Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2001 data_ _publ_contact_author ; Dr Ulrich Fl\"orke Anorganische und Analytische Chemie Universit\"at-GH Paderborn Warburgerstr. 100 D-33098 Paderborn, FRG ; _publ_contact_author_email uf@chemie.uni-paderborn.de _publ_contact_author_fax '+49 5251 60 3423' _publ_contact_author_phone '+49 5251 60 2496' _publ_contact_letter _publ_section_title ; Diastereomeric metallatetrahedron complexes of the type Re~2~(MPPh~3~)(M´PPh~3~)(\m-PCy~2~)(CO)~7~(-)-thiocamphanate (M == Ag, Au, M´ == Cu, Ag, Au): synthesis, structure and CD data ; loop_ _publ_author_name _publ_author_address 'Haupt, Hans-J\"urgen' ;Fachbereich Chemie und Chemietechnik Universit\"at Paderborn Warburgerstr. 100 D-33098 Paderborn, FRG ; 'Seewald, Oliver' ;Fachbereich Chemie und Chemietechnik Universit\"at Paderborn Warburgerstr. 100 D-33098 Paderborn, FRG ; 'Fl\"orke, Ulrich' ;Fachbereich Chemie und Chemietechnik Universit\"at Paderborn Warburgerstr. 100 D-33098 Paderborn, FRG ; 'Buss, Volker' ;Theoretische Chemie Universit\"at Duisburg Lotharstr. 1 D-47057 Duisburg, FRG ; 'Weyherm\"uller, Thomas' ;Max-Planck-Institut f\"ur Strahlenchemie Stiftstr. 34-36 D-45470 M\"ulheim, FRG ; _journal_name_full 'Dalton Transactions' _journal_coden_Cambridge 186 data_5a/b _database_code_CSD 165357 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C65 H65 Au2 O10 P3 Re2 S' _chemical_formula_sum 'C65 H65 Au2 O10 P3 Re2 S' _chemical_formula_weight 1897.47 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Re' 'Re' -1.0185 7.2310 '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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2(1)' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 15.459(1) _cell_length_b 21.969(1) _cell_length_c 18.712(1) _cell_angle_alpha 90.00 _cell_angle_beta 91.15(1) _cell_angle_gamma 90.00 _cell_volume 6353.7(6) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.984 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3616 _exptl_absorpt_coefficient_mu 8.567 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '679 images 1\% in omega/40 sec.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 67050 _diffrn_reflns_av_R_equivalents 0.0758 _diffrn_reflns_av_sigmaI/netI 0.1068 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.61 _diffrn_reflns_theta_max 33.20 _reflns_number_total 40482 _reflns_number_gt 28984 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w==1/[\s^2^(Fo^2^)+(0.0694P)^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 SHELXL _refine_ls_extinction_coef 0.00000(2) _refine_ls_extinction_expression 'Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.005(6) _refine_ls_number_reflns 40482 _refine_ls_number_parameters 1481 _refine_ls_number_restraints 217 _refine_ls_R_factor_all 0.0975 _refine_ls_R_factor_gt 0.0614 _refine_ls_wR_factor_ref 0.1533 _refine_ls_wR_factor_gt 0.1353 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.008 _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 Re11 Re -0.26913(3) -0.138346(19) -0.87327(2) 0.02370(10) Uani 1 1 d . . . Re12 Re -0.30151(3) -0.17696(2) -1.04034(2) 0.02771(11) Uani 1 1 d . . . Au11 Au -0.29758(3) -0.04746(2) -0.98685(2) 0.02941(10) Uani 1 1 d . . . Au12 Au -0.43133(3) -0.12060(2) -0.95082(2) 0.03114(11) Uani 1 1 d . . . S11 S -0.14859(18) -0.07122(13) -0.91191(13) 0.0246(5) Uani 1 1 d . . . P11 P -0.3039(2) 0.05096(14) -1.02821(15) 0.0260(6) Uani 1 1 d . . . P12 P -0.5732(2) -0.09915(16) -0.93043(16) 0.0296(6) Uani 1 1 d . . . P13 P -0.2027(2) -0.21623(15) -0.94619(16) 0.0271(6) Uani 1 1 d . . . O101 O -0.3671(5) -0.0412(4) -0.7847(4) 0.0303(17) Uani 1 1 d . . . C101 C -0.3297(8) -0.0745(6) -0.8205(6) 0.030(3) Uani 1 1 d . . . O102 O -0.1565(6) -0.1666(5) -0.7417(4) 0.043(2) Uani 1 1 d . . . C102 C -0.1997(7) -0.1560(5) -0.7894(5) 0.026(2) Uani 1 1 d . . . O103 O -0.3923(6) -0.2337(5) -0.8129(5) 0.040(2) Uani 1 1 d . . . C103 C -0.3494(9) -0.1978(6) -0.8379(6) 0.033(3) Uani 1 1 d . . . O104 O -0.2529(7) -0.2694(5) -1.1539(5) 0.048(3) Uani 1 1 d . . . C104 C -0.2692(9) -0.2347(6) -1.1102(6) 0.036(3) Uani 1 1 d . . . O105 O -0.4309(7) -0.1203(5) -1.1492(5) 0.052(3) Uani 1 1 d . . . C105 C -0.3854(9) -0.1391(7) -1.1059(6) 0.039(3) Uani 1 1 d . . . O106 O -0.1444(7) -0.1029(5) -1.1012(5) 0.049(2) Uani 1 1 d . . . C106 C -0.2048(9) -0.1268(6) -1.0754(6) 0.034(3) Uani 1 1 d . . . O107 O -0.4426(6) -0.2692(5) -0.9937(5) 0.050(3) Uani 1 1 d . . . C107 C -0.3945(8) -0.2340(6) -1.0083(6) 0.031(3) Uani 1 1 d . . . C111 C -0.3061(7) 0.1054(5) -0.9536(6) 0.031(3) Uani 1 1 d D . . C112 C -0.2742(8) 0.1630(5) -0.9601(6) 0.039(3) Uani 1 1 d D . . H112 H -0.2530 0.1756 -1.0045 0.046 Uiso 1 1 calc R . . C113 C -0.2720(9) 0.2036(6) -0.9035(8) 0.055(4) Uani 1 1 d D . . H113 H -0.2508 0.2434 -0.9091 0.066 Uiso 1 1 calc R . . C114 C -0.3022(9) 0.1834(6) -0.8375(7) 0.050(4) Uani 1 1 d D . . H114 H -0.2989 0.2092 -0.7974 0.060 Uiso 1 1 calc R . . C115 C -0.3372(9) 0.1252(6) -0.8309(7) 0.043(3) Uani 1 1 d D . . H115 H -0.3605 0.1124 -0.7874 0.051 Uiso 1 1 calc R . . C116 C -0.3371(8) 0.0863(6) -0.8899(6) 0.043(3) Uani 1 1 d D . . H116 H -0.3587 0.0465 -0.8856 0.051 Uiso 1 1 calc R . . C121 C -0.3960(7) 0.0684(5) -1.0864(6) 0.034(3) Uani 1 1 d D . . C122 C -0.4189(8) 0.0258(6) -1.1361(7) 0.049(4) Uani 1 1 d D . . H122 H -0.3892 -0.0115 -1.1364 0.059 Uiso 1 1 calc R . . C123 C -0.4844(8) 0.0356(8) -1.1863(8) 0.065(5) Uani 1 1 d D . . H123 H -0.4988 0.0057 -1.2204 0.078 Uiso 1 1 calc R . . C124 C -0.5266(9) 0.0885(6) -1.1849(7) 0.049(4) Uani 1 1 d D . . H124 H -0.5713 0.0956 -1.2188 0.059 Uiso 1 1 calc R . . C125 C -0.5073(7) 0.1319(7) -1.1369(7) 0.044(3) Uani 1 1 d D . . H125 H -0.5379 0.1689 -1.1369 0.053 Uiso 1 1 calc R . . C126 C -0.4410(9) 0.1210(6) -1.0871(6) 0.046(3) Uani 1 1 d D . . H126 H -0.4273 0.1511 -1.0530 0.055 Uiso 1 1 calc R . . C131 C -0.2131(7) 0.0751(5) -1.0800(5) 0.029(2) Uani 1 1 d D . . C132 C -0.1305(8) 0.0531(5) -1.0638(5) 0.035(3) Uani 1 1 d D . . H132 H -0.1241 0.0238 -1.0275 0.042 Uiso 1 1 calc R . . C133 C -0.0581(8) 0.0723(6) -1.0984(6) 0.039(3) Uani 1 1 d D . . H133 H -0.0034 0.0564 -1.0861 0.047 Uiso 1 1 calc R . . C134 C -0.0670(9) 0.1152(6) -1.1516(7) 0.048(4) Uani 1 1 d D . . H134 H -0.0181 0.1291 -1.1759 0.058 Uiso 1 1 calc R . . C135 C -0.1485(9) 0.1381(7) -1.1693(8) 0.051(4) Uani 1 1 d D . . H135 H -0.1543 0.1666 -1.2066 0.061 Uiso 1 1 calc R . . C136 C -0.2208(8) 0.1197(6) -1.1332(7) 0.038(3) Uani 1 1 d D . . H136 H -0.2750 0.1371 -1.1443 0.046 Uiso 1 1 calc R . . C141 C -0.6484(7) -0.1010(5) -1.0063(5) 0.028(2) Uani 1 1 d D . . C142 C -0.7281(8) -0.0746(5) -1.0040(6) 0.037(3) Uani 1 1 d D . . H142 H -0.7431 -0.0533 -0.9625 0.044 Uiso 1 1 calc R . . C143 C -0.7873(8) -0.0778(6) -1.0596(6) 0.043(3) Uani 1 1 d D . . H143 H -0.8413 -0.0584 -1.0569 0.052 Uiso 1 1 calc R . . C144 C -0.7652(8) -0.1105(6) -1.1198(6) 0.038(3) Uani 1 1 d D . . H144 H -0.8052 -0.1146 -1.1580 0.046 Uiso 1 1 calc R . . C145 C -0.6837(10) -0.1373(7) -1.1239(6) 0.049(4) Uani 1 1 d D . . H145 H -0.6678 -0.1589 -1.1650 0.059 Uiso 1 1 calc R . . C146 C -0.6273(8) -0.1318(6) -1.0671(6) 0.038(3) Uani 1 1 d D . . H146 H -0.5722 -0.1496 -1.0698 0.045 Uiso 1 1 calc R . . C151 C -0.5811(7) -0.0209(6) -0.8977(6) 0.032(3) Uani 1 1 d D . . C152 C -0.5699(9) 0.0255(6) -0.9424(9) 0.066(5) Uani 1 1 d D . . H152 H -0.5598 0.0172 -0.9908 0.079 Uiso 1 1 calc R . . C153 C -0.5726(10) 0.0851(6) -0.9204(11) 0.074(6) Uani 1 1 d D . . H153 H -0.5638 0.1167 -0.9534 0.088 Uiso 1 1 calc R . . C154 C -0.5878(10) 0.0983(9) -0.8520(9) 0.083(7) Uani 1 1 d D . . H154 H -0.5924 0.1390 -0.8369 0.099 Uiso 1 1 calc R . . C155 C -0.5965(14) 0.0521(8) -0.8049(11) 0.092(8) Uani 1 1 d D . . H155 H -0.6046 0.0601 -0.7562 0.110 Uiso 1 1 calc R . . C156 C -0.5933(12) -0.0059(7) -0.8293(9) 0.080(6) Uani 1 1 d D . . H156 H -0.6002 -0.0376 -0.7961 0.096 Uiso 1 1 calc R . . C161 C -0.6287(9) -0.1458(6) -0.8646(6) 0.046(4) Uani 1 1 d D . . C162 C -0.5976(12) -0.2013(9) -0.8467(10) 0.097(7) Uiso 1 1 d D . . H162 H -0.5474 -0.2156 -0.8686 0.116 Uiso 1 1 calc R . . C163 C -0.6379(14) -0.2377(10) -0.7968(11) 0.110(8) Uiso 1 1 d D . . H163 H -0.6168 -0.2774 -0.7894 0.132 Uiso 1 1 calc R . . C164 C -0.7027(15) -0.2198(10) -0.7600(10) 0.118(11) Uani 1 1 d D . . H164 H -0.7211 -0.2405 -0.7190 0.141 Uiso 1 1 calc R . . C165 C -0.7410(13) -0.1703(11) -0.7842(10) 0.113(10) Uani 1 1 d D . . H165 H -0.7962 -0.1612 -0.7668 0.135 Uiso 1 1 calc R . . C166 C -0.7064(12) -0.1307(9) -0.8331(10) 0.087(6) Uiso 1 1 d D . . H166 H -0.7349 -0.0942 -0.8450 0.105 Uiso 1 1 calc R . . C171 C -0.0863(6) -0.2077(6) -0.9654(6) 0.034(3) Uani 1 1 d D . . H171 H -0.0811 -0.1665 -0.9861 0.041 Uiso 1 1 calc R . . C172 C -0.0261(7) -0.2072(7) -0.8999(6) 0.043(3) Uani 1 1 d D . . H17A H -0.0484 -0.1790 -0.8642 0.052 Uiso 1 1 calc R . . H17B H -0.0239 -0.2480 -0.8786 0.052 Uiso 1 1 calc R . . C173 C 0.0643(7) -0.1879(7) -0.9206(7) 0.047(3) Uani 1 1 d D . . H17C H 0.1025 -0.1884 -0.8782 0.056 Uiso 1 1 calc R . . H17D H 0.0625 -0.1462 -0.9391 0.056 Uiso 1 1 calc R . . C174 C 0.1003(7) -0.2301(7) -0.9771(7) 0.049(4) Uani 1 1 d D . . H17E H 0.1069 -0.2712 -0.9574 0.059 Uiso 1 1 calc R . . H17F H 0.1574 -0.2157 -0.9913 0.059 Uiso 1 1 calc R . . C175 C 0.0393(7) -0.2317(7) -1.0423(7) 0.054(4) Uani 1 1 d D . . H17G H 0.0377 -0.1914 -1.0648 0.064 Uiso 1 1 calc R . . H17H H 0.0615 -0.2607 -1.0773 0.064 Uiso 1 1 calc R . . C176 C -0.0523(7) -0.2502(7) -1.0225(7) 0.050(4) Uani 1 1 d D . . H17I H -0.0903 -0.2484 -1.0650 0.060 Uiso 1 1 calc R . . H17J H -0.0521 -0.2921 -1.0047 0.060 Uiso 1 1 calc R . . C181 C -0.2254(8) -0.2956(5) -0.9163(5) 0.034(3) Uani 1 1 d D . . H181 H -0.2856 -0.2930 -0.8993 0.041 Uiso 1 1 calc R . . C182 C -0.1751(8) -0.3155(5) -0.8504(5) 0.034(3) Uani 1 1 d D . . H18A H -0.1784 -0.2839 -0.8135 0.041 Uiso 1 1 calc R . . H18B H -0.1141 -0.3212 -0.8621 0.041 Uiso 1 1 calc R . . C183 C -0.2121(9) -0.3754(5) -0.8218(6) 0.043(3) Uani 1 1 d D . . H18C H -0.1760 -0.3894 -0.7814 0.052 Uiso 1 1 calc R . . H18D H -0.2704 -0.3680 -0.8042 0.052 Uiso 1 1 calc R . . C184 C -0.2160(8) -0.4250(5) -0.8785(6) 0.048(3) Uani 1 1 d D . . H18E H -0.1572 -0.4359 -0.8922 0.057 Uiso 1 1 calc R . . H18F H -0.2436 -0.4613 -0.8588 0.057 Uiso 1 1 calc R . . C185 C -0.2669(8) -0.4034(5) -0.9439(6) 0.039(3) Uani 1 1 d D . . H18G H -0.3275 -0.3973 -0.9311 0.047 Uiso 1 1 calc R . . H18H H -0.2653 -0.4350 -0.9808 0.047 Uiso 1 1 calc R . . C186 C -0.2311(8) -0.3442(4) -0.9739(6) 0.038(3) Uani 1 1 d D . . H18I H -0.1734 -0.3515 -0.9930 0.046 Uiso 1 1 calc R . . H18J H -0.2688 -0.3300 -1.0132 0.046 Uiso 1 1 calc R . . O190 O -0.1739(5) -0.0081(4) -0.7948(4) 0.0325(19) Uani 1 1 d . . . C190 C -0.1341(6) -0.0144(5) -0.8467(5) 0.023(2) Uani 1 1 d . . . O191 O -0.0175(5) 0.0161(4) -0.9291(4) 0.0293(17) Uani 1 1 d . . . C191 C -0.0575(6) 0.0272(5) -0.8596(5) 0.024(2) Uani 1 1 d . . . O192 O 0.1117(6) 0.0377(5) -0.9741(5) 0.045(2) Uani 1 1 d . . . C192 C 0.0640(9) 0.0396(7) -0.9246(7) 0.039(3) Uani 1 1 d . . . C193 C 0.0763(8) 0.0653(6) -0.8503(6) 0.035(3) Uani 1 1 d . . . C194 C 0.0164(7) 0.1224(5) -0.8508(6) 0.030(2) Uani 1 1 d . . . H19A H 0.0235 0.1457 -0.8064 0.036 Uiso 1 1 calc R . . H19B H 0.0291 0.1491 -0.8913 0.036 Uiso 1 1 calc R . . C195 C -0.0752(8) 0.0959(5) -0.8580(6) 0.032(2) Uani 1 1 d . . . H19C H -0.1042 0.1096 -0.9022 0.038 Uiso 1 1 calc R . . H19D H -0.1104 0.1071 -0.8171 0.038 Uiso 1 1 calc R . . C196 C 0.1681(8) 0.0785(7) -0.8305(7) 0.044(3) Uani 1 1 d . . . H19E H 0.1712 0.0952 -0.7825 0.065 Uiso 1 1 calc R . . H19F H 0.1913 0.1078 -0.8639 0.065 Uiso 1 1 calc R . . H19G H 0.2016 0.0412 -0.8323 0.065 Uiso 1 1 calc R . . C197 C 0.0218(6) 0.0185(5) -0.8086(5) 0.024(2) Uani 1 1 d . . . C198 C 0.0060(7) 0.0360(5) -0.7320(5) 0.027(2) Uani 1 1 d . . . H19H H -0.0185 0.0766 -0.7305 0.041 Uiso 1 1 calc R . . H19I H 0.0604 0.0354 -0.7051 0.041 Uiso 1 1 calc R . . H19J H -0.0339 0.0073 -0.7111 0.041 Uiso 1 1 calc R . . C199 C 0.0627(8) -0.0449(6) -0.8116(6) 0.034(3) Uani 1 1 d . . . H19K H 0.0739 -0.0554 -0.8610 0.052 Uiso 1 1 calc R . . H19L H 0.0236 -0.0745 -0.7915 0.052 Uiso 1 1 calc R . . H19M H 0.1168 -0.0449 -0.7844 0.052 Uiso 1 1 calc R . . Re21 Re -0.23055(3) -0.56900(2) -1.61545(2) 0.02237(9) Uani 1 1 d . . . Re22 Re -0.19017(3) -0.53752(2) -1.44899(2) 0.02200(9) Uani 1 1 d . . . Au21 Au -0.06791(3) -0.595767(19) -1.54271(2) 0.02364(9) Uani 1 1 d . . . Au22 Au -0.20629(3) -0.664839(19) -1.50864(2) 0.02415(9) Uani 1 1 d . . . S21 S -0.35632(17) -0.63274(14) -1.57864(14) 0.0254(5) Uani 1 1 d . . . P21 P 0.07364(18) -0.61794(14) -1.56572(14) 0.0220(5) Uani 1 1 d . . . P22 P -0.20760(19) -0.76562(14) -1.47618(15) 0.0225(5) Uani 1 1 d . . . P23 P -0.29092(19) -0.49180(14) -1.53764(16) 0.0256(6) Uani 1 1 d . . . O201 O -0.1025(5) -0.4765(4) -1.6757(5) 0.0340(19) Uani 1 1 d . . . C201 C -0.1482(7) -0.5122(6) -1.6498(6) 0.028(2) Uani 1 1 d . . . O202 O -0.1468(5) -0.6661(5) -1.7112(4) 0.035(2) Uani 1 1 d . . . C202 C -0.1767(7) -0.6330(5) -1.6723(6) 0.026(2) Uani 1 1 d . . . O203 O -0.3435(5) -0.5335(5) -1.7443(4) 0.040(2) Uani 1 1 d . . . C203 C -0.3001(7) -0.5473(6) -1.6953(6) 0.031(2) Uani 1 1 d . . . O204 O -0.0616(6) -0.6048(4) -1.3472(5) 0.038(2) Uani 1 1 d . . . C204 C -0.1119(8) -0.5809(6) -1.3870(6) 0.033(3) Uani 1 1 d . . . O205 O -0.2366(6) -0.4425(5) -1.3355(4) 0.039(2) Uani 1 1 d . . . C205 C -0.2184(8) -0.4791(6) -1.3791(6) 0.033(3) Uani 1 1 d . . . O206 O -0.3413(6) -0.6115(5) -1.3860(5) 0.048(2) Uani 1 1 d . . . C206 C -0.2888(9) -0.5887(7) -1.4123(6) 0.037(3) Uani 1 1 d . . . O207 O -0.0366(6) -0.4521(5) -1.4845(5) 0.045(2) Uani 1 1 d . . . C207 C -0.0939(7) -0.4844(5) -1.4773(6) 0.027(2) Uani 1 1 d . . . C211 C 0.1183(7) -0.5707(5) -1.6363(6) 0.035(3) Uani 1 1 d D . . C212 C 0.0693(8) -0.5626(5) -1.6975(5) 0.033(2) Uani 1 1 d D . . H212 H 0.0131 -0.5788 -1.7002 0.040 Uiso 1 1 calc R . . C213 C 0.1005(9) -0.5315(6) -1.7543(6) 0.045(3) Uani 1 1 d D . . H213 H 0.0669 -0.5263 -1.7963 0.054 Uiso 1 1 calc R . . C214 C 0.1808(10) -0.5084(9) -1.7484(8) 0.084(7) Uani 1 1 d D . . H214 H 0.2035 -0.4876 -1.7877 0.101 Uiso 1 1 calc R . . C215 C 0.2305(12) -0.5139(10) -1.6882(8) 0.103(9) Uani 1 1 d D . . H215 H 0.2860 -0.4964 -1.6859 0.124 Uiso 1 1 calc R . . C216 C 0.1991(9) -0.5452(8) -1.6302(6) 0.064(5) Uani 1 1 d D . . H216 H 0.2322 -0.5489 -1.5877 0.077 Uiso 1 1 calc R . . C221 C 0.1508(7) -0.6149(5) -1.4928(5) 0.027(2) Uani 1 1 d D . . C222 C 0.2278(7) -0.6476(5) -1.4951(5) 0.034(3) Uani 1 1 d D . . H222 H 0.2384 -0.6739 -1.5336 0.041 Uiso 1 1 calc R . . C223 C 0.2897(8) -0.6412(6) -1.4396(6) 0.041(3) Uani 1 1 d D . . H223 H 0.3420 -0.6628 -1.4411 0.049 Uiso 1 1 calc R . . C224 C 0.2738(8) -0.6035(6) -1.3836(5) 0.040(3) Uani 1 1 d D . . H224 H 0.3155 -0.6003 -1.3466 0.048 Uiso 1 1 calc R . . C225 C 0.1994(7) -0.5703(6) -1.3794(5) 0.033(3) Uani 1 1 d D . . H225 H 0.1898 -0.5444 -1.3403 0.039 Uiso 1 1 calc R . . C226 C 