data_complex1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H38 Cu P3 S' _chemical_formula_sum 'C48 H38 Cu P3 S' _chemical_formula_weight 803.29 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 10.9321(11) _cell_length_b 17.2890(14) _cell_length_c 21.859(2) _cell_angle_alpha 74.282(5) _cell_angle_beta 80.472(5) _cell_angle_gamma 82.288(6) _cell_volume 3904.8(6) _cell_formula_units_Z 4 _cell_measurement_temperature 90 _cell_measurement_reflns_used 7997 _cell_measurement_theta_min 1.36 _cell_measurement_theta_max 32.43 _exptl_crystal_description platelet _exptl_crystal_colour colorless _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.366 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1664 _exptl_absorpt_coefficient_mu 0.770 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.912 _exptl_absorpt_correction_T_max 0.985 _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 90 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type 'Rigaku AFC-8 with Saturn70 CCD' _diffrn_measurement_method '\w-scan' _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 102460 _diffrn_reflns_av_R_equivalents 0.0790 _diffrn_reflns_av_sigmaI/netI 0.0737 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.36 _diffrn_reflns_theta_max 30.02 _reflns_number_total 22754 _reflns_number_gt 15564 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'CrystalClear' _computing_cell_refinement 'CrystalClear' _computing_data_reduction 'CrystalClear' _computing_structure_solution 'SIR2004' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for Windows' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0734P)^2^+3.7034P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 22754 _refine_ls_number_parameters 955 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1108 _refine_ls_R_factor_gt 0.0723 _refine_ls_wR_factor_ref 0.1838 _refine_ls_wR_factor_gt 0.1604 _refine_ls_goodness_of_fit_ref 1.098 _refine_ls_restrained_S_all 1.098 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.07011(4) 0.27723(2) 0.237484(19) 0.02038(10) Uani 1 1 d . . . Cu2 Cu 0.53474(4) 0.77538(2) 0.262125(18) 0.01949(9) Uani 1 1 d . . . S1 S -0.10075(8) 0.22132(5) 0.30190(4) 0.02589(18) Uani 1 1 d . . . S2 S 0.69050(8) 0.84005(5) 0.19209(4) 0.02418(17) Uani 1 1 d . . . P1 P 0.16907(8) 0.21989(5) 0.15663(4) 0.01953(16) Uani 1 1 d . . . P2 P 0.01676(8) 0.38430(5) 0.15536(4) 0.01972(17) Uani 1 1 d . . . P3 P 0.15237(8) 0.28292(5) 0.32412(4) 0.02091(17) Uani 1 1 d . . . P4 P 0.43848(8) 0.83617(5) 0.34076(4) 0.02036(17) Uani 1 1 d . . . P5 P 0.58710(8) 0.66986(5) 0.34430(4) 0.02023(17) Uani 1 1 d . . . P6 P 0.43831(8) 0.76476(5) 0.18158(4) 0.01963(16) Uani 1 1 d . . . C1 C 0.0686(3) 0.17102(19) 0.12209(17) 0.0235(7) Uani 1 1 d . . . C2 C -0.0297(3) 0.1317(2) 0.1634(2) 0.0301(8) Uani 1 1 d . . . H2 H -0.0408 0.1298 0.2078 0.036 Uiso 1 1 calc R . . C3 C -0.1104(4) 0.0956(2) 0.1394(2) 0.0404(10) Uani 1 1 d . . . H3 H -0.1759 0.0683 0.1675 0.048 Uiso 1 1 calc R . . C4 C -0.0962(4) 0.0992(3) 0.0747(2) 0.0435(11) Uani 1 1 d . . . H4 H -0.1527 0.0751 0.0584 0.052 Uiso 1 1 calc R . . C5 C 0.0000(4) 0.1376(3) 0.0338(2) 0.0418(10) Uani 1 1 d . . . H5 H 0.0100 0.1396 -0.0106 0.050 Uiso 1 1 calc R . . C6 C 0.0826(4) 0.1734(2) 0.05709(19) 0.0314(8) Uani 1 1 d . . . H6 H 0.1488 0.1996 0.0286 0.038 Uiso 1 1 calc R . . C7 C 0.3121(3) 0.15171(18) 0.16094(15) 0.0213(6) Uani 1 1 d . . . C8 C 0.3097(3) 0.0686(2) 0.17384(16) 0.0247(7) Uani 1 1 d . . . H8 H 0.2326 0.0466 0.1785 0.030 Uiso 1 1 calc R . . C9 C 0.4190(3) 0.0172(2) 0.17996(17) 0.0286(7) Uani 1 1 d . . . H9 H 0.4159 -0.0395 0.1889 0.034 Uiso 1 1 calc R . . C10 C 0.5324(3) 0.0483(2) 0.17312(18) 0.0291(7) Uani 1 1 d . . . H10 H 0.6073 0.0134 0.1757 0.035 Uiso 1 1 calc R . . C11 C 0.5356(3) 0.1313(2) 0.16246(19) 0.0308(8) Uani 1 1 d . . . H11 H 0.6127 0.1529 0.1589 0.037 Uiso 1 1 calc R . . C12 C 0.4266(3) 0.1823(2) 0.15699(17) 0.0264(7) Uani 1 1 d . . . H12 H 0.4293 0.2386 0.1505 0.032 Uiso 1 1 calc R . . C13 C 0.2161(3) 0.30721(19) 0.09148(16) 0.0223(6) Uani 1 1 d . . . C14 C 0.3161(3) 0.3033(2) 0.04317(16) 0.0240(7) Uani 1 1 d . . . H14 H 0.3577 0.2523 0.0401 0.029 Uiso 1 1 calc R . . C15 C 0.3553(3) 0.3725(2) -0.00018(17) 0.0280(7) Uani 1 1 d . . . H15 H 0.4243 0.3688 -0.0323 0.034 Uiso 1 1 calc R . . C16 C 0.2947(3) 0.4476(2) 0.00270(17) 0.0264(7) Uani 1 1 d . . . H16 H 0.3242 0.4953 -0.0260 0.032 Uiso 1 1 calc R . . C17 C 0.1904(3) 0.4521(2) 0.04813(17) 0.0239(7) Uani 1 1 d . . . H17 H 0.1458 0.5030 0.0488 0.029 Uiso 1 1 calc R . . C18 C 0.1508(3) 0.38318(19) 0.09233(15) 0.0205(6) Uani 1 1 d . . . C19 C -0.0243(3) 0.49147(19) 0.15213(16) 0.0225(6) Uani 1 1 d . . . C20 C -0.1062(4) 0.5405(2) 0.1124(2) 0.0363(9) Uani 1 1 d . . . H20 H -0.1430 0.5184 0.0853 0.044 Uiso 1 1 calc R . . C21 C -0.1348(4) 0.6211(2) 0.1119(2) 0.0397(10) Uani 1 1 d . . . H21 H -0.1911 0.6538 0.0845 0.048 Uiso 1 1 calc R . . C22 C -0.0825(4) 0.6543(2) 0.15075(19) 0.0316(8) Uani 1 1 d . . . H22 H -0.1023 0.7096 0.1504 0.038 Uiso 1 1 calc R . . C23 C -0.0006(4) 0.6060(2) 0.1902(2) 0.0433(11) Uani 1 1 d . . . H23 H 0.0363 0.6282 0.2172 0.052 Uiso 1 1 calc R . . C24 C 0.0281(4) 0.5251(2) 0.1906(2) 0.0366(9) Uani 1 1 d . . . H24 H 0.0848 0.4925 0.2178 0.044 Uiso 1 1 calc R . . C25 C -0.1098(3) 0.35938(18) 0.12074(16) 0.0218(6) Uani 1 1 d . . . C26 C -0.0990(3) 0.3533(2) 0.05820(18) 0.0288(7) Uani 1 1 d . . . H26 H -0.0234 0.3638 0.0302 0.035 Uiso 1 1 calc R . . C27 C -0.1991(4) 0.3317(2) 0.0362(2) 0.0346(8) Uani 1 1 d . . . H27 H -0.1906 0.3266 -0.0066 0.042 Uiso 1 1 calc R . . C28 C -0.3098(4) 0.3178(2) 0.0757(2) 0.0371(9) Uani 1 1 d . . . H28 H -0.3781 0.3042 0.0602 0.044 Uiso 1 1 calc R . . C29 C -0.3215(3) 0.3237(2) 0.1388(2) 0.0346(9) Uani 1 1 d . . . H29 H -0.3979 0.3143 0.1663 0.041 Uiso 1 1 calc R . . C30 C -0.2218(3) 0.3433(2) 0.16153(19) 0.0286(7) Uani 1 1 d . . . H30 H -0.2293 0.3458 0.2049 0.034 Uiso 1 1 calc R . . C31 C 0.1356(3) 0.3827(2) 0.33932(16) 0.0249(7) Uani 1 1 d . . . C32 C 0.0355(4) 0.4088(2) 0.37899(19) 0.0322(8) Uani 1 1 d . . . H32 H -0.0249 0.3730 0.4020 0.039 Uiso 1 1 calc R . . C33 C 0.0235(4) 0.4893(3) 0.3851(2) 0.0421(10) Uani 1 1 d . . . H33 H -0.0455 0.5077 0.4119 0.051 Uiso 1 1 calc R . . C34 C 0.1117(4) 0.5403(2) 0.3524(2) 0.0440(11) Uani 1 1 d . . . H34 H 0.1041 0.5938 0.3573 0.053 Uiso 1 1 calc R . . C35 C 0.2109(4) 0.5153(2) 0.3126(2) 0.0413(10) Uani 1 1 d . . . H35 H 0.2709 0.5515 0.2897 0.050 Uiso 1 1 calc R . . C36 C 0.2228(4) 0.4369(2) 0.30593(19) 0.0333(8) Uani 1 1 d . . . H36 H 0.2914 0.4198 0.2783 0.040 Uiso 1 1 calc R . . C37 C 0.3104(3) 0.2453(2) 0.34146(16) 0.0246(7) Uani 1 1 d . . . C38 C 0.3683(4) 0.2691(2) 0.38499(19) 0.0324(8) Uani 1 1 d . . . H38 H 0.3245 0.3065 0.4076 0.039 Uiso 1 1 calc R . . C39 C 0.4894(4) 0.2384(2) 0.3953(2) 0.0415(10) Uani 1 1 d . . . H39 H 0.5292 0.2560 0.4239 0.050 Uiso 1 1 calc R . . C40 C 0.5521(4) 0.1821(3) 0.3639(2) 0.0493(12) Uani 1 1 d . . . H40 H 0.6347 0.1611 0.3712 0.059 Uiso 1 1 calc R . . C41 C 0.4953(4) 0.1566(3) 0.3222(2) 0.0487(11) Uani 1 1 d . . . H41 H 0.5382 0.1171 0.3014 0.058 Uiso 1 1 calc R . . C42 C 0.3754(3) 0.1884(2) 0.31041(19) 0.0329(8) Uani 1 1 d . . . H42 H 0.3372 0.1713 0.2809 0.039 Uiso 1 1 calc R . . C43 C 0.0573(3) 0.21981(19) 0.39063(16) 0.0231(7) Uani 1 1 d . . . C44 C 0.0918(4) 0.1936(2) 0.45247(17) 0.0305(8) Uani 1 1 d . . . H44 H 0.1605 0.2146 0.4618 0.037 Uiso 1 1 calc R . . C45 C 0.0270(4) 0.1373(2) 0.50040(18) 0.0348(9) Uani 1 1 d . . . H45 H 0.0515 0.1198 0.5421 0.042 Uiso 1 1 calc R . . C46 C -0.0730(4) 0.1072(2) 0.48676(18) 0.0328(8) Uani 1 1 d . . . H46 H -0.1160 0.0675 0.5189 0.039 Uiso 1 1 calc R . . C47 C -0.1114(3) 0.1344(2) 0.42677(18) 0.0305(8) Uani 1 1 d . . . H47 H -0.1824 0.1142 0.4189 0.037 Uiso 1 1 calc R . . C48 C -0.0475(3) 0.19148(19) 0.37693(16) 0.0240(7) Uani 1 1 d . . . C49 C 0.2975(3) 0.90697(19) 0.33795(15) 0.0215(6) Uani 1 1 d . . . C50 C 0.1977(3) 0.8879(2) 0.31502(18) 0.0290(7) Uani 1 1 d . . . H50 H 0.2040 0.8392 0.3020 0.035 Uiso 1 1 calc R . . C51 C 0.0883(4) 0.9393(2) 0.31081(19) 0.0337(8) Uani 1 1 d . . . H51 H 0.0199 0.9253 0.2955 0.040 Uiso 1 1 calc R . . C52 C 0.0794(4) 1.0108(2) 0.32901(18) 0.0313(8) Uani 1 1 d . . . H52 H 0.0051 1.0464 0.3258 0.038 Uiso 1 1 calc R . . C53 C 0.1789(4) 1.0306(2) 0.35186(19) 0.0321(8) Uani 1 1 d . . . H53 H 0.1723 1.0794 0.3648 0.039 Uiso 1 1 calc R . . C54 C 0.2883(3) 0.9794(2) 0.35592(18) 0.0283(7) Uani 1 1 d . . . H54 H 0.3568 0.9936 0.3709 0.034 Uiso 1 1 calc R . . C55 C 0.5443(3) 0.8831(2) 0.37334(18) 0.0271(7) Uani 1 1 d . . . C56 C 0.6319(3) 0.9286(2) 0.3303(2) 0.0327(8) Uani 1 1 d . . . H56 H 0.6364 0.9336 0.2856 0.039 Uiso 1 1 calc R . . C57 C 0.7137(4) 0.9671(2) 0.3523(3) 0.0427(11) Uani 1 1 d . . . H57 H 0.7727 0.9989 0.3226 0.051 Uiso 1 1 calc R . . C58 C 0.7090(5) 0.9591(3) 0.4172(3) 0.0535(13) Uani 1 1 d . . . H58 H 0.7653 0.9847 0.4323 0.064 Uiso 1 1 calc R . . C59 C 0.6225(5) 0.9139(3) 0.4599(2) 0.0573(14) Uani 1 1 d . . . H59 H 0.6189 0.9087 0.5046 0.069 Uiso 1 1 calc R . . C60 C 0.5404(5) 0.8759(3) 0.4384(2) 0.0469(11) Uani 1 1 d . . . H60 H 0.4811 0.8447 0.4684 0.056 Uiso 1 1 calc R . . C61 C 0.3925(3) 0.75071(19) 