# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 186/1668 data_bonitos _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H32 Au2 F10 N2 P2' _chemical_formula_weight 1258.61 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 '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 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.3178(18) _cell_length_b 16.640(4) _cell_length_c 25.407(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.651(14) _cell_angle_gamma 90.00 _cell_volume 4361.7(15) _cell_formula_units_Z 4 _cell_measurement_temperature 143(2) _cell_measurement_reflns_used 52 _cell_measurement_theta_min 3 _cell_measurement_theta_max 25 _exptl_crystal_description tablet _exptl_crystal_colour colourless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.917 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2400 _exptl_absorpt_coefficient_mu 6.871 _exptl_absorpt_correction_type psi-scans _exptl_absorpt_correction_T_min 0.586 _exptl_absorpt_correction_T_max 0.874 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 143(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 'siemens P4' _diffrn_measurement_method /w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 247 _diffrn_standards_decay_% 2.5 _diffrn_reflns_number 11090 _diffrn_reflns_av_R_equivalents 0.0408 _diffrn_reflns_av_sigmaI/netI 0.0652 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 3.09 _diffrn_reflns_theta_max 25.04 _reflns_number_total 7698 _reflns_number_gt 5310 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Stoe DIF4' _computing_cell_refinement 'Stoe DIF4' _computing_data_reduction 'Stoe REDU4' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'siemens XP' _computing_publication_material 'SHELXL-93' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The hexane of solvation is badly resolved. ; _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^)+(0.0407P)^2^+14.5964P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary Patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7698 _refine_ls_number_parameters 559 _refine_ls_number_restraints 98 _refine_ls_R_factor_all 0.0824 _refine_ls_R_factor_gt 0.0488 _refine_ls_wR_factor_ref 0.1141 _refine_ls_wR_factor_gt 0.0975 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.006 _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 0.56336(4) 0.43907(3) 0.368058(13) 0.03636(12) Uani 1 1 d . . . Au2 Au 0.33408(4) 0.05615(3) 0.335085(15) 0.03968(13) Uani 1 1 d . . . P1 P 0.5098(2) 0.44858(16) 0.28164(9) 0.0311(5) Uani 1 1 d . . . P2 P 0.4804(2) 0.14996(16) 0.30913(10) 0.0366(6) Uani 1 1 d . . . N1 N 0.3715(7) 0.3977(5) 0.2684(3) 0.0352(19) Uani 1 1 d . . . H1 H 0.3424 0.3923 0.2359 0.042 Uiso 1 1 calc R . . N2 N 0.4342(7) 0.2452(5) 0.3017(3) 0.038(2) Uani 1 1 d . . . H2 H 0.4731 0.2719 0.2765 0.045 Uiso 1 1 calc R . . C1 C 0.3039(9) 0.3639(6) 0.3113(3) 0.036(2) Uani 1 1 d D . . C2 C 0.3411(8) 0.2888(7) 0.3303(3) 0.041(3) Uani 1 1 d D . . C3 C 0.2822(9) 0.2576(7) 0.3755(3) 0.044(3) Uani 1 1 d D . . H3 H 0.3086 0.2070 0.3892 0.052 Uiso 1 1 calc R . . C4 C 0.1843(11) 0.3014(9) 0.4001(4) 0.060(4) Uani 1 1 d D . . C5 C 0.1434(11) 0.3728(8) 0.3802(5) 0.058(3) Uani 1 1 d D . . H5 H 0.0735 0.4007 0.3959 0.070 Uiso 1 1 calc R . . C6 C 0.2047(11) 0.4048(7) 0.3366(4) 0.054(3) Uani 1 1 d D . . H6 H 0.1782 0.4558 0.3236 0.064 Uiso 1 1 calc R . . C7 C 0.1218(13) 0.2699(10) 0.4511(5) 0.087(5) Uani 1 1 d D . . C11 C 0.6187(8) 0.4260(5) 0.4456(3) 0.037(2) Uani 1 1 d D . . C12 C 0.5355(9) 0.4048(5) 0.4849(3) 0.043(3) Uani 1 1 d D . . C13 C 0.5698(9) 0.3977(6) 0.5370(3) 0.044(3) Uani 1 1 d D . . C14 C 0.6957(9) 0.4138(7) 0.5508(4) 0.047(3) Uani 1 1 d D . . C15 C 0.7859(10) 0.4343(8) 0.5138(4) 0.058(3) Uani 1 1 d D . . C16 C 0.7435(10) 0.4404(7) 0.4622(4) 0.054(3) Uani 1 1 d D . . F1 F 0.4112(6) 0.3891(4) 0.4727(2) 0.0623(18) Uani 1 1 d D . . F2 F 0.4860(6) 0.3768(4) 0.5740(2) 0.0633(19) Uani 1 1 d D . . F3 F 0.7344(7) 0.4114(4) 0.6022(2) 0.0621(19) Uani 1 1 d D . . F4 F 0.9082(7) 0.4487(6) 