0.1371(7) -0.5760(6) -1.4355(5) 0.029(2) Uani 1 1 d D . . H226 H 0.0858 -0.5531 -1.4340 0.034 Uiso 1 1 calc R . . C231 C 0.0811(7) -0.6955(5) -1.5991(5) 0.026(2) Uani 1 1 d D . . C232 C 0.1222(6) -0.7105(6) -1.6630(5) 0.031(3) Uani 1 1 d D . . H232 H 0.1479 -0.6800 -1.6907 0.037 Uiso 1 1 calc R . . C233 C 0.1243(8) -0.7705(6) -1.6846(7) 0.045(4) Uani 1 1 d D . . H233 H 0.1509 -0.7807 -1.7277 0.054 Uiso 1 1 calc R . . C234 C 0.0884(7) -0.8150(6) -1.6443(6) 0.036(3) Uani 1 1 d D . . H234 H 0.0924 -0.8558 -1.6590 0.043 Uiso 1 1 calc R . . C235 C 0.0468(8) -0.8012(5) -1.5832(6) 0.036(3) Uani 1 1 d D . . H235 H 0.0205 -0.8324 -1.5570 0.043 Uiso 1 1 calc R . . C236 C 0.0425(8) -0.7415(5) -1.5587(6) 0.034(3) Uani 1 1 d D . . H236 H 0.0144 -0.7322 -1.5161 0.040 Uiso 1 1 calc R . . C241 C -0.2080(6) -0.8153(5) -1.5532(5) 0.025(2) Uani 1 1 d D . . C242 C -0.1723(7) -0.7941(5) -1.6161(5) 0.029(2) Uani 1 1 d D . . H242 H -0.1487 -0.7547 -1.6180 0.035 Uiso 1 1 calc R . . C243 C -0.1715(7) -0.8308(6) -1.6757(6) 0.035(3) Uani 1 1 d D . . H243 H -0.1487 -0.8155 -1.7183 0.042 Uiso 1 1 calc R . . C244 C -0.2025(8) -0.8881(6) -1.6745(6) 0.042(3) Uani 1 1 d D . . H244 H -0.1966 -0.9138 -1.7143 0.050 Uiso 1 1 calc R . . C245 C -0.2423(9) -0.9083(6) -1.6153(7) 0.048(4) Uani 1 1 d D . . H245 H -0.2693 -0.9466 -1.6158 0.057 Uiso 1 1 calc R . . C246 C -0.2436(9) -0.8728(6) -1.5533(7) 0.043(3) Uani 1 1 d D . . H246 H -0.2688 -0.8882 -1.5117 0.052 Uiso 1 1 calc R . . C251 C -0.3003(7) -0.7911(5) -1.4247(5) 0.025(2) Uani 1 1 d D . . C252 C -0.3783(7) -0.7638(6) -1.4394(6) 0.037(3) Uani 1 1 d D . . H252 H -0.3821 -0.7322 -1.4732 0.045 Uiso 1 1 calc R . . C253 C -0.4508(8) -0.7827(7) -1.4049(7) 0.052(4) Uani 1 1 d D . . H253 H -0.5044 -0.7645 -1.4162 0.062 Uiso 1 1 calc R . . C254 C -0.4463(8) -0.8286(6) -1.3530(6) 0.042(3) Uani 1 1 d D . . H254 H -0.4957 -0.8406 -1.3280 0.050 Uiso 1 1 calc R . . C255 C -0.3665(7) -0.8559(6) -1.3397(6) 0.032(3) Uani 1 1 d D . . H255 H -0.3623 -0.8880 -1.3065 0.038 Uiso 1 1 calc R . . C256 C -0.2937(8) -0.8370(6) -1.3740(6) 0.038(3) Uani 1 1 d D . . H256 H -0.2398 -0.8549 -1.3633 0.045 Uiso 1 1 calc R . . C261 C -0.1181(7) -0.7902(5) -1.4205(6) 0.032(3) Uani 1 1 d D . . C262 C -0.0872(8) -0.7503(7) -1.3702(6) 0.051(4) Uani 1 1 d D . . H262 H -0.1092 -0.7105 -1.3691 0.061 Uiso 1 1 calc R . . C263 C -0.0247(10) -0.7674(10) -1.3213(8) 0.081(7) Uani 1 1 d D . . H263 H -0.0050 -0.7400 -1.2860 0.097 Uiso 1 1 calc R . . C264 C 0.0101(10) -0.8276(9) -1.3249(9) 0.093(9) Uani 1 1 d D . . H264 H 0.0572 -0.8390 -1.2953 0.112 Uiso 1 1 calc R . . C265 C -0.0276(11) -0.8706(11) -1.3742(9) 0.104(10) Uani 1 1 d D . . H265 H -0.0129 -0.9121 -1.3730 0.125 Uiso 1 1 calc R . . C266 C -0.0858(11) -0.8479(8) -1.4229(7) 0.067(6) Uani 1 1 d D . . H266 H -0.1048 -0.8735 -1.4603 0.080 Uiso 1 1 calc R . . C271 C -0.4062(6) -0.5008(5) -1.5126(5) 0.031(3) Uani 1 1 d D . . H271 H -0.4112 -0.5439 -1.4977 0.038 Uiso 1 1 calc R . . C272 C -0.4355(7) -0.4640(6) -1.4479(7) 0.045(3) Uani 1 1 d D . . H27A H -0.4354 -0.4206 -1.4596 0.054 Uiso 1 1 calc R . . H27B H -0.3949 -0.4706 -1.4077 0.054 Uiso 1 1 calc R . . C273 C -0.5273(7) -0.4834(9) -1.4259(8) 0.073(6) Uani 1 1 d D . . H27C H -0.5253 -0.5250 -1.4072 0.088 Uiso 1 1 calc R . . H27D H -0.5470 -0.4566 -1.3877 0.088 Uiso 1 1 calc R . . C274 C -0.5920(7) -0.4804(7) -1.4892(8) 0.067(5) Uani 1 1 d D . . H27E H -0.6477 -0.4969 -1.4744 0.080 Uiso 1 1 calc R . . H27F H -0.6009 -0.4378 -1.5030 0.080 Uiso 1 1 calc R . . C275 C -0.5606(6) -0.5161(7) -1.5536(7) 0.054(4) Uani 1 1 d D . . H27G H -0.6019 -0.5111 -1.5936 0.065 Uiso 1 1 calc R . . H27H H -0.5577 -0.5595 -1.5416 0.065 Uiso 1 1 calc R . . C276 C -0.4712(6) -0.4941(7) -1.5760(7) 0.048(4) Uani 1 1 d D . . H27I H -0.4746 -0.4514 -1.5909 0.057 Uiso 1 1 calc R . . H27J H -0.4516 -0.5182 -1.6167 0.057 Uiso 1 1 calc R . . C281 C -0.2803(9) -0.4112(5) -1.5628(6) 0.047(4) Uani 1 1 d D . . H281 H -0.3247 -0.3919 -1.5329 0.056 Uiso 1 1 calc R . . C282 C -0.3128(6) -0.3958(5) -1.6360(5) 0.027(2) Uani 1 1 d D . . H28A H -0.2762 -0.4163 -1.6708 0.032 Uiso 1 1 calc R . . H28B H -0.3715 -0.4121 -1.6420 0.032 Uiso 1 1 calc R . . C283 C -0.3148(10) -0.3304(5) -1.6528(8) 0.065(5) Uani 1 1 d D . . H28C H -0.3227 -0.3257 -1.7046 0.078 Uiso 1 1 calc R . . H28D H -0.3653 -0.3123 -1.6302 0.078 Uiso 1 1 calc R . . C284 C -0.2384(10) -0.2962(7) -1.6303(9) 0.086(7) Uani 1 1 d D . . H28E H -0.2521 -0.2526 -1.6325 0.104 Uiso 1 1 calc R . . H28F H -0.1923 -0.3039 -1.6643 0.104 Uiso 1 1 calc R . . C285 C -0.2048(9) -0.3109(5) -1.5563(7) 0.046(4) Uani 1 1 d D . . H28G H -0.1461 -0.2946 -1.5506 0.056 Uiso 1 1 calc R . . H28H H -0.2414 -0.2906 -1.5214 0.056 Uiso 1 1 calc R . . C286 C -0.2030(9) -0.3778(5) -1.5408(8) 0.055(4) Uani 1 1 d D . . H28I H -0.1533 -0.3958 -1.5646 0.066 Uiso 1 1 calc R . . H28J H -0.1940 -0.3835 -1.4892 0.066 Uiso 1 1 calc R . . O290 O -0.3476(6) -0.6847(5) -1.7059(5) 0.054(3) Uani 1 1 d . . . C290 C -0.3884(7) -0.6774(6) -1.6515(6) 0.032(2) Uani 1 1 d . . . O291 O -0.5037(5) -0.7101(5) -1.5740(4) 0.040(2) Uani 1 1 d . . . C291 C -0.4804(7) -0.7005(6) -1.6471(6) 0.032(2) Uani 1 1 d . . . O292 O -0.6101(6) -0.7642(6) -1.5241(5) 0.056(3) Uani 1 1 d . . . C292 C -0.5736(8) -0.7483(7) -1.5773(7) 0.039(3) Uani 1 1 d . . . C293 C -0.5948(7) -0.7619(6) -1.6545(6) 0.031(3) Uani 1 1 d . . . C294 C -0.6296(8) -0.6984(6) -1.6808(6) 0.037(3) Uani 1 1 d . . . H29A H -0.6538 -0.7011 -1.7295 0.045 Uiso 1 1 calc R . . H29B H -0.6741 -0.6829 -1.6489 0.045 Uiso 1 1 calc R . . C295 C -0.5497(7) -0.6580(6) -1.6783(7) 0.034(3) Uani 1 1 d . . . H29C H -0.5582 -0.6226 -1.6474 0.041 Uiso 1 1 calc R . . H29D H -0.5346 -0.6441 -1.7262 0.041 Uiso 1 1 calc R . . C296 C -0.6520(8) -0.8161(6) -1.6665(7) 0.043(3) Uani 1 1 d . . . H29E H -0.6620 -0.8219 -1.7174 0.065 Uiso 1 1 calc R . . H29F H -0.7069 -0.8095 -1.6434 0.065 Uiso 1 1 calc R . . H29G H -0.6243 -0.8520 -1.6464 0.065 Uiso 1 1 calc R . . C297 C -0.5011(7) -0.7617(5) -1.6842(6) 0.029(2) Uani 1 1 d . . . C298 C -0.4472(8) -0.8139(7) -1.6532(7) 0.041(3) Uani 1 1 d . . . H29H H -0.4505 -0.8134 -1.6015 0.061 Uiso 1 1 calc R . . H29I H -0.3875 -0.8091 -1.6670 0.061 Uiso 1 1 calc R . . H29J H -0.4694 -0.8523 -1.6713 0.061 Uiso 1 1 calc R . . C299 C -0.4959(8) -0.7614(6) -1.7650(7) 0.038(3) Uani 1 1 d . . . H29K H -0.5315 -0.7287 -1.7843 0.058 Uiso 1 1 calc R . . H29L H -0.5165 -0.8000 -1.7838 0.058 Uiso 1 1 calc R . . H29M H -0.4363 -0.7552 -1.7786 0.058 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 Re11 0.0281(2) 0.0187(2) 0.02415(19) -0.00209(16) -0.00414(16) 0.00118(17) Re12 0.0389(3) 0.0185(2) 0.0255(2) -0.00452(16) -0.00451(18) 0.00210(19) Au11 0.0402(3) 0.0194(2) 0.0284(2) -0.00141(16) -0.00445(18) 0.00327(19) Au12 0.0322(2) 0.0226(2) 0.0382(2) -0.00684(18) -0.00994(19) 0.00458(19) S11 0.0325(14) 0.0177(13) 0.0235(11) -0.0033(10) -0.0032(10) -0.0016(11) P11 0.0355(16) 0.0183(14) 0.0239(12) -0.0011(10) -0.0075(11) 0.0044(12) P12 0.0323(16) 0.0226(15) 0.0333(14) -0.0055(12) -0.0088(12) 0.0014(13) P13 0.0305(15) 0.0199(15) 0.0307(14) -0.0038(11) -0.0045(12) 0.0010(11) O101 0.031(4) 0.027(4) 0.032(4) -0.002(3) -0.004(3) 0.010(4) C101 0.031(6) 0.029(7) 0.030(5) -0.003(5) 0.004(4) 0.002(5) O102 0.055(5) 0.048(6) 0.025(4) -0.004(4) -0.013(4) 0.020(5) C102 0.032(5) 0.026(6) 0.020(4) -0.006(4) -0.004(4) -0.003(4) O103 0.033(5) 0.040(6) 0.049(5) 0.001(4) 0.008(4) -0.003(4) C103 0.049(7) 0.022(6) 0.027(5) -0.002(4) -0.001(5) -0.005(5) O104 0.077(7) 0.036(6) 0.030(4) -0.010(4) 0.003(5) 0.014(5) C104 0.052(8) 0.033(7) 0.023(5) 0.009(5) 0.003(5) 0.016(6) O105 0.072(7) 0.026(5) 0.056(6) -0.011(4) -0.029(5) 0.006(5) C105 0.050(8) 0.036(8) 0.029(5) -0.008(5) -0.008(5) -0.015(6) O106 0.068(7) 0.036(6) 0.043(5) -0.002(4) 0.008(5) 0.002(5) C106 0.046(7) 0.023(6) 0.032(6) 0.006(5) 0.004(5) 0.004(5) O107 0.056(6) 0.041(6) 0.052(6) -0.017(5) 0.006(5) -0.017(5) C107 0.046(7) 0.021(6) 0.024(5) -0.004(4) -0.001(5) 0.009(5) C111 0.048(7) 0.018(6) 0.027(5) -0.005(4) -0.001(5) 0.007(5) C112 0.068(9) 0.021(6) 0.028(5) 0.001(5) 0.006(6) -0.002(6) C113 0.070(10) 0.031(8) 0.065(9) -0.028(7) 0.000(8) 0.017(7) C114 0.069(10) 0.050(10) 0.031(6) -0.012(6) -0.006(7) 0.018(8) C115 0.049(8) 0.044(9) 0.035(6) -0.007(6) 0.007(6) 0.018(7) C116 0.051(8) 0.026(7) 0.050(7) 0.003(6) -0.017(6) 0.011(6) C121 0.028(6) 0.046(8) 0.028(5) 0.015(5) 0.001(5) 0.009(5) C122 0.058(9) 0.035(8) 0.053(8) -0.005(6) -0.022(7) 0.001(7) C123 0.042(8) 0.076(13) 0.074(11) -0.001(9) -0.035(8) -0.010(8) C124 0.038(7) 0.064(10) 0.046(8) 0.012(7) -0.003(6) 0.001(7) C125 0.027(6) 0.054(9) 0.053(8) 0.017(7) -0.001(6) 0.014(6) C126 0.063(9) 0.038(8) 0.035(6) 0.002(5) -0.020(6) 0.021(7) C131 0.038(6) 0.028(6) 0.021(5) -0.005(4) -0.009(4) 0.004(5) C132 0.059(8) 0.034(7) 0.012(4) -0.006(4) -0.007(5) -0.010(6) C133 0.047(7) 0.048(9) 0.022(5) 0.006(5) -0.009(5) 0.005(6) C134 0.041(7) 0.054(10) 0.049(8) -0.007(7) -0.007(6) -0.019(7) C135 0.056(9) 0.047(9) 0.050(8) 0.008(7) -0.007(7) -0.014(7) C136 0.047(7) 0.023(6) 0.045(7) 0.008(5) -0.003(6) 0.011(5) C141 0.034(6) 0.022(6) 0.027(5) -0.003(4) -0.007(4) 0.001(5) C142 0.048(7) 0.031(7) 0.032(6) -0.005(5) -0.002(5) -0.005(6) C143 0.033(6) 0.051(9) 0.044(7) 0.004(6) -0.014(6) 0.000(6) C144 0.040(7) 0.026(7) 0.048(7) 0.001(5) -0.018(6) -0.006(5) C145 0.080(11) 0.038(8) 0.031(6) 0.001(6) 0.003(6) -0.007(8) C146 0.034(6) 0.036(7) 0.043(6) -0.004(6) -0.011(5) 0.004(6) C151 0.020(5) 0.031(7) 0.044(6) -0.010(5) -0.008(5) 0.002(5) C152 0.102(14) 0.027(8) 0.066(10) -0.005(7) -0.019(10) 0.021(8) C153 0.079(12) 0.019(7) 0.121(16) -0.004(9) -0.032(11) 0.010(8) C154 0.044(9) 0.055(13) 0.15(2) -0.058(14) 0.010(11) -0.003(9) C155 0.136(19) 0.044(11) 0.097(15) -0.043(11) 0.053(14) -0.009(12) C156 0.106(15) 0.044(10) 0.092(13) -0.025(9) 0.062(12) -0.015(10) C161 0.075(10) 0.041(8) 0.022(5) 0.004(5) 0.005(6) 0.032(7) C164 0.18(2) 0.088(17) 0.091(15) 0.067(13) 0.085(16) 0.069(16) C165 0.104(16) 0.15(3) 0.081(14) 0.046(15) -0.006(12) -0.083(17) C171 0.023(5) 0.036(7) 0.042(6) -0.015(5) 0.001(5) 0.003(5) C172 0.047(8) 0.030(7) 0.053(8) 0.000(6) 0.005(6) 0.000(6) C173 0.033(6) 0.048(9) 0.060(8) -0.006(7) -0.010(6) 0.000(6) C174 0.024(6) 0.044(8) 0.080(10) -0.013(7) -0.011(6) 0.007(5) C175 0.049(8) 0.051(9) 0.062(9) -0.031(7) 0.019(7) 0.001(7) C176 0.046(8) 0.040(8) 0.063(9) -0.028(7) -0.002(7) 0.009(6) C181 0.047(7) 0.024(6) 0.032(6) -0.003(5) -0.007(5) -0.010(5) C182 0.039(7) 0.035(7) 0.027(5) -0.006(5) 0.000(5) -0.005(5) C183 0.070(9) 0.029(7) 0.032(6) 0.004(5) 0.010(6) -0.004(6) C184 0.042(7) 0.031(7) 0.070(9) 0.009(7) 0.005(7) -0.002(6) C185 0.031(6) 0.035(7) 0.051(7) -0.006(6) -0.008(5) -0.001(5) C186 0.038(6) 0.026(6) 0.050(7) 0.000(5) 0.004(5) -0.003(5) O190 0.038(4) 0.033(5) 0.026(4) -0.002(3) 0.004(3) -0.011(4) C190 0.023(5) 0.017(5) 0.028(5) 0.000(4) -0.007(4) 0.003(4) O191 0.035(4) 0.031(5) 0.022(3) -0.004(3) 0.005(3) -0.006(3) C191 0.025(5) 0.025(5) 0.021(4) -0.001(4) -0.007(4) 0.002(4) O192 0.041(5) 0.053(6) 0.042(5) -0.013(4) 0.009(4) -0.012(5) C192 0.041(7) 0.041(8) 0.034(6) -0.004(6) 0.004(5) -0.010(6) C193 0.046(7) 0.022(6) 0.038(6) 0.002(5) -0.009(5) -0.002(5) C194 0.036(6) 0.022(5) 0.033(5) 0.006(4) -0.001(5) -0.007(4) C195 0.038(6) 0.021(6) 0.035(6) -0.005(4) -0.005(5) 0.004(5) C196 0.047(7) 0.049(9) 0.036(6) 0.002(6) 0.000(6) -0.016(6) C197 0.024(5) 0.018(5) 0.028(5) -0.001(4) -0.009(4) 0.001(4) C198 0.030(5) 0.026(6) 0.026(5) 0.006(4) -0.003(4) 0.001(4) C199 0.041(6) 0.027(6) 0.035(6) 0.004(5) -0.009(5) 0.006(5) Re21 0.02070(19) 0.0203(2) 0.02591(19) 0.00190(16) -0.00518(15) -0.00053(16) Re22 0.02280(19) 0.0183(2) 0.02478(18) -0.00237(15) -0.00231(15) 0.00173(16) Au21 0.02060(19) 0.0199(2) 0.03031(19) -0.00347(16) -0.00349(15) 0.00192(16) Au22 0.0280(2) 0.0166(2) 0.02775(19) -0.00014(15) -0.00113(16) -0.00088(16) S21 0.0196(12) 0.0262(14) 0.0300(12) 0.0001(11) -0.0048(10) -0.0009(11) P21 0.0210(13) 0.0214(14) 0.0236(12) -0.0020(10) -0.0016(10) 0.0013(10) P22 0.0252(13) 0.0178(14) 0.0245(12) -0.0009(10) -0.0008(10) -0.0009(11) P23 0.0226(13) 0.0166(14) 0.0374(15) -0.0008(11) -0.0039(11) 0.0003(11) O201 0.029(4) 0.025(5) 0.048(5) 0.005(4) 0.003(4) -0.007(4) C201 0.017(5) 0.023(6) 0.045(6) -0.006(5) -0.007(5) 0.008(4) O202 0.036(4) 0.042(6) 0.027(4) -0.003(4) -0.004(3) 0.004(4) C202 0.027(5) 0.018(5) 0.030(5) 0.007(4) -0.012(4) 0.000(4) O203 0.039(5) 0.042(6) 0.039(4) 0.004(4) -0.011(4) 0.012(4) C203 0.032(6) 0.029(6) 0.031(5) -0.002(5) -0.004(5) 0.000(5) O204 0.047(5) 0.024(4) 0.042(4) -0.003(4) -0.015(4) 0.008(4) C204 0.043(7) 0.024(6) 0.033(6) 0.004(5) 0.011(5) 0.006(5) O205 0.043(5) 0.044(6) 0.030(4) -0.013(4) -0.006(4) 0.010(4) C205 0.027(5) 0.039(7) 0.033(6) -0.008(5) -0.011(5) 0.001(5) O206 0.044(5) 0.044(6) 0.058(6) -0.004(5) 0.010(5) -0.009(5) C206 0.043(7) 0.038(8) 0.028(5) 0.007(5) -0.001(5) 0.011(6) O207 0.046(5) 0.039(6) 0.050(5) -0.010(4) 0.005(4) -0.016(4) C207 0.030(5) 0.021(6) 0.029(5) -0.001(4) -0.004(4) 0.002(4) C211 0.047(7) 0.022(6) 0.034(6) -0.004(5) -0.009(5) -0.008(5) C212 0.050(7) 0.023(5) 0.026(5) 0.010(4) 0.003(5) 0.013(5) C213 0.057(8) 0.042(8) 0.035(6) 0.019(6) 0.001(6) 0.008(7) C214 0.118(16) 0.087(15) 0.048(9) 0.052(10) 0.004(10) -0.013(13) C215 0.103(15) 0.14(2) 0.062(11) 0.048(12) -0.019(10) -0.098(15) C216 0.064(9) 0.092(13) 0.037(7) 0.033(7) -0.016(6) -0.061(9) C221 0.023(5) 0.024(6) 0.033(5) -0.002(4) 0.000(4) 0.002(4) C222 0.033(6) 0.038(7) 0.031(5) -0.003(5) -0.007(5) 0.006(5) C223 0.030(6) 0.044(8) 0.047(7) -0.008(6) -0.015(5) 0.008(6) C224 0.042(7) 0.059(10) 0.019(5) -0.002(5) -0.006(5) -0.012(7) C225 0.021(5) 0.050(8) 0.027(5) -0.010(5) -0.004(4) -0.009(5) C226 0.027(5) 0.026(6) 0.033(5) 0.001(4) 0.004(4) -0.008(5) C231 0.031(6) 0.022(6) 0.025(5) -0.003(4) -0.001(4) 0.005(4) C232 0.026(5) 0.037(7) 0.029(5) -0.005(5) -0.001(4) 0.007(5) C233 0.040(7) 0.054(9) 0.043(7) -0.025(6) 0.012(6) 0.016(6) C234 0.034(6) 0.019(6) 0.055(8) -0.006(5) -0.022(6) 0.005(5) C235 0.038(6) 0.029(7) 0.041(6) 0.010(5) -0.005(5) -0.003(5) C236 0.038(6) 0.023(6) 0.039(6) 0.007(5) 0.004(5) -0.002(5) C241 0.020(5) 0.030(6) 0.026(5) -0.009(4) -0.001(4) 0.001(4) C242 0.037(6) 0.026(6) 0.023(5) -0.004(4) -0.001(4) -0.003(5) C243 0.028(6) 0.045(8) 0.033(6) 0.003(5) -0.007(5) 0.010(5) C244 0.051(8) 0.041(8) 0.034(6) -0.018(6) 0.014(6) -0.002(6) C245 0.050(8) 0.031(7) 0.063(9) -0.003(6) 0.013(7) -0.017(6) C246 0.062(9) 0.021(6) 0.047(7) -0.007(5) 0.013(7) -0.001(6) C251 0.031(5) 0.023(6) 0.020(4) -0.002(4) -0.004(4) -0.009(4) C252 0.030(6) 0.046(9) 0.036(6) 0.009(6) -0.001(5) 0.005(6) C253 0.029(7) 0.079(13) 0.047(8) -0.003(8) 0.000(6) -0.018(7) C254 0.046(7) 0.056(9) 0.024(5) 0.002(5) 0.007(5) -0.029(7) C255 0.035(6) 0.031(6) 0.030(5) 0.014(5) 0.003(5) -0.021(5) C256 0.033(6) 0.042(8) 0.039(6) 0.003(6) 0.005(5) -0.015(6) C261 0.029(6) 0.036(7) 0.033(6) 0.010(5) 0.010(5) 0.008(5) C262 0.039(7) 0.070(11) 0.043(8) 0.020(7) -0.012(6) -0.019(7) C263 0.062(10) 