0.40739(16) 0.0230(6) Uani 1 1 d . . . C62 C 0.2968(3) 0.7585(2) 0.45691(17) 0.0276(7) Uani 1 1 d . . . H62 H 0.2516 0.8097 0.4558 0.033 Uiso 1 1 calc R . . C63 C 0.2663(4) 0.6932(2) 0.50750(18) 0.0341(8) Uani 1 1 d . . . H63 H 0.2013 0.6998 0.5409 0.041 Uiso 1 1 calc R . . C64 C 0.3308(4) 0.6182(2) 0.50944(17) 0.0335(8) Uani 1 1 d . . . H64 H 0.3107 0.5733 0.5444 0.040 Uiso 1 1 calc R . . C65 C 0.4249(4) 0.6086(2) 0.46028(17) 0.0306(8) Uani 1 1 d . . . H65 H 0.4680 0.5568 0.4615 0.037 Uiso 1 1 calc R . . C66 C 0.4572(3) 0.67410(19) 0.40901(16) 0.0233(7) Uani 1 1 d . . . C67 C 0.7195(3) 0.6790(2) 0.38213(17) 0.0260(7) Uani 1 1 d . . . C68 C 0.7393(4) 0.6295(2) 0.44260(19) 0.0345(8) Uani 1 1 d . . . H68 H 0.6828 0.5906 0.4646 0.041 Uiso 1 1 calc R . . C69 C 0.8406(4) 0.6368(3) 0.4706(2) 0.0420(10) Uani 1 1 d . . . H69 H 0.8523 0.6035 0.5120 0.050 Uiso 1 1 calc R . . C70 C 0.9249(4) 0.6924(3) 0.4386(2) 0.0439(11) Uani 1 1 d . . . H70 H 0.9948 0.6967 0.4577 0.053 Uiso 1 1 calc R . . C71 C 0.9065(4) 0.7415(3) 0.3786(2) 0.0435(10) Uani 1 1 d . . . H71 H 0.9635 0.7801 0.3566 0.052 Uiso 1 1 calc R . . C72 C 0.8045(3) 0.7343(2) 0.35068(19) 0.0328(8) Uani 1 1 d . . . H72 H 0.7929 0.7679 0.3094 0.039 Uiso 1 1 calc R . . C73 C 0.6127(3) 0.56492(19) 0.34008(15) 0.0217(6) Uani 1 1 d . . . C74 C 0.5138(3) 0.5190(2) 0.34691(17) 0.0281(7) Uani 1 1 d . . . H74 H 0.4309 0.5408 0.3574 0.034 Uiso 1 1 calc R . . C75 C 0.5355(4) 0.4416(2) 0.33848(19) 0.0321(8) Uani 1 1 d . . . H75 H 0.4675 0.4103 0.3442 0.039 Uiso 1 1 calc R . . C76 C 0.6560(4) 0.4092(2) 0.32163(18) 0.0308(8) Uani 1 1 d . . . H76 H 0.6706 0.3556 0.3167 0.037 Uiso 1 1 calc R . . C77 C 0.7538(3) 0.4555(2) 0.31215(17) 0.0282(7) Uani 1 1 d . . . H77 H 0.8359 0.4344 0.2992 0.034 Uiso 1 1 calc R . . C78 C 0.7333(3) 0.5325(2) 0.32136(16) 0.0258(7) Uani 1 1 d . . . H78 H 0.8016 0.5638 0.3149 0.031 Uiso 1 1 calc R . . C79 C 0.4405(3) 0.66621(19) 0.16471(15) 0.0227(6) Uani 1 1 d . . . C80 C 0.3491(3) 0.6459(2) 0.13535(18) 0.0300(8) Uani 1 1 d . . . H80 H 0.2808 0.6841 0.1232 0.036 Uiso 1 1 calc R . . C81 C 0.3582(4) 0.5700(2) 0.1241(2) 0.0354(9) Uani 1 1 d . . . H81 H 0.2959 0.5567 0.1041 0.042 Uiso 1 1 calc R . . C82 C 0.4567(4) 0.5134(2) 0.14149(18) 0.0353(9) Uani 1 1 d . . . H82 H 0.4614 0.4612 0.1344 0.042 Uiso 1 1 calc R . . C83 C 0.5479(4) 0.5337(2) 0.16929(19) 0.0370(9) Uani 1 1 d . . . H83 H 0.6171 0.4957 0.1803 0.044 Uiso 1 1 calc R . . C84 C 0.5395(4) 0.6095(2) 0.18135(17) 0.0287(7) Uani 1 1 d . . . H84 H 0.6024 0.6224 0.2012 0.034 Uiso 1 1 calc R . . C85 C 0.2778(3) 0.8080(2) 0.17455(16) 0.0228(6) Uani 1 1 d . . . C86 C 0.2485(3) 0.8854(2) 0.13641(17) 0.0282(7) Uani 1 1 d . . . H86 H 0.3137 0.9160 0.1115 0.034 Uiso 1 1 calc R . . C87 C 0.1250(3) 0.9182(2) 0.1343(2) 0.0329(8) Uani 1 1 d . . . H87 H 0.1069 0.9711 0.1084 0.040 Uiso 1 1 calc R . . C88 C 0.0297(3) 0.8745(2) 0.1696(2) 0.0351(9) Uani 1 1 d . . . H88 H -0.0543 0.8965 0.1675 0.042 Uiso 1 1 calc R . . C89 C 0.0564(3) 0.7983(2) 0.20811(19) 0.0317(8) Uani 1 1 d . . . H89 H -0.0095 0.7680 0.2326 0.038 Uiso 1 1 calc R . . C90 C 0.1788(3) 0.7658(2) 0.21129(17) 0.0269(7) Uani 1 1 d . . . H90 H 0.1958 0.7140 0.2389 0.032 Uiso 1 1 calc R . . C91 C 0.5282(3) 0.82349(19) 0.11106(16) 0.0229(6) Uani 1 1 d . . . C92 C 0.4916(4) 0.8379(2) 0.04981(17) 0.0290(7) Uani 1 1 d . . . H92 H 0.4231 0.8127 0.0449 0.035 Uiso 1 1 calc R . . C93 C 0.5537(4) 0.8880(2) -0.00335(17) 0.0333(8) Uani 1 1 d . . . H93 H 0.5269 0.8986 -0.0443 0.040 Uiso 1 1 calc R . . C94 C 0.6559(4) 0.9226(2) 0.00421(18) 0.0338(8) Uani 1 1 d . . . H94 H 0.6986 0.9578 -0.0318 0.041 Uiso 1 1 calc R . . C95 C 0.6963(4) 0.9064(2) 0.06350(18) 0.0327(8) Uani 1 1 d . . . H95 H 0.7684 0.9292 0.0671 0.039 Uiso 1 1 calc R . . C96 C 0.6333(3) 0.85704(19) 0.11857(16) 0.0236(7) 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 Cu1 0.0193(2) 0.01791(19) 0.0224(2) -0.00373(15) -0.00160(15) -0.00065(15) Cu2 0.01939(19) 0.01690(19) 0.02021(19) -0.00212(14) -0.00221(15) -0.00081(14) S1 0.0191(4) 0.0245(4) 0.0307(4) -0.0024(3) -0.0006(3) -0.0033(3) S2 0.0194(4) 0.0224(4) 0.0282(4) -0.0030(3) -0.0006(3) -0.0032(3) P1 0.0185(4) 0.0153(4) 0.0237(4) -0.0042(3) -0.0020(3) -0.0002(3) P2 0.0186(4) 0.0156(4) 0.0234(4) -0.0037(3) -0.0028(3) 0.0012(3) P3 0.0204(4) 0.0182(4) 0.0233(4) -0.0044(3) -0.0022(3) -0.0015(3) P4 0.0209(4) 0.0159(4) 0.0226(4) -0.0037(3) -0.0020(3) 0.0008(3) P5 0.0210(4) 0.0165(4) 0.0207(4) -0.0028(3) -0.0026(3) 0.0022(3) P6 0.0192(4) 0.0179(4) 0.0203(4) -0.0030(3) -0.0022(3) -0.0007(3) C1 0.0209(16) 0.0174(15) 0.0329(18) -0.0077(13) -0.0080(13) 0.0032(12) C2 0.0199(16) 0.0275(18) 0.042(2) -0.0099(16) -0.0022(15) 0.0013(14) C3 0.0246(19) 0.031(2) 0.071(3) -0.021(2) -0.0099(19) -0.0021(15) C4 0.035(2) 0.034(2) 0.074(3) -0.030(2) -0.025(2) 0.0069(17) C5 0.048(3) 0.039(2) 0.049(3) -0.025(2) -0.021(2) 0.0062(19) C6 0.036(2) 0.0252(18) 0.037(2) -0.0122(15) -0.0120(16) 0.0008(15) C7 0.0234(16) 0.0159(14) 0.0219(15) -0.0021(12) -0.0016(12) 0.0005(12) C8 0.0239(16) 0.0211(16) 0.0271(17) -0.0035(13) -0.0023(13) -0.0016(13) C9 0.0346(19) 0.0171(15) 0.0300(18) -0.0001(13) -0.0039(15) -0.0013(14) C10 0.0257(18) 0.0250(17) 0.0336(19) -0.0043(14) -0.0053(14) 0.0029(14) C11 0.0221(17) 0.0270(18) 0.042(2) -0.0063(15) -0.0069(15) -0.0004(14) C12 0.0228(16) 0.0192(16) 0.0345(18) -0.0038(13) -0.0036(14) 0.0006(13) C13 0.0211(16) 0.0202(15) 0.0241(16) -0.0039(12) -0.0032(12) -0.0003(12) C14 0.0236(16) 0.0240(16) 0.0218(15) -0.0031(13) -0.0022(13) 0.0007(13) C15 0.0262(17) 0.0289(18) 0.0241(16) -0.0031(14) 0.0027(13) -0.0012(14) C16 0.0269(17) 0.0225(16) 0.0261(17) -0.0016(13) 0.0001(13) -0.0042(13) C17 0.0228(16) 0.0180(15) 0.0298(17) -0.0046(13) -0.0048(13) 0.0008(12) C18 0.0192(15) 0.0178(15) 0.0230(15) -0.0034(12) -0.0056(12) 0.0030(12) C19 0.0215(16) 0.0180(15) 0.0260(16) -0.0045(12) -0.0002(12) -0.0010(12) C20 0.047(2) 0.0223(18) 0.045(2) -0.0128(16) -0.0241(19) 0.0076(16) C21 0.046(2) 0.0223(18) 0.054(3) -0.0091(17) -0.024(2) 0.0068(17) C22 0.034(2) 0.0187(16) 0.041(2) -0.0091(15) -0.0063(16) 0.0034(14) C23 0.064(3) 0.0215(18) 0.052(3) -0.0108(17) -0.029(2) -0.0026(18) C24 0.046(2) 0.0237(18) 0.045(2) -0.0074(16) -0.0230(19) -0.0010(16) C25 0.0204(15) 0.0141(14) 0.0299(17) -0.0045(12) -0.0063(13) 0.0034(12) C26 0.0274(18) 0.0225(17) 0.0361(19) -0.0042(14) -0.0094(15) -0.0011(14) C27 0.042(2) 0.0259(18) 0.039(2) -0.0075(15) -0.0177(18) -0.0007(16) C28 0.035(2) 0.0258(19) 0.055(3) -0.0089(17) -0.0207(19) -0.0051(16) C29 0.0234(18) 0.0256(18) 0.054(2) -0.0064(17) -0.0077(17) -0.0026(14) C30 0.0232(17) 0.0238(17) 0.0372(19) -0.0058(14) -0.0052(14) 0.0006(13) C31 0.0294(18) 0.0189(15) 0.0271(17) -0.0041(13) -0.0132(14) 0.0028(13) C32 0.032(2) 0.0309(19) 0.0340(19) -0.0114(16) -0.0087(16) 0.0068(15) C33 0.054(3) 0.035(2) 0.041(2) -0.0194(18) -0.020(2) 0.020(2) C34 0.059(3) 0.027(2) 0.054(3) -0.0124(19) -0.033(2) 0.0063(19) C35 0.046(2) 0.029(2) 0.053(3) -0.0039(18) -0.025(2) -0.0059(18) C36 0.038(2) 0.0224(17) 0.039(2) -0.0014(15) -0.0121(17) -0.0047(15) C37 0.0228(16) 0.0214(16) 0.0263(16) 0.0000(13) -0.0034(13) -0.0024(13) C38 0.035(2) 0.0255(18) 0.035(2) 0.0003(15) -0.0112(16) -0.0056(15) C39 0.042(2) 0.032(2) 0.045(2) 0.0117(18) -0.0229(19) -0.0105(18) C40 0.031(2) 0.050(3) 0.054(3) 0.009(2) -0.014(2) 0.0053(19) C41 0.035(2) 0.051(3) 0.054(3) -0.012(2) -0.007(2) 0.015(2) C42 0.0292(19) 0.0316(19) 0.0331(19) -0.0043(15) -0.0034(15) 0.0042(15) C43 0.0255(17) 0.0184(15) 0.0239(16) -0.0070(12) 0.0023(13) -0.0002(12) C44 0.034(2) 0.0306(19) 0.0240(17) -0.0075(14) 0.0020(14) -0.0004(15) C45 0.040(2) 0.035(2) 0.0224(17) -0.0034(15) 0.0033(15) 0.0042(17) C46 0.033(2) 0.0247(18) 0.0312(19) 0.0001(14) 0.0082(15) 0.0022(15) C47 0.0253(17) 0.0220(17) 0.037(2) -0.0024(14) 0.0054(15) -0.0006(14) C48 0.0237(16) 0.0160(15) 0.0267(16) -0.0024(12) 0.0040(13) 0.0023(12) C49 0.0240(16) 0.0166(14) 0.0207(15) -0.0028(12) -0.0005(12) 0.0021(12) C50 0.0268(18) 0.0243(17) 0.039(2) -0.0154(15) -0.0079(15) 0.0056(14) C51 0.0292(19) 0.035(2) 0.039(2) -0.0154(17) -0.0065(16) 0.0052(16) C52 0.0299(19) 0.0252(18) 0.0322(19) -0.0034(14) -0.0013(15) 0.0080(14) C53 0.033(2) 0.0193(16) 0.039(2) -0.0052(15) 0.0004(16) 0.0019(14) C54 0.0267(17) 0.0201(16) 0.038(2) -0.0086(14) -0.0030(15) -0.0022(13) C55 0.0302(18) 0.0169(15) 0.0356(19) -0.0060(13) -0.0138(15) 0.0026(13) C56 0.0314(19) 0.0244(18) 0.045(2) -0.0106(16) -0.0084(17) -0.0022(15) C57 0.027(2) 0.0268(19) 0.077(3) -0.012(2) -0.017(2) -0.0025(16) C58 0.063(3) 0.033(2) 0.073(3) -0.006(2) -0.048(3) -0.004(2) C59 0.094(4) 0.040(2) 0.046(3) -0.001(2) -0.039(3) -0.016(3) C60 0.068(3) 0.041(2) 0.036(2) -0.0041(18) -0.020(2) -0.018(2) C61 0.0259(17) 0.0202(15) 0.0213(15) -0.0044(12) -0.0013(13) -0.0006(13) C62 0.0293(18) 0.0230(17) 0.0266(17) -0.0043(13) -0.0001(14) 0.0026(14) C63 0.034(2) 0.033(2) 0.0287(18) -0.0044(15) 0.0065(15) 0.0010(16) C64 0.039(2) 0.0283(19) 0.0240(17) 0.0039(14) 0.0008(15) 0.0017(16) C65 0.037(2) 0.0218(17) 0.0259(17) 0.0002(13) 0.0002(15) 0.0032(14) C66 0.0253(16) 0.0188(15) 0.0222(15) -0.0014(12) -0.0039(13) 0.0031(12) C67 0.0279(18) 0.0228(16) 0.0287(17) -0.0113(13) -0.0073(14) 0.0066(13) C68 0.040(2) 