(2) 0.0029(19) 0.006(2) C116 0.016(2) 0.012(2) 0.027(2) 0.0004(17) 0.0014(17) 0.0003(17) C117 0.025(2) 0.020(2) 0.029(2) -0.0005(19) 0.0016(19) 0.009(2) C118 0.037(3) 0.024(3) 0.023(2) 0.002(2) -0.001(2) 0.004(2) C119 0.026(3) 0.019(3) 0.043(3) 0.003(2) -0.010(2) 0.001(2) C120 0.021(2) 0.023(3) 0.045(3) 0.009(2) 0.002(2) 0.008(2) C121 0.019(2) 0.021(2) 0.037(3) 0.009(2) 0.006(2) 0.006(2) C122 0.023(2) 0.019(2) 0.021(2) 0.0061(17) 0.0058(18) 0.0095(19) C123 0.023(2) 0.026(3) 0.027(2) 0.0060(19) 0.0073(19) 0.009(2) C124 0.033(3) 0.037(3) 0.030(3) 0.011(2) 0.015(2) 0.019(2) C125 0.046(3) 0.031(3) 0.024(2) 0.006(2) 0.012(2) 0.023(3) C126 0.034(3) 0.027(3) 0.024(2) -0.001(2) 0.003(2) 0.011(2) C127 0.024(2) 0.022(2) 0.024(2) 0.0015(18) 0.0056(18) 0.009(2) C128 0.022(2) 0.024(2) 0.0136(19) 0.0003(17) 0.0036(16) 0.0095(19) C129 0.026(3) 0.024(3) 0.029(2) 0.005(2) 0.004(2) 0.009(2) C130 0.025(3) 0.025(3) 0.035(3) 0.006(2) 0.009(2) 0.000(2) C131 0.019(3) 0.043(3) 0.049(3) 0.000(3) 0.014(2) 0.008(2) C132 0.025(3) 0.044(3) 0.048(3) 0.005(3) 0.012(2) 0.020(3) C133 0.025(2) 0.027(3) 0.027(2) 0.0030(19) 0.0106(19) 0.012(2) C134 0.017(2) 0.016(2) 0.031(2) 0.0019(18) 0.0016(18) 0.0051(18) C135 0.033(3) 0.032(3) 0.042(3) 0.010(2) 0.012(2) 0.015(2) C136 0.044(4) 0.036(3) 0.062(4) 0.026(3) 0.018(3) 0.018(3) C137 0.033(3) 0.017(3) 0.079(5) 0.003(3) -0.006(3) 0.008(2) C138 0.051(4) 0.027(3) 0.052(4) -0.013(3) -0.009(3) 0.018(3) C139 0.043(3) 0.028(3) 0.032(3) -0.001(2) -0.001(2) 0.016(3) S140 0.0447(9) 0.0506(9) 0.0430(8) 0.0019(7) 0.0113(7) 0.0274(8) O141 0.051(3) 0.086(4) 0.055(3) -0.019(3) 0.011(2) 0.031(3) C142 0.045(4) 0.036(3) 0.076(5) 0.009(3) 0.024(3) 0.018(3) C143 0.045(4) 0.056(4) 0.068(5) -0.021(4) 0.023(3) 0.001(3) S144 0.200(4) 0.223(4) 0.0765(17) 0.063(2) 0.060(2) 0.182(4) O145 0.197(8) 0.245(9) 0.080(4) 0.065(5) 0.051(5) 0.200(8) C146 0.075(6) 0.102(8) 0.151(10) 0.055(7) 0.044(6) 0.059(6) C147 0.32(2) 0.281(19) 0.110(9) 0.098(11) 0.059(11) 0.262(18) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 S89 2.3351(11) . ? Pt1 As2 2.3510(6) . ? Pt1 As5 2.3596(6) . ? Pt1 S88 2.3653(11) . ? Pt1 Pt30 3.0485(5) . ? Pt1 Pt59 3.1677(5) . ? As2 C24 1.919(4) . ? As2 C18 1.922(5) . ? As2 C3 1.948(4) . ? C3 C4 1.524(6) . ? C3 H3A 0.97 . ? C3 H3B 0.97 . ? C4 As5 1.952(5) . ? C4 H4A 0.97 . ? C4 H4B 0.97 . ? As5 C6 1.922(4) . ? As5 C12 1.940(5) . ? C6 C7 1.372(7) . ? C6 C11 1.386(7) . ? C7 C8 1.391(8) . ? C7 H7 0.93 . ? C8 C9 1.358(9) . ? C8 H8 0.93 . ? C9 C10 1.364(9) . ? C9 H9 0.93 . ? C10 C11 1.408(7) . ? C10 H10 0.93 . ? C11 H11 0.93 . ? C12 C13 1.372(7) . ? C12 C17 1.387(7) . ? C13 C14 1.391(7) . ? C13 H13 0.93 . ? C14 C15 1.375(7) . ? C14 H14 0.93 . ? C15 C16 1.375(8) . ? C15 H15 0.93 . ? C16 C17 1.389(7) . ? C16 H16 0.93 . ? C17 H17 0.93 . ? C18 C19 1.389(6) . ? C18 C23 1.389(6) . ? C19 C20 1.376(7) . ? C19 H19 0.93 . ? C20 C21 1.386(7) . ? C20 H20 0.93 . ? C21 C22 1.381(7) . ? C21 H21 0.93 . ? C22 C23 1.370(7) . ? C22 H22 0.93 . ? C23 H23 0.93 . ? C24 C29 1.380(7) . ? C24 C25 1.391(7) . ? C25 C26 1.388(7) . ? C25 H25 0.93 . ? C26 C27 1.381(8) . ? C26 H26 0.93 . ? C27 C28 1.358(8) . ? C27 H27 0.93 . ? C28 C29 1.397(7) . ? C28 H28 0.93 . ? C29 H29 0.93 . ? Pt30 S89 2.3432(11) . ? Pt30 As31 2.3500(7) . ? Pt30 S88 2.3599(12) . ? Pt30 As34 2.3610(6) . ? Pt30 Pt59 3.0615(5) . ? As31 C53 1.930(4) . ? As31 C47 1.936(5) . ? As31 C32 1.944(4) . ? C32 C33 1.528(6) . ? C32 H32A 0.97 . ? C32 H32B 0.97 . ? C33 As34 1.959(4) . ? C33 H33A 0.97 . ? C33 H33B 0.97 . ? As34 C35 1.927(5) . ? As34 C41 1.932(5) . ? C35 C40 1.389(6) . ? C35 C36 1.394(7) . ? C36 C37 1.380(7) . ? C36 H36 0.93 . ? C37 C38 1.376(8) . ? C37 H37 0.93 . ? C38 C39 1.385(7) . ? C38 H38 0.93 . ? C39 C40 1.387(7) . ? C39 H39 0.93 . ? C40 H40 0.93 . ? C41 C46 1.363(8) . ? C41 C42 1.393(7) . ? C42 C43 1.384(8) . ? C42 H42 0.93 . ? C43 C44 1.342(11) . ? C43 H43 0.93 . ? C44 C45 1.390(11) . ? C44 H44 0.93 . ? C45 C46 1.405(8) . ? C45 H45 0.93 . ? C46 H46 0.93 . ? C47 C48 1.386(6) . ? C47 C52 1.394(6) . ? C48 C49 1.392(7) . ? C48 H48 0.93 . ? C49 C50 1.376(7) . ? C49 H49 0.93 . ? C50 C51 1.383(8) . ? C50 H50 0.93 . ? C51 C52 1.393(7) . ? C51 H51 0.93 . ? C52 H52 0.93 . ? C53 C54 1.380(6) . ? C53 C58 1.388(6) . ? C54 C55 1.388(7) . ? C54 H54 0.93 . ? C55 C56 1.379(8) . ? C55 H55 0.93 . ? C56 C57 1.374(8) . ? C56 H56 0.93 . ? C57 C58 1.391(7) . ? C57 H57 0.93 . ? C58 H58 0.93 . ? Pt59 S89 2.3265(11) . ? Pt59 As60 2.3548(6) . ? Pt59 As63 2.3631(6) . ? Pt59 S88 2.3660(11) . ? As60 C76 1.922(4) . ? As60 C82 1.929(5) . ? As60 C61 1.944(4) . ? C61 C62 1.517(6) . ? C61 H61A 0.97 . ? C61 H61B 0.97 . ? C62 As63 1.953(4) . ? C62 H62A 0.97 . ? C62 H62B 0.97 . ? As63 C70 1.919(4) . ? As63 C64 1.938(4) . ? C64 C69 1.382(6) . ? C64 C65 1.398(6) . ? C65 C66 1.382(7) . ? C65 H65 0.93 . ? C66 C67 1.382(7) . ? C66 H66 0.93 . ? C67 C68 1.379(8) . ? C67 H67 0.93 . ? C68 C69 1.393(7) . ? C68 H68 0.93 . ? C69 H69 0.93 . ? C70 C75 1.389(7) . ? C70 C71 1.393(7) . ? C71 C72 1.388(7) . ? C71 H71 0.93 . ? C72 C73 1.381(8) . ? C72 H72 0.93 . ? C73 C74 1.375(7) . ? C73 H73 0.93 . ? C74 C75 1.380(7) . ? C74 H74 0.93 . ? C75 H75 0.93 . ? C76 C81 1.379(6) . ? C76 C77 1.393(7) . ? C77 C78 1.385(7) . ? C77 H77 0.93 . ? C78 C79 1.381(8) . ? C78 H78 0.93 . ? C79 C80 1.375(8) . ? C79 H79 0.93 . ? C80 C81 1.393(7) . ? C80 H80 0.93 . ? C81 H81 0.93 . ? C82 C87 1.379(7) . ? C82 C83 1.384(7) . ? C83 C84 1.382(7) . ? C83 H83 0.93 . ? C84 C85 1.372(9) . ? C84 H84 0.93 . ? C85 C86 1.376(9) . ? C85 H85 0.93 . ? C86 C87 1.376(8) . ? C86 H86 0.93 . ? C87 H87 0.93 . ? B90 C103 1.641(7) . ? B90 C109 1.649(8) . ? B90 C91 1.656(7) . ? B90 C97 1.663(7) . ? C91 C96 1.398(7) . ? C91 C92 1.403(7) . ? C92 C93 1.386(7) . ? C92 H92 0.93 . ? C93 C94 1.378(7) . ? C93 H93 0.93 . ? C94 C95 1.369(7) . ? C94 H94 0.93 . ? C95 C96 1.408(7) . ? C95 H95 0.93 . ? C96 H96 0.93 . ? C97 C98 1.372(7) . ? C97 C102 1.388(8) . ? C98 C99 1.405(9) . ? C98 H98 0.93 . ? C99 C100 1.349(11) . ? C99 H99 0.93 . ? C100 C101 1.391(11) . ? C100 H100 0.93 . ? C101 C102 1.387(8) . ? C101 H101 0.93 . ? C102 H102 0.93 . ? C103 C108 1.399(6) . ? C103 C104 1.405(6) . ? C104 C105 1.387(6) . ? C104 H104 0.93 . ? C105 C106 1.392(7) . ? C105 H105 0.93 . ? C106 C107 1.385(7) . ? C106 H106 0.93 . ? C107 C108 1.399(6) . ? C107 H107 0.93 . ? C108 H108 0.93 . ? C109 C110 1.395(7) . ? C109 C114 1.403(7) . ? C110 C111 1.399(7) . ? C110 H110 0.93 . ? C111 C112 1.380(7) . ? C111 H111 0.93 . ? C112 C113 1.378(8) . ? C112 H112 0.93 . ? C113 C114 1.389(7) . ? C113 H113 0.93 . ? C114 H114 0.93 . ? B115 C122 1.638(7) . ? B115 C128 1.648(7) . ? B115 C134 1.655(7) . ? B115 C116 1.660(7) . ? C116 C117 1.408(6) . ? C116 C121 1.409(6) . ? C117 C118 1.385(7) . ? C117 H117 0.93 . ? C118 C119 1.382(8) . ? C118 H118 0.93 . ? C119 C120 1.371(8) . ? C119 H119 0.93 . ? C120 C121 1.384(7) . ? C120 H120 0.93 . ? C121 H121 0.93 . ? C122 C127 1.401(6) . ? C122 C123 1.405(6) . ? C123 C124 1.391(7) . ? C123 H123 0.93 . ? C124 C125 1.385(7) . ? C124 H124 0.93 . ? C125 C126 1.385(7) . ? C125 H125 0.93 . ? C126 C127 1.388(6) . ? C126 H126 0.93 . ? C127 H127 0.93 . ? C128 C129 1.400(6) . ? C128 C133 1.404(6) . ? C129 C130 1.384(7) . ? C129 H129 0.93 . ? C130 C131 1.382(8) . ? C130 H130 0.93 . ? C131 C132 1.376(8) . ? C131 H131 0.93 . ? C132 C133 1.391(7) . ? C132 H132 0.93 . ? C133 H133 0.93 . ? C134 C135 1.395(7) . ? C134 C139 1.397(7) . ? C135 C136 1.397(8) . ? C135 H135 0.93 . ? C136 C137 1.376(9) . ? C136 H136 0.93 . ? C137 C138 1.370(9) . ? C137 H137 0.93 . ? C138 C139 1.391(7) . ? C138 H138 0.93 . ? C139 H139 0.93 . ? S140 O141 1.492(4) . ? S140 C142 1.769(6) . ? S140 C143 1.785(7) . ? C142 H14A 0.96 . ? C142 H14B 0.96 . ? C142 H14C 0.96 . ? C143 H14D 0.96 . ? C143 H14E 0.96 . ? C143 H14F 0.96 . ? S144 O145 1.526(7) . ? S144 C147 1.716(10) . ? S144 C146 1.756(10) . ? C146 H14G 0.96 . ? C146 H14H 0.96 . ? C146 H14I 0.96 . ? C147 H14J 0.96 . ? C147 H14K 0.96 . ? C147 H14L 0.96 . ? 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 S89 Pt1 As2 93.04(3) . . ? S89 Pt1 As5 175.78(3) . . ? As2 Pt1 As5 84.592(18) . . ? S89 Pt1 S88 80.96(4) . . ? As2 Pt1 S88 173.24(3) . . ? As5 Pt1 S88 101.58(3) . . ? S89 Pt1 Pt30 49.45(3) . . ? As2 Pt1 Pt30 123.718(19) . . ? As5 Pt1 Pt30 134.714(14) . . ? S88 Pt1 Pt30 49.75(3) . . ? S89 Pt1 Pt59 47.08(3) . . ? As2 Pt1 Pt59 128.988(15) . . ? As5 Pt1 Pt59 132.656(16) . . ? S88 Pt1 Pt59 47.98(3) . . ? Pt30 Pt1 Pt59 58.974(10) . . ? C24 As2 C18 106.26(19) . . ? C24 As2 C3 111.74(19) . . ? C18 As2 C3 104.1(2) . . ? C24 As2 Pt1 114.66(14) . . ? C18 As2 Pt1 111.07(13) . . ? C3 As2 Pt1 108.48(13) . . ? C4 C3 As2 106.7(3) . . ? C4 C3 H3A 110.4 . . ? As2 C3 H3A 110.4 . . ? C4 C3 H3B 110.4 . . ? As2 C3 H3B 110.4 . . ? H3A C3 H3B 108.6 . . ? C3 C4 As5 108.2(3) . . ? C3 C4 H4A 110.1 . . ? As5 C4 H4A 110.1 . . ? C3 C4 H4B 110.1 . . ? As5 C4 H4B 110.1 . . ? H4A C4 H4B 108.4 . . ? C6 As5 C12 110.2(2) . . ? C6 As5 C4 106.7(2) . . ? C12 As5 C4 101.7(2) . . ? C6 As5 Pt1 120.30(14) . . ? C12 As5 Pt1 109.04(14) . . ? C4 As5 Pt1 107.21(13) . . ? C7 C6 C11 119.2(5) . . ? C7 C6 As5 119.1(4) . . ? C11 C6 As5 121.2(4) . . ? C6 C7 C8 120.2(5) . . ? C6 C7 H7 119.9 . . ? C8 C7 H7 119.9 . . ? C9 C8 C7 120.6(6) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? C8 C9 C10 120.6(5) . . ? C8 C9 H9 119.7 . . ? C10 C9 H9 119.7 . . ? C9 C10 C11 119.5(6) . . ? C9 C10 H10 120.3 . . ? C11 C10 H10 120.3 . . ? C6 C11 C10 119.9(5) . . ? C6 C11 H11 120 . . ? C10 C11 H11 120 . . ? C13 C12 C17 120.0(5) . . ? C13 C12 As5 117.9(4) . . ? C17 C12 As5 121.4(4) . . ? C12 C13 C14 120.0(5) . . ? C12 C13 H13 120 . . ? C14 C13 H13 120 . . ? C15 C14 C13 120.1(5) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C16 C15 C14 119.9(5) . . ? C16 C15 H15 120.1 . . ? C14 C15 H15 120.1 . . ? C15 C16 C17 120.4(5) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C12 C17 C16 119.5(5) . . ? C12 C17 H17 120.2 . . ? C16 C17 H17 120.2 . . ? C19 C18 C23 118.7(4) . . ? C19 C18 As2 118.9(3) . . ? C23 C18 As2 122.3(4) . . ? C20 C19 C18 120.7(5) . . ? C20 C19 H19 119.7 . . ? C18 C19 H19 119.7 . . ? C19 C20 C21 119.7(5) . . ? C19 C20 H20 120.2 . . ? C21 C20 H20 120.2 . . ? C22 C21 C20 