0.126(19) 0.052(9) 0.051(11) -0.028(8) -0.051(12) C264 0.034(8) 0.18(3) 0.069(12) 0.081(15) 0.019(8) 0.032(12) C265 0.070(12) 0.18(3) 0.067(12) 0.052(15) 0.036(10) 0.077(15) C266 0.084(12) 0.090(14) 0.028(6) 0.012(7) 0.014(7) 0.048(11) C271 0.021(5) 0.022(6) 0.050(7) -0.010(5) 0.000(5) -0.007(4) C272 0.031(6) 0.029(7) 0.074(9) -0.024(6) 0.016(6) -0.004(5) C273 0.019(6) 0.091(14) 0.110(14) -0.057(12) 0.022(7) 0.003(7) C274 0.021(6) 0.042(9) 0.138(17) -0.012(10) 0.019(8) -0.008(6) C275 0.017(5) 0.046(9) 0.099(12) -0.001(8) -0.009(7) 0.002(5) C276 0.025(6) 0.038(8) 0.079(10) 0.017(7) -0.013(6) 0.006(5) C281 0.075(10) 0.017(6) 0.047(7) 0.014(5) -0.011(7) -0.013(6) C282 0.018(5) 0.026(6) 0.037(6) 0.006(5) 0.008(4) 0.005(4) C283 0.111(14) 0.037(9) 0.047(8) 0.011(7) -0.011(9) 0.003(9) C284 0.061(10) 0.053(10) 0.142(17) 0.053(11) -0.070(11) -0.029(8) C285 0.050(8) 0.017(6) 0.072(9) 0.009(6) -0.018(7) -0.010(5) C286 0.068(10) 0.035(8) 0.060(9) 0.004(7) -0.007(8) -0.012(7) O290 0.049(6) 0.076(8) 0.036(5) -0.019(5) 0.004(4) -0.028(6) C290 0.026(5) 0.031(6) 0.037(6) -0.006(5) -0.011(4) -0.005(5) O291 0.032(4) 0.059(7) 0.029(4) -0.010(4) -0.004(3) -0.006(4) C291 0.025(5) 0.042(7) 0.027(5) -0.006(5) -0.001(4) -0.003(5) O292 0.027(5) 0.097(9) 0.044(5) 0.017(5) -0.004(4) -0.017(5) C292 0.032(6) 0.041(8) 0.043(7) 0.008(6) -0.011(6) -0.010(6) C293 0.021(5) 0.035(7) 0.036(6) 0.002(5) -0.005(4) -0.006(5) C294 0.044(7) 0.031(6) 0.037(6) 0.002(5) 0.002(5) -0.005(5) C295 0.023(5) 0.026(6) 0.053(7) -0.002(5) -0.004(5) 0.004(5) C296 0.037(7) 0.041(8) 0.053(8) -0.003(6) 0.001(6) -0.010(6) C297 0.026(5) 0.027(6) 0.033(5) -0.004(4) -0.002(4) -0.001(4) C298 0.032(6) 0.039(8) 0.052(8) 0.008(6) 0.005(6) -0.006(5) C299 0.032(6) 0.036(7) 0.047(7) -0.011(6) -0.007(5) -0.004(5) _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 Re11 C102 1.924(10) . ? Re11 C103 1.928(13) . ? Re11 C101 1.963(12) . ? Re11 P13 2.429(3) . ? Re11 S11 2.495(3) . ? Re11 Au12 2.8981(7) . ? Re11 Au11 2.9426(6) . ? Re11 Re12 3.2681(6) . ? Re12 C104 1.895(13) . ? Re12 C105 1.953(14) . ? Re12 C106 1.980(13) . ? Re12 C107 2.007(14) . ? Re12 P13 2.465(3) . ? Re12 Au12 2.9157(7) . ? Re12 Au11 3.0161(7) . ? Au11 P11 2.298(3) . ? Au11 Au12 2.7144(7) . ? Au11 S11 2.723(3) . ? Au12 P12 2.283(3) . ? S11 C190 1.758(10) . ? P11 C131 1.801(13) . ? P11 C121 1.817(12) . ? P11 C111 1.839(11) . ? P12 C141 1.817(11) . ? P12 C161 1.828(14) . ? P12 C151 1.830(13) . ? P13 C171 1.851(11) . ? P13 C181 1.867(11) . ? O101 C101 1.155(14) . ? O102 C102 1.128(13) . ? O103 C103 1.138(15) . ? O104 C104 1.151(15) . ? O105 C105 1.140(16) . ? O106 C106 1.183(15) . ? O107 C107 1.112(15) . ? C111 C116 1.359(14) . ? C111 C112 1.365(13) . ? C112 C113 1.384(15) . ? C113 C114 1.402(16) . ? C114 C115 1.394(16) . ? C115 C116 1.397(15) . ? C121 C126 1.350(14) . ? C121 C122 1.359(14) . ? C122 C123 1.384(15) . ? C123 C124 1.333(16) . ? C124 C125 1.339(15) . ? C125 C126 1.392(14) . ? C131 C132 1.394(14) . ? C131 C136 1.401(13) . ? C132 C133 1.370(15) . ? C133 C134 1.375(15) . ? C134 C135 1.390(15) . ? C135 C136 1.378(16) . ? C141 C142 1.363(13) . ? C141 C146 1.367(13) . ? C142 C143 1.374(14) . ? C143 C144 1.384(14) . ? C144 C145 1.394(15) . ? C145 C146 1.367(15) . ? C151 C152 1.332(16) . ? C151 C156 1.339(16) . ? C152 C153 1.374(17) . ? C153 C154 1.338(19) . ? C154 C155 1.353(19) . ? C155 C156 1.354(18) . ? C161 C162 1.350(19) . ? C161 C166 1.389(19) . ? C162 C163 1.39(2) . ? C163 C164 1.29(2) . ? C164 C165 1.31(2) . ? C165 C166 1.38(2) . ? C171 C176 1.520(11) . ? C171 C172 1.525(12) . ? C172 C173 1.518(12) . ? C173 C174 1.519(12) . ? C174 C175 1.528(12) . ? C175 C176 1.525(12) . ? C181 C182 1.510(11) . ? C181 C186 1.519(11) . ? C182 C183 1.535(12) . ? C183 C184 1.520(12) . ? C184 C185 1.517(12) . ? C185 C186 1.527(11) . ? O190 C190 1.168(12) . ? C190 C191 1.518(14) . ? O191 C192 1.363(15) . ? O191 C191 1.473(12) . ? C191 C195 1.535(16) . ? C191 C197 1.550(13) . ? O192 C192 1.196(15) . ? C192 C193 1.510(17) . ? C193 C196 1.489(17) . ? C193 C197 1.550(16) . ? C193 C194 1.559(16) . ? C194 C195 1.535(15) . ? C197 C198 1.509(14) . ? C197 C199 1.530(16) . ? Re21 C203 1.885(11) . ? Re21 C201 1.903(13) . ? Re21 C202 1.959(12) . ? Re21 P23 2.434(3) . ? Re21 S21 2.504(3) . ? Re21 Au21 2.8952(6) . ? Re21 Au22 2.9220(6) . ? Re21 Re22 3.2393(6) . ? Re22 C205 1.889(13) . ? Re22 C204 1.913(13) . ? Re22 C207 1.973(12) . ? Re22 C206 2.025(15) . ? Re22 P23 2.466(3) . ? Re22 Au21 2.9014(6) . ? Re22 Au22 3.0201(6) . ? Au21 P21 2.291(3) . ? Au21 Au22 2.7092(6) . ? Au22 P22 2.296(3) . ? Au22 S21 2.733(3) . ? S21 C290 1.743(11) . ? P21 C221 1.795(11) . ? P21 C231 1.820(12) . ? P21 C211 1.825(13) . ? P22 C261 1.799(12) . ? P22 C241 1.807(11) . ? P22 C251 1.830(11) . ? P23 C281 1.841(11) . ? P23 C271 1.862(10) . ? O201 C201 1.167(14) . ? O202 C202 1.135(14) . ? O203 C203 1.165(13) . ? O204 C204 1.189(15) . ? O205 C205 1.183(15) . ? O206 C206 1.080(16) . ? O207 C207 1.144(14) . ? C211 C212 1.371(13) . ? C211 C216 1.372(13) . ? C212 C213 1.359(14) . ? C213 C214 1.344(15) . ? C214 C215 1.356(15) . ? C215 C216 1.381(15) . ? C221 C226 1.391(13) . ? C221 C222 1.392(13) . ? C222 C223 1.404(13) . ? C223 C224 1.361(13) . ? C224 C225 1.367(13) . ? C225 C226 1.415(13) . ? C231 C236 1.401(13) . ? C231 C232 1.405(12) . ? C232 C233 1.378(15) . ? C233 C234 1.360(15) . ? C234 C235 1.358(14) . ? C235 C236 1.391(15) . ? C241 C246 1.380(13) . ? C241 C242 1.390(12) . ? C242 C243 1.375(14) . ? C243 C244 1.349(14) . ? C244 C245 1.351(14) . ? C245 C246 1.398(15) . ? C251 C252 1.370(13) . ? C251 C256 1.385(13) . ? C252 C253 1.368(15) . ? C253 C254 1.402(15) . ? C254 C255 1.390(14) . ? C255 C256 1.372(14) . ? C261 C266 1.362(15) . ? C261 C262 1.366(15) . ? C262 C263 1.369(16) . ? C263 C264 1.43(2) . ? C264 C265 1.43(2) . ? C265 C266 1.362(17) . ? C271 C272 1.532(11) . ? C271 C276 1.547(11) . ? C272 C273 1.544(12) . ? C273 C274 1.536(13) . ? C274 C275 1.525(13) . ? C275 C276 1.530(12) . ? C281 C286 1.454(12) . ? C281 C282 1.488(11) . ? C282 C283 1.471(12) . ? C283 C284 1.455(13) . ? C284 C285 1.504(13) . ? C285 C286 1.500(12) . ? O290 C290 1.219(14) . ? C290 C291 1.514(15) . ? O291 C292 1.369(15) . ? O291 C291 1.438(13) . ? C291 C295 1.527(16) . ? C291 C297 1.545(16) . ? O292 C292 1.206(16) . ? C292 C293 1.505(17) . ? C293 C296 1.498(17) . ? C293 C297 1.561(15) . ? C293 C294 1.570(17) . ? C294 C295 1.521(16) . ? C297 C299 1.515(16) . ? C297 C298 1.525(17) . ? 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 C102 Re11 C103 86.3(5) . . ? C102 Re11 C101 89.9(5) . . ? C103 Re11 C101 89.7(5) . . ? C102 Re11 P13 94.6(3) . . ? C103 Re11 P13 89.9(4) . . ? C101 Re11 P13 175.4(3) . . ? C102 Re11 S11 87.0(3) . . ? C103 Re11 S11 171.8(4) . . ? C101 Re11 S11 95.2(4) . . ? P13 Re11 S11 85.80(10) . . ? C102 Re11 Au12 154.0(3) . . ? C103 Re11 Au12 72.9(4) . . ? C101 Re11 Au12 74.9(3) . . ? P13 Re11 Au12 100.66(7) . . ? S11 Re11 Au12 114.78(6) . . ? C102 Re11 Au11 143.0(4) . . ? C103 Re11 Au11 128.3(4) . . ? C101 Re11 Au11 79.2(3) . . ? P13 Re11 Au11 97.53(8) . . ? S11 Re11 Au11 59.42(6) . . ? Au12 Re11 Au11 55.380(17) . . ? C102 Re11 Re12 143.2(3) . . ? C103 Re11 Re12 93.7(3) . . ? C101 Re11 Re12 126.9(3) . . ? P13 Re11 Re12 48.57(7) . . ? S11 Re11 Re12 88.69(6) . . ? Au12 Re11 Re12 56.053(16) . . ? Au11 Re11 Re12 57.824(15) . . ? C104 Re12 C105 91.8(5) . . ? C104 Re12 C106 86.1(6) . . ? C105 Re12 C106 92.9(5) . . ? C104 Re12 C107 89.4(5) . . ? C105 Re12 C107 89.0(5) . . ? C106 Re12 C107 175.1(5) . . ? C104 Re12 P13 95.2(4) . . ? C105 Re12 P13 172.9(4) . . ? C106 Re12 P13 88.3(4) . . ? C107 Re12 P13 90.3(3) . . ? C104 Re12 Au12 151.0(4) . . ? C105 Re12 Au12 74.0(4) . . ? C106 Re12 Au12 119.1(4) . . ? C107 Re12 Au12 65.7(3) . . ? P13 Re12 Au12 99.32(7) . . ? C104 Re12 Au11 148.9(4) . . ? C105 Re12 Au11 79.4(4) . . ? C106 Re12 Au11 64.8(4) . . ? C107 Re12 Au11 119.9(3) . . ? P13 Re12 Au11 94.87(8) . . ? Au12 Re12 Au11 54.432(16) . . ? C104 Re12 Re11 142.8(3) . . ? C105 Re12 Re11 125.3(4) . . ? C106 Re12 Re11 94.0(3) . . ? C107 Re12 Re11 88.4(3) . . ? P13 Re12 Re11 47.64(7) . . ? Au12 Re12 Re11 55.542(15) . . ? Au11 Re12 Re11 55.667(13) . . ? P11 Au11 Au12 127.84(8) . . ? P11 Au11 S11 112.54(10) . . ? Au12 Au11 S11 113.54(6) . . ? P11 Au11 Re11 152.42(7) . . ? Au12 Au11 Re11 61.479(17) . . ? S11 Au11 Re11 52.08(6) . . ? P11 Au11 Re12 140.83(7) . . ? Au12 Au11 Re12 60.899(17) . . ? S11 Au11 Re12 90.08(6) . . ? Re11 Au11 Re12 66.509(16) . . ? P12 Au12 Au11 131.18(9) . . ? P12 Au12 Re11 140.23(8) . . ? Au11 Au12 Re11 63.141(17) . . ? P12 Au12 Re12 149.13(8) . . ? Au11 Au12 Re12 64.669(19) . . ? Re11 Au12 Re12 68.405(17) . . ? C190 S11 Re11 107.7(4) . . ? C190 S11 Au11 108.4(3) . . ? Re11 S11 Au11 68.50(7) . . ? C131 P11 C121 103.0(5) . . ? C131 P11 C111 104.1(5) . . ? C121 P11 C111 107.0(5) . . ? C131 P11 Au11 115.5(4) . . ? C121 P11 Au11 115.3(4) . . ? C111 P11 Au11 110.9(3) . . ? C141 P12 C161 102.2(6) . . ? C141 P12 C151 103.7(5) . . ? C161 P12 C151 105.4(5) . . ? C141 P12 Au12 117.8(3) . . ? C161 P12 Au12 117.5(4) . . ? C151 P12 Au12 108.7(4) . . ? C171 P13 C181 110.0(6) . . ? C171 P13 Re11 117.5(4) . . ? C181 P13 Re11 113.9(4) . . ? C171 P13 Re12 114.6(4) . . ? C181 P13 Re12 115.0(3) . . ? Re11 P13 Re12 83.79(10) . . ? O101 C101 Re11 173.4(11) . . ? O102 C102 Re11 177.6(10) . . ? O103 C103 Re11 174.7(11) . . ? O104 C104 Re12 177.2(12) . . ? O105 C105 Re12 173.4(12) . . ? O106 C106 Re12 171.9(11) . . ? O107 C107 Re12 174.2(11) . . ? C116 C111 C112 119.9(12) . . ? C116 C111 P11 118.5(9) . . ? C112 C111 P11 121.5(8) . . ? C111 C112 C113 122.2(12) . . ? C112 C113 C114 117.8(13) . . ? C115 C114 C113 120.3(13) . . ? C114 C115 C116 119.0(12) . . ? C111 C116 C115 120.7(12) . . ? C126 C121 C122 117.1(12) . . ? C126 C121 P11 125.7(9) . . ? C122 C121 P11 117.1(9) . . ? C121 C122 C123 122.3(13) . . ? C124 C123 C122 118.3(14) . . ? C123 C124 C125 122.0(14) . . ? C124 C125 C126 118.6(12) . . ? C121 C126 C125 121.6(12) . . ? C132 C131 C136 117.5(12) . . ? C132 C131 P11 120.1(8) . . ? C136 C131 P11 122.2(9) . . ? C133 C132 C131 122.9(11) . . ? C132 C133 C134 118.9(12) . . ? C133 C134 C135 119.8(14) . . ? C136 C135 C134 121.2(13) . . ? C135 C136 C131 119.7(12) . . ? C142 C141 C146 117.9(10) . . ? C142 C141 P12 122.0(8) . . ? C146 C141 P12 120.1(8) . . ? C141 C142 C143 122.9(11) . . ? C142 C143 C144 118.1(12) . . ? C143 C144 C145 120.2(12) . . ? C146 C145 C144 118.8(12) . . ? C145 C146 C141 122.1(11) . . ? C152 C151 C156 115.7(14) . . ? C152 C151 P12 119.9(9) . . ? C156 C151 P12 124.3(10) . . ? C151 C152 C153 122.4(15) . . ? C154 C153 C152 120.0(16) . . ? C153 C154 C155 118.8(17) . . ? C154 C155 C156 118.8(17) . . ? C151 C156 C155 124.1(16) . . ? C162 C161 C166 114.5(18) . . ? C162 C161 P12 120.3(12) . . ? C166 C161 P12 125.0(11) . . ? C161 C162 C163 121.8(19) . . ? C164 C163 C162 123(2) . . ? C163 C164 C165 115(2) . . ? C164 C165 C166 125(2) . . ? C165 C166 C161 118.9(18) . . ? C176 C171 C172 110.8(9) . . ? C176 C171 P13 115.2(8) . . ? C172 C171 P13 115.1(8) . . ? C173 C172 C171 110.3(9) . . ? C172 C173 C174 111.1(10) . . ? C173 C174 C175 110.0(9) . . ? C176 C175 C174 111.9(11) . . ? C171 C176 C175 110.1(9) . . ? C182 C181 C186 113.4(9) . . ? C182 C181 P13 114.7(7) . . ? C186 C181 P13 116.9(7) . . ? C181 C182 C183 110.1(9) . . ? C184 C183 C182 112.4(9) . . ? C185 C184 C183 110.6(9) . . ? C184 C185 C186 112.1(9) . . ? C181 C186 C185 110.7(9) . . ? O190 C190 C191 119.1(9) . . ? O190 C190 S11 126.8(9) . . ? C191 C190 S11 114.0(7) . . ? C192 O191 C191 106.7(8) . . ? O191 C191 C190 112.6(8) . . ? O191 C191 C195 104.9(9) . . ? C190 C191 C195 116.7(9) . . ? O191 C191 C197 100.5(8) . . ? C190 C191 C197 116.0(8) . . ? C195 C191 C197 104.4(8) . . ? O192 C192 O191 121.6(11) . . ? O192 C192 C193 131.2(13) . . ? O191 C192 C193 107.3(10) . . ? C196 C193 C192 113.8(11) . . ? C196 C193 C197 122.0(10) . . ? C192 C193 C197 99.0(10) . . ? C196 C193 C194 114.0(11) . . ? C192 C193 C194 103.4(10) . . ? C197 C193 C194 102.1(9) . . ? C195 C194 C193 103.9(9) . . ? C194 C195 C191 102.2(9) . . ? C198 C197 C199 110.0(9) . . ? C198 C197 C193 114.1(9) . . ? C199 C197 C193 110.8(9) . . ? C198 C197 C191 114.3(8) . . ? C199 C197 C191 114.3(9) . . ? C193 C197 C191 92.3(8) . . ? C203 Re21 C201 86.6(5) . . ? C203 Re21 C202 89.6(5) . . ? C201 Re21 C202 89.6(5) . . ? C203 Re21 P23 94.5(4) . . ? C201 Re21 P23 90.7(4) . . ? C202 Re21 P23 175.9(3) . . ? C203 Re21 S21 85.7(4) . . ? C201 Re21 S21 171.0(3) . . ? C202 Re21 S21 95.1(3) . . ? P23 Re21 S21 85.18(10) . . ? C203 Re21 Au21 154.2(4) . . ? C201 Re21 Au21 73.2(3) . . ? C202 Re21 Au21 74.6(3) . . ? P23 Re21 Au21 101.54(7) . . ? S21 Re21 Au21 115.40(6) . . ? C203 Re21 Au22 142.0(4) . . ? C201 Re21 Au22 128.7(3) . . ? C202 Re21 Au22 78.7(3) . . ? P23 Re21 Au22 97.96(7) . . ? S21 Re21 Au22 59.91(6) . . ? Au21 Re21 Au22 55.512(15) . . ? C203 Re21 Re22 143.5(4) . . ? C201 Re21 Re22 93.9(4) . . ? C202 Re21 Re22 126.8(3) . . ? P23 Re21 Re22 49.06(7) . . ? S21 Re21 Re22 89.46(6) . . ? Au21 Re21 Re22 56.116(15) . . ? Au22 Re21 Re22 58.433(14) . . ? C205 Re22 C204 94.0(5) . . ? C205 Re22 C207 88.3(5) . . ? C204 Re22 C207 89.2(5) . . ? C205 Re22 C206 87.5(5) . . ? C204 Re22 C206 89.4(5) . . ? C207 Re22 C206 175.5(5) . . ? C205 Re22 P23 92.2(4) . . ? C204 Re22 P23 173.5(4) . . ? C207 Re22 P23 92.7(3) . . ? C206 Re22 P23 89.1(3) . . ? C205 Re22 Au21 151.7(4) . . ? C204 Re22 Au21 74.6(3) . . ? C207 Re22 Au21 66.1(3) . . ? C206 Re22 Au21 117.6(4) . . ? P23 Re22 Au21 100.56(7) . . ? C205 Re22 Au22 150.0(4) . . ? C204 Re22 Au22 79.0(4) . . ? C207 Re22 Au22 120.4(3) . . ? C206 Re22 Au22 63.5(4) . . ? P23 Re22 Au22 94.72(7) . . ? Au21 Re22 Au22 54.409(14) . . ? C205 Re22 Re21 140.2(4) . . ? C204 Re22 Re21 125.7(4) . . ? C207 Re22 Re21 90.0(3) . . ? C206 Re22 Re21 94.3(3) . . ? P23 Re22 Re21 48.18(7) . . ? Au21 Re22 Re21 55.934(14) . . ? Au22 Re22 Re21 55.522(13) . . ? P21 Au21 Au22 133.38(8) . . ? P21 Au21 Re21 141.13(7) . . ? Au22 Au21 Re21 62.746(16) . . ? P21 Au21 Re22 147.52(7) . . ? Au22 Au21 Re22 65.029(17) . . ? Re21 Au21 Re22 67.949(16) . . ? P22 Au22 Au21 127.85(8) . . ? P22 Au22 S21 111.32(10) . . ? Au21 Au22 S21 114.15(6) . . ? P22 Au22 Re21 150.93(7) . . ? Au21 Au22 Re21 61.743(16) . . ? S21 Au22 Re21 52.43(6) . . ? P22 Au22 Re22 142.79(7) . . ? Au21 Au22 Re22 60.562(15) . . ? S21 Au22 Re22 90.07(7) . . ? Re21 Au22 Re22 66.045(15) . . ? C290 S21 Re21 108.0(4) . . ? C290 S21 Au22 117.1(4) . . ? Re21 S21 Au22 67.66(6) . . ? C221 P21 C231 104.5(5) . . ? C221 P21 C211 105.9(5) . . ? C231 P21 C211 104.9(5) . . ? C221 P21 Au21 118.2(3) . . ? C231 P21 Au21 109.3(3) . . ? C211 P21 Au21 113.1(4) . . ? C261 P22 C241 105.7(5) . . ? C261 P22 C251 101.8(5) . . ? C241 P22 C251 104.2(5) . . ? C261 P22 Au22 115.6(4) . . ? C241 P22 Au22 111.8(3) . . ? C251 P22 Au22 116.5(3) . . ? C281 P23 C271 104.9(6) . . ? C281 P23 Re21 118.7(5) . . ? C271 P23 Re21 117.2(4) . . ? C281 P23 Re22 120.4(4) . . ? C271 P23 Re22 