0.0310(19) 0.034(2) -0.0087(16) -0.0128(17) 0.0053(16) C69 0.053(3) 0.041(2) 0.038(2) -0.0191(19) -0.023(2) 0.013(2) C70 0.042(2) 0.049(3) 0.053(3) -0.029(2) -0.022(2) 0.009(2) C71 0.033(2) 0.046(2) 0.058(3) -0.018(2) -0.016(2) -0.0045(18) C72 0.0287(19) 0.0317(19) 0.038(2) -0.0068(16) -0.0106(16) -0.0013(15) C73 0.0266(17) 0.0161(14) 0.0184(14) 0.0002(11) -0.0041(12) 0.0041(12) C74 0.0298(18) 0.0204(16) 0.0304(18) -0.0030(13) 0.0010(14) -0.0036(14) C75 0.034(2) 0.0245(18) 0.037(2) -0.0057(15) 0.0009(16) -0.0083(15) C76 0.041(2) 0.0202(16) 0.0303(18) -0.0081(14) -0.0014(16) -0.0017(15) C77 0.0283(18) 0.0282(18) 0.0263(17) -0.0079(14) -0.0010(14) 0.0025(14) C78 0.0286(18) 0.0231(16) 0.0250(16) -0.0062(13) -0.0041(14) 0.0011(13) C79 0.0250(16) 0.0205(15) 0.0211(15) -0.0046(12) 0.0012(12) -0.0036(12) C80 0.0252(18) 0.0298(19) 0.036(2) -0.0115(15) -0.0040(15) -0.0011(14) C81 0.033(2) 0.033(2) 0.045(2) -0.0185(17) -0.0028(17) -0.0063(16) C82 0.053(2) 0.0201(17) 0.0306(19) -0.0082(14) 0.0050(17) -0.0052(16) C83 0.046(2) 0.0284(19) 0.0309(19) -0.0051(15) -0.0054(17) 0.0104(17) C84 0.0347(19) 0.0248(17) 0.0249(17) -0.0052(13) -0.0083(14) 0.0060(14) C85 0.0214(16) 0.0214(16) 0.0270(16) -0.0083(13) -0.0042(13) -0.0015(12) C86 0.0268(18) 0.0268(18) 0.0304(18) -0.0060(14) -0.0040(14) -0.0022(14) C87 0.0260(18) 0.0286(19) 0.042(2) -0.0066(16) -0.0066(16) 0.0027(15) C88 0.0212(17) 0.034(2) 0.054(3) -0.0178(18) -0.0107(17) 0.0037(15) C89 0.0268(18) 0.0300(19) 0.042(2) -0.0166(16) 0.0010(15) -0.0057(15) C90 0.0288(18) 0.0204(16) 0.0311(18) -0.0080(13) 0.0010(14) -0.0043(13) C91 0.0227(16) 0.0196(15) 0.0223(15) -0.0021(12) -0.0003(12) 0.0032(12) C92 0.035(2) 0.0279(18) 0.0241(17) -0.0094(14) -0.0025(14) 0.0023(15) C93 0.043(2) 0.0294(19) 0.0202(16) -0.0019(14) 0.0004(15) 0.0068(16) C94 0.042(2) 0.0241(18) 0.0268(18) 0.0007(14) 0.0071(16) -0.0022(15) C95 0.035(2) 0.0242(18) 0.0310(19) 0.0004(14) 0.0071(15) -0.0029(15) C96 0.0249(16) 0.0170(15) 0.0230(16) -0.0014(12) 0.0037(13) 0.0022(12) _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 P3 2.2568(10) . ? Cu1 P2 2.2904(9) . ? Cu1 S1 2.2984(9) . ? Cu1 P1 2.3033(9) . ? Cu2 P6 2.2553(9) . ? Cu2 P5 2.2732(9) . ? Cu2 S2 2.2833(9) . ? Cu2 P4 2.2913(9) . ? S1 C48 1.753(4) . ? S2 C96 1.757(4) . ? P1 C7 1.827(3) . ? P1 C1 1.833(3) . ? P1 C13 1.837(3) . ? P2 C19 1.832(3) . ? P2 C25 1.832(3) . ? P2 C18 1.839(3) . ? P3 C31 1.823(3) . ? P3 C43 1.824(3) . ? P3 C37 1.826(3) . ? P4 C55 1.828(4) . ? P4 C61 1.830(3) . ? P4 C49 1.834(3) . ? P5 C73 1.823(3) . ? P5 C67 1.825(4) . ? P5 C66 1.840(3) . ? P6 C91 1.814(3) . ? P6 C85 1.827(3) . ? P6 C79 1.835(3) . ? C1 C6 1.393(5) . ? C1 C2 1.405(5) . ? C2 C3 1.386(5) . ? C2 H2 0.9500 . ? C3 C4 1.382(7) . ? C3 H3 0.9500 . ? C4 C5 1.379(7) . ? C4 H4 0.9500 . ? C5 C6 1.389(5) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.391(4) . ? C7 C12 1.404(5) . ? C8 C9 1.392(5) . ? C8 H8 0.9500 . ? C9 C10 1.387(5) . ? C9 H9 0.9500 . ? C10 C11 1.394(5) . ? C10 H10 0.9500 . ? C11 C12 1.386(5) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.397(5) . ? C13 C18 1.412(4) . ? C14 C15 1.379(5) . ? C14 H14 0.9500 . ? C15 C16 1.388(5) . ? C15 H15 0.9500 . ? C16 C17 1.392(5) . ? C16 H16 0.9500 . ? C17 C18 1.384(4) . ? C17 H17 0.9500 . ? C19 C24 1.373(5) . ? C19 C20 1.388(5) . ? C20 C21 1.385(5) . ? C20 H20 0.9500 . ? C21 C22 1.374(5) . ? C21 H21 0.9500 . ? C22 C23 1.381(5) . ? C22 H22 0.9500 . ? C23 C24 1.391(5) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.384(5) . ? C25 C30 1.402(5) . ? C26 C27 1.397(5) . ? C26 H26 0.9500 . ? C27 C28 1.375(6) . ? C27 H27 0.9500 . ? C28 C29 1.395(6) . ? C28 H28 0.9500 . ? C29 C30 1.385(5) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.385(5) . ? C31 C36 1.400(5) . ? C32 C33 1.421(5) . ? C32 H32 0.9500 . ? C33 C34 1.370(7) . ? C33 H33 0.9500 . ? C34 C35 1.373(7) . ? C34 H34 0.9500 . ? C35 C36 1.389(5) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.395(5) . ? C37 C38 1.399(5) . ? C38 C39 1.390(5) . ? C38 H38 0.9500 . ? C39 C40 1.383(7) . ? C39 H39 0.9500 . ? C40 C41 1.375(7) . ? C40 H40 0.9500 . ? C41 C42 1.389(6) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.402(5) . ? C43 C48 1.410(5) . ? C44 C45 1.390(5) . ? C44 H44 0.9500 . ? C45 C46 1.378(6) . ? C45 H45 0.9500 . ? C46 C47 1.383(5) . ? C46 H46 0.9500 . ? C47 C48 1.414(5) . ? C47 H47 0.9500 . ? C49 C50 1.385(5) . ? C49 C54 1.397(5) . ? C50 C51 1.391(5) . ? C50 H50 0.9500 . ? C51 C52 1.386(5) . ? C51 H51 0.9500 . ? C52 C53 1.387(5) . ? C52 H52 0.9500 . ? C53 C54 1.390(5) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C60 1.387(6) . ? C55 C56 1.388(5) . ? C56 C57 1.397(5) . ? C56 H56 0.9500 . ? C57 C58 1.379(7) . ? C57 H57 0.9500 . ? C58 C59 1.373(7) . ? C58 H58 0.9500 . ? C59 C60 1.388(6) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C62 1.397(5) . ? C61 C66 1.410(5) . ? C62 C63 1.382(5) . ? C62 H62 0.9500 . ? C63 C64 1.384(5) . ? C63 H63 0.9500 . ? C64 C65 1.388(5) . ? C64 H64 0.9500 . ? C65 C66 1.397(5) . ? C65 H65 0.9500 . ? C67 C72 1.387(5) . ? C67 C68 1.399(5) . ? C68 C69 1.385(6) . ? C68 H68 0.9500 . ? C69 C70 1.386(7) . ? C69 H69 0.9500 . ? C70 C71 1.386(6) . ? C70 H70 0.9500 . ? C71 C72 1.391(5) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C73 C74 1.391(5) . ? C73 C78 1.403(5) . ? C74 C75 1.383(5) . ? C74 H74 0.9500 . ? C75 C76 1.392(5) . ? C75 H75 0.9500 . ? C76 C77 1.376(5) . ? C76 H76 0.9500 . ? C77 C78 1.384(5) . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? C79 C84 1.385(5) . ? C79 C80 1.401(5) . ? C80 C81 1.387(5) . ? C80 H80 0.9500 . ? C81 C82 1.384(6) . ? C81 H81 0.9500 . ? C82 C83 1.377(6) . ? C82 H82 0.9500 . ? C83 C84 1.393(5) . ? C83 H83 0.9500 . ? C84 H84 0.9500 . ? C85 C86 1.398(5) . ? C85 C90 1.398(5) . ? C86 C87 1.396(5) . ? C86 H86 0.9500 . ? C87 C88 1.372(5) . ? C87 H87 0.9500 . ? C88 C89 1.381(5) . ? C88 H88 0.9500 . ? C89 C90 1.385(5) . ? C89 H89 0.9500 . ? C90 H90 0.9500 . ? C91 C96 1.406(5) . ? C91 C92 1.408(5) . ? C92 C93 1.383(5) . ? C92 H92 0.9500 . ? C93 C94 1.387(6) . ? C93 H93 0.9500 . ? C94 C95 1.384(6) . ? C94 H94 0.9500 . ? C95 C96 1.407(5) . ? C95 H95 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P3 Cu1 P2 126.50(3) . . ? P3 Cu1 S1 90.93(3) . . ? P2 Cu1 S1 112.57(3) . . ? P3 Cu1 P1 126.02(3) . . ? P2 Cu1 P1 84.59(3) . . ? S1 Cu1 P1 118.91(4) . . ? P6 Cu2 P5 124.27(3) . . ? P6 Cu2 S2 92.13(3) . . ? P5 Cu2 S2 118.59(4) . . ? P6 Cu2 P4 122.98(3) . . ? P5 Cu2 P4 85.39(3) . . ? S2 Cu2 P4 116.45(4) . . ? C48 S1 Cu1 101.13(12) . . ? C96 S2 Cu2 101.41(11) . . ? C7 P1 C1 103.63(15) . . ? C7 P1 C13 102.76(15) . . ? C1 P1 C13 104.35(16) . . ? C7 P1 Cu1 125.00(11) . . ? C1 P1 Cu1 115.25(11) . . ? C13 P1 Cu1 103.42(11) . . ? C19 P2 C25 102.77(15) . . ? C19 P2 C18 104.37(15) . . ? C25 P2 C18 103.03(15) . . ? C19 P2 Cu1 131.23(11) . . ? C25 P2 Cu1 109.09(11) . . ? C18 P2 Cu1 103.23(10) . . ? C31 P3 C43 106.44(16) . . ? C31 P3 C37 102.08(16) . . ? C43 P3 C37 102.37(15) . . ? C31 P3 Cu1 114.78(11) . . ? C43 P3 Cu1 103.14(12) . . ? C37 P3 Cu1 126.07(12) . . ? C55 P4 C61 103.35(16) . . ? C55 P4 C49 103.50(15) . . ? C61 P4 C49 103.09(15) . . ? C55 P4 Cu2 113.85(13) . . ? C61 P4 Cu2 103.06(11) . . ? C49 P4 Cu2 127.15(11) . . ? C73 P5 C67 102.11(15) . . ? C73 P5 C66 105.95(15) . . ? C67 P5 C66 101.47(16) . . ? C73 P5 Cu2 124.26(11) . . ? C67 P5 Cu2 116.65(12) . . ? C66 P5 Cu2 103.78(10) . . ? C91 P6 C85 103.97(15) . . ? C91 P6 C79 104.19(15) . . ? C85 P6 C79 102.98(15) . . ? C91 P6 Cu2 102.70(12) . . ? C85 P6 Cu2 120.80(11) . . ? C79 P6 Cu2 119.96(11) . . ? C6 C1 C2 118.9(3) . . ? C6 C1 P1 123.3(3) . . ? C2 C1 P1 117.7(3) . . ? C3 C2 C1 120.0(4) . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C4 C3 C2 120.4(4) . . ? C4 C3 H3 119.8 . . ? C2 C3 H3 119.8 . . ? C5 C4 C3 120.0(4) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 120.4(4) . . ? C4 C5 H5 119.8 . . ? C6 C5 H5 119.8 . . ? C5 C6 C1 120.2(4) . . ? C5 C6 H6 119.9 . . ? C1 C6 H6 119.9 . . ? C8 C7 C12 118.3(3) . . ? C8 C7 P1 121.5(3) . . ? C12 C7 P1 119.9(2) . . ? C7 C8 C9 120.8(3) . . ? C7 C8 H8 119.6 . . ? C9 C8 H8 119.6 . . ? C10 C9 C8 120.3(3) . . ? C10 C9 H9 119.8 . . ? C8 C9 H9 119.8 . . ? C9 C10 C11 119.5(3) . . ? C9 C10 H10 120.3 . . ? C11 C10 H10 120.3 . . ? C12 C11 C10 120.1(3) . . ? C12 C11 H11 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C12 C7 120.9(3) . . ? C11 C12 H12 119.6 . . ? C7 C12 H12 119.6 . . ? C14 C13 C18 118.4(3) . . ? C14 C13 P1 123.8(2) . . ? C18 C13 P1 117.7(2) . . ? C15 C14 C13 120.9(3) . . ? C15 C14 H14 119.6 . . ? C13 C14 H14 119.6 . . ? C14 C15 C16 120.6(3) . . ? C14 C15 H15 119.7 . . ? C16 C15 H15 119.7 . . ? C15 C16 C17 119.2(3) . . ? C15 C16 H16 120.4 . . ? C17 C16 H16 120.4 . . ? C18 C17 C16 120.7(3) . . ? C18 C17 H17 119.6 . . ? C16 C17 H17 119.6 . . ? C17 C18 C13 120.0(3) . . ? C17 C18 P2 123.4(2) . . ? C13 C18 P2 116.6(2) . . ? C24 C19 C20 118.3(3) . . ? C24 C19 P2 118.7(3) . . ? C20 C19 P2 122.9(3) . . ? C21 C20 C19 120.8(4) . . ? C21 C20 H20 119.6 . . ? C19 C20 H20 119.6 . . ? C22 C21 C20 120.5(4) . . ? C22 C21 H21 119.7 . . ? C20 C21 H21 119.7 . . ? C21 C22 C23 119.0(3) . . ? C21 C22 H22 120.5 . . ? C23 C22 H22 120.5 . . ? C22 C23 C24 120.3(4) . . ? C22 C23 H23 119.8 . . ? C24 C23 H23 119.8 . . ? C19 C24 C23 121.0(4) . . ? C19 C24 H24 119.5 . . ? C23 C24 H24 119.5 . . ? C26 C25 C30 119.3(3) . . ? C26 C25 P2 123.8(3) . . ? C30 C25 P2 116.9(3) . . ? C25 C26 C27 120.1(4) . . ? C25 C26 H26 120.0 . . ? C27 C26 H26 120.0 . . ? C28 C27 C26 120.6(4) . . ? C28 C27 H27 119.7 . . ? C26 C27 H27 119.7 . . ? C27 C28 C29 119.7(4) . . ? C27 C28 H28 120.2 . . ? C29 C28 H28 120.2 . . ? C30 C29 C28 120.1(4) . . ? C30 C29 H29 120.0 . . ? C28 C29 H29 120.0 . . ? C29 C30 C25 120.2(4) . . ? C29 C30 H30 119.9 . . ? C25 C30 H30 119.9 . . ? C32 C31 C36 118.8(3) . . ? C32 C31 P3 122.7(3) . . ? C36 C31 P3 118.4(3) . . ? C31 C32 C33 119.7(4) . . ? C31 C32 H32 120.1 . . ? C33 C32 H32 120.1 . . ? C34 C33 C32 119.8(4) . . ? C34 C33 H33 120.1 . . ? C32 C33 H33 120.1 . . ? C33 C34 C35 121.0(4) . . ? C33 C34 H34 119.5 . . ? C35 C34 H34 119.5 . . ? C34 C35 C36 119.5(4) . . ? C34 C35 H35 120.2 . . ? C36 C35 H35 120.2 . . ? C35 C36 C31 121.1(4) . . ? C35 C36 H36 119.4 . . ? C31 C36 H36 119.4 . . ? C42 C37 C38 118.6(3) . . ? C42 C37 P3 117.8(3) . . ? C38 C37 P3 123.5(3) . . ? C39 C38 C37 120.3(4) . . ? C39 C38 H38 119.8 . . ? C37 C38 H38 119.8 . . ? C40 C39 C38 120.0(4) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C41 C40 C39 120.3(4) . . ? C41 C40 H40 119.8 . . ? C39 C40 H40 119.8 . . ? C40 C41 C42 120.0(4) . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C41 C42 C37 120.6(4) . . ? C41 C42 H42 119.7 . . ? C37 C42 H42 119.7 . . ? C44 C43 C48 120.0(3) . . ? C44 C43 P3 122.0(3) . . ? C48 C43 P3 117.8(3) . . ? C45 C44 C43 121.1(4) . . ? C45 C44 H44 119.4 . . ? C43 C44 H44 119.4 . . ? C46 C45 C44 119.2(4) . . ? C46 C45 H45 120.4 . . ? C44 C45 H45 120.4 . . ? C45 C46 C47 120.7(3) . . ? C45 C46 H46 119.7 . . ? C47 C46 H46 119.7 . . ? C46 C47 C48 121.5(4) . . ? C46 C47 H47 119.3 . . ? C48 C47 H47 119.3 . . ? C43 C48 C47 117.5(3) . . ? C43 C48 S1 124.0(3) . . ? C47 C48 S1 118.6(3) . . ? C50 C49 C54 119.3(3) . . ? C50 C49 P4 117.6(2) . . ? C54 C49 P4 123.1(3) . . ? C49 C50 C51 120.7(3) . . ? C49 C50 H50 119.6 . . ? C51 C50 H50 119.6 . . ? C52 C51 C50 119.7(4) . . ? C52 C51 H51 120.1 . . ? C50 C51 H51 120.1 . . ? C51 C52 C53 120.0(3) . . ? C51 C52 H52 120.0 . . ? C53 C52 H52 120.0 . . ? C52 C53 C54 120.3(3) . . ? C52 C53 H53 119.9 . . ? C54 C53 H53 119.9 . . ? C53 C54 C49 120.0(3) . . ? C53 C54 H54 120.0 . . ? C49 C54 H54 120.0 . . ? C60 C55 C56 118.9(4) . . ? C60 C55 P4 123.3(3) . . ? C56 C55 P4 117.7(3) . . ? C55 C56 C57 120.2(4) . . ? C55 C56 H56 119.9 . . ? C57 C56 H56 119.9 . . ? C58 C57 C56 120.1(4) . . ? C58 C57 H57 119.9 . . ? C56 C57 H57 119.9 . . ? C59 C58 C57 119.8(4) . . ? C59 C58 H58 120.1 . . ? C57 C58 H58 120.1 . . ? C58 C59 C60 120.5(5) . . ? C58 C59 H59 119.7 . . ? C60 C59 H59 119.7 . . ? C55 C60 C59 120.5(4) . . ? C55 C60 H60 119.8 . . ? C59 C60 H60 119.8 . . ? C62 C61 C66 118.8(3) . . ? C62 C61 P4 122.7(3) . . ? C66 C61 P4 118.6(2) . . ? C63 C62 C61 121.3(3) . . ? C63 C62 H62 119.3 . . ? C61 C62 H62 119.3 . . ? C62 C63 C64 119.9(3) . . ? C62 C63 H63 120.1 . . ? C64 C63 H63 120.1 . . ? C63 C64 C65 119.9(3) . . ? C63 C64 H64 120.0 . . ? C65 C64 H64 120.0 . . ? C64 C65 C66 120.9(3) . . ? C64 C65 H65 119.6 . . ? C66 C65 H65 119.6 . . ? C65 C66 C61 119.2(3) . . ? C65 C66 P5 124.5(3) . . ? C61 C66 P5 116.1(2) . . ? C72 C67 C68 118.5(3) . . ? C72 C67 P5 120.4(3) . . ? C68 C67 P5 121.2(3) . . ? C69 C68 C67 120.5(4) . . ? C69 C68 H68 119.7 . . ? C67 C68 H68 119.7 . . ? C68 C69 C70 120.4(4) . . ? C68 C69 H69 119.8 . . ? C70 C69 H69 119.8 . . ? C71 C70 C69 119.6(4) . . ? C71 C70 H70 120.2 . . ? C69 C70 H70 120.2 . . ? C70 C71 C72 119.9(4) . . ? C70 C71 H71 120.1 . . ? C72 C71 H71 120.1 . . ? C67 C72 C71 121.1(4) . . ? C67 C72 H72 119.4 . . ? C71 C72 H72 119.4 . . ? C74 C73 C78 118.5(3) . . ? C74 C73 P5 121.6(3) . . ? C78 C73 P5 119.4(3) . . ? C75 C74 C73 120.3(3) . . ? C75 C74 H74 119.8 . . ? C73 C74 H74 119.8 . . ? C74 C75 C76 120.7(3) . . ? C74 C75 H75 119.6 . . ? C76 C75 H75 119.6 . . ? C77 C76 C75 119.3(3) . . ? C77 C76 H76 120.4 . . ? C75 C76 H76 120.4 . . ? C76 C77 C78 120.4(3) . . ? C76 C77 H77 119.8 . . ? C78 C77 H77 119.8 . . ? C77 C78 C73 120.7(3) . . ? C77 C78 H78 119.7 . . ? C73 C78 H78 119.7 . . ? C84 C79 C80 118.6(3) . . ? C84 C79 P6 117.6(3) . . ? C80 C79 P6 123.8(3) . . ? C81 C80 C79 120.0(3) . . ? C81 C80 H80 120.0 . . ? C79 C80 H80 120.0 . . ? C82 C81 C80 120.9(4) . . ? C82 C81 H81 119.5 . . ? C80 C81 H81 119.5 . . ? C83 C82 C81 119.2(3) . . ? C83 C82 H82 120.4 . . ? C81 C82 H82 120.4 . . ? C82 C83 C84 120.5(4) . . ? C82 C83 H83 119.8 . . ? C84 C83 H83 119.8 . . ? C79 C84 C83 120.7(4) . . ? C79 C84 H84 119.6 . . ? C83 C84 H84 119.6 . . ? C86 C85 C90 117.4(3) . . ? C86 C85 P6 122.4(3) . . ? C90 C85 P6 120.1(3) . . ? C87 C86 C85 121.1(3) . . ? C87 C86 H86 119.4 . . ? C85 C86 H86 119.4 . . ? C88 C87 C86 120.1(4) . . ? C88 C87 H87 119.9 . . ? C86 C87 H87 119.9 . . ? C87 C88 C89 119.8(3) . . ? C87 C88 H88 120.1 . . ? C89 C88 H88 120.1 . . ? C88 C89 C90 120.4(4) . . ? C88 C89 H89 119.8 . . ? C90 C89 H89 119.8 . . ? C89 C90 C85 121.2(3) . . ? C89 C90 H90 119.4 . . ? C85 C90 H90 119.4 . . ? C96 C91 C92 120.0(3) . . ? C96 C91 P6 118.9(2) . . ? C92 C91 P6 121.0(3) . . ? C93 C92 C91 121.3(4) . . ? C93 C92 H92 119.4 . . ? C91 C92 H92 119.4 . . ? C92 C93 C94 118.7(4) . . ? C92 C93 H93 120.6 . . ? C94 C93 H93 120.6 . . ? C95 C94 C93 120.8(3) . . ? C95 C94 H94 119.6 . . ? C93 C94 H94 119.6 . . ? C94 C95 C96 121.5(4) . . ? C94 C95 H95 119.2 . . ? C96 C95 H95 119.2 . . ? C91 C96 C95 117.5(3) . . ? C91 C96 S2 123.9(2) . . ? C95 C96 S2 118.6(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 P3 Cu1 S1 C48 -15.36(11) . . . . ? P2 Cu1 S1 C48 -145.97(11) . . . . ? P1 Cu1 S1 C48 117.55(11) . . . . ? P6 Cu2 S2 C96 8.40(11) . . . . ? P5 Cu2 S2 C96 139.85(11) . . . . ? P4 Cu2 S2 C96 -120.42(11) . . . . ? P3 Cu1 P1 C7 14.96(14) . . . . ? P2 Cu1 P1 C7 147.01(13) . . . . ? S1 Cu1 P1 C7 -100.15(13) . . . . ? P3 Cu1 P1 C1 145.37(12) . . . . ? P2 Cu1 P1 C1 -82.58(12) . . . . ? S1 Cu1 P1 C1 30.25(13) . . . . ? P3 Cu1 P1 C13 -101.41(11) . . . . ? P2 Cu1 P1 C13 30.64(11) . . . . ? S1 Cu1 P1 C13 143.48(11) . . . . ? P3 Cu1 P2 C19 -24.11(16) . . . . ? S1 Cu1 P2 C19 85.12(15) . . . . ? P1 Cu1 P2 C19 -155.77(15) . . . . ? P3 Cu1 P2 C25 -152.02(12) . . . . ? S1 Cu1 P2 C25 -42.79(12) . . . . ? P1 Cu1 P2 C25 76.33(12) . . . . ? P3 Cu1 P2 C18 98.93(11) . . . . ? S1 Cu1 P2 C18 -151.84(11) . . . . ? P1 Cu1 P2 C18 -32.73(11) . . . . ? P2 Cu1 P3 C31 17.00(14) . . . . ? S1 Cu1 P3 C31 -102.31(14) . . . . ? P1 Cu1 P3 C31 130.13(13) . . . . ? P2 Cu1 P3 C43 132.34(11) . . . . ? S1 Cu1 P3 C43 13.03(11) . . . . ? P1 Cu1 P3 C43 -114.53(11) . . . . ? P2 Cu1 P3 C37 -111.42(14) . . . . ? S1 Cu1 P3 C37 129.27(14) . . . . ? P1 Cu1 P3 C37 1.71(15) . . . . ? P6 Cu2 P4 C55 -150.10(12) . . . . ? P5 Cu2 P4 C55 81.50(12) . . . . ? S2 Cu2 P4 C55 -38.25(13) . . . . ? P6 Cu2 P4 C61 98.70(12) . . . . ? P5 Cu2 P4 C61 -29.70(12) . . . . ? S2 Cu2 P4 C61 -149.45(12) . . . . ? P6 Cu2 P4 C49 -19.17(14) . . . . ? P5 Cu2 P4 C49 -147.56(14) . . . . ? S2 Cu2 P4 C49 92.69(14) . . . . ? P6 Cu2 P5 C73 24.34(15) . . . . ? S2 Cu2 P5 C73 -90.66(14) . . . . ? P4 Cu2 P5 C73 151.63(14) . . . . ? P6 Cu2 P5 C67 153.09(12) . . . . ? S2 Cu2 P5 C67 38.09(13) . . . . ? P4 Cu2 P5 C67 -79.62(13) . . . . ? P6 Cu2 P5 C66 -96.29(12) . . . . ? S2 Cu2 P5 C66 148.71(12) . . . . ? P4 Cu2 P5 C66 31.00(12) . . . . ? P5 Cu2 P6 C91 -134.00(11) . . . . ? S2 Cu2 P6 C91 -6.78(11) . . . . ? P4 Cu2 P6 C91 116.96(11) . . . . ? P5 Cu2 P6 C85 111.02(13) . . . . ? S2 Cu2 P6 C85 -121.77(13) . . . . ? P4 Cu2 P6 C85 1.97(14) . . . . ? P5 Cu2 P6 C79 -19.17(13) . . . . ? S2 Cu2 P6 C79 108.05(13) . . . . ? P4 Cu2 P6 C79 -128.21(12) . . . . ? C7 P1 C1 C6 -77.1(3) . . . . ? C13 P1 C1 C6 30.1(3) . . . . ? Cu1 P1 C1 C6 142.8(3) . . . . ? C7 P1 C1 C2 105.0(3) . . . . ? C13 P1 C1 C2 -147.7(3) . . . . ? Cu1 P1 C1 C2 -35.0(3) . . . . ? C6 C1 C2 C3 0.4(5) . . . . ? P1 C1 C2 C3 178.3(3) . . . . ? C1 C2 C3 C4 -1.0(6) . . . . ? C2 C3 C4 C5 1.1(6) . . . . ? C3 C4 C5 C6 -0.5(6) . . . . ? C4 C5 C6 C1 -0.2(6) . . . . ? C2 C1 C6 C5 0.3(5) . . . . ? P1 C1 C6 C5 -177.5(3) . . . . ? C1 P1 C7 C8 -34.5(3) . . . . ? C13 P1 C7 C8 -142.9(3) . . . . ? Cu1 P1 C7 C8 100.4(3) . . . . ? C1 P1 C7 C12 151.4(3) . . . . ? C13 P1 C7 C12 42.9(3) . . . . ? Cu1 P1 C7 C12 -73.8(3) . . . . ? C12 C7 C8 C9 -2.7(5) . . . . ? P1 C7 C8 C9 -176.9(3) . . . . ? C7 C8 C9 C10 -0.1(5) . . . . ? C8 C9 C10 C11 2.4(6) . . . . ? C9 C10 C11 C12 -1.8(6) . . . . ? C10 C11 C12 C7 -1.1(6) . . . . ? C8 C7 C12 C11 3.3(5) . . . . ? P1 C7 C12 C11 177.7(3) . . . . ? C7 P1 C13 C14 23.6(3) . . . . ? C1 P1 C13 C14 -84.3(3) . . . . ? Cu1 P1 C13 C14 154.8(3) . . . . ? C7 P1 C13 C18 -153.3(3) . . . . ? C1 P1 C13 C18 98.8(3) . . . . ? Cu1 P1 C13 C18 -22.1(3) . . . . ? C18 C13 C14 C15 4.1(5) . . . . ? P1 C13 C14 C15 -172.7(3) . . . . ? C13 C14 C15 C16 -1.0(5) . . . . ? C14 C15 C16 C17 -2.8(5) . . . . ? C15 C16 C17 C18 3.5(5) . . . . ? C16 C17 C18 C13 -0.3(5) . . . . ? C16 C17 C18 P2 178.1(3) . . . . ? C14 C13 C18 C17 -3.5(5) . . . . ? P1 C13 C18 C17 173.6(3) . . . . ? C14 C13 C18 P2 178.0(2) . . . . ? P1 C13 C18 P2 -4.9(4) . . . . ? C19 