0.5282(3) 0.096(3) Uani 1 1 d D . . F5 F 0.8351(7) 0.4589(6) 0.4264(2) 0.090(3) Uani 1 1 d D . . C21 C 0.4817(8) 0.5492(6) 0.2560(3) 0.031(2) Uani 1 1 d D . . C22 C 0.5273(8) 0.5726(5) 0.2075(3) 0.031(2) Uani 1 1 d D . . H22 H 0.5735 0.5360 0.1861 0.037 Uiso 1 1 calc R . . C23 C 0.5042(9) 0.6506(6) 0.1907(4) 0.045(3) Uani 1 1 d D . . H23 H 0.5348 0.6672 0.1573 0.053 Uiso 1 1 calc R . . C24 C 0.4379(9) 0.7041(7) 0.2213(4) 0.046(3) Uani 1 1 d D . . H24 H 0.4243 0.7576 0.2094 0.056 Uiso 1 1 calc R . . C25 C 0.3913(10) 0.6806(7) 0.2691(4) 0.053(3) Uani 1 1 d D . . H25 H 0.3447 0.7173 0.2903 0.064 Uiso 1 1 calc R . . C26 C 0.4130(10) 0.6021(6) 0.2863(4) 0.045(3) Uani 1 1 d D . . H26 H 0.3800 0.5851 0.3193 0.054 Uiso 1 1 calc R . . C31 C 0.6331(8) 0.4071(6) 0.2402(3) 0.036(2) Uani 1 1 d D . . C32 C 0.6076(10) 0.3710(6) 0.1929(3) 0.044(3) Uani 1 1 d D . . H32 H 0.5201 0.3645 0.1817 0.053 Uiso 1 1 calc R . . C33 C 0.7067(11) 0.3436(7) 0.1610(4) 0.057(3) Uani 1 1 d D . . H33 H 0.6875 0.3184 0.1282 0.068 Uiso 1 1 calc R . . C34 C 0.8325(10) 0.3535(7) 0.1775(4) 0.055(3) Uani 1 1 d D . . H34 H 0.9012 0.3364 0.1556 0.066 Uiso 1 1 calc R . . C35 C 0.8605(10) 0.3878(8) 0.2254(4) 0.059(3) Uani 1 1 d D . . H35 H 0.9479 0.3926 0.2371 0.071 Uiso 1 1 calc R . . C36 C 0.7604(9) 0.4154(7) 0.2564(4) 0.046(3) Uani 1 1 d D . . H36 H 0.7796 0.4403 0.2892 0.055 Uiso 1 1 calc R . . C41 C 0.2275(8) -0.0344(5) 0.3672(3) 0.033(2) Uani 1 1 d D . . C42 C 0.2567(8) -0.1144(6) 0.3596(3) 0.041(2) Uani 1 1 d D . . C43 C 0.1967(9) -0.1763(6) 0.3853(4) 0.048(3) Uani 1 1 d D . . C44 C 0.1019(10) -0.1603(6) 0.4211(4) 0.049(3) Uani 1 1 d D . . C45 C 0.0673(9) -0.0821(6) 0.4300(4) 0.040(2) Uani 1 1 d D . . C46 C 0.1304(9) -0.0222(6) 0.4039(3) 0.036(2) Uani 1 1 d D . . F6 F 0.3484(6) -0.1346(4) 0.3236(2) 0.0561(17) Uani 1 1 d D . . F7 F 0.2297(8) -0.2530(4) 0.3766(3) 0.082(2) Uani 1 1 d D . . F8 F 0.0424(7) -0.2198(4) 0.4462(2) 0.068(2) Uani 1 1 d D . . F9 F -0.0271(6) -0.0667(4) 0.4642(2) 0.0601(18) Uani 1 1 d D . . F10 F 0.0944(6) 0.0544(4) 0.4156(2) 0.0572(17) Uani 1 1 d D . . C51 C 0.5560(8) 0.1335(6) 0.2465(4) 0.040(2) Uani 1 1 d D . . C52 C 0.6850(9) 0.1527(6) 0.2381(4) 0.049(3) Uani 1 1 d D . . H52 H 0.7365 0.1724 0.2665 0.058 Uiso 1 1 calc R . . C53 C 0.7394(10) 0.1436(7) 0.1893(4) 0.049(3) Uani 1 1 d D . . H53 H 0.8277 0.1575 0.1841 0.059 Uiso 1 1 calc R . . C54 C 0.6669(10) 0.1147(8) 0.1482(4) 0.061(3) Uani 1 1 d D . . H54 H 0.7052 0.1071 0.1148 0.074 Uiso 1 1 calc R . . C55 C 0.5375(12) 0.0963(9) 0.1554(4) 0.075(4) Uani 1 1 d D . . H55 H 0.4861 0.0776 0.1267 0.090 Uiso 1 1 calc R . . C56 C 0.4839(10) 0.1051(8) 0.2042(4) 0.060(3) Uani 1 1 d D . . H56 H 0.3954 0.0915 0.2090 0.072 Uiso 1 1 calc R . . C61 C 0.6111(9) 0.1488(5) 0.3574(4) 0.039(2) Uani 1 1 d D . . C62 C 0.6529(9) 0.2173(7) 0.3815(4) 0.054(3) Uani 1 1 d D . . H62 H 0.6162 0.2675 0.3716 0.065 Uiso 1 1 calc R . . C63 C 0.7490(10) 0.2147(8) 0.4204(4) 0.063(3) Uani 1 1 d D . . H63 H 0.7764 0.2627 0.4375 0.075 Uiso 1 1 calc R . . C64 C 0.8039(11) 0.1423(7) 0.4341(4) 0.058(3) Uani 1 1 d D . . H64 H 0.8706 0.1400 0.4601 0.069 Uiso 1 1 calc R . . C65 C 0.7612(11) 0.0725(8) 0.4095(4) 0.056(3) Uani 1 1 d D . . H65 H 0.7987 0.0222 0.4185 0.067 Uiso 1 1 calc R . . C66 C 0.6641(9) 0.0764(6) 0.3718(4) 0.044(3) Uani 1 1 d D . . H66 H 0.6337 0.0284 0.3556 0.052 Uiso 1 1 calc R . . C97 C 0.5193(19) 0.0394(6) 0.5171(9) 0.237(18) Uani 1 1 d DU . . H97A H 0.5096 0.0297 0.5553 0.284 Uiso 1 1 calc R . . H97B H 0.6090 0.0572 0.5100 0.284 Uiso 1 1 calc R . . C98 C 0.414(3) 0.1032(12) 0.4953(8) 0.183(11) Uani 1 1 d DU . . H98A H 0.3243 0.0885 0.5048 0.220 Uiso 1 1 calc R . . H98B H 0.4197 0.1114 0.4568 0.220 Uiso 1 1 calc R . . C99 C 0.469(2) 0.1824(13) 0.5295(7) 0.162(10) Uani 1 1 d DU . . H99A H 0.4133 0.2290 0.5223 0.194 Uiso 1 1 calc R . . H99B H 0.5578 0.1945 0.5190 0.194 Uiso 1 1 calc R . . H99C H 0.4675 0.1701 0.5672 0.194 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0413(2) 0.0367(2) 0.03109(19) 0.00324(18) -0.00173(15) -0.0034(2) Au2 