120.2(5) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C23 C22 C21 119.8(5) . . ? C23 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C22 C23 C18 121.0(5) . . ? C22 C23 H23 119.5 . . ? C18 C23 H23 119.5 . . ? C29 C24 C25 120.2(4) . . ? C29 C24 As2 121.9(4) . . ? C25 C24 As2 117.2(3) . . ? C26 C25 C24 119.9(5) . . ? C26 C25 H25 120.1 . . ? C24 C25 H25 120.1 . . ? C27 C26 C25 119.7(5) . . ? C27 C26 H26 120.2 . . ? C25 C26 H26 120.2 . . ? C28 C27 C26 120.2(5) . . ? C28 C27 H27 119.9 . . ? C26 C27 H27 119.9 . . ? C27 C28 C29 121.2(5) . . ? C27 C28 H28 119.4 . . ? C29 C28 H28 119.4 . . ? C24 C29 C28 118.7(5) . . ? C24 C29 H29 120.6 . . ? C28 C29 H29 120.6 . . ? S89 Pt30 As31 95.10(3) . . ? S89 Pt30 S88 80.91(3) . . ? As31 Pt30 S88 170.73(3) . . ? S89 Pt30 As34 173.60(3) . . ? As31 Pt30 As34 85.675(17) . . ? S88 Pt30 As34 99.23(3) . . ? S89 Pt30 Pt1 49.22(3) . . ? As31 Pt30 Pt1 132.389(14) . . ? S88 Pt30 Pt1 49.90(3) . . ? As34 Pt30 Pt1 126.348(16) . . ? S89 Pt30 Pt59 48.80(3) . . ? As31 Pt30 Pt59 121.659(18) . . ? S88 Pt30 Pt59 49.71(3) . . ? As34 Pt30 Pt59 135.533(15) . . ? Pt1 Pt30 Pt59 62.455(10) . . ? C53 As31 C47 104.82(18) . . ? C53 As31 C32 106.84(19) . . ? C47 As31 C32 105.08(19) . . ? C53 As31 Pt30 122.34(13) . . ? C47 As31 Pt30 108.46(14) . . ? C32 As31 Pt30 108.06(14) . . ? C33 C32 As31 109.2(3) . . ? C33 C32 H32A 109.8 . . ? As31 C32 H32A 109.8 . . ? C33 C32 H32B 109.8 . . ? As31 C32 H32B 109.8 . . ? H32A C32 H32B 108.3 . . ? C32 C33 As34 110.4(3) . . ? C32 C33 H33A 109.6 . . ? As34 C33 H33A 109.6 . . ? C32 C33 H33B 109.6 . . ? As34 C33 H33B 109.6 . . ? H33A C33 H33B 108.1 . . ? C35 As34 C41 102.6(2) . . ? C35 As34 C33 105.1(2) . . ? C41 As34 C33 104.4(2) . . ? C35 As34 Pt30 122.15(14) . . ? C41 As34 Pt30 113.02(16) . . ? C33 As34 Pt30 107.98(13) . . ? C40 C35 C36 119.5(4) . . ? C40 C35 As34 118.4(3) . . ? C36 C35 As34 122.1(4) . . ? C37 C36 C35 119.9(5) . . ? C37 C36 H36 120 . . ? C35 C36 H36 120 . . ? C38 C37 C36 120.4(5) . . ? C38 C37 H37 119.8 . . ? C36 C37 H37 119.8 . . ? C37 C38 C39 120.4(5) . . ? C37 C38 H38 119.8 . . ? C39 C38 H38 119.8 . . ? C38 C39 C40 119.6(5) . . ? C38 C39 H39 120.2 . . ? C40 C39 H39 120.2 . . ? C39 C40 C35 120.2(5) . . ? C39 C40 H40 119.9 . . ? C35 C40 H40 119.9 . . ? C46 C41 C42 120.3(5) . . ? C46 C41 As34 120.3(4) . . ? C42 C41 As34 119.4(4) . . ? C43 C42 C41 119.1(6) . . ? C43 C42 H42 120.4 . . ? C41 C42 H42 120.4 . . ? C44 C43 C42 121.1(7) . . ? C44 C43 H43 119.5 . . ? C42 C43 H43 119.5 . . ? C43 C44 C45 120.7(6) . . ? C43 C44 H44 119.6 . . ? C45 C44 H44 119.6 . . ? C44 C45 C46 118.8(7) . . ? C44 C45 H45 120.6 . . ? C46 C45 H45 120.6 . . ? C41 C46 C45 119.9(6) . . ? C41 C46 H46 120 . . ? C45 C46 H46 120 . . ? C48 C47 C52 120.5(4) . . ? C48 C47 As31 119.3(3) . . ? C52 C47 As31 120.2(4) . . ? C47 C48 C49 120.2(5) . . ? C47 C48 H48 119.9 . . ? C49 C48 H48 119.9 . . ? C50 C49 C48 119.2(5) . . ? C50 C49 H49 120.4 . . ? C48 C49 H49 120.4 . . ? C49 C50 C51 121.0(5) . . ? C49 C50 H50 119.5 . . ? C51 C50 H50 119.5 . . ? C50 C51 C52 120.3(5) . . ? C50 C51 H51 119.9 . . ? C52 C51 H51 119.9 . . ? C47 C52 C51 118.8(5) . . ? C47 C52 H52 120.6 . . ? C51 C52 H52 120.6 . . ? C54 C53 C58 119.8(4) . . ? C54 C53 As31 119.8(4) . . ? C58 C53 As31 120.4(4) . . ? C53 C54 C55 120.2(5) . . ? C53 C54 H54 119.9 . . ? C55 C54 H54 119.9 . . ? C56 C55 C54 120.0(5) . . ? C56 C55 H55 120 . . ? C54 C55 H55 120 . . ? C57 C56 C55 119.9(5) . . ? C57 C56 H56 120 . . ? C55 C56 H56 120 . . ? C56 C57 C58 120.6(5) . . ? C56 C57 H57 119.7 . . ? C58 C57 H57 119.7 . . ? C53 C58 C57 119.5(5) . . ? C53 C58 H58 120.3 . . ? C57 C58 H58 120.3 . . ? S89 Pt59 As60 92.95(3) . . ? S89 Pt59 As63 170.71(3) . . ? As60 Pt59 As63 85.125(19) . . ? S89 Pt59 S88 81.12(4) . . ? As60 Pt59 S88 172.68(3) . . ? As63 Pt59 S88 101.41(3) . . ? S89 Pt59 Pt30 49.27(3) . . ? As60 Pt59 Pt30 128.686(17) . . ? As63 Pt59 Pt30 126.132(16) . . ? S88 Pt59 Pt30 49.54(3) . . ? S89 Pt59 Pt1 47.31(3) . . ? As60 Pt59 Pt1 124.719(18) . . ? As63 Pt59 Pt1 140.081(14) . . ? S88 Pt59 Pt1 47.96(3) . . ? Pt30 Pt59 Pt1 58.571(11) . . ? C76 As60 C82 106.82(19) . . ? C76 As60 C61 106.42(19) . . ? C82 As60 C61 100.8(2) . . ? C76 As60 Pt59 118.87(13) . . ? C82 As60 Pt59 114.84(15) . . ? C61 As60 Pt59 107.28(13) . . ? C62 C61 As60 107.8(3) . . ? C62 C61 H61A 110.2 . . ? As60 C61 H61A 110.2 . . ? C62 C61 H61B 110.2 . . ? As60 C61 H61B 110.2 . . ? H61A C61 H61B 108.5 . . ? C61 C62 As63 109.5(3) . . ? C61 C62 H62A 109.8 . . ? As63 C62 H62A 109.8 . . ? C61 C62 H62B 109.8 . . ? As63 C62 H62B 109.8 . . ? H62A C62 H62B 108.2 . . ? C70 As63 C64 104.97(18) . . ? C70 As63 C62 105.24(19) . . ? C64 As63 C62 103.77(19) . . ? C70 As63 Pt59 120.89(14) . . ? C64 As63 Pt59 112.85(13) . . ? C62 As63 Pt59 107.63(13) . . ? C69 C64 C65 119.2(4) . . ? C69 C64 As63 122.7(4) . . ? C65 C64 As63 118.2(3) . . ? C66 C65 C64 120.4(5) . . ? C66 C65 H65 119.8 . . ? C64 C65 H65 119.8 . . ? C65 C66 C67 120.4(5) . . ? C65 C66 H66 119.8 . . ? C67 C66 H66 119.8 . . ? C68 C67 C66 119.4(5) . . ? C68 C67 H67 120.3 . . ? C66 C67 H67 120.3 . . ? C67 C68 C69 