P2 C18 C17 -9.4(3) . . . . ? C25 P2 C18 C17 97.7(3) . . . . ? Cu1 P2 C18 C17 -148.8(3) . . . . ? C19 P2 C18 C13 169.1(3) . . . . ? C25 P2 C18 C13 -83.9(3) . . . . ? Cu1 P2 C18 C13 29.7(3) . . . . ? C25 P2 C19 C24 161.0(3) . . . . ? C18 P2 C19 C24 -91.7(3) . . . . ? Cu1 P2 C19 C24 30.9(4) . . . . ? C25 P2 C19 C20 -19.0(4) . . . . ? C18 P2 C19 C20 88.3(3) . . . . ? Cu1 P2 C19 C20 -149.1(3) . . . . ? C24 C19 C20 C21 -0.3(6) . . . . ? P2 C19 C20 C21 179.7(3) . . . . ? C19 C20 C21 C22 0.1(7) . . . . ? C20 C21 C22 C23 0.2(7) . . . . ? C21 C22 C23 C24 -0.1(7) . . . . ? C20 C19 C24 C23 0.4(6) . . . . ? P2 C19 C24 C23 -179.6(4) . . . . ? C22 C23 C24 C19 -0.2(7) . . . . ? C19 P2 C25 C26 100.9(3) . . . . ? C18 P2 C25 C26 -7.4(3) . . . . ? Cu1 P2 C25 C26 -116.6(3) . . . . ? C19 P2 C25 C30 -81.2(3) . . . . ? C18 P2 C25 C30 170.5(2) . . . . ? Cu1 P2 C25 C30 61.3(3) . . . . ? C30 C25 C26 C27 0.3(5) . . . . ? P2 C25 C26 C27 178.1(3) . . . . ? C25 C26 C27 C28 1.2(5) . . . . ? C26 C27 C28 C29 -1.3(6) . . . . ? C27 C28 C29 C30 -0.2(6) . . . . ? C28 C29 C30 C25 1.7(5) . . . . ? C26 C25 C30 C29 -1.7(5) . . . . ? P2 C25 C30 C29 -179.7(3) . . . . ? C43 P3 C31 C32 -21.6(3) . . . . ? C37 P3 C31 C32 -128.5(3) . . . . ? Cu1 P3 C31 C32 91.9(3) . . . . ? C43 P3 C31 C36 163.1(3) . . . . ? C37 P3 C31 C36 56.1(3) . . . . ? Cu1 P3 C31 C36 -83.5(3) . . . . ? C36 C31 C32 C33 -0.1(5) . . . . ? P3 C31 C32 C33 -175.5(3) . . . . ? C31 C32 C33 C34 -0.7(6) . . . . ? C32 C33 C34 C35 1.2(6) . . . . ? C33 C34 C35 C36 -0.7(6) . . . . ? C34 C35 C36 C31 -0.2(6) . . . . ? C32 C31 C36 C35 0.6(5) . . . . ? P3 C31 C36 C35 176.1(3) . . . . ? C31 P3 C37 C42 -153.0(3) . . . . ? C43 P3 C37 C42 96.9(3) . . . . ? Cu1 P3 C37 C42 -19.7(3) . . . . ? C31 P3 C37 C38 28.3(3) . . . . ? C43 P3 C37 C38 -81.8(3) . . . . ? Cu1 P3 C37 C38 161.7(2) . . . . ? C42 C37 C38 C39 1.9(5) . . . . ? P3 C37 C38 C39 -179.4(3) . . . . ? C37 C38 C39 C40 -1.9(6) . . . . ? C38 C39 C40 C41 0.3(7) . . . . ? C39 C40 C41 C42 1.3(7) . . . . ? C40 C41 C42 C37 -1.2(7) . . . . ? C38 C37 C42 C41 -0.4(6) . . . . ? P3 C37 C42 C41 -179.1(3) . . . . ? C31 P3 C43 C44 -71.8(3) . . . . ? C37 P3 C43 C44 35.0(3) . . . . ? Cu1 P3 C43 C44 167.1(3) . . . . ? C31 P3 C43 C48 114.0(3) . . . . ? C37 P3 C43 C48 -139.3(3) . . . . ? Cu1 P3 C43 C48 -7.2(3) . . . . ? C48 C43 C44 C45 2.5(5) . . . . ? P3 C43 C44 C45 -171.6(3) . . . . ? C43 C44 C45 C46 -0.3(6) . . . . ? C44 C45 C46 C47 -2.0(6) . . . . ? C45 C46 C47 C48 2.2(5) . . . . ? C44 C43 C48 C47 -2.4(5) . . . . ? P3 C43 C48 C47 172.0(2) . . . . ? C44 C43 C48 S1 178.9(3) . . . . ? P3 C43 C48 S1 -6.7(4) . . . . ? C46 C47 C48 C43 0.1(5) . . . . ? C46 C47 C48 S1 178.9(3) . . . . ? Cu1 S1 C48 C43 16.3(3) . . . . ? Cu1 S1 C48 C47 -162.4(2) . . . . ? C55 P4 C49 C50 -179.9(3) . . . . ? C61 P4 C49 C50 -72.5(3) . . . . ? Cu2 P4 C49 C50 45.4(3) . . . . ? C55 P4 C49 C54 2.1(3) . . . . ? C61 P4 C49 C54 109.5(3) . . . . ? Cu2 P4 C49 C54 -132.7(3) . . . . ? C54 C49 C50 C51 -1.1(5) . . . . ? P4 C49 C50 C51 -179.2(3) . . . . ? C49 C50 C51 C52 0.8(6) . . . . ? C50 C51 C52 C53 -0.6(6) . . . . ? C51 C52 C53 C54 0.7(6) . . . . ? C52 C53 C54 C49 -1.1(6) . . . . ? C50 C49 C54 C53 1.2(5) . . . . ? P4 C49 C54 C53 179.3(3) . . . . ? C61 P4 C55 C60 -25.1(4) . . . . ? C49 P4 C55 C60 82.1(4) . . . . ? Cu2 P4 C55 C60 -136.1(3) . . . . ? C61 P4 C55 C56 155.4(3) . . . . ? C49 P4 C55 C56 -97.3(3) . . . . ? Cu2 P4 C55 C56 44.4(3) . . . . ? C60 C55 C56 C57 -0.7(6) . . . . ? P4 C55 C56 C57 178.8(3) . . . . ? C55 C56 C57 C58 1.0(6) . . . . ? C56 C57 C58 C59 -0.9(7) . . . . ? C57 C58 C59 C60 0.4(8) . . . . ? C56 C55 C60 C59 0.3(6) . . . . ? P4 C55 C60 C59 -179.2(4) . . . . ? C58 C59 C60 C55 -0.1(8) . . . . ? C55 P4 C61 C62 83.4(3) . . . . ? C49 P4 C61 C62 -24.2(3) . . . . ? Cu2 P4 C61 C62 -157.8(3) . . . . ? C55 P4 C61 C66 -96.1(3) . . . . ? C49 P4 C61 C66 156.4(3) . . . . ? Cu2 P4 C61 C66 22.7(3) . . . . ? C66 C61 C62 C63 1.2(5) . . . . ? P4 C61 C62 C63 -178.3(3) . . . . ? C61 C62 C63 C64 -0.5(6) . . . . ? C62 C63 C64 C65 -0.6(6) . . . . ? C63 C64 C65 C66 1.0(6) . . . . ? C64 C65 C66 C61 -0.3(6) . . . . ? C64 C65 C66 P5 175.6(3) . . . . ? C62 C61 C66 C65 -0.8(5) . . . . ? P4 C61 C66 C65 178.7(3) . . . . ? C62 C61 C66 P5 -177.0(3) . . . . ? P4 C61 C66 P5 2.4(4) . . . . ? C73 P5 C66 C65 25.0(4) . . . . ? C67 P5 C66 C65 -81.3(3) . . . . ? Cu2 P5 C66 C65 157.3(3) . . . . ? C73 P5 C66 C61 -159.0(3) . . . . ? C67 P5 C66 C61 94.8(3) . . . . ? Cu2 P5 C66 C61 -26.7(3) . . . . ? C73 P5 C67 C72 120.0(3) . . . . ? C66 P5 C67 C72 -130.7(3) . . . . ? Cu2 P5 C67 C72 -18.7(3) . . . . ? C73 P5 C67 C68 -58.6(3) . . . . ? C66 P5 C67 C68 50.7(3) . . . . ? Cu2 P5 C67 C68 162.6(3) . . . . ? C72 C67 C68 C69 1.0(5) . . . . ? P5 C67 C68 C69 179.7(3) . . . . ? C67 C68 C69 C70 -1.0(6) . . . . ? C68 C69 C70 C71 0.8(6) . . . . ? C69 C70 C71 C72 -0.6(6) . . . . ? C68 C67 C72 C71 -0.7(6) . . . . ? P5 C67 C72 C71 -179.4(3) . . . . ? C70 C71 C72 C67 0.5(6) . . . . ? C67 P5 C73 C74 145.8(3) . . . . ? C66 P5 C73 C74 39.9(3) . . . . ? Cu2 P5 C73 C74 -79.7(3) . . . . ? C67 P5 C73 C78 -42.6(3) . . . . ? C66 P5 C73 C78 -148.4(3) . . . . ? Cu2 P5 C73 C78 91.9(3) . . . . ? C78 C73 C74 C75 3.2(5) . . . . ? P5 C73 C74 C75 174.9(3) . . . . ? C73 C74 C75 C76 -1.5(6) . . . . ? C74 C75 C76 C77 -1.3(6) . . . . ? C75 C76 C77 C78 2.2(6) . . . . ? C76 C77 C78 C73 -0.4(5) . . . . ? C74 C73 C78 C77 -2.3(5) . . . . ? P5 C73 C78 C77 -174.2(3) . . . . ? C91 P6 C79 C84 87.3(3) . . . . ? C85 P6 C79 C84 -164.5(3) . . . . ? Cu2 P6 C79 C84 -26.8(3) . . . . ? C91 P6 C79 C80 -91.8(3) . . . . ? C85 P6 C79 C80 16.5(3) . . . . ? Cu2 P6 C79 C80 154.2(3) . . . . ? C84 C79 C80 C81 0.6(5) . . . . ? P6 C79 C80 C81 179.7(3) . . . . ? C79 C80 C81 C82 0.1(6) . . . . ? C80 C81 C82 C83 -1.3(6) . . . . ? C81 C82 C83 C84 1.7(6) . . . . ? C80 C79 C84 C83 -0.2(5) . . . . ? P6 C79 C84 C83 -179.3(3) . . . . ? C82 C83 C84 C79 -1.0(6) . . . . ? C91 P6 C85 C86 -20.4(3) . . . . ? C79 P6 C85 C86 -128.9(3) . . . . ? Cu2 P6 C85 C86 93.9(3) . . . . ? C91 P6 C85 C90 163.9(3) . . . . ? C79 P6 C85 C90 55.4(3) . . . . ? Cu2 P6 C85 C90 -81.8(3) . . . . ? C90 C85 C86 C87 -1.2(5) . . . . ? P6 C85 C86 C87 -177.0(3) . . . . ? C85 C86 C87 C88 -0.5(6) . . . . ? C86 C87 C88 C89 1.1(6) . . . . ? C87 C88 C89 C90 0.0(6) . . . . ? C88 C89 C90 C85 -1.8(6) . . . . ? C86 C85 C90 C89 2.3(5) . . . . ? P6 C85 C90 C89 178.2(3) . . . . ? C85 P6 C91 C96 129.8(3) . . . . ? C79 P6 C91 C96 -122.6(3) . . . . ? Cu2 P6 C91 C96 3.2(3) . . . . ? C85 P6 C91 C92 -48.0(3) . . . . ? C79 P6 C91 C92 59.5(3) . . . . ? Cu2 P6 C91 C92 -174.7(3) . . . . ? C96 C91 C92 C93 -3.2(5) . . . . ? P6 C91 C92 C93 174.7(3) . . . . ? C91 C92 C93 C94 1.8(5) . . . . ? C92 C93 C94 C95 1.0(5) . . . . ? C93 C94 C95 C96 -2.4(6) . . . . ? C92 C91 C96 C95 1.8(5) . . . . ? P6 C91 C96 C95 -176.1(3) . . . . ? C92 C91 C96 S2 -177.6(3) . . . . ? P6 C91 C96 S2 4.5(4) . . . . ? C94 C95 C96 C91 1.0(5) . . . . ? C94 C95 C96 S2 -179.7(3) . . . . ? Cu2 S2 C96 C91 -9.4(3) . . . . ? Cu2 S2 C96 C95 171.3(3) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.02 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.481 _refine_diff_density_min -0.842 _refine_diff_density_rms 0.108 #===END data_complex2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H38 Ag P3 S' _chemical_formula_sum 'C48 H38 Ag P3 S' _chemical_formula_weight 847.62 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 10.8301(6) _cell_length_b 12.0774(6) _cell_length_c 15.8880(9) _cell_angle_alpha 72.281(2) _cell_angle_beta 88.762(2) _cell_angle_gamma 81.290(2) _cell_volume 1956.06(18) _cell_formula_units_Z 2 _cell_measurement_temperature 110 _cell_measurement_reflns_used 14885 _cell_measurement_theta_min 3.22 _cell_measurement_theta_max 27.45 _exptl_crystal_description platelet _exptl_crystal_colour yellow _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.439 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 868 _exptl_absorpt_coefficient_mu 0.726 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.823 _exptl_absorpt_correction_T_max 0.949 _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 110 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type 'Rigaku AFC-8 with Saturn70 CCD' _diffrn_measurement_method '\w-scan' _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19205 _diffrn_reflns_av_R_equivalents 0.0558 _diffrn_reflns_av_sigmaI/netI 0.0781 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 27.45 _reflns_number_total 8832 _reflns_number_gt 6461 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'CrystalClear' _computing_cell_refinement 'CrystalClear' _computing_data_reduction 'CrystalClear' _computing_structure_solution 'SIR2004' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for Windows' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0673P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8832 _refine_ls_number_parameters 479 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0730 _refine_ls_R_factor_gt 0.0433 _refine_ls_wR_factor_ref 0.1305 _refine_ls_wR_factor_gt 0.1031 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.25503(3) 0.24696(2) 0.259338(19) 0.02060(10) Uani 1 1 d . . . S1 S 0.37689(9) 0.41653(8) 0.23578(7) 