0.0364(2) 0.0352(2) 0.0474(2) 0.0061(2) -0.00103(17) -0.0053(2) P1 0.0308(12) 0.0312(14) 0.0315(11) 0.0023(11) 0.0025(9) -0.0009(12) P2 0.0341(14) 0.0296(15) 0.0461(14) 0.0038(12) -0.0002(11) -0.0039(12) N1 0.038(5) 0.038(5) 0.030(4) -0.002(4) 0.004(3) -0.007(4) N2 0.035(5) 0.033(5) 0.046(5) 0.010(4) 0.010(4) 0.001(4) C1 0.032(5) 0.036(6) 0.039(5) -0.004(5) 0.002(4) -0.009(5) C2 0.032(5) 0.053(7) 0.039(5) 0.001(5) 0.008(4) -0.003(5) C3 0.044(6) 0.050(7) 0.036(5) 0.007(5) -0.003(4) -0.014(6) C4 0.046(7) 0.083(10) 0.053(7) -0.004(7) 0.018(5) -0.029(7) C5 0.049(7) 0.056(8) 0.069(8) -0.013(7) 0.031(6) 0.001(6) C6 0.051(7) 0.046(7) 0.064(7) 0.004(6) 0.008(6) 0.000(6) C7 0.072(10) 0.110(13) 0.080(9) -0.001(9) 0.040(8) -0.016(9) C11 0.053(6) 0.029(6) 0.029(5) -0.001(4) 0.000(4) -0.008(5) C12 0.042(6) 0.042(7) 0.045(6) 0.002(5) 0.004(5) 0.007(5) C13 0.053(7) 0.037(6) 0.041(5) 0.003(5) 0.020(5) 0.009(6) C14 0.066(8) 0.047(7) 0.028(5) 0.004(5) -0.005(5) 0.005(6) C15 0.059(7) 0.071(9) 0.044(6) 0.006(6) -0.014(5) -0.018(7) C16 0.050(7) 0.062(8) 0.051(6) 0.004(6) -0.001(5) -0.006(7) F1 0.048(4) 0.082(5) 0.057(4) 0.007(4) 0.005(3) -0.005(4) F2 0.068(4) 0.079(5) 0.043(3) 0.007(3) 0.018(3) -0.004(4) F3 0.085(5) 0.065(5) 0.036(3) 0.002(3) -0.004(3) -0.010(4) F4 0.065(5) 0.165(9) 0.056(4) 0.028(5) -0.025(3) -0.048(6) F5 0.063(4) 0.157(9) 0.049(4) 0.035(5) 0.003(3) -0.048(5) C21 0.030(5) 0.027(5) 0.038(5) 0.008(4) -0.006(4) -0.007(4) C22 0.036(5) 0.028(6) 0.028(4) -0.004(4) 0.000(4) -0.002(4) C23 0.048(6) 0.046(7) 0.040(5) 0.004(5) 0.007(5) -0.007(6) C24 0.047(6) 0.035(6) 0.056(6) 0.004(5) -0.008(5) 0.007(5) C25 0.056(7) 0.047(7) 0.057(7) -0.001(6) 0.009(5) 0.009(6) C26 0.054(7) 0.042(7) 0.039(5) -0.006(5) 0.019(5) 0.001(6) C31 0.037(5) 0.032(6) 0.038(5) 0.006(4) -0.001(4) 0.016(5) C32 0.041(6) 0.052(7) 0.038(5) 0.009(5) 0.006(4) 0.008(5) C33 0.061(8) 0.056(8) 0.053(6) -0.007(6) 0.008(6) 0.006(7) C34 0.051(7) 0.047(8) 0.066(7) 0.002(6) 0.027(6) 0.006(6) C35 0.037(6) 0.062(9) 0.078(8) 0.002(7) 0.006(6) 0.015(6) C36 0.041(6) 0.051(7) 0.047(6) -0.002(5) 0.009(5) 0.008(5) C41 0.031(5) 0.032(6) 0.036(5) -0.002(4) -0.005(4) -0.002(4) C42 0.041(6) 0.040(7) 0.043(5) 0.002(5) 0.007(5) -0.004(5) C43 0.058(7) 0.032(6) 0.055(6) -0.003(5) 0.002(5) 0.001(6) C44 0.058(7) 0.046(7) 0.042(6) 0.009(5) 0.012(5) -0.008(6) C45 0.042(6) 0.041(7) 0.036(5) -0.004(5) 0.009(4) 0.006(5) C46 0.035(5) 0.034(6) 0.039(5) -0.005(5) 0.001(4) 0.003(5) F6 0.056(4) 0.042(4) 0.071(4) -0.001(3) 0.028(3) 0.007(3) F7 0.119(7) 0.036(4) 0.093(5) 0.003(4) 0.048(5) 0.001(4) F8 0.091(5) 0.051(4) 0.063(4) 0.015(3) 0.025(4) -0.023(4) F9 0.059(4) 0.071(5) 0.050(3) -0.001(3) 0.014(3) 0.009(4) F10 0.065(4) 0.044(4) 0.062(4) -0.005(3) 0.015(3) 0.012(4) C51 0.030(5) 0.040(6) 0.051(6) 0.000(5) -0.003(4) 0.004(5) C52 0.038(6) 0.055(8) 0.053(6) 0.008(6) -0.008(5) 0.000(6) C53 0.032(6) 0.061(8) 0.055(6) 0.003(6) 0.006(5) 0.012(6) C54 0.060(8) 0.068(9) 0.056(7) -0.009(7) 0.012(6) 0.013(7) C55 0.071(9) 0.091(11) 0.064(8) -0.032(8) -0.015(7) -0.007(9) C56 0.037(6) 0.077(9) 0.065(7) -0.017(7) -0.002(5) -0.014(7) C61 0.034(5) 0.039(6) 0.044(5) -0.002(5) 0.004(4) -0.009(5) C62 0.042(6) 0.050(8) 0.070(7) 0.005(6) -0.011(5) 0.007(6) C63 0.049(7) 0.078(10) 0.061(7) -0.017(7) -0.014(6) 0.013(7) C64 0.040(6) 0.085(10) 0.048(6) -0.004(7) -0.009(5) 0.011(7) C65 0.062(7) 0.071(9) 0.034(5) 0.029(6) -0.004(5) 0.008(7) C66 0.044(6) 0.043(7) 0.043(5) 0.003(5) -0.004(5) 0.002(5) C97 0.100(17) 0.44(4) 0.18(3) 0.18(3) 0.024(16) -0.07(2) C98 0.28(3) 0.16(2) 0.108(15) 0.041(16) 0.027(17) 0.04(2) C99 0.25(3) 0.113(17) 0.125(15) 0.006(14) 0.090(17) 0.005(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. Non bonded distance: 6.8448 (0.0015) Au1 - Au2 Possible H bond: N1...F6 3.282 H1...F6 2.51 N1-H1...F6 147 deg. ; 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 C11 2.056(9) . y Au1 P1 2.263(2) . y Au2 C41 2.041(9) . y Au2 P2 2.275(3) . y P1 N1 1.690(8) . y P1 C31 1.799(9) . ? P1 C21 1.818(9) . ? P2 N2 