112.5(4) . . ? Re21 P23 Re22 82.76(9) . . ? O201 C201 Re21 174.2(10) . . ? O202 C202 Re21 172.7(9) . . ? O203 C203 Re21 179.4(12) . . ? O204 C204 Re22 176.4(12) . . ? O205 C205 Re22 179.5(11) . . ? O206 C206 Re22 171.5(13) . . ? O207 C207 Re22 171.1(10) . . ? C212 C211 C216 120.1(12) . . ? C212 C211 P21 117.9(8) . . ? C216 C211 P21 122.0(8) . . ? C213 C212 C211 121.3(12) . . ? C214 C213 C212 117.8(12) . . ? C213 C214 C215 122.8(14) . . ? C214 C215 C216 119.6(13) . . ? C211 C216 C215 118.2(12) . . ? C226 C221 C222 119.0(10) . . ? C226 C221 P21 120.0(8) . . ? C222 C221 P21 120.9(8) . . ? C221 C222 C223 119.6(11) . . ? C224 C223 C222 120.0(11) . . ? C223 C224 C225 122.3(11) . . ? C224 C225 C226 118.0(10) . . ? C221 C226 C225 121.0(10) . . ? C236 C231 C232 119.6(12) . . ? C236 C231 P21 117.4(8) . . ? C232 C231 P21 123.0(8) . . ? C233 C232 C231 119.2(11) . . ? C234 C233 C232 120.9(11) . . ? C235 C234 C233 120.7(12) . . ? C234 C235 C236 120.9(11) . . ? C235 C236 C231 118.6(11) . . ? C246 C241 C242 118.1(11) . . ? C246 C241 P22 123.3(8) . . ? C242 C241 P22 118.6(8) . . ? C243 C242 C241 120.1(11) . . ? C244 C243 C242 121.6(12) . . ? C243 C244 C245 119.1(12) . . ? C244 C245 C246 120.9(12) . . ? C241 C246 C245 119.9(12) . . ? C252 C251 C256 120.5(11) . . ? C252 C251 P22 117.1(8) . . ? C256 C251 P22 122.3(8) . . ? C253 C252 C251 119.9(12) . . ? C252 C253 C254 121.0(12) . . ? C255 C254 C253 117.8(11) . . ? C256 C255 C254 121.2(11) . . ? C255 C256 C251 119.4(11) . . ? C266 C261 C262 119.8(14) . . ? C266 C261 P22 122.5(10) . . ? C262 C261 P22 117.4(9) . . ? C261 C262 C263 121.1(16) . . ? C262 C263 C264 118.9(17) . . ? C263 C264 C265 119.3(16) . . ? C266 C265 C264 116.4(18) . . ? C261 C266 C265 123.7(17) . . ? C272 C271 C276 111.0(9) . . ? C272 C271 P23 116.3(7) . . ? C276 C271 P23 114.1(7) . . ? C271 C272 C273 110.7(9) . . ? C274 C273 C272 111.8(11) . . ? C275 C274 C273 112.0(10) . . ? C274 C275 C276 110.9(10) . . ? C275 C276 C271 109.7(9) . . ? C286 C281 C282 114.0(9) . . ? C286 C281 P23 119.2(8) . . ? C282 C281 P23 115.1(8) . . ? C283 C282 C281 115.1(9) . . ? C284 C283 C282 115.4(11) . . ? C283 C284 C285 114.7(11) . . ? C286 C285 C284 113.3(10) . . ? C281 C286 C285 115.3(10) . . ? O290 C290 C291 120.3(10) . . ? O290 C290 S21 125.6(9) . . ? C291 C290 S21 113.5(8) . . ? C292 O291 C291 105.0(9) . . ? O291 C291 C290 110.8(9) . . ? O291 C291 C295 105.4(9) . . ? C290 C291 C295 115.3(10) . . ? O291 C291 C297 104.3(9) . . ? C290 C291 C297 117.0(9) . . ? C295 C291 C297 102.9(9) . . ? O292 C292 O291 121.5(12) . . ? O292 C292 C293 129.7(12) . . ? O291 C292 C293 108.8(11) . . ? C296 C293 C292 114.7(11) . . ? C296 C293 C297 119.9(11) . . ? C292 C293 C297 99.0(9) . . ? C296 C293 C294 117.5(10) . . ? C292 C293 C294 101.0(10) . . ? C297 C293 C294 101.6(9) . . ? C295 C294 C293 103.6(9) . . ? C294 C295 C291 102.6(10) . . ? C299 C297 C298 110.1(10) . . ? C299 C297 C291 115.4(10) . . ? C298 C297 C291 112.1(9) . . ? C299 C297 C293 115.1(9) . . ? C298 C297 C293 111.5(10) . . ? C291 C297 C293 91.6(8) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 33.20 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.217 _refine_diff_density_min -1.148 _refine_diff_density_rms 0.251 #==END data_6a _database_code_CSD 165358 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C65 H65 Ag2 O10 P3 Re2 S, Solv.' _chemical_formula_sum 'C65 H65 Ag2 O10 P3 Re2 S' _chemical_formula_weight 1719.28 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Re' 'Re' -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 13.288(1) _cell_length_b 18.737(3) _cell_length_c 30.220(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7524(2) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 30 _cell_measurement_theta_min 7.431 _cell_measurement_theta_max 15.034 _exptl_crystal_description 'prism' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.518 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3360 _exptl_absorpt_coefficient_mu 3.859 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.494 _exptl_absorpt_correction_T_max 0.872 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_standards_interval_count 397 _diffrn_standards_decay_% 10 _diffrn_reflns_number 18811 _diffrn_reflns_av_R_equivalents 0.0527 _diffrn_reflns_av_sigmaI/netI 0.1784 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 2.28 _diffrn_reflns_theta_max 27.49 _reflns_number_total 16896 _reflns_number_gt 8142 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w==1/[\s^2^(Fo^2^)+(0.0560P)^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 SHELXL _refine_ls_extinction_coef 0.00057(5) _refine_ls_extinction_expression 'Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.024(9) _refine_ls_number_reflns 16896 _refine_ls_number_parameters 749 _refine_ls_number_restraints 1293 _refine_ls_R_factor_all 0.1547 _refine_ls_R_factor_gt 0.0680 _refine_ls_wR_factor_ref 0.1508 _refine_ls_wR_factor_gt 0.1261 _refine_ls_goodness_of_fit_ref 0.881 _refine_ls_restrained_S_all 0.856 _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 Re1 Re -1.14047(4) 0.51647(3) -0.08610(2) 0.03887(15) Uani 1 1 d U . . Re2 Re -0.99522(5) 0.37570(3) -0.09011(2) 0.04766(18) Uani 1 1 d U . . Ag2 Ag -1.10306(9) 0.42388(6) -0.01070(4) 0.0479(3) Uani 1 1 d U . . Ag1 Ag -0.94869(8) 0.50877(6) -0.03853(4) 0.0452(3) Uani 1 1 d U . . S1 S -0.9893(3) 0.59352(18) -0.10644(12) 0.0447(9) Uani 1 1 d U . . P1 P -1.1630(3) 0.3902(2) 0.06231(15) 0.0548(11) Uani 1 1 d U . . P2 P -0.8274(3) 0.55080(19) 0.01449(15) 0.0444(10) Uani 1 1 d U . . P3 P -1.0941(3) 0.4391(2) -0.14743(14) 0.0465(10) Uani 1 1 d U . . O1 O -1.1978(7) 0.5998(5) -0.0014(3) 0.054(3) Uani 1 1 d U . . C1 C -1.1696(10) 0.5710(8) -0.0324(5) 0.046(3) Uani 1 1 d U . . O2 O -1.3306(7) 0.4280(6) -0.0707(4) 0.070(3) Uani 1 1 d U . . C2 C -1.2543(11) 0.4600(7) -0.0745(5) 0.048(3) Uani 1 1 d U . . O3 O -1.2747(8) 0.6171(6) -0.1412(4) 0.074(4) Uani 1 1 d U . . C3 C -1.2257(11) 0.5813(8) -0.1201(5) 0.048(3) Uani 1 1 d U . . C5 C -1.1188(13) 0.3134(8) -0.0742(5) 0.058(4) Uani 1 1 d U . . O5 O -1.1833(10) 0.2773(6) -0.0663(5) 0.091(4) Uani 1 1 d U . . O6 O -0.8735(10) 0.3118(5) -0.0126(4) 0.082(4) Uani 1 1 d U . . C6 C -0.9185(13) 0.3382(8) -0.0396(6) 0.061(4) Uani 1 1 d U . . C7 C -0.9492(12) 0.3021(9) -0.1297(6) 0.062(4) Uani 1 1 d U . . O7 O -0.9233(10) 0.2567(7) -0.1504(5) 0.102(5) Uani 1 1 d U . . O8 O -0.8045(8) 0.4579(6) -0.1212(4) 0.075(4) Uani 1 1 d U . . C8 C -0.8762(12) 0.4331(8) -0.1088(6) 0.058(3) Uani 1 1 d U . . C11 C -1.1190(12) 0.4436(9) 0.1081(5) 0.070(4) Uani 1 1 d DU . . C12 C -1.1006(10) 0.5150(10) 0.0998(6) 0.085(5) Uani 1 1 d DU . . H12 H -1.1088 0.5328 0.0709 0.102 Uiso 1 1 calc R . . C13 C -1.0710(12) 0.5601(10) 0.1327(6) 0.092(6) Uani 1 1 d DU . . H13 H -1.0567 0.6080 0.1261 0.110 Uiso 1 1 calc R . . C14 C -1.0621(17) 0.5366(11) 0.1738(7) 0.118(7) Uani 1 1 d DU . . H14 H -1.0453 0.5685 0.1967 0.141 Uiso 1 1 calc R . . C15 C -1.0767(19) 0.4691(12) 0.1828(6) 0.122(7) Uani 1 1 d DU . . H15 H -1.0679 0.4527 0.2119 0.146 Uiso 1 1 calc R . . C16 C -1.1044(17) 0.4221(11) 0.1507(6) 0.116(7) Uani 1 1 d DU . . H16 H -1.1136 0.3738 0.1581 0.139 Uiso 1 1 calc R . . C21 C -1.1211(9) 0.3021(8) 0.0771(5) 0.068(4) Uani 1 1 d DU . . C22 C -1.0245(11) 0.2859(8) 0.0756(6) 0.097(6) Uani 1 1 d DU . . H22 H -0.9788 0.3221 0.0679 0.116 Uiso 1 1 calc R . . C23 C -0.9858(13) 0.2168(9) 0.0850(7) 0.106(6) Uani 1 1 d DU . . H23 H -0.9160 0.2087 0.0851 0.127 Uiso 1 1 calc R . . C24 C -1.0476(13) 0.1652(10) 0.0934(9) 0.133(8) Uani 1 1 d DU . . H24 H -1.0250 0.1178 0.0958 0.160 Uiso 1 1 calc R . . C25 C -1.1424(15) 0.1813(10) 0.0985(11) 0.186(9) Uani 1 1 d DU . . H25 H -1.1866 0.1456 0.1087 0.223 Uiso 1 1 calc R . . C26 C -1.1825(13) 0.2510(9) 0.0894(10) 0.156(8) Uani 1 1 d DU . . H26 H -1.2518 0.2598 0.0922 0.187 Uiso 1 1 calc R . . C31 C -1.3006(11) 0.3905(7) 0.0669(5) 0.057(4) Uani 1 1 d DU . . C32 C -1.3542(11) 0.3592(6) 0.0332(5) 0.060(4) Uani 1 1 d DU . . H32 H -1.3206 0.3415 0.0081 0.073 Uiso 1 1 calc R . . C33 C -1.4619(11) 0.3537(8) 0.0366(6) 0.075(5) Uani 1 1 d DU . . H33 H -1.4996 0.3311 0.0143 0.090 Uiso 1 1 calc R . . C34 C -1.5086(14) 0.3822(9) 0.0732(5) 0.087(5) Uani 1 1 d DU . . H34 H -1.5791 0.3805 0.0753 0.104 Uiso 1 1 calc R . . C35 C -1.4544(13) 0.4132(11) 0.1071(7) 0.102(6) Uani 1 1 d DU . . H35 H -1.4878 0.4325 0.1317 0.123 Uiso 1 1 calc R . . C36 C -1.3469(12) 0.4160(9) 0.1044(6) 0.082(5) Uani 1 1 d DU . . H36 H -1.3087 0.4348 0.1278 0.098 Uiso 1 1 calc R . . C41 C -0.8131(9) 0.5006(6) 0.0648(5) 0.048(3) Uani 1 1 d DU . . C42 C -0.8082(9) 0.4279(7) 0.0638(5) 0.065(4) Uani 1 1 d DU . . H42 H -0.8142 0.4047 0.0363 0.079 Uiso 1 1 calc R . . C43 C -0.7946(11) 0.3867(8) 0.1013(5) 0.068(5) Uani 1 1 d DU . . H43 H -0.7924 0.3367 0.0992 0.081 Uiso 1 1 calc R . . C44 C -0.7846(15) 0.4188(8) 0.1411(6) 0.086(5) Uani 1 1 d DU . . H44 H -0.7726 0.3915 0.1666 0.103 Uiso 1 1 calc R . . C45 C -0.7922(16) 0.4903(9) 0.1437(6) 0.105(6) Uani 1 1 d DU . . H45 H -0.7870 0.5127 0.1714 0.126 Uiso 1 1 calc R . . C46 C -0.8076(15) 0.5316(8) 0.1058(5) 0.088(6) Uani 1 1 d DU . . H46 H -0.8144 0.5814 0.1085 0.106 Uiso 1 1 calc R . . C51 C -0.6976(10) 0.5552(7) -0.0094(5) 0.059(4) Uani 1 1 d DU . . C52 C -0.6151(10) 0.5287(7) 0.0135(6) 0.078(5) Uani 1 1 d DU . . H52 H -0.6194 0.5095 0.0422 0.094 Uiso 1 1 calc R . . C53 C -0.5260(11) 0.5331(8) -0.0099(7) 0.096(6) Uani 1 1 d DU . . H53 H -0.4677 0.5164 0.0044 0.115 Uiso 1 1 calc R . . C54 C -0.5147(14) 0.5586(9) -0.0504(6) 0.107(7) Uani 1 1 d DU . . H54 H -0.4526 0.5576 -0.0652 0.129 Uiso 1 1 calc R . . C55 C -0.5968(13) 0.5856(11) -0.0685(6) 0.102(6) Uani 1 1 d DU . . H55 H -0.5891 0.6091 -0.0957 0.123 Uiso 1 1 calc R . . C56 C -0.6921(11) 0.5825(9) -0.0512(6) 0.072(5) Uani 1 1 d DU . . H56 H -0.7491 0.5979 -0.0669 0.087 Uiso 1 1 calc R . . C61 C -0.8547(9) 0.6427(7) 0.0330(5) 0.055(4) Uani 1 1 d DU . . C62 C -0.9550(10) 0.6594(7) 0.0374(4) 0.054(4) Uani 1 1 d DU . . H62 H -1.0047 0.6268 0.0283 0.064 Uiso 1 1 calc R . . C63 C -0.9815(12) 0.7235(7) 0.0550(5) 0.069(5) Uani 1 1 d DU . . H63 H -1.0497 0.7365 0.0572 0.083 Uiso 1 1 calc R . . C64 C -0.9064(10) 0.7697(9) 0.0698(6) 0.079(5) Uani 1 1 d DU . . H64 H -0.9243 0.8118 0.0847 0.095 Uiso 1 1 calc R . . C65 C -0.8047(13) 0.7540(7) 0.0627(6) 0.074(5) Uani 1 1 d DU . . H65 H -0.7544 0.7866 0.0710 0.089 Uiso 1 1 calc R . . C66 C -0.7798(11) 0.6901(7) 0.0434(6) 0.067(5) Uani 1 1 d DU . . H66 H -0.7122 0.6791 0.0373 0.080 Uiso 1 1 calc R . . C71 C -1.0183(12) 0.4781(7) -0.1916(4) 0.067(4) Uani 1 1 d DU . . H71 H -0.9605 0.5003 -0.1762 0.080 Uiso 1 1 calc R . . C72 C -0.9708(13) 0.4263(8) -0.2238(5) 0.089(6) Uani 1 1 d DU . . H72A H -0.9345 0.3896 -0.2071 0.107 Uiso 1 1 calc R . . H72B H -1.0242 0.4025 -0.2406 0.107 Uiso 1 1 calc R . . C73 C -0.8994(14) 0.4612(9) -0.2557(6) 0.105(6) Uani 1 1 d DU . . H73A H -0.8766 0.4258 -0.2773 0.126 Uiso 1 1 calc R . . H73B H -0.8401 0.4781 -0.2394 0.126 Uiso 1 1 calc R . . C74 C -0.9463(14) 0.5232(10) -0.2799(6) 0.111(6) Uani 1 1 d DU . . H74A H -0.9956 0.5051 -0.3012 0.133 Uiso 1 1 calc R . . H74B H -0.8940 0.5486 -0.2964 0.133 Uiso 1 1 calc R . . C75 C -0.9983(17) 0.5753(9) -0.2486(6) 0.117(7) Uani 1 1 d DU . . H75A H -1.0376 0.6094 -0.2660 0.140 Uiso 1 1 calc R . . H75B H -0.9470 0.6022 -0.2324 0.140 Uiso 1 1 calc R . . C76 C -1.0682(12) 0.5387(8) -0.2152(5) 0.084(5) Uani 1 1 d DU . . H76A H -1.0909 0.5739 -0.1934 0.101 Uiso 1 1 calc R . . H76B H -1.1278 0.5207 -0.2308 0.101 Uiso 1 1 calc R . . C81 C -1.2008(12) 0.3856(7) -0.1704(6) 0.073(5) Uani 1 1 d DU . . H81 H -1.2368 0.3699 -0.1434 0.088 Uiso 1 1 calc R . . C82 C -1.2817(11) 0.4272(8) -0.1953(7) 0.090(6) Uani 1 1 d DU . . H82A H -1.3032 0.4679 -0.1773 0.108 Uiso 1 1 calc R . . H82B H -1.2530 0.4459 -0.2229 0.108 Uiso 1 1 calc R . . C83 C -1.3727(12) 0.3814(9) -0.2062(7) 0.109(6) Uani 1 1 d DU . . H83A H -1.4113 0.3737 -0.1790 0.130 Uiso 1 1 calc R . . H83B H -1.4159 0.4077 -0.2268 0.130 Uiso 1 1 calc R . . C84 C -1.3492(13) 0.3110(9) -0.2258(7) 0.111(7) Uani 1 1 d DU . . H84A H -1.3312 0.3180 -0.2570 0.133 Uiso 1 1 calc R . . H84B H -1.4100 0.2815 -0.2250 0.133 Uiso 1 1 calc R . . C85 C -1.2662(13) 0.2714(8) -0.2037(7) 0.104(6) Uani 1 1 d DU . . H85A H -1.2452 0.2320 -0.2229 0.125 Uiso 1 1 calc R . . H85B H -1.2923 0.2505 -0.1763 0.125 Uiso 1 1 calc R . . C86 C -1.1750(12) 0.3157(8) -0.1926(7) 0.098(6) Uani 1 1 d DU . . H86A H -1.1377 0.3256 -0.2199 0.117 Uiso 1 1 calc R . . H86B H -1.1308 0.2882 -0.1731 0.117 Uiso 1 1 calc R . . O90 O -1.0791(8) 0.6960(5) -0.0631(4) 0.073(4) Uani 1 1 d U . . C90 C -1.0082(11) 0.6775(6) -0.0856(5) 0.043(3) Uani 1 1 d U . . O91 O -0.8376(7) 0.7051(5) -0.1131(4) 0.063(3) Uani 1 1 d U . . C91 C -0.9279(11) 0.7355(7) -0.0972(5) 0.050(3) Uani 1 1 d U . . C92 C -0.7984(12) 0.7612(9) -0.1349(6) 0.059(4) Uani 1 1 d U . . O92 O -0.7133(9) 0.7541(7) -0.1533(5) 0.107(5) Uani 1 1 d U . . C93 C -0.8580(12) 0.8253(8) -0.1328(5) 0.052(3) Uani 1 1 d U . . C94 C -0.8471(13) 0.8446(8) -0.0828(5) 0.070(4) Uani 1 1 d U . . H94A H -0.7761 0.8498 -0.0747 0.084 Uiso 1 1 calc R . . H94B H -0.8823 0.8893 -0.0762 0.084 Uiso 1 1 calc R . . C95 C -0.8951(14) 0.7822(8) -0.0577(5) 0.067(4) Uani 1 1 d U . . H95A H -0.9527 0.7976 -0.0398 0.081 Uiso 1 1 calc R . . H95B H -0.8462 0.7576 -0.0388 0.081 Uiso 1 1 calc R . . C96 C -0.8405(13) 0.8838(8) -0.1664(6) 0.082(6) Uani 1 1 d U . . H96A H -0.8860 0.9232 -0.1605 0.123 Uiso 1 1 calc R . . H96B H -0.8529 0.8654 -0.1959 0.123 Uiso 1 1 calc R . . H96C H -0.7715 0.9004 -0.1643 0.123 Uiso 1 1 calc R . . C97 C -0.9610(12) 0.7882(8) -0.1351(6) 0.053(3) Uani 1 1 d U . . C98 C -1.0520(12) 0.8419(9) -0.1226(7) 0.084(6) Uani 1 1 d U . . H98A H -1.1155 0.8164 -0.1240 0.127 Uiso 1 1 calc R . . H98B H -1.0531 0.8813 -0.1434 0.127 Uiso 1 1 calc R . . H98C H -1.0420 0.8602 -0.0929 0.127 Uiso 1 1 calc R . . C99 C -0.9800(13) 0.7534(8) -0.1784(5) 0.067(5) Uani 1 1 d U . . H99A H -1.0454 0.7304 -0.1779 0.101 Uiso 1 1 calc R . . H99B H -0.9284 0.7179 -0.1840 0.101 Uiso 1 1 calc R . . H99C H -0.9787 0.7891 -0.2017 0.101 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 Re1 0.0327(3) 0.0386(3) 0.0453(3) -0.0013(3) -0.0001(3) -0.0008(3) Re2 0.0451(3) 0.0392(3) 0.0586(4) -0.0091(3) -0.0042(4) 0.0037(3) Ag2 0.0465(7) 0.0442(6) 0.0531(8) 0.0042(6) 0.0015(6) -0.0062(6) Ag1 0.0364(6) 0.0442(6) 0.0549(7) -0.0029(6) -0.0034(5) -0.0039(5) S1 0.040(2) 0.0396(18) 0.054(2) 0.0015(17) 0.0029(19) -0.0015(17) P1 0.046(2) 0.057(3) 0.061(3) 0.010(2) 0.008(2) 0.001(2) P2 0.0323(19) 0.040(2) 0.061(3) -0.005(2) -0.0062(18) -0.0027(16) P3 0.044(2) 0.049(2) 0.047(2) -0.0062(19) 0.0007(18) -0.0035(19) O1 0.040(6) 0.072(7) 0.049(7) -0.014(5) 0.003(5) -0.007(5) C1 0.039(7) 0.056(7) 0.042(7) -0.004(6) -0.002(6) 0.004(6) O2 0.035(6) 0.083(8) 0.093(9) 0.004(7) 0.011(6) -0.018(5) C2 0.043(6) 0.045(7) 0.056(9) 0.001(6) 0.002(5) -0.001(5) O3 0.070(8) 0.070(8) 0.081(9) 0.005(7) -0.017(7) 0.031(6) C3 0.051(7) 0.044(7) 