120.7(5) . . ? C67 C68 H68 119.6 . . ? C69 C68 H68 119.6 . . ? C64 C69 C68 119.9(5) . . ? C64 C69 H69 120 . . ? C68 C69 H69 120 . . ? C75 C70 C71 120.1(4) . . ? C75 C70 As63 119.2(3) . . ? C71 C70 As63 120.7(4) . . ? C72 C71 C70 119.4(5) . . ? C72 C71 H71 120.3 . . ? C70 C71 H71 120.3 . . ? C73 C72 C71 120.1(5) . . ? C73 C72 H72 119.9 . . ? C71 C72 H72 119.9 . . ? C74 C73 C72 120.3(5) . . ? C74 C73 H73 119.8 . . ? C72 C73 H73 119.8 . . ? C73 C74 C75 120.3(5) . . ? C73 C74 H74 119.9 . . ? C75 C74 H74 119.9 . . ? C74 C75 C70 119.8(5) . . ? C74 C75 H75 120.1 . . ? C70 C75 H75 120.1 . . ? C81 C76 C77 119.8(4) . . ? C81 C76 As60 121.9(4) . . ? C77 C76 As60 118.2(3) . . ? C78 C77 C76 119.8(5) . . ? C78 C77 H77 120.1 . . ? C76 C77 H77 120.1 . . ? C79 C78 C77 120.1(5) . . ? C79 C78 H78 120 . . ? C77 C78 H78 120 . . ? C80 C79 C78 120.3(5) . . ? C80 C79 H79 119.9 . . ? C78 C79 H79 119.9 . . ? C79 C80 C81 120.0(5) . . ? C79 C80 H80 120 . . ? C81 C80 H80 120 . . ? C76 C81 C80 120.0(5) . . ? C76 C81 H81 120 . . ? C80 C81 H81 120 . . ? C87 C82 C83 118.9(5) . . ? C87 C82 As60 120.5(4) . . ? C83 C82 As60 120.4(4) . . ? C84 C83 C82 120.3(5) . . ? C84 C83 H83 119.9 . . ? C82 C83 H83 119.9 . . ? C85 C84 C83 120.0(6) . . ? C85 C84 H84 120 . . ? C83 C84 H84 120 . . ? C84 C85 C86 120.2(6) . . ? C84 C85 H85 119.9 . . ? C86 C85 H85 119.9 . . ? C85 C86 C87 119.7(6) . . ? C85 C86 H86 120.1 . . ? C87 C86 H86 120.1 . . ? C86 C87 C82 120.9(6) . . ? C86 C87 H87 119.5 . . ? C82 C87 H87 119.5 . . ? Pt30 S88 Pt1 80.35(3) . . ? Pt30 S88 Pt59 80.75(3) . . ? Pt1 S88 Pt59 84.06(3) . . ? Pt59 S89 Pt1 85.61(4) . . ? Pt59 S89 Pt30 81.93(3) . . ? Pt1 S89 Pt30 81.33(3) . . ? C103 B90 C109 111.4(4) . . ? C103 B90 C91 111.7(4) . . ? C109 B90 C91 106.7(4) . . ? C103 B90 C97 105.9(4) . . ? C109 B90 C97 110.8(4) . . ? C91 B90 C97 110.5(4) . . ? C96 C91 C92 115.1(4) . . ? C96 C91 B90 125.4(4) . . ? C92 C91 B90 119.4(4) . . ? C93 C92 C91 123.0(5) . . ? C93 C92 H92 118.5 . . ? C91 C92 H92 118.5 . . ? C94 C93 C92 120.1(5) . . ? C94 C93 H93 120 . . ? C92 C93 H93 120 . . ? C95 C94 C93 119.4(5) . . ? C95 C94 H94 120.3 . . ? C93 C94 H94 120.3 . . ? C94 C95 C96 120.1(5) . . ? C94 C95 H95 119.9 . . ? C96 C95 H95 119.9 . . ? C91 C96 C95 122.3(5) . . ? C91 C96 H96 118.9 . . ? C95 C96 H96 118.9 . . ? C98 C97 C102 115.1(5) . . ? C98 C97 B90 125.8(5) . . ? C102 C97 B90 119.1(5) . . ? C97 C98 C99 122.3(6) . . ? C97 C98 H98 118.8 . . ? C99 C98 H98 118.8 . . ? C100 C99 C98 121.2(6) . . ? C100 C99 H99 119.4 . . ? C98 C99 H99 119.4 . . ? C99 C100 C101 118.4(6) . . ? C99 C100 H100 120.8 . . ? C101 C100 H100 120.8 . . ? C102 C101 C100 119.3(7) . . ? C102 C101 H101 120.4 . . ? C100 C101 H101 120.4 . . ? C101 C102 C97 123.6(7) . . ? C101 C102 H102 118.2 . . ? C97 C102 H102 118.2 . . ? C108 C103 C104 115.1(4) . . ? C108 C103 B90 124.3(4) . . ? C104 C103 B90 120.6(4) . . ? C105 C104 C103 123.2(4) . . ? C105 C104 H104 118.4 . . ? C103 C104 H104 118.4 . . ? C104 C105 C106 119.7(4) . . ? C104 C105 H105 120.2 . . ? C106 C105 H105 120.2 . . ? C107 C106 C105 119.4(4) . . ? C107 C106 H106 120.3 . . ? C105 C106 H106 120.3 . . ? C106 C107 C108 119.6(4) . . ? C106 C107 H107 120.2 . . ? C108 C107 H107 120.2 . . ? C107 C108 C103 123.1(4) . . ? C107 C108 H108 118.5 . . ? C103 C108 H108 118.5 . . ? C110 C109 C114 115.2(5) . . ? C110 C109 B90 126.3(4) . . ? C114 C109 B90 118.5(4) . . ? C109 C110 C111 122.0(5) . . ? C109 C110 H110 119 . . ? C111 C110 H110 119 . . ? C112 C111 C110 121.2(5) . . ? C112 C111 H111 119.4 . . ? C110 C111 H111 119.4 . . ? C113 C112 C111 118.1(5) . . ? C113 C112 H112 121 . . ? C111 C112 H112 121 . . ? C112 C113 C114 120.7(5) . . ? C112 C113 H113 119.7 . . ? C114 C113 H113 119.7 . . ? C113 C114 C109 122.8(5) . . ? C113 C114 H114 118.6 . . ? C109 C114 H114 118.6 . . ? C122 B115 C128 110.2(4) . . ? C122 B115 C134 110.8(4) . . ? C128 B115 C134 108.0(4) . . ? C122 B115 C116 108.9(4) . . ? C128 B115 C116 108.3(4) . . ? C134 B115 C116 110.7(4) . . ? C117 C116 C121 113.9(4) . . ? C117 C116 B115 121.8(4) . . ? C121 C116 B115 124.3(4) . . ? C118 C117 C116 123.3(5) . . ? C118 C117 H117 118.3 . . ? C116 C117 H117 118.3 . . ? C119 C118 C117 119.9(5) . . ? C119 C118 H118 120 . . ? C117 C118 H118 120 . . ? C120 C119 C118 119.2(5) . . ? C120 C119 H119 120.4 . . ? C118 C119 H119 120.4 . . ? C119 C120 C121 120.2(5) . . ? C119 C120 H120 119.9 . . ? C121 C120 H120 119.9 . . ? C120 C121 C116 123.3(5) . . ? C120 C121 H121 118.3 . . ? C116 C121 H121 118.3 . . ? C127 C122 C123 114.1(4) . . ? C127 C122 B115 124.8(4) . . ? C123 C122 B115 121.1(4) . . ? C124 C123 C122 123.7(5) . . ? C124 C123 H123 118.1 . . ? C122 C123 H123 118.1 . . ? C125 C124 C123 119.6(5) . . ? C125 C124 H124 120.2 . . ? C123 C124 H124 120.2 . . ? C124 C125 C126 118.9(5) . . ? C124 C125 H125 120.6 . . ? C126 C125 H125 120.6 . . ? C125 C126 C127 120.2(5) . . ? C125 C126 H126 119.9 . . ? C127 C126 H126 119.9 . . ? C126 C127 C122 123.4(5) . . ? C126 C127 H127 118.3 . . ? C122 C127 H127 118.3 . . ? C129 C128 C133 115.0(4) . . ? C129 C128 B115 121.1(4) . . ? C133 C128 B115 123.8(4) . . ? C130 C129 C128 