0.0241(2) Uani 1 1 d . . . P1 P 0.36737(9) 0.04085(8) 0.28606(6) 0.0189(2) Uani 1 1 d . . . P2 P 0.21159(9) 0.21419(8) 0.11587(6) 0.0184(2) Uani 1 1 d . . . P3 P 0.13651(9) 0.33104(8) 0.36308(7) 0.0193(2) Uani 1 1 d . . . C1 C 0.3847(3) -0.0699(3) 0.3939(3) 0.0208(8) Uani 1 1 d . . . C2 C 0.2771(4) -0.1002(4) 0.4398(3) 0.0271(9) Uani 1 1 d . . . H2 H 0.1973 -0.0664 0.4125 0.033 Uiso 1 1 calc R . . C3 C 0.2848(4) -0.1785(4) 0.5240(3) 0.0282(9) Uani 1 1 d . . . H3 H 0.2107 -0.1991 0.5538 0.034 Uiso 1 1 calc R . . C4 C 0.4007(4) -0.2274(4) 0.5654(3) 0.0323(10) Uani 1 1 d . . . H4 H 0.4062 -0.2815 0.6233 0.039 Uiso 1 1 calc R . . C5 C 0.5070(4) -0.1968(4) 0.5217(3) 0.0356(10) Uani 1 1 d . . . H5 H 0.5863 -0.2288 0.5504 0.043 Uiso 1 1 calc R . . C6 C 0.5005(4) -0.1198(4) 0.4364(3) 0.0294(9) Uani 1 1 d . . . H6 H 0.5752 -0.1010 0.4067 0.035 Uiso 1 1 calc R . . C7 C 0.5229(3) 0.0340(3) 0.2390(3) 0.0224(8) Uani 1 1 d . . . C8 C 0.5803(4) -0.0610(4) 0.2137(3) 0.0349(10) Uani 1 1 d . . . H8 H 0.5407 -0.1288 0.2240 0.042 Uiso 1 1 calc R . . C9 C 0.6956(4) -0.0580(4) 0.1732(3) 0.0384(11) Uani 1 1 d . . . H9 H 0.7338 -0.1231 0.1552 0.046 Uiso 1 1 calc R . . C10 C 0.7536(4) 0.0387(5) 0.1593(3) 0.0444(13) Uani 1 1 d . . . H10 H 0.8321 0.0409 0.1315 0.053 Uiso 1 1 calc R . . C11 C 0.6982(4) 0.1334(5) 0.1857(4) 0.0460(13) Uani 1 1 d . . . H11 H 0.7398 0.1996 0.1770 0.055 Uiso 1 1 calc R . . C12 C 0.5820(4) 0.1324(4) 0.2247(3) 0.0357(10) Uani 1 1 d . . . H12 H 0.5435 0.1983 0.2415 0.043 Uiso 1 1 calc R . . C13 C 0.2789(3) -0.0208(3) 0.2189(2) 0.0192(7) Uani 1 1 d . . . C14 C 0.2754(4) -0.1415(3) 0.2407(3) 0.0249(8) Uani 1 1 d . . . H14 H 0.3194 -0.1933 0.2922 0.030 Uiso 1 1 calc R . . C15 C 0.2086(4) -0.1877(3) 0.1883(3) 0.0251(8) Uani 1 1 d . . . H15 H 0.2075 -0.2700 0.2041 0.030 Uiso 1 1 calc R . . C16 C 0.1441(4) -0.1128(3) 0.1137(3) 0.0267(9) Uani 1 1 d . . . H16 H 0.0989 -0.1435 0.0776 0.032 Uiso 1 1 calc R . . C17 C 0.1455(4) 0.0079(3) 0.0912(3) 0.0251(8) Uani 1 1 d . . . H17 H 0.1006 0.0591 0.0398 0.030 Uiso 1 1 calc R . . C18 C 0.2119(3) 0.0546(3) 0.1430(2) 0.0186(7) Uani 1 1 d . . . C19 C 0.0751(3) 0.2817(3) 0.0431(3) 0.0202(7) Uani 1 1 d . . . C20 C 0.0786(4) 0.3227(5) -0.0469(3) 0.0413(12) Uani 1 1 d . . . H20 H 0.1554 0.3115 -0.0755 0.050 Uiso 1 1 calc R . . C21 C -0.0283(5) 0.3803(5) -0.0971(3) 0.0445(12) Uani 1 1 d . . . H21 H -0.0232 0.4091 -0.1596 0.053 Uiso 1 1 calc R . . C22 C -0.1397(4) 0.3964(4) -0.0592(3) 0.0324(10) Uani 1 1 d . . . H22 H -0.2125 0.4356 -0.0943 0.039 Uiso 1 1 calc R . . C23 C -0.1452(5) 0.3550(7) 0.0307(4) 0.071(2) Uani 1 1 d . . . H23 H -0.2229 0.3646 0.0584 0.085 Uiso 1 1 calc R . . C24 C -0.0382(4) 0.2990(6) 0.0821(3) 0.0607(19) Uani 1 1 d . . . H24 H -0.0433 0.2723 0.1447 0.073 Uiso 1 1 calc R . . C25 C 0.3415(3) 0.2428(3) 0.0412(3) 0.0204(8) Uani 1 1 d . . . C26 C 0.4116(4) 0.1592(4) 0.0099(3) 0.0295(9) Uani 1 1 d . . . H26 H 0.3939 0.0808 0.0275 0.035 Uiso 1 1 calc R . . C27 C 0.5085(4) 0.1898(4) -0.0478(3) 0.0352(11) Uani 1 1 d . . . H27 H 0.5588 0.1311 -0.0671 0.042 Uiso 1 1 calc R . . C28 C 0.5319(4) 0.3036(4) -0.0769(3) 0.0294(9) Uani 1 1 d . . . H28 H 0.5957 0.3242 -0.1181 0.035 Uiso 1 1 calc R . . C29 C 0.4625(4) 0.3881(4) -0.0460(3) 0.0332(10) Uani 1 1 d . . . H29 H 0.4782 0.4671 -0.0656 0.040 Uiso 1 1 calc R . . C30 C 0.3696(4) 0.3566(4) 0.0139(3) 0.0331(10) Uani 1 1 d . . . H30 H 0.3240 0.4142 0.0368 0.040 Uiso 1 1 calc R . . C31 C 0.2374(3) 0.4277(3) 0.3867(3) 0.0201(8) Uani 1 1 d . . . C32 C 0.3356(3) 0.4632(3) 0.3282(3) 0.0220(8) Uani 1 1 d . . . C33 C 0.4072(4) 0.5406(3) 0.3493(3) 0.0255(8) Uani 1 1 d . . . H33 H 0.4712 0.5689 0.3105 0.031 Uiso 1 1 calc R . . C34 C 0.3883(4) 0.5768(3) 0.4233(3) 0.0294(9) Uani 1 1 d . . . H34 H 0.4381 0.6296 0.4342 0.035 Uiso 1 1 calc R . . C35 C 0.2962(4) 0.5361(4) 0.4823(3) 0.0306(9) Uani 1 1 d . . . H35 H 0.2844 0.5581 0.5348 0.037 Uiso 1 1 calc R . . C36 C 0.2222(4) 0.4627(3) 0.4624(3) 0.0251(8) Uani 1 1 d . . . H36 H 0.1587 0.4352 0.5020 0.030 Uiso 1 1 calc R . . C37 C 0.0976(3) 0.2430(3) 0.4740(3) 0.0225(8) Uani 1 1 d . . . C38 C 0.1727(4) 0.1357(4) 0.5129(3) 0.0278(9) Uani 1 1 d . . . H38 H 0.2393 0.1079 0.4811 0.033 Uiso 1 1 calc R . . C39 C 0.1500(4) 0.0691(4) 0.5985(3) 0.0372(11) Uani 1 1 d . . . H39 H 0.2028 -0.0030 0.6257 0.045 Uiso 1 1 calc R . . C40 C 0.0515(4) 0.1075(4) 0.6440(3) 0.0353(10) Uani 1 1 d . . . H40 H 0.0359 0.0616 0.7023 0.042 Uiso 1 1 calc R . . C41 C -0.0243(4) 0.2123(4) 0.6049(3) 0.0315(9) Uani 1 1 d . . . H41 H -0.0921 0.2388 0.6364 0.038 Uiso 1 1 calc R . . C42 C -0.0021(4) 0.2797(4) 0.5196(3) 0.0260(9) Uani 1 1 d . . . H42 H -0.0558 0.3513 0.4925 0.031 Uiso 1 1 calc R . . C43 C -0.0130(3) 0.4264(3) 0.3244(3) 0.0240(8) Uani 1 1 d . . . C44 C -0.0379(4) 0.5415(4) 0.3273(3) 0.0295(9) Uani 1 1 d . . . H44 H 0.0230 0.5734 0.3510 0.035 Uiso 1 1 calc R . . C45 C -0.1529(4) 0.6103(4) 0.2952(3) 0.0377(11) Uani 1 1 d . . . H45 H -0.1698 0.6887 0.2978 0.045 Uiso 1 1 calc R . . C46 C -0.2414(4) 0.5661(4) 0.2602(3) 0.0403(12) Uani 1 1 d . . . H46 H -0.3183 0.6142 0.2372 0.048 Uiso 1 1 calc R . . C47 C -0.2184(4) 0.4518(5) 0.2586(3) 0.0435(12) Uani 1 1 d . . . H47 H -0.2809 0.4201 0.2362 0.052 Uiso 1 1 calc R . . C48 C -0.1039(4) 0.3819(4) 0.2897(3) 0.0354(10) Uani 1 1 d . . . H48 H -0.0881 0.3035 0.2871 0.043 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 Ag1 0.02261(15) 0.02111(15) 0.01842(16) -0.00727(11) 0.00125(11) -0.00186(11) S1 0.0269(5) 0.0248(5) 0.0197(5) -0.0041(4) 0.0026(4) -0.0068(4) P1 0.0190(4) 0.0187(4) 0.0166(5) -0.0027(4) -0.0030(4) -0.0003(4) P2 0.0205(4) 0.0185(4) 0.0140(5) -0.0023(4) -0.0017(4) -0.0014(4) P3 0.0189(4) 0.0217(5) 0.0176(5) -0.0065(4) 0.0011(4) -0.0028(4) C1 0.0260(18) 0.0151(16) 0.0198(19) -0.0050(15) -0.0056(16) 0.0009(15) C2 0.0265(19) 0.028(2) 0.025(2) -0.0069(17) -0.0052(17) -0.0022(17) C3 0.033(2) 0.029(2) 0.022(2) -0.0065(17) 0.0013(18) -0.0046(18) C4 0.049(3) 0.024(2) 0.022(2) -0.0042(17) -0.008(2) -0.005(2) C5 0.032(2) 0.031(2) 0.035(3) 0.0021(19) -0.014(2) 0.0000(19) C6 0.0255(19) 0.030(2) 0.025(2) 0.0022(17) -0.0033(17) -0.0025(17) C7 0.0216(17) 0.0252(19) 0.0166(19) -0.0027(15) -0.0065(15) 0.0014(16) C8 0.028(2) 0.034(2) 0.040(3) -0.008(2) 0.001(2) -0.0038(19) C9 0.033(2) 0.043(3) 0.038(3) -0.016(2) -0.001(2) 0.009(2) C10 0.023(2) 0.062(3) 0.038(3) -0.001(2) 0.004(2) -0.003(2) C11 0.031(2) 0.045(3) 0.059(4) -0.010(3) 0.008(2) -0.012(2) C12 0.025(2) 0.037(2) 0.043(3) -0.008(2) -0.004(2) -0.0051(19) C13 0.0185(16) 0.0235(18) 0.0165(18) -0.0085(15) 0.0031(15) -0.0013(15) C14 0.0263(19) 0.0228(18) 0.019(2) 0.0015(16) 0.0013(16) -0.0019(16) C15 0.030(2) 0.0204(18) 0.025(2) -0.0064(16) 0.0044(18) -0.0055(16) C16 0.0284(19) 0.027(2) 0.028(2) -0.0133(17) -0.0068(18) -0.0057(17) C17 0.0245(18) 0.0233(19) 0.024(2) -0.0038(16) -0.0025(17) -0.0010(16) C18 0.0175(16) 0.0240(18) 0.0138(18) -0.0047(15) 0.0055(14) -0.0046(15) C19 0.0213(17) 0.0207(17) 0.0174(19) -0.0042(15) -0.0004(15) -0.0032(15) C20 0.024(2) 0.066(3) 0.024(2) -0.003(2) -0.0032(18) 0.002(2) C21 0.042(3) 0.061(3) 0.020(2) -0.001(2) -0.006(2) -0.004(2) C22 0.032(2) 0.026(2) 0.031(2) -0.0038(18) -0.0148(19) 0.0100(18) C23 0.031(3) 0.116(5) 0.035(3) 0.006(3) -0.002(2) 0.023(3) C24 0.030(2) 0.105(5) 0.017(2) 0.010(3) 0.003(2) 0.021(3) C25 0.0206(17) 0.0244(18) 0.0168(19) -0.0066(15) -0.0018(15) -0.0042(15) C26 0.032(2) 0.0230(19) 0.032(2) -0.0054(17) 0.0101(19) -0.0053(18) C27 0.037(2) 0.028(2) 0.041(3) -0.014(2) 0.014(2) -0.0015(19) C28 0.0246(19) 0.038(2) 0.027(2) -0.0113(19) 0.0077(18) -0.0082(18) C29 0.042(2) 0.024(2) 0.037(3) -0.0123(19) 0.013(2) -0.0138(19) C30 0.038(2) 0.023(2) 0.043(3) -0.0176(19) 0.017(2) -0.0080(19) C31 0.0198(17) 0.0165(16) 0.0208(19) -0.0019(15) -0.0054(15) 0.0006(14) C32 0.0214(17) 0.0207(18) 0.020(2) -0.0007(15) -0.0041(16) -0.0022(15) C33 0.0255(19) 0.0227(19) 0.029(2) -0.0067(17) -0.0050(17) -0.0067(16) C34 0.029(2) 0.0222(19) 0.036(2) -0.0062(18) -0.0109(18) -0.0049(17) C35 0.033(2) 0.031(2) 0.029(2) -0.0139(18) -0.0055(19) 0.0021(18) C36 0.0221(18) 0.0255(19) 0.028(2) -0.0091(17) 0.0008(17) -0.0019(16) C37 0.0221(18) 0.0246(19) 0.022(2) -0.0076(16) 0.0010(16) -0.0059(16) C38 0.0223(19) 0.031(2) 0.027(2) -0.0064(18) 0.0029(17) 0.0009(17) C39 0.035(2) 0.035(2) 0.031(3) 0.004(2) -0.005(2) -0.001(2) C40 0.038(2) 0.045(3) 0.017(2) 0.0031(19) 0.0011(19) -0.017(2) C41 0.035(2) 0.039(2) 0.023(2) -0.0099(18) 0.0073(19) -0.013(2) C42 0.0249(19) 0.0264(19) 0.026(2) -0.0081(17) 0.0061(17) -0.0036(17) C43 0.0234(18) 0.031(2) 0.0152(19) -0.0041(16) 0.0017(16) -0.0026(17) C44 0.027(2) 0.032(2) 0.028(2) -0.0095(18) -0.0030(18) 0.0015(18) C45 0.033(2) 0.041(2) 0.031(3) -0.008(2) 0.000(2) 0.011(2) C46 0.022(2) 0.052(3) 0.036(3) -0.002(2) -0.0019(19) 0.006(2) C47 0.026(2) 0.059(3) 0.040(3) -0.005(2) -0.010(2) -0.011(2) C48 0.031(2) 0.040(2) 0.033(3) -0.008(2) -0.005(2) -0.008(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 P3 2.4348(10) . ? Ag1 P2 2.4951(10) . ? Ag1 P1 2.5137(10) . ? Ag1 S1 2.5312(10) . ? S1 C32 1.752(4) . ? P1 C1 1.817(4) . ? P1 C7 1.829(4) . ? P1 C13 1.832(4) . ? P2 C19 1.823(4) . ? P2 C25 1.826(4) . ? P2 C18 1.842(4) . ? P3 C31 1.835(4) . ? P3 