0.050(8) -0.005(6) -0.010(7) 0.002(6) C5 0.074(9) 0.047(8) 0.053(10) -0.002(5) 0.003(7) -0.009(6) O5 0.080(9) 0.069(8) 0.124(12) -0.022(8) -0.001(8) -0.040(6) O6 0.108(10) 0.038(6) 0.102(10) -0.006(6) -0.048(8) 0.003(7) C6 0.067(9) 0.050(7) 0.067(9) -0.005(7) -0.008(7) 0.006(7) C7 0.042(8) 0.059(8) 0.086(10) -0.030(7) -0.009(7) 0.003(6) O7 0.096(11) 0.096(10) 0.114(12) -0.064(8) -0.006(9) 0.017(8) O8 0.042(6) 0.091(9) 0.092(9) 0.009(7) 0.009(6) 0.012(6) C8 0.054(7) 0.051(8) 0.068(10) -0.012(6) 0.000(6) -0.002(6) C11 0.072(10) 0.087(8) 0.050(6) 0.001(7) -0.001(8) -0.001(9) C12 0.085(11) 0.097(9) 0.072(10) 0.003(8) -0.022(10) -0.025(11) C13 0.093(13) 0.097(11) 0.085(12) -0.001(9) -0.013(12) -0.025(11) C14 0.149(17) 0.125(13) 0.080(10) -0.002(12) -0.049(14) -0.011(16) C15 0.195(19) 0.114(14) 0.057(10) 0.008(9) -0.043(13) 0.016(16) C16 0.173(18) 0.108(12) 0.065(9) 0.012(8) -0.033(14) 0.014(14) C21 0.036(7) 0.061(6) 0.108(12) 0.038(7) 0.013(9) 0.008(6) C22 0.043(7) 0.087(9) 0.161(16) 0.068(12) 0.010(11) 0.007(7) C23 0.059(10) 0.089(10) 0.171(17) 0.042(14) 0.003(14) 0.026(7) C24 0.090(12) 0.066(10) 0.24(2) 0.040(15) -0.004(18) 0.022(8) C25 0.075(10) 0.088(11) 0.39(3) 0.117(17) -0.012(19) -0.016(10) C26 0.046(9) 0.086(11) 0.34(2) 0.089(16) 0.007(16) 0.004(7) C31 0.044(6) 0.056(10) 0.073(10) 0.011(8) 0.008(5) 0.006(6) C32 0.043(6) 0.060(10) 0.078(10) 0.008(8) 0.006(7) 0.016(8) C33 0.052(7) 0.075(11) 0.097(12) 0.019(9) 0.008(8) -0.013(9) C34 0.050(9) 0.093(13) 0.117(14) 0.007(11) 0.019(8) 0.007(10) C35 0.055(8) 0.118(15) 0.134(15) -0.031(12) 0.020(9) 0.011(11) C36 0.059(7) 0.086(11) 0.100(12) -0.021(10) 0.021(8) 0.005(10) C41 0.039(7) 0.041(6) 0.064(6) -0.006(5) -0.010(6) 0.005(6) C42 0.077(11) 0.043(6) 0.076(9) 0.002(6) -0.019(10) -0.022(9) C43 0.082(11) 0.040(8) 0.081(11) 0.008(6) -0.024(10) -0.006(8) C44 0.118(14) 0.064(8) 0.076(10) 0.011(9) -0.023(12) 0.003(12) C45 0.170(16) 0.073(9) 0.070(8) -0.015(8) -0.048(12) 0.031(14) C46 0.146(15) 0.056(9) 0.063(7) -0.004(6) -0.014(12) 0.026(11) C51 0.035(5) 0.063(10) 0.078(9) -0.019(8) 0.009(6) -0.011(6) C52 0.029(6) 0.073(11) 0.133(13) 0.017(10) 0.013(7) -0.003(8) C53 0.045(8) 0.070(11) 0.174(16) 0.031(12) 0.033(9) 0.018(9) C54 0.052(8) 0.089(13) 0.182(17) 0.039(13) 0.055(11) 0.006(10) C55 0.061(9) 0.129(15) 0.116(14) 0.024(12) 0.047(9) -0.002(11) C56 0.042(7) 0.100(12) 0.076(10) -0.016(9) 0.021(7) 0.003(9) C61 0.035(6) 0.039(6) 0.091(11) -0.008(6) -0.012(8) 0.004(5) C62 0.044(6) 0.042(7) 0.075(11) 0.004(7) 0.008(8) 0.001(6) C63 0.054(8) 0.052(8) 0.102(13) -0.007(9) 0.001(9) 0.005(6) C64 0.070(9) 0.059(9) 0.107(14) -0.022(9) -0.002(11) 0.003(7) C65 0.058(8) 0.045(8) 0.120(15) -0.010(9) -0.020(10) -0.005(7) C66 0.043(7) 0.045(7) 0.113(14) -0.013(9) -0.021(9) -0.003(6) C71 0.084(11) 0.057(9) 0.059(8) -0.001(6) 0.013(7) 0.002(7) C72 0.098(14) 0.089(11) 0.081(12) -0.004(8) 0.043(9) 0.001(10) C73 0.104(15) 0.117(14) 0.095(14) 0.000(11) 0.043(10) -0.010(10) C74 0.095(14) 0.136(15) 0.103(15) 0.023(10) 0.046(11) -0.030(12) C75 0.140(16) 0.091(12) 0.119(15) 0.034(10) 0.041(12) -0.012(12) C76 0.084(12) 0.092(12) 0.076(12) 0.022(8) 0.027(9) 0.017(9) C81 0.086(10) 0.054(9) 0.081(11) -0.005(7) -0.043(8) -0.014(7) C82 0.070(10) 0.095(10) 0.104(14) -0.007(11) -0.040(9) -0.010(8) C83 0.068(11) 0.132(13) 0.126(16) -0.031(13) -0.046(11) -0.019(9) C84 0.078(12) 0.131(13) 0.124(17) -0.025(12) -0.023(11) -0.045(11) C85 0.122(14) 0.059(10) 0.130(17) 0.002(10) -0.020(12) -0.052(8) C86 0.100(12) 0.075(10) 0.118(15) -0.032(10) -0.039(12) -0.016(8) O90 0.058(7) 0.035(5) 0.126(11) -0.011(6) 0.026(7) 0.000(5) C90 0.049(7) 0.038(5) 0.040(8) 0.008(5) 0.012(7) -0.001(5) O91 0.040(6) 0.047(5) 0.102(9) 0.004(5) 0.005(5) -0.007(4) C91 0.055(7) 0.042(6) 0.053(8) 0.003(5) 0.003(6) -0.007(5) C92 0.047(7) 0.060(8) 0.071(11) 0.001(7) 0.003(7) -0.008(6) O92 0.055(8) 0.092(9) 0.175(15) 0.017(10) 0.036(8) -0.005(7) C93 0.055(7) 0.050(6) 0.051(7) 0.013(6) -0.012(7) -0.010(5) C94 0.085(11) 0.060(8) 0.065(7) -0.010(7) 0.013(9) -0.038(8) C95 0.088(12) 0.062(9) 0.052(7) 0.010(6) -0.002(7) -0.025(8) C96 0.084(13) 0.075(10) 0.088(11) 0.037(10) 0.010(11) -0.016(9) C97 0.054(7) 0.046(8) 0.060(8) 0.009(6) 0.003(7) -0.008(5) C98 0.067(9) 0.085(12) 0.102(14) 0.033(10) 0.021(11) 0.016(9) C99 0.083(13) 0.051(9) 0.068(9) 0.006(7) -0.020(9) -0.023(8) _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 Re1 C2 1.880(14) . ? Re1 C3 1.952(15) . ? Re1 C1 1.957(15) . ? Re1 P3 2.432(4) . ? Re1 S1 2.549(4) . ? Re1 Re2 3.2707(8) . ? Re1 Ag2 2.9067(14) . ? Re1 Ag1 2.9295(12) . ? Re2 C7 1.926(17) . ? Re2 C6 1.966(18) . ? Re2 C8 1.995(17) . ? Re2 C5 2.072(16) . ? Re2 P3 2.477(4) . ? Re2 Ag2 2.9371(15) . ? Re2 Ag1 3.0047(13) . ? Ag2 P1 2.430(5) . ? Ag1 Ag2 2.7284(15) . ? Ag1 P2 2.405(4) . ? Ag1 S1 2.650(4) . ? S1 C90 1.714(13) . ? P1 C21 1.798(15) . ? P1 C11 1.805(18) . ? P1 C31 1.834(16) . ? P2 C41 1.798(15) . ? P2 C61 1.845(14) . ? P2 C51 1.872(15) . ? P3 C71 1.826(14) . ? P3 C81 1.870(14) . ? O1 C1 1.143(16) . ? O2 C2 1.182(14) . ? O3 C3 1.133(16) . ? C5 O5 1.117(17) . ? O6 C6 1.127(18) . ? C7 O7 1.110(17) . ? O8 C8 1.123(17) . ? C11 C16 1.364(17) . ? C11 C12 1.383(17) . ? C12 C13 1.362(19) . ? C13 C14 1.325(18) . ? C14 C15 1.308(18) . ? C15 C16 1.36(2) . ? C21 C26 1.312(16) . ? C21 C22 1.319(15) . ? C22 C23 1.421(17) . ? C23 C24 1.295(17) . ? C24 C25 1.304(18) . ? C25 C26 1.437(18) . ? C31 C32 1.373(15) . ? C31 C36 1.375(15) . ? C32 C33 1.439(17) . ? C33 C34 1.377(17) . ? C34 C35 1.379(17) . ? C35 C36 1.431(18) . ? C41 C42 1.364(15) . ? C41 C46 1.372(15) . ? C42 C43 1.384(17) . ? C43 C44 1.349(16) . ? C44 C45 1.346(17) . ? C45 C46 1.397(17) . ? C51 C56 1.365(15) . ? C51 C52 1.389(15) . ? C52 C53 1.381(17) . ? C53 C54 1.322(18) . ? C54 C55 1.321(18) . ? C55 C56 1.371(17) . ? C61 C66 1.371(14) . ? C61 C62 1.376(14) . ? C62 C63 1.362(15) . ? C63 C64 1.394(16) . ? C64 C65 1.400(16) . ? C65 C66 1.371(16) . ? C71 C76 1.495(13) . ? C71 C72 1.512(13) . ? C72 C73 1.503(13) . ? C73 C74 1.507(14) . ? C74 C75 1.525(14) . ? C75 C76 1.533(13) . ? C81 C86 1.511(13) . ? C81 C82 1.526(13) . ? C82 C83 1.520(13) . ? C83 C84 1.480(13) . ? C84 C85 1.488(13) . ? C85 C86 1.506(13) . ? O90 C90 1.212(15) . ? C90 C91 1.563(18) . ? O91 C92 1.347(18) . ? O91 C91 1.413(16) . ? C91 C95 1.54(2) . ? C91 C97 1.57(2) . ? C92 O92 1.266(18) . ? C92 C93 1.44(2) . ? C93 C96 1.512(19) . ? C93 C97 1.54(2) . ? C93 C94 1.56(2) . ? C94 C95 1.534(18) . ? C97 C99 1.49(2) . ? C97 C98 1.62(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 C2 Re1 Re2 91.6(4) . . ? C3 Re1 Re2 145.7(5) . . ? C1 Re1 Re2 124.7(4) . . ? P3 Re1 Re2 48.80(10) . . ? S1 Re1 Re2 89.01(8) . . ? Ag2 Re1 Re2 56.41(3) . . ? Ag1 Re1 Re2 57.66(3) . . ? C2 Re1 C3 88.9(6) . . ? C2 Re1 C1 88.8(6) . . ? C3 Re1 C1 89.8(6) . . ? C2 Re1 P3 90.6(4) . . ? C3 Re1 P3 96.7(5) . . ? C1 Re1 P3 173.4(4) . . ? C2 Re1 S1 176.7(5) . . ? C3 Re1 S1 88.7(5) . . ? C1 Re1 S1 93.5(4) . . ? P3 Re1 S1 87.38(13) . . ? C2 Re1 Ag2 69.8(4) . . ? C3 Re1 Ag2 152.0(5) . . ? C1 Re1 Ag2 72.2(4) . . ? P3 Re1 Ag2 101.43(10) . . ? S1 Re1 Ag2 113.09(9) . . ? C2 Re1 Ag1 125.5(4) . . ? C3 Re1 Ag1 142.5(4) . . ? C1 Re1 Ag1 77.9(4) . . ? P3 Re1 Ag1 97.13(10) . . ? S1 Re1 Ag1 57.36(9) . . ? Ag1 Re1 Ag2 55.74(3) . . ? C7 Re2 Re1 142.1(5) . . ? C6 Re2 Re1 124.3(5) . . ? C8 Re2 Re1 92.5(4) . . ? C5 Re2 Re1 88.8(4) . . ? P3 Re2 Re1 47.66(9) . . ? Ag2 Re2 Re1 55.52(3) . . ? Ag1 Re2 Re1 55.46(3) . . ? C7 Re2 C6 93.6(7) . . ? C7 Re2 C8 87.6(7) . . ? C6 Re2 C8 90.1(7) . . ? C7 Re2 C5 89.5(6) . . ? C6 Re2 C5 91.7(7) . . ? C8 Re2 C5 176.7(6) . . ? C7 Re2 P3 94.5(5) . . ? C6 Re2 P3 171.6(5) . . ? C8 Re2 P3 87.9(5) . . ? C5 Re2 P3 90.7(5) . . ? C7 Re2 Ag2 152.0(5) . . ? C6 Re2 Ag2 74.2(5) . . ? C8 Re2 Ag2 116.9(5) . . ? C5 Re2 Ag2 66.3(4) . . ? P3 Re2 Ag2 99.50(10) . . ? C7 Re2 Ag1 148.4(5) . . ? C6 Re2 Ag1 77.7(5) . . ? C8 Re2 Ag1 62.4(5) . . ? C5 Re2 Ag1 120.7(4) . . ? P3 Re2 Ag1 94.24(10) . . ? Ag1 Re2 Ag2 54.66(3) . . ? P1 Ag2 Ag1 132.70(12) . . ? P1 Ag2 Re1 144.20(11) . . ? Ag1 Ag2 Re1 62.55(4) . . ? P1 Ag2 Re2 145.29(11) . . ? Ag1 Ag2 Re2 63.93(4) . . ? Re1 Ag2 Re2 68.07(3) . . ? P2 Ag1 S1 117.13(13) . . ? P2 Ag1 Ag2 119.29(11) . . ? S1 Ag1 Ag2 115.77(9) . . ? P2 Ag1 Re1 153.33(10) . . ? S1 Ag1 Re1 54.08(9) . . ? Ag2 Ag1 Re1 61.70(4) . . ? P2 Ag1 Re2 139.05(10) . . ? S1 Ag1 Re2 93.08(9) . . ? Ag2 Ag1 Re2 61.41(4) . . ? Re1 Ag1 Re2 66.88(3) . . ? C90 S1 Re1 108.4(5) . . ? C90 S1 Ag1 107.2(5) . . ? Re1 S1 Ag1 68.56(9) . . ? C21 P1 C11 102.5(8) . . ? C21 P1 C31 107.1(6) . . ? C11 P1 C31 105.3(7) . . ? C21 P1 Ag2 111.3(5) . . ? C11 P1 Ag2 116.5(5) . . ? C31 P1 Ag2 113.2(5) . . ? C41 P2 C61 104.7(6) . . ? C41 P2 C51 104.6(6) . . ? C61 P2 C51 104.8(6) . . ? C41 P2 Ag1 117.6(4) . . ? C61 P2 Ag1 112.1(4) . . ? C51 P2 Ag1 112.0(5) . . ? C71 P3 C81 111.2(8) . . ? C71 P3 Re1 117.3(5) . . ? C81 P3 Re1 114.2(6) . . ? C71 P3 Re2 114.3(5) . . ? C81 P3 Re2 113.9(5) . . ? Re1 P3 Re2 83.54(13) . . ? O1 C1 Re1 172.0(13) . . ? O2 C2 Re1 173.2(13) . . ? O3 C3 Re1 177.2(14) . . ? O5 C5 Re2 177.1(15) . . ? O6 C6 Re2 174.3(15) . . ? O7 C7 Re2 175.7(18) . . ? O8 C8 Re2 171.6(15) . . ? C16 C11 C12 116(2) . . ? C16 C11 P1 127.3(15) . . ? C12 C11 P1 117.0(13) . . ? C13 C12 C11 121.2(17) . . ? C14 C13 C12 120.3(19) . . ? C15 C14 C13 120(2) . . ? C14 C15 C16 121(2) . . ? C15 C16 C11 121.3(19) . . ? C26 C21 C22 116.5(16) . . ? C26 C21 P1 123.2(11) . . ? C22 C21 P1 120.3(11) . . ? C21 C22 C23 123.7(15) . . ? C24 C23 C22 119.3(16) . . ? C23 C24 C25 118(2) . . ? C24 C25 C26 123.0(18) . . ? C21 C26 C25 119.2(15) . . ? C32 C31 C36 121.9(16) . . ? C32 C31 P1 117.4(11) . . ? C36 C31 P1 120.6(12) . . ? C31 C32 C33 119.6(15) . . ? C34 C33 C32 118.5(16) . . ? C33 C34 C35 121.6(18) . . ? C34 C35 C36 119.7(17) . . ? C31 C36 C35 118.7(16) . . ? C42 C41 C46 116.2(16) . . ? C42 C41 P2 120.5(12) . . ? C46 C41 P2 123.2(10) . . ? C41 C42 C43 122.9(14) . . ? C44 C43 C42 119.7(14) . . ? C45 C44 C43 119.2(19) . . ? C44 C45 C46 121.0(16) . . ? C41 C46 C45 120.9(14) . . ? C56 C51 C52 123.5(16) . . ? C56 C51 P2 115.0(11) . . ? C52 C51 P2 121.4(11) . . ? C53 C52 C51 113.7(15) . . ? C54 C53 C52 126.2(17) . . ? C55 C54 C53 115.4(19) . . ? C54 C55 C56 126.0(18) . . ? C51 C56 C55 114.7(16) . . ? C66 C61 C62 122.2(14) . . ? C66 C61 P2 122.2(10) . . ? C62 C61 P2 115.5(9) . . ? C63 C62 C61 119.3(13) . . ? C62 C63 C64 119.2(14) . . ? C63 C64 C65 120.8(16) . . ? C66 C65 C64 118.8(14) . . ? C61 C66 C65 119.2(14) . . ? C76 C71 C72 111.5(11) . . ? C76 C71 P3 114.0(10) . . ? C72 C71 P3 116.4(10) . . ? C73 C72 C71 113.4(12) . . ? C72 C73 C74 112.6(13) . . ? C73 C74 C75 112.3(13) . . ? C74 C75 C76 113.3(12) . . ? C71 C76 C75 112.6(12) . . ? C86 C81 C82 112.5(12) . . ? C86 C81 P3 117.2(10) . . ? C82 C81 P3 116.3(10) . . ? C83 C82 C81 112.2(12) . . ? C84 C83 C82 115.0(13) . . ? C83 C84 C85 114.9(13) . . ? C84 C85 C86 114.9(12) . . ? C85 C86 C81 113.2(12) . . ? O90 C90 C91 117.3(12) . . ? O90 C90 S1 125.6(11) . . ? C91 C90 S1 117.2(10) . . ? C92 O91 C91 100.3(11) . . ? O91 C91 C95 104.6(13) . . ? O91 C91 C90 112.0(11) . . ? C95 C91 C90 114.4(13) . . ? O91 C91 C97 104.1(12) . . ? C95 C91 C97 106.7(12) . . ? C90 C91 C97 114.1(12) . . ? O92 C92 O91 118.5(16) . . ? O92 C92 C93 126.8(16) . . ? O91 C92 C93 114.7(14) . . ? C92 C93 C96 119.4(15) . . ? C92 C93 C97 96.3(12) . . ? C96 C93 C97 115.8(13) . . ? C92 C93 C94 100.7(13) . . ? C96 C93 C94 117.9(13) . . ? C97 C93 C94 103.3(13) . . ? C95 C94 C93 105.3(12) . . ? C94 C95 C91 99.5(12) . . ? C99 C97 C93 112.9(14) . . ? C99 C97 C91 114.5(12) . . ? C93 C97 C91 90.1(11) . . ? C99 C97 C98 110.6(14) . . ? C93 C97 C98 112.0(12) . . ? C91 C97 C98 115.4(13) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.868 _refine_diff_density_min -0.910 _refine_diff_density_rms 0.158 #==END data_8a _database_code_CSD 165359 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C65 H65 Ag Au O10 P3 Re2 S, 0.5 CHCl3' _chemical_formula_sum 'C65.50 H65.50 Ag Au Cl1.50 O10 P3 Re2 S' _chemical_formula_weight 1868.06 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Re' 'Re' -1.0185 7.2310 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2(1) 2(1) 2(1)' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 13.1117(2) _cell_length_b 18.5856(3) _cell_length_c 29.2893(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7137.5(2) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 8.1 _cell_measurement_theta_max 14.3 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.738 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3604 _exptl_absorpt_coefficient_mu 5.905 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method 'images 1\% in omega/40 sec.' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21745 _diffrn_reflns_av_R_equivalents 0.1500 _diffrn_reflns_av_sigmaI/netI 0.1957 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 22.72 _reflns_number_total 9436 _reflns_number_gt 5524 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w==1/[\s^2^(Fo^2^)+(0.0616P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.022(12) _refine_ls_number_reflns 9436 _refine_ls_number_parameters 784 _refine_ls_number_restraints 1326 _refine_ls_R_factor_all 0.1492 _refine_ls_R_factor_gt 0.0708 _refine_ls_wR_factor_ref 0.1484 _refine_ls_wR_factor_gt 0.1286 _refine_ls_goodness_of_fit_ref 0.954 _refine_ls_restrained_S_all 0.899 _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 Re1 Re -1.35518(7) 0.48608(4) 0.41345(3) 0.0382(3) Uani 1 1 d U . . Re2 Re -1.50911(8) 0.62487(4) 0.41036(3) 0.0445(3) Uani 1 1 d U . . Au1 Au -1.40124(8) 0.57751(5) 0.49080(3) 0.0472(3) Uani 1 1 d U . . Ag1 Ag -1.55107(12) 0.48829(8) 0.46233(6) 0.0352(4) Uani 1 1 d U . . S1 S -1.5058(5) 0.4072(3) 0.39252(19) 0.0431(15) Uani 1 1 d U . . P1 P -1.3403(5) 0.6065(3) 0.5626(2) 0.0451(16) Uani 1 1 d U . . P2 P -1.6728(5) 0.4446(3) 0.5161(2) 0.0447(16) Uani 1 1 d U . . P3 P -1.4062(5) 0.5645(3) 0.3513(2) 0.0478(16) Uani 1 1 d U . . O1 O -1.1674(12) 0.5773(8) 0.4295(5) 0.059(5) Uani 1 1 d U . . C1 C -1.2394(18) 0.5464(11) 0.4233(8) 0.044(4) Uani 1 1 d U . . O2 O -1.2146(13) 0.3896(8) 0.3564(5) 0.061(5) Uani 1 1 d U . . C2 C -1.2755(17) 0.4254(12) 0.3774(7) 0.040(4) Uani 1 1 d U . . O3 O -1.2894(11) 0.4026(7) 0.4976(5) 0.043(4) Uani 1 1 d U . . C3 C -1.3215(17) 0.4370(12) 0.4661(8) 0.043(4) Uani 1 1 d U . . O5 O -1.5881(13) 0.7414(9) 0.3467(6) 0.072(5) Uani 1 1 d U . . C5 C -1.554(2) 0.6924(13) 0.3698(8) 0.060(6) Uani 1 1 d U . . O6 O -1.3230(12) 0.7264(8) 0.4333(5) 0.053(4) Uani 1 1 d U . . C6 C -1.396(2) 0.6856(10) 0.4255(8) 0.052(5) Uani 1 1 d U . . O7 O -1.6434(13) 0.6885(8) 0.4868(6) 0.064(5) Uani 1 1 d U . . C7 C -1.5837(19) 0.6626(11) 0.4603(8) 0.039(4) Uani 1 1 d U . . O8 O -1.7012(15) 0.5383(9) 0.3751(6) 0.077(6) Uani 1 1 d U . . C8 C -1.6284(19) 0.5700(11) 0.3886(7) 0.043(4) Uani 1 1 d U . . C11 C -1.3783(14) 0.6972(11) 0.5795(7) 0.053(5) Uani 1 1 d DU . . C12 C -1.4720(18) 0.7158(12) 0.5717(7) 0.082(7) Uani 1 1 d DU . . H12 H -1.5150 0.6826 0.5570 0.098 Uiso 1 1 