122.8(5) . . ? C130 C129 H129 118.6 . . ? C128 C129 H129 118.6 . . ? C131 C130 C129 120.4(5) . . ? C131 C130 H130 119.8 . . ? C129 C130 H130 119.8 . . ? C132 C131 C130 119.0(5) . . ? C132 C131 H131 120.5 . . ? C130 C131 H131 120.5 . . ? C131 C132 C133 120.1(5) . . ? C131 C132 H132 119.9 . . ? C133 C132 H132 119.9 . . ? C132 C133 C128 122.7(5) . . ? C132 C133 H133 118.6 . . ? C128 C133 H133 118.6 . . ? C135 C134 C139 114.7(4) . . ? C135 C134 B115 123.1(4) . . ? C139 C134 B115 121.9(4) . . ? C134 C135 C136 122.6(5) . . ? C134 C135 H135 118.7 . . ? C136 C135 H135 118.7 . . ? C137 C136 C135 120.7(6) . . ? C137 C136 H136 119.7 . . ? C135 C136 H136 119.7 . . ? C138 C137 C136 118.3(5) . . ? C138 C137 H137 120.9 . . ? C136 C137 H137 120.9 . . ? C137 C138 C139 120.8(6) . . ? C137 C138 H138 119.6 . . ? C139 C138 H138 119.6 . . ? C138 C139 C134 122.9(5) . . ? C138 C139 H139 118.6 . . ? C134 C139 H139 118.6 . . ? O141 S140 C142 106.8(3) . . ? O141 S140 C143 105.9(3) . . ? C142 S140 C143 96.7(3) . . ? S140 C142 H14A 109.5 . . ? S140 C142 H14B 109.5 . . ? H14A C142 H14B 109.5 . . ? S140 C142 H14C 109.5 . . ? H14A C142 H14C 109.5 . . ? H14B C142 H14C 109.5 . . ? S140 C143 H14D 109.5 . . ? S140 C143 H14E 109.5 . . ? H14D C143 H14E 109.5 . . ? S140 C143 H14F 109.5 . . ? H14D C143 H14F 109.5 . . ? H14E C143 H14F 109.5 . . ? O145 S144 C147 109.4(6) . . ? O145 S144 C146 109.5(5) . . ? C147 S144 C146 97.6(7) . . ? S144 C146 H14G 109.5 . . ? S144 C146 H14H 109.5 . . ? H14G C146 H14H 109.5 . . ? S144 C146 H14I 109.5 . . ? H14G C146 H14I 109.5 . . ? H14H C146 H14I 109.5 . . ? S144 C147 H14J 109.5 . . ? S144 C147 H14K 109.5 . . ? H14J C147 H14K 109.5 . . ? S144 C147 H14L 109.5 . . ? H14J C147 H14L 109.5 . . ? H14K C147 H14L 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S89 Pt1 As2 C24 -38.71(15) . . . . ? As5 Pt1 As2 C24 137.78(15) . . . . ? S88 Pt1 As2 C24 -66.1(3) . . . . ? Pt30 Pt1 As2 C24 -80.36(15) . . . . ? Pt59 Pt1 As2 C24 -5.26(15) . . . . ? S89 Pt1 As2 C18 81.76(14) . . . . ? As5 Pt1 As2 C18 -101.75(14) . . . . ? S88 Pt1 As2 C18 54.4(3) . . . . ? Pt30 Pt1 As2 C18 40.11(14) . . . . ? Pt59 Pt1 As2 C18 115.21(14) . . . . ? S89 Pt1 As2 C3 -164.39(16) . . . . ? As5 Pt1 As2 C3 12.10(16) . . . . ? S88 Pt1 As2 C3 168.2(3) . . . . ? Pt30 Pt1 As2 C3 153.96(16) . . . . ? Pt59 Pt1 As2 C3 -130.94(16) . . . . ? C24 As2 C3 C4 -169.8(3) . . . . ? C18 As2 C3 C4 75.9(3) . . . . ? Pt1 As2 C3 C4 -42.5(3) . . . . ? As2 C3 C4 As5 53.5(4) . . . . ? C3 C4 As5 C6 -173.9(3) . . . . ? C3 C4 As5 C12 70.6(3) . . . . ? C3 C4 As5 Pt1 -43.8(3) . . . . ? S89 Pt1 As5 C6 -169.0(4) . . . . ? As2 Pt1 As5 C6 134.93(17) . . . . ? S88 Pt1 As5 C6 -42.28(17) . . . . ? Pt30 Pt1 As5 C6 1.23(17) . . . . ? Pt59 Pt1 As5 C6 -84.52(17) . . . . ? S89 Pt1 As5 C12 -40.4(4) . . . . ? As2 Pt1 As5 C12 -96.41(15) . . . . ? S88 Pt1 As5 C12 86.38(15) . . . . ? Pt30 Pt1 As5 C12 129.89(14) . . . . ? Pt59 Pt1 As5 C12 44.13(15) . . . . ? S89 Pt1 As5 C4 69.0(4) . . . . ? As2 Pt1 As5 C4 12.95(15) . . . . ? S88 Pt1 As5 C4 -164.26(15) . . . . ? Pt30 Pt1 As5 C4 -120.76(15) . . . . ? Pt59 Pt1 As5 C4 153.49(15) . . . . ? C12 As5 C6 C7 -74.5(5) . . . . ? C4 As5 C6 C7 175.9(4) . . . . ? Pt1 As5 C6 C7 53.6(5) . . . . ? C12 As5 C6 C11 112.5(4) . . . . ? C4 As5 C6 C11 2.8(5) . . . . ? Pt1 As5 C6 C11 -119.4(4) . . . . ? C11 C6 C7 C8 -0.3(8) . . . . ? As5 C6 C7 C8 -173.5(5) . . . . ? C6 C7 C8 C9 -0.6(10) . . . . ? C7 C8 C9 C10 1.5(10) . . . . ? C8 C9 C10 C11 -1.5(10) . . . . ? C7 C6 C11 C10 0.3(8) . . . . ? As5 C6 C11 C10 173.3(4) . . . . ? C9 C10 C11 C6 0.6(9) . . . . ? C6 As5 C12 C13 115.9(4) . . . . ? C4 As5 C12 C13 -131.1(4) . . . . ? Pt1 As5 C12 C13 -18.1(4) . . . . ? C6 As5 C12 C17 -73.3(4) . . . . ? C4 As5 C12 C17 39.6(4) . . . . ? Pt1 As5 C12 C17 152.7(4) . . . . ? C17 C12 C13 C14 0.0(8) . . . . ? As5 C12 C13 C14 171.0(4) . . . . ? C12 C13 C14 C15 -0.2(9) . . . . ? C13 C14 C15 C16 0.2(9) . . . . ? C14 C15 C16 C17 -0.1(8) . . . . ? C13 C12 C17 C16 0.1(8) . . . . ? As5 C12 C17 C16 -170.5(4) . . . . ? C15 C16 C17 C12 -0.1(8) . . . . ? C24 As2 C18 C19 92.7(4) . . . . ? C3 As2 C18 C19 -149.2(4) . . . . ? Pt1 As2 C18 C19 -32.6(4) . . . . ? C24 As2 C18 C23 -90.3(4) . . . . ? C3 As2 C18 C23 27.9(4) . . . . ? Pt1 As2 C18 C23 144.4(3) . . . . ? C23 C18 C19 C20 0.1(7) . . . . ? As2 C18 C19 C20 177.2(4) . . . . ? C18 C19 C20 C21 -1.4(8) . . . . ? C19 C20 C21 C22 1.4(8) . . . . ? C20 C21 C22 C23 -0.1(8) . . . . ? C21 C22 C23 C18 -1.3(8) . . . . ? C19 C18 C23 C22 1.2(7) . . . . ? As2 C18 C23 C22 -175.8(4) . . . . ? C18 As2 C24 C29 158.3(4) . . . . ? C3 As2 C24 C29 45.3(5) . . . . ? Pt1 As2 C24 C29 -78.6(4) . . . . ? C18 As2 C24 C25 -31.1(4) . . . . ? C3 As2 C24 C25 -144.0(4) . . . . ? Pt1 As2 C24 C25 92.0(4) . . . . ? C29 C24 C25 C26 -2.7(8) . . . . ? As2 C24 C25 C26 -173.5(4) . . . . ? C24 C25 C26 C27 0.3(8) . . . . ? C25 C26 C27 C28 2.1(9) . . . . ? C26 C27 C28 C29 -2.1(10) . . . . ? C25 C24 C29 C28 2.7(8) . . . . ? As2 C24 C29 C28 173.1(4) . . . . ? C27 C28 C29 C24 -0.4(9) . . . . ? As2 Pt1 Pt30 S89 60.85(4) . . . . ? As5 Pt1 Pt30 S89 -179.06(4) . . . . ? S88 Pt1 