C43 1.837(4) . ? P3 C37 1.838(4) . ? C1 C6 1.397(6) . ? C1 C2 1.398(5) . ? C2 C3 1.379(6) . ? C3 C4 1.389(6) . ? C4 C5 1.372(6) . ? C5 C6 1.387(6) . ? C7 C8 1.386(6) . ? C7 C12 1.390(6) . ? C8 C9 1.392(6) . ? C9 C10 1.367(7) . ? C10 C11 1.384(7) . ? C11 C12 1.391(6) . ? C13 C14 1.398(5) . ? C13 C18 1.407(5) . ? C14 C15 1.399(6) . ? C15 C16 1.380(6) . ? C16 C17 1.393(5) . ? C17 C18 1.395(6) . ? C19 C20 1.366(6) . ? C19 C24 1.379(6) . ? C20 C21 1.385(7) . ? C21 C22 1.350(6) . ? C22 C23 1.365(7) . ? C23 C24 1.391(7) . ? C25 C26 1.379(6) . ? C25 C30 1.388(5) . ? C26 C27 1.395(6) . ? C27 C28 1.372(6) . ? C28 C29 1.380(6) . ? C29 C30 1.384(6) . ? C31 C36 1.390(6) . ? C31 C32 1.426(5) . ? C32 C33 1.418(5) . ? C33 C34 1.374(6) . ? C34 C35 1.394(6) . ? C35 C36 1.389(6) . ? C37 C42 1.379(5) . ? C37 C38 1.393(6) . ? C38 C39 1.391(6) . ? C39 C40 1.377(7) . ? C40 C41 1.375(6) . ? C41 C42 1.390(6) . ? C43 C48 1.387(6) . ? C43 C44 1.390(6) . ? C44 C45 1.399(6) . ? C45 C46 1.367(7) . ? C46 C47 1.374(7) . ? C47 C48 1.397(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P3 Ag1 P2 136.51(3) . . ? P3 Ag1 P1 128.44(3) . . ? P2 Ag1 P1 79.33(3) . . ? P3 Ag1 S1 84.95(3) . . ? P2 Ag1 S1 110.77(3) . . ? P1 Ag1 S1 120.41(3) . . ? C32 S1 Ag1 101.51(12) . . ? C1 P1 C7 105.30(17) . . ? C1 P1 C13 104.48(17) . . ? C7 P1 C13 103.10(17) . . ? C1 P1 Ag1 123.86(12) . . ? C7 P1 Ag1 113.58(12) . . ? C13 P1 Ag1 104.27(12) . . ? C19 P2 C25 102.94(17) . . ? C19 P2 C18 105.07(17) . . ? C25 P2 C18 104.30(16) . . ? C19 P2 Ag1 126.36(13) . . ? C25 P2 Ag1 111.11(13) . . ? C18 P2 Ag1 105.07(12) . . ? C31 P3 C43 104.87(17) . . ? C31 P3 C37 102.83(18) . . ? C43 P3 C37 101.57(17) . . ? C31 P3 Ag1 103.89(12) . . ? C43 P3 Ag1 118.14(13) . . ? C37 P3 Ag1 123.29(13) . . ? C6 C1 C2 118.0(4) . . ? C6 C1 P1 123.1(3) . . ? C2 C1 P1 118.6(3) . . ? C3 C2 C1 121.1(4) . . ? C2 C3 C4 120.2(4) . . ? C5 C4 C3 119.4(4) . . ? C4 C5 C6 120.9(4) . . ? C5 C6 C1 120.4(4) . . ? C8 C7 C12 119.5(4) . . ? C8 C7 P1 123.2(3) . . ? C12 C7 P1 117.2(3) . . ? C7 C8 C9 120.5(4) . . ? C10 C9 C8 119.8(4) . . ? C9 C10 C11 120.1(4) . . ? C10 C11 C12 120.6(4) . . ? C7 C12 C11 119.3(4) . . ? C14 C13 C18 118.5(4) . . ? C14 C13 P1 122.0(3) . . ? C18 C13 P1 119.5(3) . . ? C13 C14 C15 121.4(4) . . ? C16 C15 C14 119.5(4) . . ? C15 C16 C17 120.0(4) . . ? C16 C17 C18 120.9(4) . . ? C17 C18 C13 119.7(3) . . ? C17 C18 P2 121.5(3) . . ? C13 C18 P2 118.8(3) . . ? C20 C19 C24 117.9(4) . . ? C20 C19 P2 124.5(3) . . ? C24 C19 P2 117.5(3) . . ? C19 C20 C21 120.8(4) . . ? C22 C21 C20 121.5(4) . . ? C21 C22 C23 118.5(4) . . ? C22 C23 C24 120.8(5) . . ? C19 C24 C23 120.6(4) . . ? C26 C25 C30 118.6(3) . . ? C26 C25 P2 124.1(3) . . ? C30 C25 P2 117.4(3) . . ? C25 C26 C27 119.9(4) . . ? C28 C27 C26 120.8(4) . . ? C27 C28 C29 119.7(4) . . ? C28 C29 C30 119.4(4) . . ? C29 C30 C25 121.5(4) . . ? C36 C31 C32 119.8(3) . . ? C36 C31 P3 120.9(3) . . ? C32 C31 P3 119.3(3) . . ? C33 C32 C31 116.0(4) . . ? C33 C32 S1 118.2(3) . . ? C31 C32 S1 125.8(3) . . ? C34 C33 C32 123.1(4) . . ? C33 C34 C35 120.1(4) . . ? C36 C35 C34 118.2(4) . . ? C35 C36 C31 122.6(4) . . ? C42 C37 C38 119.4(4) . . ? C42 C37 P3 122.5(3) . . ? C38 C37 P3 118.1(3) . . ? C39 C38 C37 119.9(4) . . ? C40 C39 C38 120.2(4) . . ? C41 C40 C39 119.9(4) . . ? C40 C41 C42 120.3(4) . . ? C37 C42 C41 120.2(4) . . ? C48 C43 C44 118.8(4) . . ? C48 C43 P3 118.4(3) . . ? C44 C43 P3 122.7(3) . . ? C43 C44 C45 119.9(4) . . ? C46 C45 C44 120.8(5) . . ? C45 C46 C47 119.6(4) . . ? C46 C47 C48 120.4(5) . . ? C43 C48 C47 120.3(4) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.017 _refine_diff_density_min -0.622 _refine_diff_density_rms 0.127 #===END data_complex3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H38 Au P3 S' _chemical_formula_weight 936.72 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 10.8554(18) _cell_length_b 12.0178(18) _cell_length_c 15.617(2) _cell_angle_alpha 73.052(6) _cell_angle_beta 88.148(9) _cell_angle_gamma 80.401(7) _cell_volume 1921.3(5) _cell_formula_units_Z 2 _cell_measurement_temperature 90 _cell_measurement_reflns_used 7545 _cell_measurement_theta_min 1.80 _cell_measurement_theta_max 32.39 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.619 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 932 _exptl_absorpt_coefficient_mu 4.043 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.389 _exptl_absorpt_correction_T_max 0.444 _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 90 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type 'Rigaku AFC-8 with Saturn70 CCD' _diffrn_measurement_method '\w-scan' _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20603 _diffrn_reflns_av_R_equivalents 0.0401 _diffrn_reflns_av_sigmaI/netI 0.0799 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 30.07 _reflns_number_total 11101 _reflns_number_gt 9531 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'CrystalClear' _computing_cell_refinement 'CrystalClear' _computing_data_reduction 'CrystalClear' _computing_structure_solution 'SIR2004' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for Windows' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^+8.6259P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11101 _refine_ls_number_parameters 479 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0619 _refine_ls_R_factor_gt 0.0491 _refine_ls_wR_factor_ref 0.0908 _refine_ls_wR_factor_gt 0.0832 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.076 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.249148(17) 0.237776(16) 0.261100(12) 0.01527(5) Uani 1 1 d . . . S1 S 0.38131(11) 0.40355(10) 0.23102(8) 0.0172(2) Uani 1 1 d . . . P1 P 0.36019(11) 0.04106(10) 0.28645(7) 0.0135(2) Uani 1 1 d . . . P2 P 0.20803(10) 0.21372(10) 0.11765(7) 0.0123(2) Uani 1 1 d . . . P3 P 0.14069(10) 0.33036(10) 0.35860(7) 0.0129(2) Uani 1 1 d . . . C1 C 0.3756(4) -0.0693(4) 0.3959(3) 0.0146(9) Uani 1 1 d . . . C2 C 0.2668(4) -0.0971(4) 0.4409(3) 0.0210(10) Uani 1 1 d . . . H2 H 0.1875 -0.0614 0.4133 0.025 Uiso 1 1 calc R . . C3 C 0.2738(5) -0.1766(4) 0.5258(3) 0.0226(10) Uani 1 1 d . . . H3 H 0.1993 -0.1966 0.5556 0.027 Uiso 1 1 calc R . . C4 C 0.3888(5) -0.2272(4) 0.5672(3) 0.0235(11) Uani 1 1 d . . . H4 H 0.3934 -0.2818 0.6254 0.028 Uiso 1 1 calc R . . C5 C 0.4967(5) -0.1978(5) 0.5237(3) 0.0283(12) Uani 1 1 d . . . H5 H 0.5755 -0.2309 0.5527 0.034 Uiso 1 1 calc R . . C6 C 0.4911(5) -0.1199(4) 0.4373(3) 0.0258(11) Uani 1 1 d . . . H6 H 0.5658 -0.1016 0.4070 0.031 Uiso 1 1 calc R . . C7 C 0.5166(4) 0.0301(4) 0.2403(3) 0.0171(9) Uani 1 1 d . . . C8 C 0.5727(5) -0.0666(4) 0.2122(3) 0.0233(10) Uani 1 1 d . . . H8 H 0.5311 -0.1323 0.2198 0.028 Uiso 1 1 calc R . . C9 C 0.6896(5) -0.0663(5) 0.1730(3) 0.0251(11) Uani 1 1 d . . . H9 H 0.7272 -0.1315 0.1532 0.030 Uiso 1 1 calc R . . C10 C 0.7512(5) 0.0277(5) 0.1627(3) 0.0272(12) Uani 1 1 d . . . H10 H 0.8300 0.0284 0.1344 0.033 Uiso 1 1 calc R . . C11 C 0.6984(5) 0.1214(5) 0.1936(4) 0.0288(12) Uani 1 1 d . . . H11 H 0.7433 0.1841 0.1896 0.035 Uiso 1 1 calc R . . C12 C 0.5803(4) 0.1245(4) 0.2304(3) 0.0221(10) Uani 1 1 d . . . H12 H 0.5428 0.1909 0.2487 0.027 Uiso 1 1 calc R . . C13 C 0.2744(4) -0.0224(4) 0.2177(3) 0.0142(8) Uani 1 1 d . . . C14 C 0.2713(4) -0.1433(4) 0.2391(3) 0.0153(9) Uani 1 1 d . . . H14 H 0.3151 -0.1955 0.2909 0.018 Uiso 1 1 calc R . . C15 C 0.2057(4) -0.1878(4) 0.1860(3) 0.0178(9) Uani 1 1 d . . . H15 H 0.2034 -0.2700 0.2017 0.021 Uiso 1 1 calc R . . C16 C 0.1427(4) -0.1118(4) 0.1094(3) 0.0204(10) Uani 1 1 d . . . H16 H 0.0972 -0.1419 0.0727 0.025 Uiso 1 1 calc R . . C17 C 0.1468(4) 0.0076(4) 0.0870(3) 0.0182(9) Uani 1 1 d . . . H17 H 0.1055 0.0587 0.0338 0.022 Uiso 1 1 calc R . . C18 C 0.2103(4) 0.0548(4) 0.1410(3) 0.0138(8) Uani 1 1 d . . . C19 C 0.0700(4) 0.2810(4) 0.0462(3) 0.0139(8) Uani 1 1 d . . . C20 C 0.0761(5) 0.3409(7) -0.0427(4) 0.051(2) Uani 1 1 d . . . H20 H 0.1551 0.3442 -0.0706 0.061 Uiso 1 1 calc R . . C21 C -0.0324(6) 0.3967(7) -0.0924(4) 0.052(2) Uani 1 1 d . . . H21 H -0.0262 0.4397 -0.1535 0.062 Uiso 1 1 calc R . . C22 C -0.1456(5) 0.3914(4) -0.0560(3) 0.0220(10) Uani 1 1 d . . . H22 H -0.2191 0.4295 -0.0909 0.026 Uiso 1 1 calc R . . C23 C -0.1532(5) 0.3298(7) 0.0325(4) 0.0468(19) Uani 1 1 d . . . H23 H -0.2327 0.3237 0.0590 0.056 Uiso 1 1 calc R . . C24 C -0.0464(5) 0.2767(6) 0.0832(4) 0.0409(17) Uani 1 1 d . . . H24 H -0.0532 0.2364 0.1449 0.049 Uiso 1 1 calc R . . C25 C 0.3374(4) 0.2444(4) 0.0422(3) 0.0144(9) Uani 1 1 d . . . C26 C 0.4143(5) 0.1602(4) 0.0122(3) 0.0229(11) Uani 1 1 d . . . H26 H 0.4004 0.0807 0.0309 0.028 Uiso 1 1 calc R . . C27 C 0.5126(5) 0.1911(5) -0.0454(4) 0.0277(12) Uani 1 1 d . . . H27 H 0.5671 0.1320 -0.0636 0.033 Uiso 1 1 calc R . . C28 C 0.5304(4) 0.3059(4) -0.0757(3) 0.0216(10) Uani 1 1 d . . . H28 H 0.5947 0.3269 -0.1170 0.026 Uiso 1 1 calc R . . C29 C 0.4551(5) 0.3914(4) -0.0462(4) 0.0258(11) Uani 1 1 d . . . H29 H 0.4679 0.4711 -0.0664 0.031 Uiso 1 1 calc R . . C30 C 0.3605(5) 0.3598(4) 0.0133(4) 0.0268(12) Uani 1 1 d . . . H30 H 0.3103 0.4184 0.0347 0.032 Uiso 1 1 calc R . . C31 C 0.2408(4) 0.4270(4) 0.3810(3) 0.0137(8) Uani 1 1 d . . . C32 C 0.3394(4) 0.4576(4) 0.3225(3) 0.0158(9) Uani 