calc R . . C13 C -1.513(2) 0.7843(14) 0.5842(10) 0.110(9) Uani 1 1 d DU . . H13 H -1.5823 0.7965 0.5797 0.132 Uiso 1 1 calc R . . C14 C -1.448(2) 0.8280(17) 0.6024(11) 0.119(10) Uani 1 1 d DU . . H14 H -1.4703 0.8753 0.6080 0.143 Uiso 1 1 calc R . . C15 C -1.355(2) 0.8123(13) 0.6136(11) 0.118(9) Uani 1 1 d DU . . H15 H -1.3137 0.8445 0.6300 0.142 Uiso 1 1 calc R . . C16 C -1.3195(19) 0.7430(12) 0.5994(10) 0.102(9) Uani 1 1 d DU . . H16 H -1.2510 0.7306 0.6047 0.122 Uiso 1 1 calc R . . C21 C -1.3834(16) 0.5506(11) 0.6082(7) 0.052(5) Uani 1 1 d DU . . C22 C -1.3962(14) 0.4773(11) 0.5992(7) 0.059(6) Uani 1 1 d DU . . H22 H -1.3842 0.4609 0.5693 0.071 Uiso 1 1 calc R . . C23 C -1.4245(17) 0.4290(13) 0.6308(8) 0.077(7) Uani 1 1 d DU . . H23 H -1.4335 0.3802 0.6233 0.092 Uiso 1 1 calc R . . C24 C -1.440(2) 0.4541(12) 0.6752(8) 0.080(7) Uani 1 1 d DU . . H24 H -1.4604 0.4216 0.6980 0.096 Uiso 1 1 calc R . . C25 C -1.426(2) 0.5261(13) 0.6863(8) 0.082(7) Uani 1 1 d DU . . H25 H -1.4321 0.5420 0.7166 0.098 Uiso 1 1 calc R . . C26 C -1.4030(19) 0.5719(12) 0.6529(7) 0.065(6) Uani 1 1 d DU . . H26 H -1.3999 0.6212 0.6599 0.078 Uiso 1 1 calc R . . C31 C -1.2038(19) 0.6070(10) 0.5657(7) 0.054(5) Uani 1 1 d DU . . C32 C -1.1420(18) 0.6414(10) 0.5338(8) 0.064(6) Uani 1 1 d DU . . H32 H -1.1754 0.6622 0.5087 0.077 Uiso 1 1 calc R . . C33 C -1.0424(18) 0.6483(10) 0.5350(8) 0.061(6) Uani 1 1 d DU . . H33 H -1.0054 0.6713 0.5117 0.073 Uiso 1 1 calc R . . C34 C -0.996(2) 0.6195(11) 0.5726(7) 0.057(6) Uani 1 1 d DU . . H34 H -0.9258 0.6257 0.5762 0.068 Uiso 1 1 calc R . . C35 C -1.0491(18) 0.5815(15) 0.6056(9) 0.085(7) Uani 1 1 d DU . . H35 H -1.0151 0.5586 0.6298 0.102 Uiso 1 1 calc R . . C36 C -1.1494(17) 0.5790(14) 0.6016(8) 0.069(6) Uani 1 1 d DU . . H36 H -1.1862 0.5563 0.6250 0.083 Uiso 1 1 calc R . . C41 C -1.6858(14) 0.4947(10) 0.5669(8) 0.049(5) Uani 1 1 d DU . . C42 C -1.6947(13) 0.5684(11) 0.5680(7) 0.057(6) Uani 1 1 d DU . . H42 H -1.6942 0.5930 0.5399 0.069 Uiso 1 1 calc R . . C43 C -1.7043(17) 0.6096(12) 0.6080(8) 0.071(7) Uani 1 1 d DU . . H43 H -1.7085 0.6601 0.6073 0.085 Uiso 1 1 calc R . . C44 C -1.7074(19) 0.5730(11) 0.6470(8) 0.070(7) Uani 1 1 d DU . . H44 H -1.7202 0.5991 0.6738 0.083 Uiso 1 1 calc R . . C45 C -1.694(2) 0.5023(12) 0.6511(7) 0.082(7) Uani 1 1 d DU . . H45 H -1.6891 0.4797 0.6797 0.098 Uiso 1 1 calc R . . C46 C -1.6867(19) 0.4634(11) 0.6097(8) 0.069(7) Uani 1 1 d DU . . H46 H -1.6823 0.4130 0.6114 0.083 Uiso 1 1 calc R . . C51 C -1.6417(13) 0.3558(10) 0.5355(6) 0.037(4) Uani 1 1 d DU . . C52 C -1.5417(16) 0.3357(10) 0.5398(6) 0.046(5) Uani 1 1 d DU . . H52 H -1.4901 0.3671 0.5298 0.055 Uiso 1 1 calc R . . C53 C -1.5156(19) 0.2709(10) 0.5583(7) 0.061(6) Uani 1 1 d DU . . H53 H -1.4469 0.2567 0.5596 0.074 Uiso 1 1 calc R . . C54 C -1.5898(15) 0.2276(12) 0.5746(8) 0.063(6) Uani 1 1 d DU . . H54 H -1.5718 0.1859 0.5909 0.075 Uiso 1 1 calc R . . C55 C -1.690(2) 0.2431(11) 0.5681(8) 0.068(7) Uani 1 1 d DU . . H55 H -1.7409 0.2110 0.5775 0.082 Uiso 1 1 calc R . . C56 C -1.7130(17) 0.3063(11) 0.5477(8) 0.059(6) Uani 1 1 d DU . . H56 H -1.7819 0.3165 0.5416 0.071 Uiso 1 1 calc R . . C61 C -1.7978(16) 0.4410(9) 0.4915(7) 0.042(4) Uani 1 1 d DU . . C62 C -1.8100(17) 0.4143(10) 0.4489(8) 0.071(7) Uani 1 1 d DU . . H62 H -1.7532 0.3953 0.4335 0.086 Uiso 1 1 calc R . . C63 C -1.9066(18) 0.4142(13) 0.4268(8) 0.089(7) Uani 1 1 d DU . . H63 H -1.9134 0.3944 0.3974 0.107 Uiso 1 1 calc R . . C64 C -1.987(2) 0.4421(12) 0.4478(8) 0.073(7) Uani 1 1 d DU . . H64 H -2.0495 0.4456 0.4322 0.088 Uiso 1 1 calc R . . C65 C -1.9805(16) 0.4653(10) 0.4906(8) 0.057(6) Uani 1 1 d DU . . H65 H -2.0395 0.4786 0.5067 0.069 Uiso 1 1 calc R . . C66 C -1.8826(15) 0.4697(10) 0.5118(8) 0.054(5) Uani 1 1 d DU . . H66 H -1.8763 0.4927 0.5402 0.065 Uiso 1 1 calc R . . C71 C -1.3023(15) 0.6239(10) 0.3294(8) 0.055(5) Uani 1 1 d DU . . H71 H -1.2715 0.6423 0.3580 0.067 Uiso 1 1 calc R . . C72 C -1.2149(16) 0.5870(11) 0.3075(9) 0.075(7) Uani 1 1 d DU . . H72A H -1.2398 0.5623 0.2801 0.090 Uiso 1 1 calc R . . H72B H -1.1897 0.5500 0.3285 0.090 Uiso 1 1 calc R . . C73 C -1.1278(17) 0.6336(12) 0.2942(9) 0.090(8) Uani 1 1 d DU . . H73A H -1.0866 0.6438 0.3214 0.108 Uiso 1 1 calc R . . H73B H -1.0847 0.6074 0.2726 0.108 Uiso 1 1 calc R . . C74 C -1.1593(19) 0.7025(13) 0.2734(10) 0.116(9) Uani 1 1 d DU . . H74A H -1.1007 0.7352 0.2738 0.140 Uiso 1 1 calc R . . H74B H -1.1767 0.6935 0.2413 0.140 Uiso 1 1 calc R . . C75 C -1.2464(17) 0.7393(11) 0.2952(10) 0.095(8) Uani 1 1 d DU . . H75A H -1.2700 0.7777 0.2748 0.114 Uiso 1 1 calc R . . H75B H -1.2227 0.7619 0.3235 0.114 Uiso 1 1 calc R . . C76 C -1.3340(16) 0.6915(10) 0.3060(8) 0.072(7) Uani 1 1 d DU . . H76A H -1.3696 0.6792 0.2776 0.087 Uiso 1 1 calc R . . H76B H -1.3820 0.7176 0.3256 0.087 Uiso 1 1 calc R . . C81 C -1.4821(19) 0.5223(12) 0.3048(7) 0.076(6) Uani 1 1 d DU . . H81 H -1.5321 0.4934 0.3223 0.091 Uiso 1 1 calc R . . C82 C -1.549(2) 0.5689(14) 0.2776(9) 0.115(9) Uani 1 1 d DU . . H82A H -1.5940 0.5956 0.2984 0.138 Uiso 1 1 calc R . . H82B H -1.5072 0.6041 0.2613 0.138 Uiso 1 1 calc R . . C83 C -1.6128(19) 0.5305(14) 0.2442(9) 0.108(9) Uani 1 1 d DU . . H83A H -1.6439 0.5659 0.2237 0.130 Uiso 1 1 calc R . . H83B H -1.6681 0.5062 0.2606 0.130 Uiso 1 1 calc R . . C84 C -1.558(2) 0.4766(14) 0.2163(8) 0.103(8) Uani 1 1 d DU . . H84A H -1.5162 0.5017 0.1936 0.123 Uiso 1 1 calc R . . H84B H -1.6082 0.4473 0.1998 0.123 Uiso 1 1 calc R . . C85 C -1.492(2) 0.4286(12) 0.2437(8) 0.103(8) Uani 1 1 d DU . . H85A H -1.4463 0.4025 0.2230 0.124 Uiso 1 1 calc R . . H85B H -1.5349 0.3930 0.2592 0.124 Uiso 1 1 calc R . . C86 C -1.4287(18) 0.4666(11) 0.2787(6) 0.075(7) Uani 1 1 d DU . . H86A H -1.4020 0.4308 0.3002 0.090 Uiso 1 1 calc R . . H86B H -1.3703 0.4888 0.2634 0.090 Uiso 1 1 calc R . . O90 O -1.4132(14) 0.3034(7) 0.4374(5) 0.061(5) Uani 1 1 d U . . O91 O -1.6633(13) 0.2928(8) 0.3883(5) 0.058(4) Uani 1 1 d U . . O92 O -1.7873(15) 0.2458(9) 0.3486(7) 0.089(6) Uani 1 1 d U . . C90 C -1.489(2) 0.3230(11) 0.4141(8) 0.050(5) Uani 1 1 d U . . C91 C -1.5610(19) 0.2626(11) 0.4041(7) 0.050(4) Uani 1 1 d U . . C92 C -1.707(2) 0.2376(14) 0.3639(10) 0.065(6) Uani 1 1 d U . . C93 C -1.6379(19) 0.1739(11) 0.3671(7) 0.049(4) Uani 1 1 d U . . C94 C -1.644(2) 0.1500(11) 0.4165(7) 0.062(6) Uani 1 1 d U . . H94A H -1.6071 0.1046 0.4211 0.074 Uiso 1 1 calc R . . H94B H -1.7147 0.1439 0.4262 0.074 Uiso 1 1 calc R . . C95 C -1.592(2) 0.2121(11) 0.4433(7) 0.056(5) Uani 1 1 d U . . H95A H -1.6395 0.2354 0.4643 0.068 Uiso 1 1 calc R . . H95B H -1.5321 0.1951 0.4603 0.068 Uiso 1 1 calc R . . C96 C -1.6603(18) 0.1174(13) 0.3333(8) 0.067(7) Uani 1 1 d U . . H96A H -1.6128 0.0778 0.3372 0.101 Uiso 1 1 calc R . . H96B H -1.6534 0.1370 0.3027 0.101 Uiso 1 1 calc R . . H96C H -1.7294 0.1001 0.3377 0.101 Uiso 1 1 calc R . . C97 C -1.5327(19) 0.2139(11) 0.3646(7) 0.045(4) Uani 1 1 d U . . C98 C -1.4388(19) 0.1648(12) 0.3737(8) 0.064(6) Uani 1 1 d U . . H98A H -1.4486 0.1389 0.4021 0.097 Uiso 1 1 calc R . . H98B H -1.3778 0.1942 0.3758 0.097 Uiso 1 1 calc R . . H98C H -1.4314 0.1307 0.3489 0.097 Uiso 1 1 calc R . . C99 C -1.5139(18) 0.2493(10) 0.3205(6) 0.047(6) Uani 1 1 d U . . H99A H -1.5703 0.2813 0.3135 0.070 Uiso 1 1 calc R . . H99B H -1.5080 0.2131 0.2967 0.070 Uiso 1 1 calc R . . H99C H -1.4512 0.2768 0.3222 0.070 Uiso 1 1 calc R . . C100 C -0.886(2) 0.4737(10) 0.315(2) 0.101(15) Uani 0.50 1 d PDU . . H100 H -0.8576 0.4789 0.3465 0.122 Uiso 0.50 1 calc PR . . Cl11 Cl -0.8646(14) 0.5519(8) 0.2843(6) 0.102(5) Uani 0.50 1 d PDU . . Cl12 Cl -1.0154(13) 0.4501(10) 0.3191(5) 0.117(6) Uani 0.50 1 d PDU . . Cl13 Cl -0.8305(17) 0.4003(10) 0.2882(9) 0.157(9) Uani 0.50 1 d PDU . . 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 Re1 0.0361(6) 0.0338(5) 0.0448(6) -0.0007(5) 0.0012(5) -0.0017(5) Re2 0.0441(7) 0.0349(5) 0.0545(7) 0.0051(5) -0.0009(6) 0.0019(5) Au1 0.0489(7) 0.0400(5) 0.0527(7) -0.0011(5) -0.0013(6) -0.0031(5) Ag1 0.0301(10) 0.0294(9) 0.0459(10) 0.0012(9) 0.0030(8) -0.0013(8) S1 0.044(4) 0.030(3) 0.055(4) -0.004(2) -0.003(3) -0.006(3) P1 0.044(4) 0.039(3) 0.053(4) -0.003(3) -0.003(3) 0.010(3) P2 0.037(4) 0.045(3) 0.052(4) 0.005(3) 0.004(3) -0.001(3) P3 0.053(4) 0.040(4) 0.051(3) -0.004(3) -0.001(3) 0.000(3) O1 0.038(10) 0.046(9) 0.093(13) -0.009(9) -0.013(10) 0.000(7) C1 0.025(9) 0.030(10) 0.075(14) 0.006(9) 0.002(6) 0.010(7) O2 0.068(13) 0.048(10) 0.066(12) -0.007(8) 0.008(9) 0.009(8) C2 0.039(9) 0.036(10) 0.045(12) 0.011(8) 0.007(9) -0.002(8) O3 0.049(10) 0.040(9) 0.039(9) -0.005(6) 0.006(8) -0.017(7) C3 0.025(9) 0.059(10) 0.043(9) -0.004(7) 0.013(8) -0.007(8) O5 0.064(13) 0.065(11) 0.087(13) 0.018(8) -0.003(11) 0.021(10) C5 0.059(15) 0.062(11) 0.059(12) 0.025(10) 0.020(10) 0.009(8) O6 0.045(10) 0.052(10) 0.061(11) -0.003(8) 0.008(9) -0.009(7) C6 0.063(11) 0.023(10) 0.071(13) -0.003(6) 0.011(10) 0.002(8) O7 0.056(12) 0.045(9) 0.090(13) 0.005(9) 0.021(9) -0.008(9) C7 0.052(11) 0.030(8) 0.035(10) 0.000(8) -0.011(7) -0.012(8) O8 0.073(12) 0.067(13) 0.091(14) -0.029(10) -0.015(11) 0.000(9) C8 0.057(9) 0.028(10) 0.044(11) -0.012(7) -0.002(7) 0.017(8) C11 0.035(12) 0.043(7) 0.081(14) -0.015(8) -0.015(13) 0.002(8) C12 0.040(13) 0.080(13) 0.13(2) -0.023(15) -0.005(15) 0.019(10) C13 0.065(17) 0.096(16) 0.17(2) -0.034(18) -0.011(18) 0.043(12) C14 0.075(17) 0.076(15) 0.21(3) -0.039(17) 0.03(2) 0.015(13) C15 0.075(16) 0.078(14) 0.20(2) -0.087(16) 0.012(19) -0.001(14) C16 0.049(14) 0.068(13) 0.19(2) -0.076(15) 0.010(15) -0.008(11) C21 0.050(12) 0.052(8) 0.055(7) -0.008(8) -0.004(10) -0.001(11) C22 0.056(14) 0.054(9) 0.067(12) -0.003(9) 0.021(13) -0.005(13) C23 0.106(19) 0.065(11) 0.060(13) 0.001(10) 0.007(15) -0.015(15) C24 0.102(19) 0.078(12) 0.060(12) 0.006(12) 0.015(15) -0.013(15) C25 0.109(19) 0.087(13) 0.050(11) -0.011(10) -0.003(14) -0.016(17) C26 0.074(16) 0.061(11) 0.059(10) -0.011(9) -0.002(13) -0.012(14) C31 0.041(7) 0.036(13) 0.085(15) -0.016(10) -0.009(7) -0.002(8) C32 0.047(9) 0.055(14) 0.090(15) 0.001(11) -0.001(11) 0.017(13) C33 0.052(11) 0.045(13) 0.085(15) -0.009(11) 0.007(12) 0.000(13) C34 0.040(13) 0.050(14) 0.080(16) -0.032(11) -0.001(10) 0.006(11) C35 0.040(11) 0.109(18) 0.107(17) 0.029(14) -0.002(12) 0.028(15) C36 0.040(9) 0.100(16) 0.067(14) -0.012(12) -0.007(10) -0.001(14) C41 0.035(12) 0.047(9) 0.063(7) -0.007(8) 0.009(8) -0.003(11) C42 0.056(14) 0.048(9) 0.068(12) -0.003(8) 0.005(13) -0.022(13) C43 0.087(17) 0.044(11) 0.081(14) -0.012(8) 0.016(16) -0.006(14) C44 0.094(17) 0.041(10) 0.073(12) -0.017(10) 0.020(15) -0.005(14) C45 0.133(19) 0.046(11) 0.067(9) -0.015(10) 0.030(15) 0.017(15) C46 0.100(17) 0.046(11) 0.060(8) -0.008(8) 0.039(15) 0.016(13) C51 0.021(9) 0.042(7) 0.047(12) -0.002(7) 0.004(10) -0.008(7) C52 0.031(9) 0.030(9) 0.077(15) -0.013(10) -0.010(12) -0.003(8) C53 0.055(12) 0.043(11) 0.086(16) 0.006(11) -0.020(14) 0.000(9) C54 0.065(13) 0.035(11) 0.088(17) -0.006(11) 0.002(15) 0.003(10) C55 0.066(12) 0.050(12) 0.089(17) 0.017(11) 0.002(15) 0.000(12) C56 0.040(11) 0.052(11) 0.084(16) 0.019(11) 0.031(13) -0.002(9) C61 0.036(6) 0.024(11) 0.066(12) -0.004(9) 0.005(7) -0.002(7) C62 0.042(11) 0.085(16) 0.087(14) -0.037(13) -0.007(9) 0.013(14) C63 0.048(13) 0.140(19) 0.080(15) -0.052(15) -0.007(10) 0.017(16) C64 0.050(12) 0.080(16) 0.089(15) -0.040(14) -0.005(12) 0.023(13) C65 0.038(9) 0.045(12) 0.089(14) -0.026(12) 0.005(11) 0.010(11) C66 0.032(8) 0.036(12) 0.095(14) -0.029(11) 0.012(9) -0.027(10) C71 0.054(12) 0.061(12) 0.052(13) 0.011(9) 0.002(8) 0.008(8) C72 0.066(14) 0.093(14) 0.068(16) 0.004(13) 0.020(12) 0.005(10) C73 0.089(15) 0.114(17) 0.067(17) 0.005(14) 0.038(14) -0.017(12) C74 0.108(19) 0.127(18) 0.11(2) 0.028(16) 0.060(16) -0.015(15) C75 0.112(19) 0.083(14) 0.091(19) 0.009(14) 0.049(16) -0.024(11) C76 0.085(15) 0.066(13) 0.066(16) 0.031(11) 0.020(13) -0.002(10) C81 0.095(17) 0.082(15) 0.050(10) -0.001(8) -0.011(9) -0.015(10) C82 0.077(19) 0.17(2) 0.102(18) -0.017(14) -0.040(12) 0.018(14) C83 0.08(2) 0.13(2) 0.11(2) 0.000(15) -0.032(13) -0.012(14) C84 0.09(2) 0.100(19) 0.12(2) 0.012(13) -0.023(14) -0.024(14) C85 0.15(2) 0.078(16) 0.078(17) 0.003(11) -0.028(14) -0.012(14) C86 0.135(19) 0.067(14) 0.022(12) 0.013(8) 0.008(11) -0.017(11) O90 0.077(12) 0.029(8) 0.077(12) 0.003(7) -0.021(9) -0.001(8) O91 0.054(9) 0.047(8) 0.073(11) -0.008(7) -0.002(8) -0.009(7) O92 0.050(11) 0.060(11) 0.155(19) -0.027(12) -0.016(11) -0.017(9) C90 0.065(12) 0.035(6) 0.049(13) -0.011(7) -0.015(11) -0.002(7) C91 0.080(11) 0.037(8) 0.031(9) -0.007(6) -0.013(9) -0.008(7) C92 0.063(11) 0.055(11) 0.075(15) -0.005(10) -0.012(11) -0.015(10) C93 0.063(10) 0.045(9) 0.038(8) -0.013(8) 0.003(10) -0.019(7) C94 0.099(16) 0.044(10) 0.043(9) -0.012(8) 0.011(11) -0.011(10) C95 0.092(17) 0.049(11) 0.028(8) -0.013(7) 0.004(9) -0.007(10) C96 0.037(15) 0.096(15) 0.069(13) -0.049(13) -0.011(14) -0.018(12) C97 0.065(9) 0.040(11) 0.031(9) -0.009(7) -0.006(9) -0.015(6) C98 0.068(12) 0.064(15) 0.062(16) -0.019(12) -0.007(13) -0.005(10) C99 0.059(16) 0.042(13) 0.039(10) -0.015(8) 0.009(11) -0.022(11) C100 0.09(2) 0.12(2) 0.09(4) 0.00(2) 0.07(4) -0.03(3) Cl11 0.104(14) 0.096(9) 0.106(13) 0.008(9) -0.003(11) -0.006(9) Cl12 0.078(11) 0.191(18) 0.081(11) 0.031(11) -0.001(10) -0.023(10) Cl13 0.117(15) 0.094(10) 0.26(3) -0.029(14) 0.008(17) 0.013(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 Re1 Re2 3.2767(12) . ? Re1 C3 1.85(2) . ? Re1 C2 1.87(2) . ? Re1 C1 1.91(2) . ? Re1 P3 2.425(6) . ? Re1 S1 2.535(6) . ? Re1 Au1 2.8958(13) . ? Re1 Ag1 2.9407(18) . ? Re2 C5 1.83(2) . ? Re2 C7 1.90(2) . ? Re2 C6 1.91(2) . ? Re2 C8 1.97(3) . ? Re2 P3 2.463(6) . ? Re2 Au1 2.8855(14) . ? Re2 Ag1 3.0105(18) . ? Au1 P1 2.313(6) . ? Au1 Ag1 2.7026(18) . ? Ag1 P2 2.384(6) . ? Ag1 S1 2.609(6) . ? S1 C90 1.70(2) . ? P1 C21 1.78(2) . ? P1 C31 1.79(3) . ? P1 C11 1.83(2) . ? P2 C41 1.76(2) . ? P2 C61 1.79(2) . ? P2 C51 1.79(2) . ? P3 C81 1.86(2) . ? P3 C71 1.87(2) . ? O1 C1 1.12(2) . ? O2 C2 1.21(2) . ? O3 C3 1.20(2) . ? O5 C5 1.22(2) . ? O6 C6 1.24(2) . ? O7 C7 1.20(2) . ? O8 C8 1.19(2) . ? C11 C16 1.29(2) . ? C11 C12 1.30(2) . ? C12 C13 1.43(2) . ? C13 C14 1.29(3) . ? C14 C15 1.30(3) . ? C15 C16 1.43(2) . ? C21 C26 1.39(2) . ? C21 C22 1.40(2) . ? C22 C23 1.34(2) . ? C23 C24 1.40(2) . ? C24 C25 1.39(2) . ? C25 C26 1.33(2) . ? C31 C36 1.37(2) . ? C31 C32 1.39(2) . ? C32 C33 1.31(2) . ? C33 C34 1.36(2) . ? C34 C35 1.38(2) . ? C35 C36 1.32(2) . ? C41 C42 1.38(2) . ? C41 C46 1.38(2) . ? C42 C43 1.41(2) . ? C43 C44 1.33(2) . ? C44 C45 1.33(2) . ? C45 C46 1.41(2) . ? C51 C56 1.36(2) . ? C51 C52 1.37(2) . ? C52 C53 1.36(2) . ? C53 C54 1.35(2) . ? C54 C55 1.35(2) . ? C55 C56 1.36(2) . ? C61 C62 1.35(2) . ? C61 C66 1.37(2) . ? C62 C63 1.42(2) . ? C63 C64 1.33(2) . ? C64 C65 1.33(2) . ? C65 C66 1.43(2) . ? C71 C72 1.481(16) . ? C71 C76 1.491(15) . ? C72 C73 1.486(16) . ? C73 C74 1.477(16) . ? C74 C75 1.477(16) . ? C75 C76 1.486(16) . ? C81 C86 1.464(16) . ? C81 C82 1.470(16) . ? C82 C83 