1.664(8) . y P2 C51 1.800(10) . ? P2 C61 1.813(10) . ? N1 C1 1.418(11) . y N2 C2 1.413(12) . y C1 C6 1.392(14) . ? C1 C2 1.391(14) . ? C2 C3 1.405(12) . ? C3 C4 1.398(16) . ? C4 C5 1.357(17) . ? C4 C7 1.545(15) . ? C5 C6 1.387(15) . ? C11 C12 1.371(11) . ? C11 C16 1.372(11) . ? C12 F1 1.341(10) . ? C12 C13 1.371(11) . ? C13 F2 1.332(9) . ? C13 C14 1.368(11) . ? C14 F3 1.362(10) . ? C14 C15 1.373(12) . ? C15 F4 1.332(11) . ? C15 C16 1.381(12) . ? C16 F5 1.357(10) . ? C21 C26 1.372(11) . ? C21 C22 1.381(10) . ? C22 C23 1.385(12) . ? C23 C24 1.372(12) . ? C24 C25 1.368(12) . ? C25 C26 1.395(13) . ? C31 C32 1.364(11) . ? C31 C36 1.379(11) . ? C32 C33 1.391(12) . ? C33 C34 1.370(12) . ? C34 C35 1.371(12) . ? C35 C36 1.385(12) . ? C41 C42 1.379(11) . ? C41 C46 1.391(11) . ? C42 F6 1.367(10) . ? C42 C43 1.370(12) . ? C43 F7 1.339(10) . ? C43 C44 1.370(11) . ? C44 F8 1.332(11) . ? C44 C45 1.368(11) . ? C45 F9 1.338(9) . ? C45 C46 1.366(12) . ? C46 F10 1.362(10) . ? C51 C56 1.385(11) . ? C51 C52 1.387(11) . ? C52 C53 1.376(12) . ? C53 C54 1.364(12) . ? C54 C55 1.383(13) . ? C55 C56 1.370(13) . ? C61 C62 1.362(12) . ? C61 C66 1.370(11) . ? C62 C63 1.393(12) . ? C63 C64 1.374(13) . ? C64 C65 1.388(13) . ? C65 C66 1.378(12) . ? C97 C98 1.61(2) . ? C97 C97 1.62(2) 3_656 ? C98 C99 1.67(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 C11 Au1 P1 177.1(3) . . y C41 Au2 P2 170.0(2) . . y N1 P1 C31 107.0(4) . . y N1 P1 C21 105.0(4) . . y C31 P1 C21 104.8(4) . . ? N1 P1 Au1 110.8(3) . . y C31 P1 Au1 112.0(3) . . y C21 P1 Au1 116.6(3) . . y N2 P2 C51 99.8(4) . . y N2 P2 C61 107.3(4) . . y C51 P2 C61 105.7(4) . . ? N2 P2 Au2 119.7(3) . . y C51 P2 Au2 116.6(3) . . y C61 P2 Au2 106.7(3) . . y C1 N1 P1 117.8(6) . . y C2 N2 P2 128.8(7) . . y C6 C1 C2 118.8(9) . . ? C6 C1 N1 122.1(10) . . y C2 C1 N1 119.1(9) . . y C1 C2 C3 119.6(9) . . ? C1 C2 N2 118.1(8) . . y C3 C2 N2 122.2(10) . . y C4 C3 C2 119.6(11) . . ? C5 C4 C3 120.8(10) . . ? C5 C4 C7 118.6(12) . . ? C3 C4 C7 120.6(13) . . ? C4 C5 C6 119.4(11) . . ? C5 C6 C1 121.6(11) . . ? C12 C11 C16 114.4(9) . . ? C12 C11 Au1 123.8(7) . . y C16 C11 Au1 121.8(6) . . y F1 C12 C11 119.2(8) . . ? F1 C12 C13 116.2(8) . . ? C11 C12 C13 124.6(9) . . ? F2 C13 C14 119.5(8) . . ? F2 C13 C12 122.8(9) . . ? C14 C13 C12 117.7(8) . . ? F3 C14 C13 120.5(8) . . ? F3 C14 C15 118.0(8) . . ? C13 C14 C15 121.5(9) . . ? F4 C15 C14 120.3(8) . . ? F4 C15 C16 122.5(9) . . ? C14 C15 C16 117.2(9) . . ? F5 C16 C11 119.4(8) . . ? F5 C16 C15 116.0(9) . . ? C11 C16 C15 124.6(9) . . ? C26 C21 C22 120.2(9) . . ? C26 C21 P1 118.1(7) . . ? C22 C21 P1 121.7(7) . . ? C21 C22 C23 118.8(8) . . ? C24 C23 C22 121.2(9) . . ? C25 C24 C23 120.0(10) . . ? C24 C25 C26 119.4(10) . . ? C21 C26 C25 120.4(9) . . ? C32 C31 C36 118.7(9) . . ? C32 C31 P1 123.6(7) . . ? C36 C31 P1 117.7(7) . . ? C31 C32 C33 121.5(10) . . ? C34 C33 C32 118.8(10) . . ? C33 C34 C35 120.8(10) . . ? C34 C35 C36 119.4(10) . . ? C31 C36 C35 120.7(10) . . ? C42 C41 C46 113.2(9) . . ? C42 C41 Au2 122.6(6) . . ? C46 C41 Au2 123.7(6) . . ? F6 C42 C43 117.0(8) . . ? F6 C42 C41 118.9(8) . . ? C43 C42 C41 124.0(8) . . ? F7 C43 C44 118.7(9) . . ? F7 C43 C42 121.4(9) . . ? C44 C43 C42 119.9(9) . . ? F8 C44 C45 120.4(8) . . ? F8 C44 C43 120.6(9) . . ? C45 C44 C43 119.0(10) . . ? F9 C45 C46 122.0(8) . . ? F9 C45 C44 118.9(9) . . ? C46 C45 C44 119.1(8) . . ? F10 C46 C45 116.3(8) . . ? F10 C46 C41 118.9(8) . . ? C45 C46 C41 124.7(8) . . ? C56 C51 C52 117.8(10) . . ? C56 C51 P2 120.3(7) . . ? C52 C51 P2 121.8(7) . . ? C53 C52 C51 121.1(9) . . ? C54 C53 C52 120.1(10) . . ? C53 C54 C55 119.9(11) . . ? C56 C55 C54 119.7(10) . . ? C55 C56 C51 121.4(10) . . ? C62 C61 C66 119.5(9) . . ? C62 C61 P2 121.6(7) . . ? C66 C61 P2 118.8(7) . . ? C61 C62 C63 120.8(10) . . ? C64 C63 C62 119.6(11) . . ? C63 C64 C65 119.4(10) . . ? C66 C65 C64 119.9(10) . . ? C61 C66 C65 120.7(10) . . ? C98 C97 C97 101(2) . 