Pt30 S89 -116.96(5) . . . . ? Pt59 Pt1 Pt30 S89 -57.91(4) . . . . ? S89 Pt1 Pt30 As31 -51.08(4) . . . . ? As2 Pt1 Pt30 As31 9.78(2) . . . . ? As5 Pt1 Pt30 As31 129.86(2) . . . . ? S88 Pt1 Pt30 As31 -168.04(4) . . . . ? Pt59 Pt1 Pt30 As31 -108.99(2) . . . . ? S89 Pt1 Pt30 S88 116.96(5) . . . . ? As2 Pt1 Pt30 S88 177.82(4) . . . . ? As5 Pt1 Pt30 S88 -62.09(4) . . . . ? Pt59 Pt1 Pt30 S88 59.05(3) . . . . ? S89 Pt1 Pt30 As34 -174.10(4) . . . . ? As2 Pt1 Pt30 As34 -113.24(2) . . . . ? As5 Pt1 Pt30 As34 6.85(3) . . . . ? S88 Pt1 Pt30 As34 68.94(4) . . . . ? Pt59 Pt1 Pt30 As34 127.99(2) . . . . ? S89 Pt1 Pt30 Pt59 57.91(4) . . . . ? As2 Pt1 Pt30 Pt59 118.768(18) . . . . ? As5 Pt1 Pt30 Pt59 -121.14(2) . . . . ? S88 Pt1 Pt30 Pt59 -59.05(3) . . . . ? S89 Pt30 As31 C53 -33.92(17) . . . . ? S88 Pt30 As31 C53 -97.9(2) . . . . ? As34 Pt30 As31 C53 139.71(16) . . . . ? Pt1 Pt30 As31 C53 2.35(17) . . . . ? Pt59 Pt30 As31 C53 -77.71(16) . . . . ? S89 Pt30 As31 C47 88.12(14) . . . . ? S88 Pt30 As31 C47 24.1(2) . . . . ? As34 Pt30 As31 C47 -98.24(13) . . . . ? Pt1 Pt30 As31 C47 124.39(13) . . . . ? Pt59 Pt30 As31 C47 44.33(13) . . . . ? S89 Pt30 As31 C32 -158.47(16) . . . . ? S88 Pt30 As31 C32 137.5(2) . . . . ? As34 Pt30 As31 C32 15.16(15) . . . . ? Pt1 Pt30 As31 C32 -122.20(15) . . . . ? Pt59 Pt30 As31 C32 157.74(15) . . . . ? C53 As31 C32 C33 -174.2(3) . . . . ? C47 As31 C32 C33 74.8(3) . . . . ? Pt30 As31 C32 C33 -40.8(3) . . . . ? As31 C32 C33 As34 47.0(4) . . . . ? C32 C33 As34 C35 -165.9(3) . . . . ? C32 C33 As34 C41 86.5(3) . . . . ? C32 C33 As34 Pt30 -34.1(3) . . . . ? S89 Pt30 As34 C35 -134.3(3) . . . . ? As31 Pt30 As34 C35 128.44(16) . . . . ? S88 Pt30 As34 C35 -43.63(17) . . . . ? Pt1 Pt30 As34 C35 -89.95(16) . . . . ? Pt59 Pt30 As34 C35 -3.97(16) . . . . ? S89 Pt30 As34 C41 -11.2(3) . . . . ? As31 Pt30 As34 C41 -108.43(15) . . . . ? S88 Pt30 As34 C41 79.49(15) . . . . ? Pt1 Pt30 As34 C41 33.17(15) . . . . ? Pt59 Pt30 As34 C41 119.16(15) . . . . ? S89 Pt30 As34 C33 103.8(3) . . . . ? As31 Pt30 As34 C33 6.58(16) . . . . ? S88 Pt30 As34 C33 -165.50(16) . . . . ? Pt1 Pt30 As34 C33 148.18(15) . . . . ? Pt59 Pt30 As34 C33 -125.83(16) . . . . ? C41 As34 C35 C40 -74.8(4) . . . . ? C33 As34 C35 C40 176.2(4) . . . . ? Pt30 As34 C35 C40 53.0(4) . . . . ? C41 As34 C35 C36 105.7(4) . . . . ? C33 As34 C35 C36 -3.3(4) . . . . ? Pt30 As34 C35 C36 -126.5(4) . . . . ? C40 C35 C36 C37 0.2(7) . . . . ? As34 C35 C36 C37 179.7(4) . . . . ? C35 C36 C37 C38 -0.7(8) . . . . ? C36 C37 C38 C39 0.8(8) . . . . ? C37 C38 C39 C40 -0.4(8) . . . . ? C38 C39 C40 C35 -0.1(7) . . . . ? C36 C35 C40 C39 0.2(7) . . . . ? As34 C35 C40 C39 -179.3(4) . . . . ? C35 As34 C41 C46 128.8(4) . . . . ? C33 As34 C41 C46 -121.7(4) . . . . ? Pt30 As34 C41 C46 -4.6(5) . . . . ? C35 As34 C41 C42 -50.6(4) . . . . ? C33 As34 C41 C42 58.9(4) . . . . ? Pt30 As34 C41 C42 176.0(3) . . . . ? C46 C41 C42 C43 1.7(8) . . . . ? As34 C41 C42 C43 -178.9(4) . . . . ? C41 C42 C43 C44 -1.7(9) . . . . ? C42 C43 C44 C45 0.7(11) . . . . ? C43 C44 C45 C46 0.4(11) . . . . ? C42 C41 C46 C45 -0.6(9) . . . . ? As34 C41 C46 C45 179.9(5) . . . . ? C44 C45 C46 C41 -0.5(10) . . . . ? C53 As31 C47 C48 142.8(3) . . . . ? C32 As31 C47 C48 -104.7(4) . . . . ? Pt30 As31 C47 C48 10.6(4) . . . . ? C53 As31 C47 C52 -39.4(4) . . . . ? C32 As31 C47 C52 73.0(4) . . . . ? Pt30 As31 C47 C52 -171.6(3) . . . . ? C52 C47 C48 C49 0.6(7) . . . . ? As31 C47 C48 C49 178.4(3) . . . . ? C47 C48 C49 C50 0.1(7) . . . . ? C48 C49 C50 C51 -0.5(8) . . . . ? C49 C50 C51 C52 0.2(8) . . . . ? C48 C47 C52 C51 -0.9(7) . . . . ? As31 C47 C52 C51 -178.7(4) . . . . ? C50 C51 C52 C47 0.5(8) . . . . ? C47 As31 C53 C54 -59.7(4) . . . . ? C32 As31 C53 C54 -170.9(4) . . . . ? Pt30 As31 C53 C54 64.0(4) . . . . ? C47 As31 C53 C58 121.3(4) . . . . ? C32 As31 C53 C58 10.1(4) . . . . ? Pt30 As31 C53 C58 -115.0(3) . . . . ? C58 C53 C54 C55 0.8(7) . . . . ? As31 C53 C54 C55 -178.2(4) . . . . ? C53 C54 C55 C56 0.1(7) . . . . ? C54 C55 C56 C57 -1.1(8) . . . . ? C55 C56 C57 C58 1.2(8) . . . . ? C54 C53 C58 C57 -0.7(7) . . . . ? As31 C53 C58 C57 178.3(4) . . . . ? C56 C57 C58 C53 -0.3(8) . . . . ? As31 Pt30 Pt59 S89 66.36(4) . . . . ? S88 Pt30 Pt59 S89 -117.83(5) . . . . ? As34 Pt30 Pt59 S89 -173.52(4) . . . . ? Pt1 Pt30 Pt59 S89 -58.50(4) . . . . ? S89 Pt30 Pt59 As60 -52.95(4) . . . . ? As31 Pt30 Pt59 As60 13.41(2) . . . . ? S88 Pt30 Pt59 As60 -170.78(4) . . . . ? As34 Pt30 Pt59 As60 133.53(2) . . . . ? Pt1 Pt30 Pt59 As60 -111.454(19) . . . . ? S89 Pt30 Pt59 As63 -169.68(4) . . . . ? As31 Pt30 Pt59 As63 -103.32(2) . . . . ? S88 Pt30 Pt59 As63 72.49(4) . . . . ? As34 Pt30 Pt59 As63 16.80(2) . . . . ? Pt1 Pt30 Pt59 As63 131.815(19) . . . . ? S89 Pt30 Pt59 S88 117.83(5) . . . . ? As31 Pt30 Pt59 S88 -175.81(4) . . . . ? As34 Pt30 Pt59 S88 -55.70(4) . . . . ? Pt1 Pt30 Pt59 S88 59.32(3) . . . . ? S89 Pt30 Pt59 Pt1 58.50(4) . . . . ? As31 Pt30 Pt59 Pt1 124.867(16) . . . . ? S88 Pt30 Pt59 Pt1 -59.32(3) . . . . ? As34 Pt30 Pt59 Pt1 -115.02(2) . . . . ? As2 Pt1 Pt59 S89 -48.74(4) . . . . ? As5 Pt1 Pt59 S89 -174.25(4) . . . . ? S88 