1.469(16) . ? C83 C84 1.479(16) . ? C84 C85 1.481(16) . ? C85 C86 1.496(16) . ? O90 C90 1.26(2) . ? O91 C92 1.37(3) . ? O91 C91 1.53(3) . ? O92 C92 1.16(3) . ? C90 C91 1.49(3) . ? C91 C97 1.52(3) . ? C91 C95 1.53(3) . ? C92 C93 1.49(3) . ? C93 C96 1.47(3) . ? C93 C94 1.52(3) . ? C93 C97 1.57(3) . ? C94 C95 1.55(3) . ? C97 C99 1.47(3) . ? C97 C98 1.56(3) . ? C100 Cl11 1.74(3) . ? C100 Cl13 1.74(3) . ? C100 Cl12 1.75(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 C3 Re1 C2 92.3(10) . . ? C3 Re1 C1 88.5(10) . . ? C2 Re1 C1 89.7(9) . . ? C3 Re1 P3 171.9(7) . . ? C2 Re1 P3 95.4(7) . . ? C1 Re1 P3 88.8(7) . . ? C3 Re1 S1 95.9(7) . . ? C2 Re1 S1 87.1(7) . . ? C1 Re1 S1 174.7(7) . . ? P3 Re1 S1 87.2(2) . . ? C3 Re1 Au1 71.7(7) . . ? C2 Re1 Au1 156.2(7) . . ? C1 Re1 Au1 72.7(7) . . ? P3 Re1 Au1 100.18(14) . . ? S1 Re1 Au1 111.47(14) . . ? C3 Re1 Ag1 79.0(7) . . ? C2 Re1 Ag1 140.7(7) . . ? C1 Re1 Ag1 127.8(7) . . ? P3 Re1 Ag1 96.64(17) . . ? S1 Re1 Ag1 56.31(14) . . ? Au1 Re1 Ag1 55.16(4) . . ? C3 Re1 Re2 123.9(7) . . ? C2 Re1 Re2 143.6(7) . . ? C1 Re1 Re2 91.9(6) . . ? P3 Re1 Re2 48.39(15) . . ? S1 Re1 Re2 88.19(13) . . ? Au1 Re1 Re2 55.32(3) . . ? Ag1 Re1 Re2 57.62(4) . . ? C5 Re2 C7 94.6(10) . . ? C5 Re2 C6 89.8(11) . . ? C7 Re2 C6 90.1(10) . . ? C5 Re2 C8 83.6(10) . . ? C7 Re2 C8 91.8(9) . . ? C6 Re2 C8 173.2(9) . . ? C5 Re2 P3 91.9(8) . . ? C7 Re2 P3 173.4(7) . . ? C6 Re2 P3 90.4(7) . . ? C8 Re2 P3 88.4(6) . . ? C5 Re2 Au1 154.1(8) . . ? C7 Re2 Au1 74.6(7) . . ? C6 Re2 Au1 67.1(7) . . ? C8 Re2 Au1 119.7(6) . . ? P3 Re2 Au1 99.53(15) . . ? C5 Re2 Ag1 148.1(8) . . ? C7 Re2 Ag1 80.0(6) . . ? C6 Re2 Ag1 121.4(7) . . ? C8 Re2 Ag1 65.3(6) . . ? P3 Re2 Ag1 94.05(14) . . ? Au1 Re2 Ag1 54.52(4) . . ? C5 Re2 Re1 139.4(8) . . ? C7 Re2 Re1 125.9(7) . . ? C6 Re2 Re1 89.0(7) . . ? C8 Re2 Re1 95.2(6) . . ? P3 Re2 Re1 47.41(15) . . ? Au1 Re2 Re1 55.63(3) . . ? Ag1 Re2 Re1 55.58(4) . . ? P1 Au1 Ag1 132.40(17) . . ? P1 Au1 Re2 147.22(15) . . ? Ag1 Au1 Re2 65.10(4) . . ? P1 Au1 Re1 140.87(16) . . ? Ag1 Au1 Re1 63.26(4) . . ? Re2 Au1 Re1 69.05(3) . . ? P2 Ag1 S1 118.2(2) . . ? P2 Ag1 Au1 119.46(17) . . ? S1 Ag1 Au1 115.54(15) . . ? P2 Ag1 Re1 154.33(16) . . ? S1 Ag1 Re1 53.97(14) . . ? Au1 Ag1 Re1 61.58(4) . . ? P2 Ag1 Re2 138.01(15) . . ? S1 Ag1 Re2 92.84(13) . . ? Au1 Ag1 Re2 60.39(4) . . ? Re1 Ag1 Re2 66.80(4) . . ? C90 S1 Re1 110.1(9) . . ? C90 S1 Ag1 105.7(8) . . ? Re1 S1 Ag1 69.72(14) . . ? C21 P1 C31 106.4(10) . . ? C21 P1 C11 104.3(9) . . ? C31 P1 C11 104.7(9) . . ? C21 P1 Au1 115.9(7) . . ? C31 P1 Au1 113.1(7) . . ? C11 P1 Au1 111.5(7) . . ? C41 P2 C61 105.7(9) . . ? C41 P2 C51 103.9(9) . . ? C61 P2 C51 107.5(8) . . ? C41 P2 Ag1 116.3(7) . . ? C61 P2 Ag1 111.1(7) . . ? C51 P2 Ag1 111.8(6) . . ? C81 P3 C71 112.8(11) . . ? C81 P3 Re1 116.4(8) . . ? C71 P3 Re1 114.3(7) . . ? C81 P3 Re2 114.4(8) . . ? C71 P3 Re2 111.8(7) . . ? Re1 P3 Re2 84.2(2) . . ? O1 C1 Re1 174.9(19) . . ? O2 C2 Re1 173(2) . . ? O3 C3 Re1 172.2(19) . . ? O5 C5 Re2 173(2) . . ? O6 C6 Re2 177(2) . . ? O7 C7 Re2 169(2) . . ? O8 C8 Re2 179(2) . . ? C16 C11 C12 118(2) . . ? C16 C11 P1 124.7(17) . . ? C12 C11 P1 117.2(17) . . ? C11 C12 C13 123(2) . . ? C14 C13 C12 114(3) . . ? C13 C14 C15 126(3) . . ? C14 C15 C16 116(3) . . ? C11 C16 C15 122(2) . . ? C26 C21 C22 116(2) . . ? C26 C21 P1 126.7(16) . . ? C22 C21 P1 117.6(15) . . ? C23 C22 C21 124(2) . . ? C22 C23 C24 117(2) . . ? C25 C24 C23 121(3) . . ? C26 C25 C24 118(2) . . ? C25 C26 C21 123(2) . . ? C36 C31 C32 113(2) . . ? C36 C31 P1 123.7(18) . . ? C32 C31 P1 123.4(17) . . ? C33 C32 C31 127(2) . . ? C32 C33 C34 115(2) . . ? C33 C34 C35 123(3) . . ? C36 C35 C34 117(2) . . ? C35 C36 C31 125(2) . . ? C42 C41 C46 113(2) . . ? C42 C41 P2 123.5(16) . . ? C46 C41 P2 123.0(15) . . ? C41 C42 C43 125(2) . . ? C44 C43 C42 116(2) . . ? C43 C44 C45 125(3) . . ? C44 C45 C46 116(2) . . ? C41 C46 C45 124.3(19) . . ? C56 C51 C52 117(2) . . ? C56 C51 P2 123.4(15) . . ? C52 C51 P2 119.9(14) . . ? C53 C52 C51 121(2) . . ? C54 C53 C52 119(2) . . ? C53 C54 C55 121(2) . . ? C54 C55 C56 118(2) . . ? C55 C56 C51 123(2) . . ? C62 C61 C66 117(2) . . ? C62 C61 P2 119.5(16) . . ? C66 C61 P2 123.7(16) . . ? C61 C62 C63 122(2) . . ? C64 C63 C62 120(2) . . ? C65 C64 C63 121(3) . . ? C64 C65 C66 119(2) . . ? C61 C66 C65 121.3(19) . . ? C72 C71 C76 114.0(14) . . ? C72 C71 P3 116.0(13) . . ? C76 C71 P3 117.0(13) . . ? C71 C72 C73 115.9(15) . . ? C74 C73 C72 113.5(16) . . ? C75 C74 C73 116.0(16) . . ? C74 C75 C76 114.4(16) . . ? C75 C76 C71 112.7(15) . . ? C86 C81 C82 114.8(15) . . ? C86 C81 P3 115.1(15) . . ? C82 C81 P3 118.0(14) . . ? C83 C82 C81 114.4(17) . . ? C82 C83 C84 115.0(17) . . ? C83 C84 C85 113.1(16) . . ? C84 C85 C86 114.3(14) . . ? C81 C86 C85 115.2(15) . . ? C92 O91 C91 104.5(18) . . ? O90 C90 C91 112.7(19) . . ? O90 C90 S1 124.5(17) . . ? C91 C90 S1 122.7(19) . . ? C90 C91 C97 116(2) . . ? C90 C91 O91 109.6(17) . . ? C97 C91 O91 101.6(17) . . ? C90 C91 C95 118.7(19) . . ? C97 C91 C95 105.6(16) . . ? O91 C91 C95 102.8(19) . . ? O92 C92 O91 119(3) . . ? O92 C92 C93 133(3) . . ? O91 C92 C93 108(2) . . ? C96 C93 C92 114(2) . . ? C96 C93 C94 115.0(19) . . ? C92 C93 C94 105(2) . . ? C96 C93 C97 119(2) . . ? C92 C93 C97 98.8(18) . . ? C94 C93 C97 103.1(19) . . ? C93 C94 C95 104.0(17) . . ? C91 C95 C94 101.2(16) . . ? C99 C97 C91 116.4(18) . . ? C99 C97 C98 106(2) . . ? C91 C97 C98 114.4(19) . . ? C99 C97 C93 113.6(19) . . ? C91 C97 C93 91.8(18) . . ? C98 C97 C93 114.2(17) . . ? Cl11 C100 Cl13 110(2) . . ? Cl11 C100 Cl12 114(3) . . ? Cl13 C100 Cl12 104(2) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 22.72 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.925 _refine_diff_density_min -0.767 _refine_diff_density_rms 0.192 #==END data_9a _database_code_CSD 165360 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C65 H65 Au Cu O10 P3 Re2 S, C H Cl3' _chemical_formula_sum 'C66 H66 Au Cl3 Cu O10 P3 Re2 S' _chemical_formula_weight 1883.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 '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' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Re' 'Re' -1.0185 7.2310 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 13.227(2) _cell_length_b 18.697(3) _cell_length_c 29.532(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7303(2) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 30 _cell_measurement_theta_min 7.873 _cell_measurement_theta_max 15.037 _exptl_crystal_description 'plate' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'none' _exptl_crystal_density_diffrn 1.713 _exptl_crystal_F_000 3648 _exptl_absorpt_coefficient_mu 5.849 _exptl_absorpt_correction_type gaussian _exptl_absorpt_correction_T_min 0.128 _exptl_absorpt_correction_T_max 0.564 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 397 _diffrn_standards_decay_% 2 _diffrn_reflns_number 10878 _diffrn_reflns_av_R_equivalents 0.0358 _diffrn_reflns_av_sigmaI/netI 0.1412 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 1 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 27.50 _reflns_number_total 10579 _reflns_number_gt 6342 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w==1/[\s^2^(Fo^2^)+(0.0714P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.036(13) _refine_ls_number_reflns 10579 _refine_ls_number_parameters 784 _refine_ls_number_restraints 1345 _refine_ls_R_factor_all 0.1180 _refine_ls_R_factor_gt 0.0643 _refine_ls_wR_factor_ref 0.1513 _refine_ls_wR_factor_gt 0.1327 _refine_ls_goodness_of_fit_ref 0.927 _refine_ls_restrained_S_all 0.880 _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 0.58061(6) -1.07344(4) 0.00692(3) 0.03378(19) Uani 1 1 d U . . Cu1 Cu 0.44826(14) -0.98592(11) 0.03970(7) 0.0267(5) Uani 1 1 d U . . Re1 Re 0.63595(5) -0.98652(4) 0.08383(3) 0.02592(16) Uani 1 1 d U . . Re2 Re 0.47895(6) -1.12027(4) 0.08807(3) 0.03118(18) Uani 1 1 d U . . S1 S 0.4830(3) -0.9099(2) 0.10140(15) 0.0292(10) Uani 1 1 d U . . P1 P 0.6448(4) -1.1051(3) -0.06381(17) 0.0346(11) Uani 1 1 d U . . P2 P 0.3354(3) -0.9496(3) -0.01143(18) 0.0335(11) Uani 1 1 d U . . P3 P 0.5868(4) -1.0628(3) 0.14655(16) 0.0315(10) Uani 1 1 d U . . O1 O 0.7699(11) -0.8883(7) 0.1395(5) 0.053(4) Uani 1 1 d U . . C1 C 0.7200(14) -0.9241(10) 0.1179(7) 0.035(4) Uani 1 1 d U . . O2 O 0.8280(10) -1.0762(7) 0.0689(5) 0.057(4) Uani 1 1 d U . . C2 C 0.7521(12) -1.0421(8) 0.0736(6) 0.027(3) Uani 1 1 d U . . O3 O 0.7052(9) -0.9024(7) -0.0013(4) 0.042(3) Uani 1 1 d U . . C3 C 0.6724(13) -0.9340(9) 0.0308(6) 0.030(3) Uani 1 1 d U . . O4 O 0.3986(13) -1.2314(9) 0.1555(6) 0.082(6) Uani 1 1 d U . . C4 C 0.4268(18) -1.1918(10) 0.1313(7) 0.050(5) Uani 1 1 d U . . C5 C 0.3997(14) -1.1612(9) 0.0405(8) 0.038(4) Uani 1 1 d U . . O5 O 0.3444(12) -1.1909(7) 0.0141(5) 0.061(4) Uani 1 1 d U . . O6 O 0.6573(11) -1.2263(7) 0.0646(5) 0.053(4) Uani 1 1 d U . . C6 C 0.5932(14) -1.1851(9) 0.0730(6) 0.031(3) Uani 1 1 d U . . O7 O 0.2857(11) -1.0345(8) 0.1142(5) 0.056(4) Uani 1 1 d U . . C7 C 0.3624(14) -1.0641(10) 0.1042(6) 0.036(3) Uani 1 1 d U . . C11 C 0.6050(14) -1.0475(10) -0.1102(6) 0.048(4) Uani 1 1 d DU . . C12 C 0.5808(16) -1.0725(12) -0.1507(7) 0.088(7) Uani 1 1 d DU . . H12 H 0.5803 -1.1222 -0.1554 0.105 Uiso 1 1 calc R . . C13 C 0.5566(18) -1.0283(13) -0.1856(8) 0.099(8) Uani 1 1 d DU . . H13 H 0.5376 -1.0488 -0.2134 0.119 Uiso 1 1 calc R . . C14 C 0.559(2) -0.9557(12) -0.1822(8) 0.093(8) Uani 1 1 d DU . . H14 H 0.5484 -0.9248 -0.2069 0.111 Uiso 1 1 calc R . . C15 C 0.5772(18) -0.9324(12) -0.1389(7) 0.065(6) Uani 1 1 d DU . . H15 H 0.5748 -0.8830 -0.1331 0.078 Uiso 1 1 calc R . . C16 C 0.5989(16) -0.9775(10) -0.1040(7) 0.053(5) Uani 1 1 d DU . . H16 H 0.6097 -0.9585 -0.0749 0.063 Uiso 1 1 calc R . . C21 C 0.7804(14) -1.1035(9) -0.0679(5) 0.039(4) Uani 1 1 d DU . . C22 C 0.8360(13) -1.1402(8) -0.0366(6) 0.044(4) Uani 1 1 d DU . . H22 H 0.8024 -1.1620 -0.0122 0.053 Uiso 1 1 calc R . . C23 C 0.9410(14) -1.1464(9) -0.0395(7) 0.054(5) Uani 1 1 d DU . . H23 H 0.9772 -1.1715 -0.0172 0.065 Uiso 1 1 calc R . . C24 C 0.9911(15) -1.1153(11) -0.0755(6) 0.060(5) Uani 1 1 d DU . . H24 H 1.0612 -1.1206 -0.0793 0.072 Uiso 1 1 calc R . . C25 C 0.9343(15) -1.0761(13) -0.1057(8) 0.069(6) Uani 1 1 d DU . . H25 H 0.9675 -1.0518 -0.1293 0.083 Uiso 1 1 calc R . . C26 C 0.8294(14) -1.0711(12) -0.1027(7) 0.057(5) Uani 1 1 d DU . . H26 H 0.7928 -1.0455 -0.1246 0.068 Uiso 1 1 calc R . . C31 C 0.6125(12) -1.1969(10) -0.0811(6) 0.045(4) Uani 1 1 d DU . . C32 C 0.5216(17) -1.2225(11) -0.0692(7) 0.075(7) Uani 1 1 d DU . . H32 H 0.4775 -1.1936 -0.0522 0.090 Uiso 1 1 calc R . . C33 C 0.4926(18) -1.2887(11) -0.0810(8) 0.083(7) Uani 1 1 d DU . . H33 H 0.4279 -1.3053 -0.0731 0.100 Uiso 1 1 calc R . . C34 C 0.5552(16) -1.3308(13) -0.1039(7) 0.070(6) Uani 1 1 d DU . . H34 H 0.5365 -1.3781 -0.1107 0.083 Uiso 1 1 calc R . . C35 C 0.645(2) -1.3057(11) -0.1172(9) 0.082(7) Uani 1 1 d DU . . H35 H 0.6883 -1.3343 -0.1348 0.098 Uiso 1 1 calc R . . C36 C 0.6725(17) -1.2401(11) -0.1054(8) 0.068(6) Uani 1 1 d DU . . H36 H 0.7364 -1.2233 -0.1144 0.082 Uiso 1 1 calc R . . C41 C 0.2083(13) -0.9461(8) 0.0120(6) 0.041(4) Uani 1 1 d DU . . C42 C 0.1933(14) -0.9056(9) 0.0528(6) 0.049(5) Uani 1 1 d DU . . H42 H 0.2475 -0.8811 0.0663 0.059 Uiso 1 1 calc R . . C43 C 0.0972(14) -0.9031(10) 0.0722(7) 0.059(5) Uani 1 1 d DU . . H43 H 0.0871 -0.8753 0.0983 0.071 Uiso 1 1 calc R . . C44 C 0.0173(17) -0.9398(10) 0.0543(7) 0.065(6) Uani 1 1 d DU . . H44 H -0.0458 -0.9389 0.0689 0.078 Uiso 1 1 calc R . . C45 C 0.0296(13) -0.9779(13) 0.0151(8) 0.072(7) Uani 1 1 d DU . . H45 H -0.0256 -1.0038 0.0036 0.087 Uiso 1 1 calc R . . C46 C 0.1217(12) -0.9796(11) -0.0086(8) 0.060(6) Uani 1 1 d DU . . H46 H 0.1266 -1.0019 -0.0370 0.072 Uiso 1 1 calc R . . C51 C 0.3624(11) -0.8583(9) -0.0317(5) 0.034(3) Uani 1 1 d DU . . C52 C 0.4623(13) -0.8403(8) -0.0384(5) 0.034(4) Uani 1 1 d DU . . H52 H 0.5137 -0.8720 -0.0294 0.041 Uiso 1 1 calc R . . C53 C 0.4876(15) -0.7748(9) -0.0585(6) 0.048(5) Uani 1 1 d DU . . H53 H 0.5558 -0.7624 -0.0628 0.058 Uiso 1 1 calc R . . C54 C 0.4139(13) -0.7299(10) -0.0716(7) 0.053(5) Uani 1 1 d DU . . H54 H 0.4308 -0.6864 -0.0857 0.063 Uiso 1 1 calc R . . C55 C 0.3148(16) -0.7468(9) -0.0647(7) 0.049(5) Uani 1 1 d DU . . H55 H 0.2645 -0.7147 -0.0743 0.059 Uiso 1 1 calc R . . C56 C 0.2858(13) -0.8108(9) -0.0436(6) 0.038(4) Uani 1 1 d DU . . H56 H 0.2176 -0.8212 -0.0377 0.046 Uiso 1 1 calc R . . C61 C 0.3200(13) -0.9992(8) -0.0647(6) 0.043(4) Uani 1 1 d DU . . C62 C 0.3158(14) -1.0712(10) -0.0632(7) 0.073(6) Uani 1 1 d DU . . H62 H 0.3239 -1.0949 -0.0353 0.088 Uiso 1 1 calc R . . C63 C 0.2991(17) -1.1122(11) -0.1038(7) 0.079(7) Uani 1 1 d DU . . H63 H 0.2962 -1.1623 -0.1025 0.094 Uiso 1 1 calc R . . C64 C 0.2876(18) -1.0773(9) -0.1445(7) 0.064(6) Uani 1 1 d DU . . H64 H 0.2761 -1.1033 -0.1712 0.077 Uiso 1 1 calc R . . C65 C 0.293(2) -1.0047(11) -0.1454(7) 0.090(7) Uani 1 1 d DU . . H65 H 0.2869 -0.9804 -0.1732 0.108 Uiso 1 1 calc R . . C66 C 0.308(2) -0.9651(10) -0.1045(7) 0.081(7) Uani 1 1 d DU . . H66 H 0.3087 -0.9148 -0.1054 0.097 Uiso 1 1 calc R . . C71 C 0.6867(13) -1.1234(9) 0.1689(7) 0.047(4) Uani 1 1 d DU . . H71 H 0.7184 -1.1408 0.1406 0.056 Uiso 1 1 calc R . . C72 C 0.7756(12) -1.0881(9) 0.1925(7) 0.053(5) Uani 1 1 d DU . . H72A H 0.7999 -1.0485 0.1738 0.063 Uiso 1 1 calc R . . H72B H 0.7526 -1.0681 0.2214 0.063 Uiso 1 1 calc R . . C73 C 0.8621(13) -1.1390(10) 0.2013(8) 0.067(6) Uani 1 1 d DU . . H73A H 0.9120 -1.1155 0.2208 0.081 Uiso 1 1 calc R . . H73B H 0.8952 -1.1506 0.1726 0.081 Uiso 1 1 calc R . . C74 C 0.8267(15) -1.2083(10) 0.2240(8) 0.073(6) Uani 1 1 d DU . . H74A H 0.8835 -1.2418 0.2250 0.088 Uiso 1 1 calc R . . H74B H 0.8076 -1.1975 0.2554 0.088 Uiso 1 1 calc R . . C75 C 0.7385(14) -1.2443(9) 0.2009(8) 0.067(6) Uani 1 1 d DU . . H75A H 0.7137 -1.2831 0.2203 0.081 Uiso 1 1 calc R . . H75B H 0.7619 -1.2656 0.1725 0.081 Uiso 1 1 calc R . . C76 C 0.6521(13) -1.1936(8) 0.1909(7) 0.051(5) Uani 1 1 d DU . . H76A H 0.6166 -1.1827 0.2192 0.061 Uiso 1 1 calc R . . H76B H 0.6041 -1.2175 0.1706 0.061 Uiso 1 1 calc R . . C81 C 0.5287(16) -1.0206(12) 0.1984(7) 0.072(6) Uani 1 1 d DU . . H81 H 0.5607 -1.0542 0.2200 0.087 Uiso 1 1 calc R . . C82 C 0.5764(16) -0.9592(10) 0.2166(6) 0.063(5) Uani 1 1 d DU . . H82A H 0.5716 -0.9211 0.1939 0.076 Uiso 1 1 calc R . . H82B H 0.6483 -0.9704 0.2202 0.076 Uiso 1 1 calc R . . C83 C 0.541(2) -0.9310(14) 0.2583(7) 0.109(8) Uani 1 1 d DU . . H83A H 0.5960 -0.9356 0.2804 0.131 Uiso 1 1 calc R . . H83B H 0.5292 -0.8797 0.2540 0.131 Uiso 1 1 calc R . . C84 C 0.4543(19) -0.9605(16) 0.2774(8) 0.125(10) Uani 1 1 d DU . . H84A H 0.4738 -0.9805 0.3068 0.150 Uiso 1 1 calc R . . H84B H 0.4079 -0.9208 0.2836 0.150 Uiso 1 1 calc R . . C85 C 0.3987(18) -1.0128(16) 0.2550(7) 0.105(8) Uani 1 1 d DU . . H85A H 0.3294 -0.9950 0.2518 0.126 Uiso 1 1 calc R . . H85B H 0.3957 -1.0548 0.2748 0.126 Uiso 1 1 calc R . . C86 C 0.4309(17) -1.0361(17) 0.2120(8) 0.120(9) Uani 1 1 d DU . . H86A H 0.4226 -1.0882 0.2109 0.143 Uiso 1 1 calc R . . H86B H 0.3847 -1.0158 0.1895 0.143 Uiso 1 1 calc R . . O90 O 0.5823(11) -0.8068(7) 0.0617(5) 0.048(4) Uani 1 1 d U . . C90 C 0.5073(14) -0.8234(9) 0.0808(6) 0.037(4) Uani 1 1 d U . . O91 O 0.3384(9) -0.7912(7) 0.1107(5) 0.041(3) Uani 1 1 d U . . C91 C 0.4342(14) -0.7632(8) 0.0951(6) 0.030(3) Uani 1 1 d U . . C92 C 0.2934(17) -0.7384(13) 0.1329(9) 0.055(5) Uani 1 1 d U . . O92 O 0.2120(11) -0.7431(8) 0.1496(6) 0.074(5) Uani 1 1 d U . . C93 C 0.3640(16) -0.6778(11) 0.1341(7) 0.044(3) Uani 1 1 d U . . C94 C 0.3596(17) -0.6489(10) 0.0835(7) 0.056(5) Uani 1 1 d U . . H94A H 0.4000 -0.6053 0.0800 0.067 Uiso 1 1 calc R . . H94B H 0.2898 -0.6389 0.0743 0.067 Uiso 1 1 calc R . . C95 C 0.4063(18) -0.7133(10) 0.0546(7) 0.051(5) Uani 1 1 d U . . H95A H 0.3563 -0.7351 0.0343 0.061 Uiso 1 1 calc R . . H95B H 0.4659 -0.6986 0.0372 0.061 Uiso 1 1 calc R . . C96 C 0.3470(17) -0.6173(11) 0.1673(6) 0.052(5) Uani 1 1 d U . . H96A H 0.3990 -0.5813 0.1633 0.078 Uiso 1 1 calc R . . H96B H 0.3498 -0.6358 0.1980 0.078 Uiso 1 1 calc R . . H96C H 0.2811 -0.5961 0.1619 0.078 Uiso 1 1 calc R . . C97 C 0.4648(14) -0.7138(8) 0.1339(6) 0.033(3) Uani 1 1 d DU . . C98 C 0.4821(17) -0.7546(10) 0.1787(6) 0.051(5) Uani 1 1 d DU . . H98A H 0.5469 -0.7788 0.1776 0.076 Uiso 1 1 calc R . . H98B H 0.4287 -0.7896 0.1828 0.076 Uiso 1 1 calc R . . H98C H 0.4815 -0.7211 0.2038 0.076 Uiso 1 1 calc R . . C99 C 0.5620(13) -0.6680(8) 0.1249(7) 0.041(5) Uani 1 1 d DU . . H99A H 0.6211 -0.6987 0.1257 0.062 Uiso 1 1 calc R . . H99B H 0.5681 -0.6315 0.1481 0.062 Uiso 1 1 calc R . . H99C H 0.5571 -0.6454 0.0954 0.062 Uiso 1 1 calc R . . C100 C 0.1122(11) -0.9694(7) 0.1824(8) 0.074(5) Uani 1 1 d DU . . H100 H 0.1418 -0.9729 0.1517 0.089 Uiso 1 1 calc R . . Cl11 Cl -0.0197(5) -0.9521(4) 0.1798(2) 0.097(3) Uani 1 1 d DU . . Cl12 Cl 0.1316(5) -1.0491(4) 0.2134(3) 0.089(2) Uani 1 1 d DU . . Cl13 Cl 0.1688(7) -0.8993(4) 0.2139(5) 0.167(5) Uani 1 1 d DU . . 