3_656 ? C97 C98 C99 96.8(17) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.04 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.213 _refine_diff_density_min -1.416 _refine_diff_density_rms 0.155 data_drier _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C66 H60 Au2 Cl4 F6 N4 O6 P4 S2' _chemical_formula_weight 1842.91 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.155(4) _cell_length_b 20.020(5) _cell_length_c 15.609(4) _cell_angle_alpha 90.00 _cell_angle_beta 110.08(3) _cell_angle_gamma 90.00 _cell_volume 3567.5(17) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 74 _cell_measurement_theta_min 3 _cell_measurement_theta_max 12.5 _exptl_crystal_description tablet _exptl_crystal_colour colourless _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.716 _exptl_crystal_density_method ? _exptl_crystal_F_000 1808 _exptl_absorpt_coefficient_mu 4.473 _exptl_absorpt_correction_type Psi-scans _exptl_absorpt_correction_T_min 0.649 _exptl_absorpt_correction_T_max 0.964 _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Siemens P4' _diffrn_measurement_method \w-scans _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 247 _diffrn_standards_decay_% 2 _diffrn_reflns_number 11040 _diffrn_reflns_av_R_equivalents 0.0545 _diffrn_reflns_av_sigmaI/netI 0.0940 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.31 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6240 _reflns_number_observed 4095 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens XSCANS' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens XP' _computing_publication_material SHELXL-93 _refine_special_details ; Refinement of F^2^ against ALL reflections. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The dichloromethane molecule is disordered over two positions. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary Patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment 'rigid methyls, others riding (NH assumed planar)' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6240 _refine_ls_number_parameters 422 _refine_ls_number_restraints 362 _refine_ls_R_factor_all 0.0871 _refine_ls_R_factor_obs 0.0468 _refine_ls_wR_factor_all 0.1002 _refine_ls_wR_factor_obs 0.0905 _refine_ls_goodness_of_fit_all 0.929 _refine_ls_goodness_of_fit_obs 1.054 _refine_ls_restrained_S_all 0.908 _refine_ls_restrained_S_obs 1.017 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Au Au 0.69666(3) 0.406002(17) 0.51858(2) 0.03292(11) Uani 1 d . . P1 P 0.19188(17) 0.52556(10) 0.36483(13) 0.0283(5) Uani 1 d U . P2 P 0.57016(17) 0.34324(11) 0.40165(14) 0.0326(5) Uani 1 d U . N1 N 0.2797(5) 0.4803(3) 0.3267(4) 0.0329(15) Uani 1 d U . H1 H 0.2606 0.4382 0.3131 0.039 Uiso 1 calc R . N2 N 0.4642(6) 0.3910(3) 0.3356(4) 0.0365(16) Uani 1 d U . H2 H 0.3956 0.3720 0.3088 0.044 Uiso 1 calc R . C1 C 0.3835(7) 0.5040(4) 0.3144(5) 0.0313(17) Uani 1 d DU . C2 C 0.4738(6) 0.4598(4) 0.3183(4) 0.0326(18) Uani 1 d DU . C3 C 0.5747(7) 0.4848(5) 0.3079(5) 0.042(2) Uani 1 d DU . H3 H 0.6354 0.4548 0.3085 0.050 Uiso 1 calc R . C4 C 0.5896(8) 0.5525(5) 0.2965(6) 0.049(2) Uani 1 d DU . C5 C 0.5032(8) 0.5967(5) 0.2930(5) 0.048(2) Uani 1 d DU . H5 H 0.5126 0.6432 0.2853 0.058 Uiso 1 calc R . C6 C 0.3991(8) 0.5712(4) 0.3012(5) 0.041(2) Uani 1 d DU . H6 H 0.3373 0.6013 0.2976 0.049 Uiso 1 calc R . C7 C 0.6998(9) 0.5818(6) 0.2847(8) 0.082(4) Uani 1 d U . H7A H 0.7092 0.5635 0.2294 0.098 Uiso 1 calc R . H7B H 0.7684 0.5703 0.3378 0.098 Uiso 1 calc R . H7C H 0.6923 0.6305 0.2793 0.098 Uiso 1 calc R . C11 C 0.0864(6) 0.5679(4) 0.2695(5) 0.0306(18) Uani 1 d DU . C12 C 0.0141(6) 0.6173(4) 0.2838(6) 0.0361(19) Uani 1 d DU . H12 H 0.0205 0.6292 0.3442 0.043 Uiso 1 calc R . C13 C -0.0663(7) 0.6490(4) 0.2112(6) 0.051(2) Uani 1 d DU . H13 H -0.1143 0.6833 0.2215 0.061 Uiso 1 calc R . C14 C -0.0776(8) 0.6313(5) 0.1230(6) 0.055(2) Uani 1 d DU . H14 H -0.1337 0.6531 0.0728 0.066 Uiso 1 calc R . C15 C -0.0072(8) 0.5817(4) 0.1081(6) 0.051(2) Uani 1 d DU . H15 H -0.0149 0.5693 0.0475 0.062 Uiso 1 calc R . C16 C 0.0738(7) 0.5504(4) 0.1806(5) 0.0374(19) Uani 1 d DU . H16 H 0.1219 0.5163 0.1699 0.045 Uiso 1 calc R . C21 