Pt1 Pt59 S89 123.30(5) . . . . ? Pt30 Pt1 Pt59 S89 61.54(4) . . . . ? S89 Pt1 Pt59 As60 56.35(4) . . . . ? As2 Pt1 Pt59 As60 7.61(2) . . . . ? As5 Pt1 Pt59 As60 -117.90(2) . . . . ? S88 Pt1 Pt59 As60 179.66(4) . . . . ? Pt30 Pt1 Pt59 As60 117.89(2) . . . . ? S89 Pt1 Pt59 As63 -171.81(4) . . . . ? As2 Pt1 Pt59 As63 139.45(2) . . . . ? As5 Pt1 Pt59 As63 13.94(3) . . . . ? S88 Pt1 Pt59 As63 -48.50(4) . . . . ? Pt30 Pt1 Pt59 As63 -110.27(2) . . . . ? S89 Pt1 Pt59 S88 -123.30(5) . . . . ? As2 Pt1 Pt59 S88 -172.04(4) . . . . ? As5 Pt1 Pt59 S88 62.44(4) . . . . ? Pt30 Pt1 Pt59 S88 -61.77(4) . . . . ? S89 Pt1 Pt59 Pt30 -61.54(4) . . . . ? As2 Pt1 Pt59 Pt30 -110.28(2) . . . . ? As5 Pt1 Pt59 Pt30 124.21(2) . . . . ? S88 Pt1 Pt59 Pt30 61.77(4) . . . . ? S89 Pt59 As60 C76 -33.21(16) . . . . ? As63 Pt59 As60 C76 137.68(16) . . . . ? S88 Pt59 As60 C76 -69.0(3) . . . . ? Pt30 Pt59 As60 C76 4.06(16) . . . . ? Pt1 Pt59 As60 C76 -71.00(16) . . . . ? S89 Pt59 As60 C82 95.06(16) . . . . ? As63 Pt59 As60 C82 -94.05(16) . . . . ? S88 Pt59 As60 C82 59.3(3) . . . . ? Pt30 Pt59 As60 C82 132.33(15) . . . . ? Pt1 Pt59 As60 C82 57.28(16) . . . . ? S89 Pt59 As60 C61 -153.85(15) . . . . ? As63 Pt59 As60 C61 17.04(15) . . . . ? S88 Pt59 As60 C61 170.4(3) . . . . ? Pt30 Pt59 As60 C61 -116.57(15) . . . . ? Pt1 Pt59 As60 C61 168.37(15) . . . . ? C76 As60 C61 C62 -173.2(3) . . . . ? C82 As60 C61 C62 75.5(3) . . . . ? Pt59 As60 C61 C62 -44.9(3) . . . . ? As60 C61 C62 As63 51.3(4) . . . . ? C61 C62 As63 C70 -167.0(3) . . . . ? C61 C62 As63 C64 83.0(3) . . . . ? C61 C62 As63 Pt59 -36.8(3) . . . . ? S89 Pt59 As63 C70 -154.3(2) . . . . ? As60 Pt59 As63 C70 127.32(15) . . . . ? S88 Pt59 As63 C70 -49.33(16) . . . . ? Pt30 Pt59 As63 C70 -97.08(15) . . . . ? Pt1 Pt59 As63 C70 -14.75(16) . . . . ? S89 Pt59 As63 C64 -29.0(2) . . . . ? As60 Pt59 As63 C64 -107.32(14) . . . . ? S88 Pt59 As63 C64 76.02(14) . . . . ? Pt30 Pt59 As63 C64 28.27(14) . . . . ? Pt1 Pt59 As63 C64 110.60(14) . . . . ? S89 Pt59 As63 C62 84.9(2) . . . . ? As60 Pt59 As63 C62 6.56(15) . . . . ? S88 Pt59 As63 C62 -170.09(15) . . . . ? Pt30 Pt59 As63 C62 142.16(15) . . . . ? Pt1 Pt59 As63 C62 -135.52(15) . . . . ? C70 As63 C64 C69 -90.1(4) . . . . ? C62 As63 C64 C69 20.2(4) . . . . ? Pt59 As63 C64 C69 136.4(4) . . . . ? C70 As63 C64 C65 90.2(4) . . . . ? C62 As63 C64 C65 -159.5(4) . . . . ? Pt59 As63 C64 C65 -43.3(4) . . . . ? C69 C64 C65 C66 0.5(7) . . . . ? As63 C64 C65 C66 -179.8(4) . . . . ? C64 C65 C66 C67 -1.4(8) . . . . ? C65 C66 C67 C68 1.5(8) . . . . ? C66 C67 C68 C69 -0.8(9) . . . . ? C65 C64 C69 C68 0.3(7) . . . . ? As63 C64 C69 C68 -179.4(4) . . . . ? C67 C68 C69 C64 -0.1(8) . . . . ? C64 As63 C70 C75 -123.4(4) . . . . ? C62 As63 C70 C75 127.5(4) . . . . ? Pt59 As63 C70 C75 5.6(4) . . . . ? C64 As63 C70 C71 58.7(4) . . . . ? C62 As63 C70 C71 -50.5(4) . . . . ? Pt59 As63 C70 C71 -172.4(3) . . . . ? C75 C70 C71 C72 1.2(7) . . . . ? As63 C70 C71 C72 179.1(4) . . . . ? C70 C71 C72 C73 -1.8(8) . . . . ? C71 C72 C73 C74 1.8(8) . . . . ? C72 C73 C74 C75 -1.2(8) . . . . ? C73 C74 C75 C70 0.7(7) . . . . ? C71 C70 C75 C74 -0.7(7) . . . . ? As63 C70 C75 C74 -178.6(4) . . . . ? C82 As60 C76 C81 -29.1(4) . . . . ? C61 As60 C76 C81 -136.1(4) . . . . ? Pt59 As60 C76 C81 102.8(4) . . . . ? C82 As60 C76 C77 152.9(4) . . . . ? C61 As60 C76 C77 45.9(4) . . . . ? Pt59 As60 C76 C77 -75.2(4) . . . . ? C81 C76 C77 C78 1.1(7) . . . . ? As60 C76 C77 C78 179.2(4) . . . . ? C76 C77 C78 C79 -0.4(8) . . . . ? C77 C78 C79 C80 -0.1(8) . . . . ? C78 C79 C80 C81 -0.2(8) . . . . ? C77 C76 C81 C80 -1.4(7) . . . . ? As60 C76 C81 C80 -179.3(4) . . . . ? C79 C80 C81 C76 0.9(8) . . . . ? C76 As60 C82 C87 143.7(5) . . . . ? C61 As60 C82 C87 -105.3(5) . . . . ? Pt59 As60 C82 C87 9.6(5) . . . . ? C76 As60 C82 C83 -42.2(5) . . . . ? C61 As60 C82 C83 68.8(4) . . . . ? Pt59 As60 C82 C83 -176.3(4) . . . . ? C87 C82 C83 C84 -0.3(8) . . . . ? As60 C82 C83 C84 -174.5(4) . . . . ? C82 C83 C84 C85 1.0(9) . . . . ? C83 C84 C85 C86 -0.2(11) . . . . ? C84 C85 C86 C87 -1.4(12) . . . . ? C85 C86 C87 C82 2.1(12) . . . . ? C83 C82 C87 C86 -1.3(10) . . . . ? As60 C82 C87 C86 172.9(6) . . . . ? S89 Pt30 S88 Pt1 43.12(3) . . . . ? As31 Pt30 S88 Pt1 108.19(16) . . . . ? As34 Pt30 S88 Pt1 -130.40(2) . . . . ? Pt59 Pt30 S88 Pt1 85.49(3) . . . . ? S89 Pt30 S88 Pt59 -42.37(3) . . . . ? As31 Pt30 S88 Pt59 22.71(18) . . . . ? As34 Pt30 S88 Pt59 144.11(2) . . . . ? Pt1 Pt30 S88 Pt59 -85.49(3) . . . . ? S89 Pt1 S88 Pt30 -43.30(3) . . . . ? As2 Pt1 S88 Pt30 -15.6(3) . . . . ? As5 Pt1 S88 Pt30 140.13(2) . . . . ? Pt59 Pt1 S88 Pt30 -81.59(3) . . . . ? S89 Pt1 S88 Pt59 38.30(3) . . . . ? As2 Pt1 S88 Pt59 66.0(3) . . . . ? As5 Pt1 S88 Pt59 -138.28(2) . . . . ? Pt30 Pt1 S88 Pt59 81.59(3) . . . . ? S89 Pt59 S88 Pt30 42.71(3) . . . . ? As60 Pt59 S88 Pt30 78.9(2) . . . . ? As63 Pt59 S88 Pt30 -128.21(2) . . . . ? Pt1 Pt59 S88 Pt30 81.15(3) . . . . ? S89 Pt59 S88 Pt1 -38.44(3) . . . . ? As60 Pt59 S88 Pt1 -2.2(2) . . . . ? As63 Pt59 S88 Pt1 150.64(2) . . . . ? Pt30 Pt59 S88 Pt1 -81.15(3) . . . . ? As60 Pt59 S89 Pt1 -136.75(3) . . . . ? As63 Pt59 S89 Pt1 145.51(16) . . . . ? S88 Pt59 S89 Pt1 38.92(3) . . . . ? Pt30 Pt59 S89 Pt1 81.84(3) . . . . ? As60 Pt59 S89 Pt30 141.40(2) . . . . ? As63 Pt59 S89 Pt30 63.66(18) . . . . ? S88 Pt59 S89 Pt30 -42.92(3) . . . . ? Pt1 Pt59 S89 Pt30 -81.84(3) . . . . ? As2 Pt1 S89 Pt59 144.19(3) . . . . ? As5 Pt1 S89 Pt59 88.4(4) . . . . ? S88 Pt1 S89 Pt59 -38.95(3) . . . . ? Pt30 Pt1 S89 Pt59 -82.49(3) . . . . ? As2 Pt1 S89 Pt30 -133.32(3) . . . . ? As5 Pt1 S89 Pt30 170.9(4) . . . . ? S88 Pt1 S89 Pt30 43.53(3) . . . . ? Pt59 Pt1 S89 Pt30 82.49(3) . . . . ? As31 Pt30 S89 Pt59 -128.48(3) . . . . ? S88 Pt30 S89 Pt59 43.09(3) . . . . ? As34 Pt30 S89 Pt59 134.8(2) . . . . ? Pt1 Pt30 S89 Pt59 86.76(3) . . . . ? As31 Pt30 S89 Pt1 144.77(2) . . . . ? S88 Pt30 S89 Pt1 -43.67(3) . . . . ? As34 Pt30 S89 Pt1 48.1(3) . . . . ? Pt59 Pt30 S89 Pt1 -86.76(3) . . . . ? C103 B90 C91 C96 102.5(5) . . . . ? C109 B90 C91 C96 -135.7(5) . . . . ? C97 B90 C91 C96 -15.1(6) . . . . ? C103 B90 C91 C92 -80.4(5) . . . . ? C109 B90 C91 C92 41.4(5) . . . . ? C97 B90 C91 C92 162.0(4) . . . . ? C96 C91 C92 C93 0.0(7) . . . . ? B90 C91 C92 C93 -177.4(4) . . . . ? C91 C92 C93 C94 1.0(7) . . . . ? C92 C93 C94 C95 -1.5(7) . . . . ? C93 C94 C95 C96 0.9(8) . . . . ? C92 C91 C96 C95 -0.6(7) . . . . ? B90 C91 C96 C95 176.6(4) . . . . ? C94 C95 C96 C91 0.2(8) . . . . ? C103 B90 C97 C98 136.7(5) . . . . ? C109 B90 C97 C98 15.8(7) . . . . ? C91 B90 C97 C98 -102.2(6) . . . . ? C103 B90 C97 C102 -44.0(6) . . . . ? C109 B90 C97 C102 -164.9(5) . . . . ? C91 B90 C97 C102 77.1(6) . . . . ? C102 C97 C98 C99 2.1(8) . . . . ? B90 C97 C98 C99 -178.5(5) . . . . ? C97 C98 C99 C100 -1.0(10) . . . . ? C98 C99 C100 C101 -0.9(10) . . . . ? C99 C100 C101 C102 1.4(11) . . . . ? C100 C101 C102 C97 -0.2(11) . . . . ? C98 C97 C102 C101 -1.6(9) . . . . ? B90 C97 C102 C101 179.0(6) . . . . ? C109 B90 C103 C108 -121.8(5) . . . . ? C91 B90 C103 C108 -2.7(6) . . . . ? C97 B90 C103 C108 117.7(5) . . . . ? C109 B90 C103 C104 60.6(5) . . . . ? C91 B90 C103 C104 179.7(4) . . . . ? C97 B90 C103 C104 -59.9(6) . . . . ? C108 C103 C104 C105 1.8(7) . . . . ? B90 C103 C104 C105 179.6(4) . . . . ? C103 C104 C105 C106 -1.3(7) . . . . ? C104 C105 C106 C107 0.1(7) . . . . ? C105 C106 C107 C108 0.4(7) . . . . ? C106 C107 C108 C103 0.2(7) . . . . ? C104 C103 C108 C107 -1.2(6) . . . . ? B90 C103 C108 C107 -178.9(4) . . . . ? C103 B90 C109 C110 -9.4(7) . . . . ? C91 B90 C109 C110 -131.5(5) . . . . ? C97 B90 C109 C110 108.2(5) . . . . ? C103 B90 C109 C114 169.0(4) . . . . ? C91 B90 C109 C114 46.9(5) . . . . ? C97 B90 C109 C114 -73.4(5) . . . . ? C114 C109 C110 C111 1.6(7) . . . . ? B90 C109 C110 C111 -180.0(5) . . . . ? C109 C110 C111 C112 -1.1(8) . . . . ? C110 C111 C112 C113 -0.2(8) . . . . ? C111 C112 C113 C114 1.0(8) . . . . ? C112 C113 C114 C109 -0.5(8) . . . . ? C110 C109 C114 C113 -0.8(7) . . . . ? B90 C109 C114 C113 -179.4(5) . . . . ? C122 B115 C116 C117 166.8(4) . . . . ? C128 B115 C116 C117 47.1(5) . . . . ? C134 B115 C116 C117 -71.2(5) . . . . ? C122 B115 C116 C121 -13.5(6) . . . . ? C128 B115 C116 C121 -133.3(4) . . . . ? C134 B115 C116 C121 108.5(5) . . . . ? C121 C116 C117 C118 -3.6(7) . . . . ? B115 C116 C117 C118 176.1(4) . . . . ? C116 C117 C118 C119 2.1(7) . . . . ? C117 C118 C119 C120 0.0(7) . . . . ? C118 C119 C120 C121 -0.4(7) . . . . ? C119 C120 C121 C116 -1.3(7) . . . . ? C117 C116 C121 C120 3.2(7) . . . . ? B115 C116 C121 C120 -176.5(4) . . . . ? C128 B115 C122 C127 10.7(6) . . . . ? C134 B115 C122 C127 130.1(5) . . . . ? C116 B115 C122 C127 -107.9(5) . . . . ? C128 B115 C122 C123 -171.6(4) . . . . ? C134 B115 C122 C123 -52.2(5) . . . . ? C116 B115 C122 C123 69.8(5) . . . . ? C127 C122 C123 C124 2.7(7) . . . . ? B115 C122 C123 C124 -175.2(4) . . . . ? C122 C123 C124 C125 -1.6(8) . . . . ? C123 C124 C125 C126 -0.2(7) . . . . ? C124 C125 C126 C127 0.6(7) . . . . ? C125 C126 C127 C122 0.7(8) . . . . ? C123 C122 C127 C126 -2.3(7) . . . . ? B115 C122 C127 C126 175.6(4) . . . . ? C122 B115 C128 C129 -72.5(5) . . . . ? C134 B115 C128 C129 166.4(4) . . . . ? C116 B115 C128 C129 46.4(5) . . . . ? C122 B115 C128 C133 104.3(5) . . . . ? C134 B115 C128 C133 -16.8(6) . . . . ? C116 B115 C128 C133 -136.8(4) . . . . ? C133 C128 C129 C130 -0.4(7) . . . . ? B115 C128 C129 C130 176.7(4) . . . . ? C128 C129 C130 C131 0.1(8) . . . . ? C129 C130 C131 C132 0.4(8) . . . . ? C130 C131 C132 C133 -0.5(8) . . . . ? C131 C132 C133 C128 0.2(8) . . . . ? C129 C128 C133 C132 0.3(7) . . . . ? B115 C128 C133 C132 -176.7(4) . . . . ? C122 B115 C134 C135 -19.0(6) . . . . ? C128 B115 C134 C135 101.7(5) . . . . ? C116 B115 C134 C135 -139.9(5) . . . . ? C122 B115 C134 C139 167.9(4) . . . . ? C128 B115 C134 C139 -71.4(5) . . . . ? C116 B115 C134 C139 47.0(6) . . . . ? C139 C134 C135 C136 0.7(7) . . . . ? B115 C134 C135 C136 -172.9(5) . . . . ? C134 C135 C136 C137 -0.4(9) . . . . ? C135 C136 C137 C138 0.7(9) . . . . ? C136 C137 C138 C139 -1.3(9) . . . . ? C137 C138 C139 C134 1.7(9) . . . . ? C135 C134 C139 C138 -1.3(8) . . . . ? B115 C134 C139 C138 172.4(5) . . . . ?