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 0.0415(4) 0.0307(4) 0.0292(4) -0.0030(4) 0.0010(4) 0.0014(4) Cu1 0.0272(10) 0.0248(9) 0.0280(11) 0.0026(10) -0.0028(9) 0.0048(10) Re1 0.0279(3) 0.0245(3) 0.0254(4) 0.0006(4) -0.0006(3) 0.0016(3) Re2 0.0343(4) 0.0274(3) 0.0318(4) 0.0039(4) -0.0014(4) -0.0022(3) S1 0.031(2) 0.0256(19) 0.030(2) -0.0014(18) 0.000(2) 0.0051(19) P1 0.043(3) 0.032(2) 0.029(2) -0.005(2) 0.000(2) 0.003(2) P2 0.034(2) 0.032(2) 0.034(3) -0.003(2) -0.004(2) 0.002(2) P3 0.038(2) 0.031(2) 0.025(2) -0.0017(19) -0.002(2) 0.001(2) O1 0.065(9) 0.035(7) 0.058(10) 0.005(7) -0.030(8) -0.004(7) C1 0.041(7) 0.021(7) 0.041(9) 0.007(6) -0.015(8) 0.002(6) O2 0.051(7) 0.042(8) 0.078(11) 0.017(9) 0.029(8) 0.015(6) C2 0.033(5) 0.025(6) 0.043(9) 0.011(6) 0.005(5) -0.006(4) O3 0.053(8) 0.041(7) 0.032(7) 0.003(6) 0.004(7) -0.003(7) C3 0.036(7) 0.020(7) 0.034(7) 0.005(6) -0.002(6) 0.005(6) O4 0.091(13) 0.080(11) 0.076(12) 0.043(9) 0.012(11) -0.023(11) C4 0.073(13) 0.031(8) 0.047(10) 0.002(7) 0.014(9) -0.014(7) C5 0.033(8) 0.020(6) 0.063(9) 0.000(7) -0.018(7) 0.001(6) O5 0.082(11) 0.047(8) 0.053(10) -0.017(8) -0.011(8) -0.021(8) O6 0.073(10) 0.044(8) 0.044(9) -0.007(7) -0.008(8) 0.033(7) C6 0.039(7) 0.031(6) 0.025(8) 0.006(5) -0.009(7) 0.000(6) O7 0.046(7) 0.063(10) 0.060(10) -0.001(9) 0.012(8) 0.006(7) C7 0.033(6) 0.035(8) 0.039(9) 0.002(7) 0.005(6) -0.012(6) C11 0.063(11) 0.049(7) 0.031(6) 0.004(7) 0.009(8) 0.009(10) C12 0.156(19) 0.065(11) 0.042(10) -0.006(8) -0.027(14) 0.039(17) C13 0.150(19) 0.082(12) 0.066(11) 0.002(10) -0.067(15) 0.039(18) C14 0.139(18) 0.081(11) 0.059(10) 0.029(12) -0.042(15) 0.010(18) C15 0.084(14) 0.059(10) 0.053(11) 0.018(8) -0.007(13) 0.013(14) C16 0.072(13) 0.049(8) 0.037(9) 0.009(7) 0.000(11) 0.001(12) C21 0.048(6) 0.033(10) 0.036(10) -0.006(8) 0.004(6) -0.007(7) C22 0.047(7) 0.042(11) 0.044(11) -0.004(8) -0.006(8) -0.001(9) C23 0.050(8) 0.052(11) 0.061(12) -0.005(10) -0.011(9) 0.001(10) C24 0.037(9) 0.081(14) 0.062(13) -0.023(11) -0.003(8) -0.006(10) C25 0.056(9) 0.086(15) 0.064(13) 0.013(11) 0.011(10) -0.017(12) C26 0.052(8) 0.071(13) 0.048(11) 0.013(10) 0.004(9) -0.004(11) C31 0.060(10) 0.034(6) 0.040(11) -0.015(7) -0.013(10) -0.008(7) C32 0.086(13) 0.066(11) 0.073(15) -0.028(12) 0.013(13) -0.034(10) C33 0.094(15) 0.071(12) 0.085(16) -0.033(13) 0.009(14) -0.040(10) C34 0.097(15) 0.050(11) 0.062(15) -0.001(10) -0.030(13) 0.006(10) C35 0.085(14) 0.063(12) 0.097(17) -0.045(13) -0.015(14) 0.020(12) C36 0.064(11) 0.065(11) 0.076(15) -0.044(11) -0.021(10) 0.006(10) C41 0.031(5) 0.031(9) 0.061(11) -0.010(8) -0.004(6) -0.001(6) C42 0.048(8) 0.050(11) 0.048(11) -0.012(9) 0.006(8) -0.004(10) C43 0.047(9) 0.063(12) 0.068(13) -0.016(11) 0.010(9) 0.002(10) C44 0.054(10) 0.055(13) 0.087(15) -0.023(11) 0.017(11) -0.009(11) C45 0.031(8) 0.091(15) 0.095(16) -0.034(13) 0.008(10) -0.013(11) C46 0.030(7) 0.065(12) 0.086(14) -0.035(12) 0.002(8) -0.013(10) C51 0.047(7) 0.031(6) 0.023(9) -0.001(6) -0.012(8) 0.001(6) C52 0.040(7) 0.023(7) 0.039(10) -0.009(7) -0.006(9) 0.004(6) C53 0.050(9) 0.038(9) 0.057(13) 0.003(9) -0.006(11) -0.007(8) C54 0.072(10) 0.027(8) 0.060(13) 0.008(9) -0.002(12) -0.006(8) C55 0.064(9) 0.029(8) 0.054(13) 0.003(9) -0.019(11) 0.007(9) C56 0.039(8) 0.031(8) 0.045(12) 0.000(8) -0.018(9) -0.006(7) C61 0.060(10) 0.040(7) 0.039(6) -0.014(6) -0.025(7) 0.031(9) C62 0.135(17) 0.038(7) 0.048(10) -0.008(7) -0.028(14) 0.032(14) C63 0.131(17) 0.039(9) 0.067(12) -0.020(7) -0.050(15) 0.033(14) C64 0.102(15) 0.045(9) 0.045(9) -0.026(9) -0.026(13) 0.027(13) C65 0.18(2) 0.048(9) 0.045(9) -0.014(9) -0.048(15) -0.028(16) C66 0.167(19) 0.026(8) 0.049(8) -0.004(7) -0.053(15) 0.008(14) C71 0.058(9) 0.045(9) 0.038(10) 0.017(8) -0.016(8) -0.004(7) C72 0.061(10) 0.059(11) 0.038(11) 0.013(10) -0.013(9) -0.022(8) C73 0.058(11) 0.091(14) 0.053(13) -0.015(12) -0.021(11) -0.002(9) C74 0.076(13) 0.086(13) 0.058(15) 0.001(12) -0.031(12) 0.016(11) C75 0.089(14) 0.054(11) 0.060(14) 0.020(12) -0.039(12) 0.005(9) C76 0.058(11) 0.041(9) 0.054(13) 0.020(9) -0.016(11) -0.012(8) C81 0.107(13) 0.075(12) 0.035(8) -0.016(8) 0.031(9) -0.002(10) C82 0.114(15) 0.054(11) 0.023(9) -0.011(8) 0.006(10) 0.026(11) C83 0.19(2) 0.104(17) 0.038(12) -0.026(11) 0.051(14) -0.008(16) C84 0.089(18) 0.21(2) 0.078(16) -0.063(15) 0.026(12) 0.014(16) C85 0.101(16) 0.17(2) 0.040(12) -0.026(15) 0.027(11) 0.016(15) C86 0.106(15) 0.19(2) 0.060(14) -0.043(15) 0.043(12) -0.018(15) O90 0.058(8) 0.044(7) 0.043(8) -0.011(7) 0.021(7) -0.007(7) C90 0.051(9) 0.031(5) 0.027(10) -0.007(6) 0.018(8) 0.000(6) O91 0.027(6) 0.044(7) 0.052(9) -0.002(6) -0.004(5) 0.010(5) C91 0.046(7) 0.013(5) 0.031(7) 0.001(5) -0.002(7) -0.006(5) C92 0.042(8) 0.053(9) 0.070(14) -0.005(9) 0.004(9) 0.013(7) O92 0.052(8) 0.053(9) 0.116(16) -0.031(11) 0.023(9) 0.012(7) C93 0.054(7) 0.040(8) 0.039(8) 0.001(7) 0.005(9) 0.019(6) C94 0.085(13) 0.049(9) 0.034(8) 0.000(7) -0.010(10) 0.036(9) C95 0.082(14) 0.043(9) 0.027(7) -0.001(6) -0.008(8) 0.014(9) C96 0.073(14) 0.052(10) 0.030(9) 0.002(8) 0.020(11) 0.019(10) C97 0.045(7) 0.020(7) 0.034(8) -0.005(6) -0.011(8) 0.008(6) C98 0.077(14) 0.034(10) 0.041(9) 0.003(8) -0.018(11) 0.007(11) C99 0.056(9) 0.035(8) 0.053(12) -0.026(8) -0.001(10) 0.004(7) C100 0.053(9) 0.105(13) 0.066(17) 0.005(10) 0.006(12) 0.015(13) Cl11 0.062(4) 0.151(7) 0.079(5) 0.026(5) -0.004(4) 0.007(5) Cl12 0.084(4) 0.081(4) 0.100(6) -0.005(4) -0.007(5) 0.001(4) Cl13 0.125(7) 0.082(5) 0.294(16) -0.003(8) -0.067(9) -0.026(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P1 2.331(5) . ? Au1 Cu1 2.584(2) . ? Au1 Re2 2.8842(11) . ? Au1 Re1 2.8873(11) . ? Cu1 P2 2.229(5) . ? Cu1 S1 2.357(5) . ? Cu1 Re1 2.804(2) . ? Cu1 Re2 2.918(2) . ? Re1 C2 1.879(16) . ? Re1 C1 1.900(19) . ? Re1 C3 1.910(18) . ? Re1 P3 2.427(5) . ? Re1 S1 2.533(4) . ? Re1 Re2 3.2530(10) . ? Re2 C5 1.91(2) . ? Re2 C7 1.93(2) . ? Re2 C4 1.97(2) . ? Re2 C6 1.988(18) . ? Re2 P3 2.485(5) . ? S1 C90 1.757(18) . ? P1 C21 1.80(2) . ? P1 C11 1.82(2) . ? P1 C31 1.841(18) . ? P2 C41 1.819(19) . ? P2 C61 1.837(19) . ? P2 C51 1.844(18) . ? P3 C71 1.861(17) . ? P3 C81 1.888(17) . ? O1 C1 1.14(2) . ? O2 C2 1.197(18) . ? O3 C3 1.198(19) . ? O4 C4 1.09(2) . ? C5 O5 1.21(2) . ? O6 C6 1.17(2) . ? O7 C7 1.19(2) . ? C11 C12 1.32(2) . ? C11 C16 1.324(19) . ? C12 C13 1.36(2) . ? C13 C14 1.36(2) . ? C14 C15 1.37(2) . ? C15 C16 1.36(2) . ? C21 C26 1.357(18) . ? C21 C22 1.366(18) . ? C22 C23 1.40(2) . ? C23 C24 1.38(2) . ? C24 C25 1.38(2) . ? C25 C26 1.39(2) . ? C31 C36 1.34(2) . ? C31 C32 1.34(2) . ? C32 C33 1.34(2) . ? C33 C34 1.33(2) . ? C34 C35 1.34(2) . ? C35 C36 1.33(2) . ? C41 C42 1.439(18) . ? C41 C46 1.440(17) . ? C42 C43 1.39(2) . ? C43 C44 1.37(2) . ? C44 C45 1.37(2) . ? C45 C46 1.41(2) . ? C51 C52 1.378(17) . ? C51 C56 1.392(17) . ? C52 C53 1.402(19) . ? C53 C54 1.344(19) . ? C54 C55 1.365(19) . ? C55 C56 1.403(19) . ? C61 C62 1.347(19) . ? C61 C66 1.349(19) . ? C62 C63 1.44(2) . ? C63 C64 1.38(2) . ? C64 C65 1.36(2) . ? C65 C66 1.43(2) . ? C71 C72 1.517(14) . ? C71 C76 1.534(14) . ? C72 C73 1.511(15) . ? C73 C74 1.531(15) . ? C74 C75 1.511(15) . ? C75 C76 1.513(15) . ? C81 C86 1.385(14) . ? C81 C82 1.414(14) . ? C82 C83 1.419(14) . ? C83 C84 1.395(14) . ? C84 C85 1.391(14) . ? C85 C86 1.408(14) . ? O90 C90 1.18(2) . ? C90 C91 1.54(2) . ? O91 C92 1.33(2) . ? O91 C91 1.45(2) . ? C91 C97 1.53(2) . ? C91 C95 1.56(2) . ? C92 O92 1.19(2) . ? C92 C93 1.47(3) . ? C93 C97 1.49(3) . ? C93 C96 1.51(3) . ? C93 C94 1.59(3) . ? C94 C95 1.60(2) . ? C97 C98 1.545(18) . ? C97 C99 1.567(18) . ? C100 Cl12 1.767(15) . ? C100 Cl13 1.774(15) . ? C100 Cl11 1.775(14) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Au1 Cu1 137.99(14) . . ? P1 Au1 Re2 146.86(13) . . ? Cu1 Au1 Re2 64.23(5) . . ? P1 Au1 Re1 139.07(13) . . ? Cu1 Au1 Re1 61.35(5) . . ? Re2 Au1 Re1 68.62(3) . . ? P2 Cu1 S1 118.06(18) . . ? P2 Cu1 Au1 113.13(16) . . ? S1 Cu1 Au1 122.67(13) . . ? P2 Cu1 Re1 155.37(16) . . ? S1 Cu1 Re1 58.03(12) . . ? Au1 Cu1 Re1 64.65(5) . . ? P2 Cu1 Re2 133.38(15) . . ? S1 Cu1 Re2 96.54(12) . . ? Au1 Cu1 Re2 62.88(5) . . ? Re1 Cu1 Re2 69.26(5) . . ? C2 Re1 C1 86.9(7) . . ? C2 Re1 C3 87.0(7) . . ? C1 Re1 C3 88.3(8) . . ? C2 Re1 P3 90.9(5) . . ? C1 Re1 P3 96.5(6) . . ? C3 Re1 P3 174.6(5) . . ? C2 Re1 S1 177.1(6) . . ? C1 Re1 S1 90.7(6) . . ? C3 Re1 S1 94.5(5) . . ? P3 Re1 S1 87.84(16) . . ? C2 Re1 Cu1 130.7(5) . . ? C1 Re1 Cu1 139.6(5) . . ? C3 Re1 Cu1 80.8(5) . . ? P3 Re1 Cu1 96.90(13) . . ? S1 Re1 Cu1 52.10(11) . . ? C2 Re1 Au1 76.7(5) . . ? C1 Re1 Au1 155.6(6) . . ? C3 Re1 Au1 73.1(5) . . ? P3 Re1 Au1 101.64(11) . . ? S1 Re1 Au1 106.09(11) . . ? Cu1 Re1 Au1 53.99(5) . . ? C2 Re1 Re2 95.9(4) . . ? C1 Re1 Re2 145.6(6) . . ? C3 Re1 Re2 126.0(5) . . ? P3 Re1 Re2 49.29(11) . . ? S1 Re1 Re2 85.25(10) . . ? Cu1 Re1 Re2 57.03(5) . . ? Au1 Re1 Re2 55.65(2) . . ? C5 Re2 C7 87.8(8) . . ? C5 Re2 C4 90.7(9) . . ? C7 Re2 C4 86.0(8) . . ? C5 Re2 C6 90.5(7) . . ? C7 Re2 C6 175.4(7) . . ? C4 Re2 C6 89.9(8) . . ? C5 Re2 P3 176.7(6) . . ? C7 Re2 P3 93.0(6) . . ? C4 Re2 P3 92.5(7) . . ? C6 Re2 P3 89.0(5) . . ? C5 Re2 Au1 76.5(6) . . ? C7 Re2 Au1 114.4(5) . . ? C4 Re2 Au1 155.0(6) . . ? C6 Re2 Au1 69.2(5) . . ? P3 Re2 Au1 100.29(12) . . ? C5 Re2 Cu1 84.8(5) . . ? C7 Re2 Cu1 62.6(5) . . ? C4 Re2 Cu1 148.4(7) . . ? C6 Re2 Cu1 121.4(5) . . ? P3 Re2 Cu1 92.75(12) . . ? Au1 Re2 Cu1 52.90(4) . . ? C5 Re2 Re1 129.0(6) . . ? C7 Re2 Re1 95.8(5) . . ? C4 Re2 Re1 140.2(7) . . ? C6 Re2 Re1 88.6(5) . . ? P3 Re2 Re1 47.76(11) . . ? Au1 Re2 Re1 55.74(2) . . ? Cu1 Re2 Re1 53.71(4) . . ? C90 S1 Cu1 108.8(6) . . ? C90 S1 Re1 107.6(6) . . ? Cu1 S1 Re1 69.86(12) . . ? C21 P1 C11 103.2(8) . . ? C21 P1 C31 103.2(8) . . ? C11 P1 C31 106.0(8) . . ? C21 P1 Au1 114.8(6) . . ? C11 P1 Au1 114.8(6) . . ? C31 P1 Au1 113.6(6) . . ? C41 P2 C61 103.9(8) . . ? C41 P2 C51 105.6(7) . . ? C61 P2 C51 102.2(7) . . ? C41 P2 Cu1 111.9(6) . . ? C61 P2 Cu1 120.0(5) . . ? C51 P2 Cu1 111.8(5) . . ? C71 P3 C81 104.8(11) . . ? C71 P3 Re1 116.0(6) . . ? C81 P3 Re1 118.9(8) . . ? C71 P3 Re2 113.0(6) . . ? C81 P3 Re2 120.7(7) . . ? Re1 P3 Re2 82.95(15) . . ? O1 C1 Re1 177.7(17) . . ? O2 C2 Re1 177.0(17) . . ? O3 C3 Re1 173.4(15) . . ? O4 C4 Re2 179(2) . . ? O5 C5 Re2 173.0(18) . . ? O6 C6 Re2 176.5(15) . . ? O7 C7 Re2 174.5(15) . . ? C12 C11 C16 117(2) . . ? C12 C11 P1 122.7(16) . . ? C16 C11 P1 119.8(15) . . ? C11 C12 C13 122(2) . . ? C12 C13 C14 123(2) . . ? C13 C14 C15 113(2) . . ? C16 C15 C14 123(2) . . ? C11 C16 C15 121(2) . . ? C26 C21 C22 118.6(19) . . ? C26 C21 P1 122.3(14) . . ? C22 C21 P1 118.9(13) . . ? C21 C22 C23 122.4(19) . . ? C24 C23 C22 119.3(19) . . ? C25 C24 C23 117(2) . . ? C24 C25 C26 123(2) . . ? C21 C26 C25 119.6(19) . . ? C36 C31 C32 117(2) . . ? C36 C31 P1 125.0(14) . . ? C32 C31 P1 117.9(14) . . ? C31 C32 C33 121(2) . . ? C34 C33 C32 120(2) . . ? C33 C34 C35 120(2) . . ? C36 C35 C34 120(2) . . ? C35 C36 C31 122(2) . . ? C42 C41 C46 118.2(18) . . ? C42 C41 P2 117.7(12) . . ? C46 C41 P2 124.0(13) . . ? C43 C42 C41 119.1(17) . . ? C44 C43 C42 122.0(19) . . ? C43 C44 C45 120(2) . . ? C44 C45 C46 122.3(19) . . ? C45 C46 C41 118.0(17) . . ? C52 C51 C56 120.4(17) . . ? C52 C51 P2 117.3(12) . . ? C56 C51 P2 122.1(12) . . ? C51 C52 C53 120.2(16) . . ? C54 C53 C52 119.7(17) . . ? C53 C54 C55 120.6(19) . . ? C54 C55 C56 121.8(17) . . ? C51 C56 C55 117.2(15) . . ? C62 C61 C66 119.8(19) . . ? C62 C61 P2 118.7(14) . . ? C66 C61 P2 121.4(12) . . ? C61 C62 C63 120.7(18) . . ? C64 C63 C62 119.5(17) . . ? C65 C64 C63 119(2) . . ? C64 C65 C66 120.4(19) . . ? C61 C66 C65 120.5(16) . . ? C72 C71 C76 114.2(12) . . ? C72 C71 P3 116.6(11) . . ? C76 C71 P3 117.4(11) . . ? C73 C72 C71 113.1(13) . . ? C72 C73 C74 112.1(13) . . ? C75 C74 C73 114.5(14) . . ? C74 C75 C76 113.1(13) . . ? C75 C76 C71 113.2(13) . . ? C86 C81 C82 118.5(15) . . ? C86 C81 P3 121.9(13) . . ? C82 C81 P3 117.7(12) . . ? C81 C82 C83 119.0(13) . . ? C84 C83 C82 118.3(14) . . ? C85 C84 C83 121.4(14) . . ? C84 C85 C86 119.2(14) . . ? C81 C86 C85 118.6(14) . . ? O90 C90 C91 117.7(16) . . ? O90 C90 S1 124.1(15) . . ? C91 C90 S1 117.4(12) . . ? C92 O91 C91 106.3(15) . . ? O91 C91 C97 102.4(14) . . ? O91 C91 C90 111.9(13) . . ? C97 C91 C90 118.9(15) . . ? O91 C91 C95 104.6(15) . . ? C97 C91 C95 106.0(12) . . ? C90 C91 C95 111.9(15) . . ? O92 C92 O91 124(2) . . ? O92 C92 C93 129(2) . . ? O91 C92 C93 107.5(18) . . ? C92 C93 C97 102.8(15) . . ? C92 C93 C96 119.7(19) . . ? C97 C93 C96 118.2(18) . . ? C92 C93 C94 102.5(19) . . ? C97 C93 C94 100.5(16) . . ? C96 C93 C94 110.5(15) . . ? C93 C94 C95 103.4(14) . . ? C91 C95 C94 97.6(14) . . ? C93 C97 C91 92.3(15) . . ? C93 C97 C98 110.6(15) . . ? C91 C97 C98 112.4(13) . . ? C93 C97 C99 119.2(13) . . ? C91 C97 C99 115.0(14) . . ? C98 C97 C99 107.0(16) . . ? Cl12 C100 Cl13 106.9(10) . . ? Cl12 C100 Cl11 108.6(10) . . ? Cl13 C100 Cl11 107.6(10) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.975 _refine_diff_density_min -1.385 _refine_diff_density_rms 0.251 #END of CIF