C 0.1095(6) 0.4627(4) 0.3998(5) 0.0322(18) Uani 1 d DU . C22 C 0.1677(8) 0.4209(5) 0.4697(7) 0.073(3) Uani 1 d DU . H22 H 0.2494 0.4268 0.5003 0.088 Uiso 1 calc R . C23 C 0.1094(9) 0.3698(5) 0.4971(7) 0.081(4) Uani 1 d DU . H23 H 0.1519 0.3406 0.5449 0.098 Uiso 1 calc R . C24 C -0.0061(8) 0.3618(5) 0.4563(6) 0.059(3) Uani 1 d DU . H24 H -0.0455 0.3271 0.4756 0.070 Uiso 1 calc R . C25 C -0.0674(8) 0.4031(6) 0.3872(7) 0.076(3) Uani 1 d DU . H25 H -0.1496 0.3981 0.3586 0.091 Uiso 1 calc R . C26 C -0.0070(8) 0.4530(5) 0.3593(7) 0.059(3) Uani 1 d DU . H26 H -0.0493 0.4813 0.3101 0.071 Uiso 1 calc R . C31 C 0.4940(6) 0.2790(4) 0.4405(5) 0.0397(19) Uani 1 d DU . C32 C 0.4299(8) 0.2983(5) 0.4948(6) 0.065(3) Uani 1 d DU . H32 H 0.4251 0.3443 0.5082 0.077 Uiso 1 calc R . C33 C 0.3730(9) 0.2514(6) 0.5297(7) 0.084(3) Uani 1 d DU . H33 H 0.3305 0.2651 0.5676 0.100 Uiso 1 calc R . C34 C 0.3782(9) 0.1846(5) 0.5093(7) 0.074(3) Uani 1 d DU . H34 H 0.3398 0.1522 0.5335 0.089 Uiso 1 calc R . C35 C 0.4393(9) 0.1653(5) 0.4537(7) 0.072(3) Uani 1 d DU . H35 H 0.4416 0.1195 0.4384 0.086 Uiso 1 calc R . C36 C 0.4969(9) 0.2118(5) 0.4203(7) 0.064(3) Uani 1 d DU . H36 H 0.5395 0.1978 0.3826 0.076 Uiso 1 calc R . C41 C 0.6414(6) 0.3017(4) 0.3313(5) 0.0355(19) Uani 1 d DU . C42 C 0.6060(7) 0.3118(4) 0.2383(6) 0.049(2) Uani 1 d DU . H42 H 0.5413 0.3404 0.2097 0.059 Uiso 1 calc R . C43 C 0.6621(8) 0.2817(5) 0.1868(7) 0.062(3) Uani 1 d DU . H43 H 0.6372 0.2896 0.1230 0.075 Uiso 1 calc R . C44 C 0.7547(8) 0.2398(5) 0.2272(7) 0.061(3) Uani 1 d DU . H44 H 0.7931 0.2186 0.1909 0.073 Uiso 1 calc R . C45 C 0.7924(8) 0.2283(4) 0.3186(8) 0.058(2) Uani 1 d DU . H45 H 0.8562 0.1989 0.3460 0.069 Uiso 1 calc R . C46 C 0.7365(7) 0.2599(4) 0.3716(6) 0.048(2) Uani 1 d DU . H46 H 0.7635 0.2530 0.4356 0.057 Uiso 1 calc R . S S 0.1707(2) 0.32607(13) 0.16836(16) 0.0465(6) Uani 1 d U . C99 C 0.0154(8) 0.3320(6) 0.1461(8) 0.068(3) Uani 1 d U . O1 O 0.2221(5) 0.3443(3) 0.2624(4) 0.0554(17) Uani 1 d U . O2 O 0.1911(7) 0.3759(4) 0.1078(5) 0.090(3) Uani 1 d U . O3 O 0.1875(6) 0.2568(3) 0.1523(5) 0.085(3) Uani 1 d U . F1 F -0.0161(5) 0.3948(3) 0.1531(5) 0.097(2) Uani 1 d U . F2 F -0.0177(6) 0.2966(4) 0.2022(6) 0.116(3) Uani 1 d U . F3 F -0.0437(6) 0.3139(4) 0.0611(6) 0.138(3) Uani 1 d U . C98_a C 0.3103(46) 0.5031(14) 0.0149(25) 0.183(17) Uiso 0.50 d PDU 1 H98A_a H 0.3769 0.4827 0.0638 0.219 Uiso 0.50 calc PR 1 H98B_a H 0.2430 0.4721 0.0004 0.219 Uiso 0.50 calc PR 1 Cl1_a Cl 0.3486(12) 0.5148(7) -0.0815(9) 0.188(5) Uiso 0.50 d PDU 1 Cl2_a Cl 0.2733(7) 0.5787(4) 0.0530(5) 0.114(2) Uiso 0.50 d PDU 1 C98'_b C 0.2407(23) 0.5251(17) -0.0290(11) 0.126(11) Uiso 0.50 d PDU 2 H98C_b H 0.1810 0.5589 -0.0294 0.151 Uiso 0.50 calc PR 2 H98D_b H 0.2011 0.4812 -0.0433 0.151 Uiso 0.50 calc PR 2 Cl1'_b Cl 0.2989(10) 0.5450(6) -0.1124(7) 0.148(4) Uiso 0.50 d PDU 2 Cl2'_b Cl 0.3441(11) 0.5220(6) 0.0770(8) 0.177(4) Uiso 0.50 d PDU 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au 0.02709(16) 0.03888(18) 0.02899(15) -0.00212(19) 0.00475(11) 0.00202(19) P1 0.0250(11) 0.0315(12) 0.0281(11) -0.0001(9) 0.0086(9) 0.0006(9) P2 0.0232(11) 0.0395(13) 0.0336(11) -0.0053(10) 0.0079(9) 0.0014(10) N1 0.030(4) 0.030(4) 0.040(4) 0.004(3) 0.013(3) 0.004(3) N2 0.028(4) 0.040(4) 0.039(4) -0.009(3) 0.010(3) 0.000(3) C1 0.031(4) 0.044(4) 0.017(4) -0.001(3) 0.006(3) -0.006(3) C2 0.025(4) 0.049(5) 0.023(4) 0.000(4) 0.007(3) 0.000(3) C3 0.023(4) 0.066(5) 0.036(5) -0.002(4) 0.010(4) 0.004(4) C4 0.044(5) 0.079(6) 0.026(4) 0.002(5) 0.013(4) -0.018(4) C5 0.056(5) 0.051(5) 0.038(4) 0.011(5) 0.017(4) -0.013(4) C6 0.042(5) 0.044(5) 0.034(4) 0.004(4) 0.011(4) -0.001(4) C7 0.055(6) 0.107(10) 0.089(8) 0.018(7) 0.031(6) -0.013(6) C11 0.032(4) 0.028(4) 0.031(4) 0.001(3) 0.010(4) -0.001(3) C12 0.030(4) 0.034(5) 0.042(4) 0.001(4) 0.010(4) 0.001(3) C13 0.029(5) 0.043(6) 0.071(5) 0.008(5) 0.006(4) 0.007(4) C14 0.033(5) 0.060(6) 0.056(5) 0.021(5) -0.005(4) -0.003(4) C15 0.050(5) 0.057(7) 0.035(4) 0.009(4) -0.002(4) -0.006(4) C16 0.038(5) 0.038(5) 