1 1 d . . . C33 C 0.4125(4) 0.5345(4) 0.3417(3) 0.0192(10) Uani 1 1 d . . . H33 H 0.4770 0.5600 0.3019 0.023 Uiso 1 1 calc R . . C34 C 0.3929(5) 0.5738(4) 0.4165(3) 0.0211(10) Uani 1 1 d . . . H34 H 0.4436 0.6257 0.4273 0.025 Uiso 1 1 calc R . . C35 C 0.2996(5) 0.5377(4) 0.4760(3) 0.0219(10) Uani 1 1 d . . . H35 H 0.2876 0.5624 0.5286 0.026 Uiso 1 1 calc R . . C36 C 0.2246(4) 0.4653(4) 0.4571(3) 0.0189(9) Uani 1 1 d . . . H36 H 0.1601 0.4410 0.4973 0.023 Uiso 1 1 calc R . . C37 C 0.1020(4) 0.2442(4) 0.4701(3) 0.0150(9) Uani 1 1 d . . . C38 C 0.1806(4) 0.1403(4) 0.5123(3) 0.0205(10) Uani 1 1 d . . . H38 H 0.2508 0.1132 0.4815 0.025 Uiso 1 1 calc R . . C39 C 0.1580(5) 0.0753(5) 0.5988(3) 0.0263(11) Uani 1 1 d . . . H39 H 0.2131 0.0048 0.6274 0.032 Uiso 1 1 calc R . . C40 C 0.0540(5) 0.1140(5) 0.6436(3) 0.0271(11) Uani 1 1 d . . . H40 H 0.0375 0.0693 0.7026 0.033 Uiso 1 1 calc R . . C41 C -0.0241(5) 0.2161(4) 0.6028(3) 0.0221(10) Uani 1 1 d . . . H41 H -0.0944 0.2424 0.6339 0.027 Uiso 1 1 calc R . . C42 C -0.0016(4) 0.2822(4) 0.5158(3) 0.0199(10) Uani 1 1 d . . . H42 H -0.0568 0.3528 0.4877 0.024 Uiso 1 1 calc R . . C43 C -0.0088(4) 0.4264(4) 0.3198(3) 0.0157(9) Uani 1 1 d . . . C44 C -0.0362(5) 0.5413(5) 0.3251(3) 0.0270(11) Uani 1 1 d . . . H44 H 0.0237 0.5727 0.3500 0.032 Uiso 1 1 calc R . . C45 C -0.1512(5) 0.6107(5) 0.2942(4) 0.0301(12) Uani 1 1 d . . . H45 H -0.1693 0.6890 0.2983 0.036 Uiso 1 1 calc R . . C46 C -0.2382(5) 0.5662(5) 0.2578(4) 0.0297(12) Uani 1 1 d . . . H46 H -0.3158 0.6144 0.2357 0.036 Uiso 1 1 calc R . . C47 C -0.2135(5) 0.4526(5) 0.2532(4) 0.0351(14) Uani 1 1 d . . . H47 H -0.2746 0.4216 0.2289 0.042 Uiso 1 1 calc R . . C48 C -0.0983(5) 0.3821(5) 0.2841(4) 0.0282(12) Uani 1 1 d . . . H48 H -0.0816 0.3034 0.2807 0.034 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 Au1 0.01577(9) 0.01630(9) 0.01399(9) -0.00468(6) 0.00235(6) -0.00322(6) S1 0.0171(5) 0.0196(5) 0.0140(5) -0.0019(4) 0.0033(4) -0.0060(4) P1 0.0130(5) 0.0143(5) 0.0111(5) -0.0009(4) -0.0006(4) -0.0014(4) P2 0.0117(5) 0.0134(5) 0.0101(5) -0.0012(4) 0.0014(4) -0.0012(4) P3 0.0116(5) 0.0151(5) 0.0115(5) -0.0029(4) 0.0018(4) -0.0025(4) C1 0.017(2) 0.0104(19) 0.015(2) -0.0022(16) -0.0036(18) 0.0004(16) C2 0.018(2) 0.024(2) 0.019(2) -0.0017(19) 0.0003(19) -0.0079(19) C3 0.027(3) 0.023(2) 0.017(2) -0.0008(19) 0.002(2) -0.010(2) C4 0.042(3) 0.016(2) 0.012(2) 0.0004(18) -0.005(2) -0.008(2) C5 0.030(3) 0.026(3) 0.019(2) 0.008(2) -0.013(2) -0.001(2) C6 0.022(2) 0.025(3) 0.020(2) 0.009(2) -0.004(2) -0.002(2) C7 0.015(2) 0.020(2) 0.013(2) -0.0014(17) 0.0014(18) 0.0007(18) C8 0.021(2) 0.021(2) 0.028(3) -0.010(2) 0.003(2) 0.0002(19) C9 0.020(2) 0.030(3) 0.020(2) -0.005(2) 0.000(2) 0.006(2) C10 0.017(2) 0.038(3) 0.021(2) -0.002(2) 0.006(2) 0.000(2) C11 0.019(2) 0.036(3) 0.031(3) -0.005(2) 0.001(2) -0.010(2) C12 0.019(2) 0.023(2) 0.022(2) -0.005(2) -0.001(2) -0.0009(19) C13 0.0102(19) 0.018(2) 0.013(2) -0.0037(17) 0.0027(17) -0.0016(16) C14 0.014(2) 0.020(2) 0.0102(19) -0.0019(17) 0.0020(17) -0.0012(17) C15 0.020(2) 0.016(2) 0.016(2) -0.0021(17) 0.0033(19) -0.0029(18) C16 0.020(2) 0.022(2) 0.022(2) -0.009(2) 0.000(2) -0.0059(19) C17 0.019(2) 0.019(2) 0.016(2) -0.0033(18) -0.0019(19) -0.0031(18) C18 0.014(2) 0.016(2) 0.0107(19) -0.0024(16) -0.0023(17) -0.0031(17) C19 0.016(2) 0.015(2) 0.0085(19) 0.0001(16) -0.0021(17) -0.0005(17) C20 0.020(3) 0.087(5) 0.019(3) 0.022(3) 0.001(2) -0.001(3) C21 0.033(3) 0.077(5) 0.018(3) 0.022(3) -0.004(3) 0.000(3) C22 0.022(2) 0.021(2) 0.022(2) -0.007(2) -0.013(2) 0.0045(19) C23 0.019(3) 0.081(5) 0.025(3) 0.005(3) 0.002(2) -0.001(3) C24 0.021(3) 0.073(5) 0.014(2) 0.007(3) 0.001(2) -0.002(3) C25 0.015(2) 0.015(2) 0.014(2) -0.0038(17) 0.0038(17) -0.0035(17) C26 0.026(3) 0.016(2) 0.023(2) -0.0020(19) 0.010(2) -0.0026(19) C27 0.029(3) 0.024(3) 0.029(3) -0.010(2) 0.017(2) 0.000(2) C28 0.016(2) 0.026(3) 0.022(2) -0.004(2) 0.005(2) -0.0071(19) C29 0.034(3) 0.018(2) 0.029(3) -0.009(2) 0.011(2) -0.011(2) C30 0.031(3) 0.019(2) 0.032(3) -0.010(2) 0.018(2) -0.006(2) C31 0.016(2) 0.013(2) 0.014(2) -0.0047(16) -0.0027(17) -0.0046(16) C32 0.014(2) 0.012(2) 0.016(2) 0.0034(17) -0.0071(18) 0.0008(16) C33 0.015(2) 0.020(2) 0.020(2) -0.0008(19) -0.0011(19) -0.0042(18) C34 0.023(2) 0.012(2) 0.028(3) -0.0041(19) -0.009(2) -0.0025(18) C35 0.024(2) 0.020(2) 0.022(2) -0.010(2) -0.005(2) 0.0025(19) C36 0.017(2) 0.020(2) 0.020(2) -0.0081(19) 0.0015(19) -0.0011(18) C37 0.012(2) 0.017(2) 0.016(2) -0.0047(17) 0.0018(17) -0.0036(17) C38 0.016(2) 0.025(2) 0.018(2) -0.0051(19) -0.0008(19) -0.0009(19) C39 0.022(2) 0.031(3) 0.019(2) 0.001(2) -0.001(2) -0.001(2) C40 0.033(3) 0.030(3) 0.017(2) -0.002(2) 0.006(2) -0.011(2) C41 0.021(2) 0.029(3) 0.015(2) -0.004(2) 0.007(2) -0.007(2) C42 0.017(2) 0.022(2) 0.019(2) -0.0040(19) 0.0049(19) -0.0025(19) C43 0.011(2) 0.019(2) 0.015(2) -0.0032(17) 0.0021(17) 0.0001(17) C44 0.028(3) 0.028(3) 0.025(3) -0.013(2) -0.010(2) 0.003(2) C45 0.028(3) 0.025(3) 0.033(3) -0.011(2) -0.004(2) 0.009(2) C46 0.020(2) 0.034(3) 0.025(3) 0.003(2) -0.001(2) 0.005(2) C47 0.023(3) 0.036(3) 0.045(4) -0.006(3) -0.009(3) -0.008(2) C48 0.022(3) 0.026(3) 0.038(3) -0.009(2) -0.009(2) -0.004(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P3 2.3190(12) . ? Au1 P1 2.3945(12) . ? Au1 P2 2.4057(12) . ? Au1 S1 2.5714(12) . ? S1 C32 1.753(5) . ? P1 C7 1.822(5) . ? P1 C1 1.825(4) . ? P1 C13 1.838(5) . ? P2 C25 1.820(4) . ? P2 C19 1.823(4) . ? P2 C18 1.833(5) . ? P3 C37 1.824(4) . ? P3 C31 1.825(4) . ? P3 C43 1.834(4) . ? C1 C6 1.389(7) . ? C1 C2 1.394(6) . ? C2 C3 1.385(6) . ? C3 C4 1.384(7) . ? C4 C5 1.380(7) . ? C5 C6 1.397(6) . ? C7 C12 1.393(7) . ? C7 C8 1.400(6) . ? C8 C9 1.391(7) . ? C9 C10 1.374(8) . ? C10 C11 1.383(8) . ? C11 C12 1.387(7) . ? C13 C14 1.399(6) . ? C13 C18 1.403(6) . ? C14 C15 1.380(7) . ? C15 C16 1.394(7) . ? C16 C17 1.383(6) . ? C17 C18 1.398(6) . ? C19 C20 1.370(7) . ? C19 C24 1.375(7) . ? C20 C21 1.390(8) . ? C21 C22 1.341(8) . ? C22 C23 1.373(7) . ? C23 C24 1.378(8) . ? C25 C26 1.381(6) . ? C25 C30 1.391(6) . ? C26 C27 1.401(7) . ? C27 C28 1.366(7) . ? C28 C29 1.381(7) . ? C29 C30 1.387(7) . ? C31 C36 1.392(6) . ? C31 C32 1.410(6) . ? C32 C33 1.413(7) . ? C33 C34 1.379(7) . ? C34 C35 1.389(7) . ? C35 C36 1.382(7) . ? C37 C38 1.387(6) . ? C37 C42 1.396(6) . ? C38 C39 1.386(7) . ? C39 C40 1.395(7) . ? C40 C41 1.364(7) . ? C41 C42 1.397(6) . ? C43 C48 1.385(7) . ? C43 C44 1.389(7) . ? C44 C45 1.394(7) . ? C45 C46 1.372(8) . ? C46 C47 1.369(8) . ? C47 C48 1.401(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P3 Au1 P1 130.90(4) . . ? P3 Au1 P2 136.18(4) . . ? P1 Au1 P2 82.08(4) . . ? P3 Au1 S1 85.12(4) . . ? P1 Au1 S1 116.82(4) . . ? P2 Au1 S1 106.34(4) . . ? C32 S1 Au1 100.08(15) . . ? C7 P1 C1 104.8(2) . . ? C7 P1 C13 102.8(2) . . ? C1 P1 C13 104.1(2) . . ? C7 P1 Au1 115.13(15) . . ? C1 P1 Au1 123.60(15) . . ? C13 P1 Au1 104.02(14) . . ? C25 P2 C19 103.7(2) . . ? C25 P2 C18 104.5(2) . . ? C19 P2 C18 104.2(2) . . ? C25 P2 Au1 111.24(15) . . ? C19 P2 Au1 126.99(15) . . ? C18 P2 Au1 104.10(14) . . ? C37 P3 C31 103.5(2) . . ? C37 P3 C43 101.8(2) . . ? C31 P3 C43 105.0(2) . . ? C37 P3 Au1 120.36(15) . . ? C31 P3 Au1 106.28(15) . . ? C43 P3 Au1 118.08(15) . . ? C6 C1 C2 119.6(4) . . ? C6 C1 P1 122.1(4) . . ? C2 C1 P1 118.2(3) . . ? C3 C2 C1 120.3(5) . . ? C4 C3 C2 120.2(5) . . ? C5 C4 C3 119.7(4) . . ? C4 C5 C6 120.6(5) . . ? C1 C6 C5 119.5(5) . . ? C12 C7 C8 119.3(4) . . ? C12 C7 P1 117.8(4) . . ? C8 C7 P1 122.9(4) . . ? C9 C8 C7 119.8(5) . . ? C10 C9 C8 120.5(5) . . ? C9 C10 C11 120.0(5) . . ? C10 C11 C12 120.4(5) . . ? C11 C12 C7 120.0(5) . . ? C14 C13 C18 119.6(4) . . ? C14 C13 P1 122.5(3) . . ? C18 C13 P1 117.9(3) . . ? C15 C14 C13 120.9(4) . . ? C14 C15 C16 119.8(4) . . ? C17 C16 C15 119.6(5) . . ? C16 C17 C18 121.4(4) . . ? C17 C18 C13 118.6(4) . . ? C17 C18 P2 122.4(3) . . ? C13 C18 P2 118.9(3) . . ? C20 C19 C24 117.7(5) . . ? C20 C19 P2 123.1(4) . . ? C24 C19 P2 119.1(3) . . ? C19 C20 C21 120.4(5) . . ? C22 C21 C20 121.5(5) . . ? C21 C22 C23 118.6(5) . . ? C22 C23 C24 120.5(5) . . ? C19 C24 C23 121.1(5) . . ? C26 C25 C30 118.1(4) . . ? C26 C25 P2 124.1(3) . . ? C30 C25 P2 117.8(3) . . ? C25 C26 C27 120.5(5) . . ? C28 C27 C26 120.4(5) . . ? C27 C28 C29 120.1(4) . . ? C28 C29 C30 119.4(5) . . ? C29 C30 C25 121.5(5) . . ? C36 C31 C32 120.0(4) . . ? C36 C31 P3 120.8(3) . . ? C32 C31 P3 119.2(3) . . ? C31 C32 C33 117.0(4) . . ? C31 C32 S1 125.1(4) . . ? C33 C32 S1 117.9(4) . . ? C34 C33 C32 121.9(4) . . ? C33 C34 C35 120.4(5) . . ? C36 C35 C34 118.6(5) . . ? C35 C36 C31 122.0(4) . . ? C38 C37 C42 118.9(4) . . ? C38 C37 P3 119.1(3) . . ? C42 C37 P3 121.9(3) . . ? C39 C38 C37 120.9(4) . . ? C38 C39 C40 119.6(5) . . ? C41 C40 C39 120.1(5) . . ? C40 C41 C42 120.6(4) . . ? C37 C42 C41 119.9(4) . . ? C48 C43 C44 118.7(4) . . ? C48 C43 P3 118.5(4) . . ? C44 C43 P3 122.8(4) . . ? C43 C44 C45 120.4(5) . . ? C46 C45 C44 120.2(5) . . ? C47 C46 C45 120.1(5) . . ? C46 C47 C48 120.1(5) . . ? C43 C48 C47 120.4(5) . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 30.07 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 3.385 _refine_diff_density_min -2.432 _refine_diff_density_rms 0.200