0.034(4) 0.001(4) 0.008(4) -0.002(4) C21 0.028(4) 0.038(5) 0.031(4) 0.000(3) 0.010(3) -0.001(4) C22 0.040(5) 0.082(8) 0.091(7) 0.049(6) 0.013(5) -0.005(5) C23 0.062(6) 0.082(8) 0.094(8) 0.055(6) 0.019(6) 0.001(6) C24 0.054(5) 0.061(7) 0.074(7) 0.015(5) 0.038(5) -0.005(5) C25 0.037(5) 0.101(8) 0.084(7) 0.036(6) 0.014(5) -0.021(5) C26 0.037(5) 0.068(7) 0.067(7) 0.029(5) 0.008(5) -0.008(5) C31 0.024(4) 0.048(5) 0.048(5) -0.004(4) 0.014(4) -0.003(4) C32 0.069(7) 0.059(6) 0.079(7) 0.013(5) 0.043(6) 0.007(5) C33 0.086(8) 0.095(7) 0.096(8) 0.048(7) 0.065(7) 0.035(7) C34 0.049(6) 0.081(6) 0.094(8) 0.027(7) 0.025(5) -0.017(6) C35 0.070(7) 0.064(6) 0.078(8) -0.003(6) 0.022(6) -0.026(6) C36 0.074(7) 0.062(6) 0.063(6) -0.019(5) 0.036(5) -0.026(6) C41 0.027(4) 0.032(5) 0.048(4) -0.009(4) 0.012(4) -0.002(3) C42 0.045(5) 0.057(6) 0.045(5) -0.012(4) 0.016(4) -0.004(4) C43 0.061(6) 0.076(7) 0.062(6) -0.026(5) 0.037(5) -0.013(5) C44 0.054(6) 0.051(6) 0.094(6) -0.026(6) 0.046(6) -0.019(4) C45 0.038(5) 0.032(5) 0.112(7) -0.007(5) 0.036(5) 0.004(4) C46 0.036(5) 0.042(6) 0.063(5) -0.001(4) 0.013(4) -0.001(4) S 0.0402(13) 0.0565(16) 0.0435(13) -0.0178(12) 0.0154(11) -0.0051(12) C99 0.035(6) 0.063(8) 0.091(9) -0.020(7) 0.001(6) -0.010(6) O1 0.042(4) 0.061(4) 0.048(4) -0.023(3) -0.003(3) -0.001(3) O2 0.106(6) 0.114(7) 0.068(5) 0.009(5) 0.053(5) -0.023(5) O3 0.077(5) 0.067(5) 0.114(6) -0.052(5) 0.036(5) -0.004(4) F1 0.066(4) 0.071(5) 0.142(6) -0.001(4) 0.020(4) 0.023(4) F2 0.072(5) 0.092(5) 0.207(9) 0.055(6) 0.078(6) 0.002(4) F3 0.079(5) 0.146(7) 0.135(7) -0.057(6) -0.032(5) -0.018(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. Contacts and H bonds: 2.902 (0.009) N1 - O1 2.031 (0.009) H1 - O1 2.921 (0.009) N2 - O1 2.058 (0.009) H2 - O1 170.54 ( 0.25) N1 - H1 - O1 166.65 ( 0.23) N2 - H2 - O1 5.954 (0.002) Au - Au_$1 ; 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 Au P1 2.3091(21) 3_666 y Au P2 2.3124(22) . y P1 N1 1.6594(63) . y P1 C21 1.8064(80) . y P1 C11 1.8077(77) . y P1 Au 2.3091(21) 3_666 ? P2 N2 1.6502(65) . y P2 C31 1.8071(86) . y P2 C41 1.8167(81) . y N1 C1 1.4214(93) . y N2 C2 1.4168(100) . y C1 C6 1.3833(104) . ? C1 C2 1.3951(104) . ? C2 C3 1.3848(107) . ? C3 C4 1.3858(121) . ? C4 C5 1.3604(127) . ? C4 C7 1.5308(122) . ? C5 C6 1.4102(114) . ? C11 C16 1.3869(90) . ? C11 C12 1.3919(89) . ? C12 C13 1.3717(97) . ? C13 C14 1.3814(105) . ? C14 C15 1.3825(103) . ? C15 C16 1.3709(95) . ? C21 C26 1.3517(97) . ? C21 C22 1.3637(98) . ? C22 C23 1.3918(111) . ? C23 C24 1.3370(109) . ? C24 C25 1.3602(107) . ? C25 C26 1.3945(107) . ? C31 C36 1.3838(103) . ? C31 C32 1.3889(101) . ? C32 C33 1.3842(114) . ? C33 C34 1.3811(116) . ? C34 C35 1.3779(115) . ? C35 C36 1.3721(112) . ? C41 C42 1.3806(96) . ? C41 C46 1.3898(94) . ? C42 C43 1.3611(104) . ? C43 C44 1.3707(110) . ? C44 C45 1.3599(110) . ? C45 C46 1.3893(107) . ? S O1 1.4312(58) . ? S O3 1.4365(67) . ? S O2 1.4528(72) . ? S C99 1.8028(101) . ? C99 F2 1.2934(128) . ? C99 F3 1.3249(121) . ? C99 F1 1.3285(112) . ? C98_a Cl1_a 1.7354(183) . ? C98_a Cl2_a 1.7414(182) . ? C98'_b Cl2'_b 1.7007(171) . ? C98'_b Cl1'_b 1.7279(170) . ? 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 Au P2 174.70(7) 3_666 . Y N1 P1 C21 102.7(3) . . Y N1 P1 C11 108.8(3) . . Y C21 P1 C11 105.4(3) . . Y N1 P1 Au 109.3(2) . 3_666 Y C21 P1 Au 114.3(2) . 3_666 Y C11 P1 Au 115.4(2) . 3_666 Y N2 P2 C31 104.0(3) . . Y N2 P2 C41 108.7(3) . . Y C31 P2 C41 106.4(4) . . Y N2 P2 Au 110.1(2) . . Y C31 P2 Au 113.6(3) . . Y C41 P2 Au 113.6(2) . . Y C1 N1 P1 125.2(6) . . Y C2 N2 P2 125.8(5) . . Y C6 C1 C2 118.5(8) . . Y C6 C1 N1 121.3(7) . . Y C2 C1 N1 120.2(7) . . Y C3 C2 C1 118.7(8) . . Y C3 C2 N2 120.6(7) . . Y C1 C2 N2 120.7(7) . . Y C2 C3 C4 121.9(8) . . ? C5 C4 C3 120.6(9) . . ? C5 C4 C7 116.1(9) . . ? C3 C4 C7 123.3(9) . . ? C4 C5 C6 117.6(9) . . ? C1 C6 C5 122.6(9) . . ? C16 C11 C12 118.8(7) . . ? C16 C11 P1 120.6(6) . . ? C12 C11 P1 120.6(6) . . ? C13 C12 C11 120.4(8) . . ? C12 C13 C14 120.2(8) . . ? C13 C14 C15 119.8(8) . . ? C16 C15 C14 120.0(8) . . ? C15 C16 C11 120.8(8) . . ? C26 C21 C22 117.3(8) . . ? C26 C21 P1 124.0(6) . . ? C22 C21 P1 118.7(6) . . ? C21 C22 C23 121.1(9) . . ? C24 C23 C22 120.2(9) . . ? C23 C24 C25 120.3(9) . . ? C24 C25 C26 118.6(8) . . ? C21 C26 C25 122.4(8) . . ? C36 C31 C32 118.3(9) . . ? C36 C31 P2 124.0(6) . . ? C32 C31 P2 117.7(7) . . ? C33 C32 C31 120.8(9) . . ? C34 C33 C32 119.9(10) . . ? C35 C34 C33 119.7(10) . . ? C36 C35 C34 120.3(10) . . ? C35 C36 C31 121.1(9) . . ? C42 C41 C46 118.3(8) . . ? C42 C41 P2 121.8(6) . . ? C46 C41 P2 119.8(6) . . ? C43 C42 C41 121.2(9) . . ? C42 C43 C44 119.9(9) . . ? C45 C44 C43 121.0(10) . . ? C44 C45 C46 119.3(9) . . ? C45 C46 C41 120.4(9) . . ? O1 S O3 112.8(5) . . ? O1 S O2 112.3(4) . . ? O3 S O2 119.0(5) . . ? O1 S C99 103.9(5) . . ? O3 S C99 103.5(5) . . ? O2 S C99 103.3(6) . . ? F2 C99 F3 109.9(10) . . ? F2 C99 F1 107.3(10) . . ? F3 C99 F1 105.6(10) . . ? F2 C99 S 112.5(8) . . ? F3 C99 S 110.2(9) . . ? F1 C99 S 111.1(7) . . ? Cl1_a C98_a Cl2_a 110.9(17) . . ? Cl2'_b C98'_b Cl1'_b 112.6(16) . . ? _refine_diff_density_max 1.548 _refine_diff_density_min -1.049 _refine_diff_density_rms 0.128 data_lasthope _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C66 H64 Au Cl9 N4 O4 P4' _chemical_formula_weight 1617.11 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.641(4) _cell_length_b 29.735(8) _cell_length_c 17.361(6) _cell_angle_alpha 90.00 _cell_angle_beta 98.26(3) _cell_angle_gamma 90.00 _cell_volume 6968.7(37) _cell_formula_units_Z 4 _cell_measurement_temperature 143(2) _cell_measurement_reflns_used 47 _cell_measurement_theta_min 10 _cell_measurement_theta_max 11.5 _exptl_crystal_description tablet _exptl_crystal_colour colourless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.541 _exptl_crystal_density_method ? _exptl_crystal_F_000 3248 _exptl_absorpt_coefficient_mu 2.597 _exptl_absorpt_correction_type Psi-scans _exptl_absorpt_correction_T_min 0.771 _exptl_absorpt_correction_T_max 0.812 _exptl_special_details ; ? ; _diffrn_ambient_temperature 143(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 'Stoe STADI-4' _diffrn_measurement_method \w-scans _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 4 _diffrn_reflns_number 9581 _diffrn_reflns_av_R_equivalents 0.0501 _diffrn_reflns_av_sigmaI/netI 0.1216 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 22.56 _reflns_number_total 9138 _reflns_number_observed 5809 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Stoe DIF4' _computing_cell_refinement 'Stoe DIF4' _computing_data_reduction 'Stoe REDU4' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens XP' _computing_publication_material SHELXL-93 _refine_special_details ; Refinement of F^2^ against ALL reflections. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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. Some dichloromethane Cl atoms have large U values, which may indicate partial occupancy. The molecular weight and related quantities were calculated assuming the ideal composition. Methyl H were not located. H atoms at nitrogen were positioned assuming planar geometry. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+85.1388P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary Patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9138 _refine_ls_number_parameters 443 _refine_ls_number_restraints 82 _refine_ls_R_factor_all 0.1333 _refine_ls_R_factor_obs 0.0760 _refine_ls_wR_factor_all 0.1945 _refine_ls_wR_factor_obs 0.1603 _refine_ls_goodness_of_fit_all 1.025 _refine_ls_goodness_of_fit_obs 1.069 _refine_ls_restrained_S_all 1.021 _refine_ls_restrained_S_obs 1.062 _refine_ls_shift/esd_max 0.253 _refine_ls_shift/esd_mean 0.006 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Au Au 0.25078(4) 0.546721(18) 0.23300(3) 0.02639(19) Uani 1 d . . P1 P 0.1302(3) 0.60120(12) 0.2596(2) 0.0263(9) Uani 1 d . . P2 P 0.1558(3) 0.52685(12) 0.10785(19) 0.0258(9) Uani 1 d . . P3 P 0.3026(3) 0.48804(12) 0.3255(2) 0.0251(9) Uani 1 d . . P4 P 0.4207(3) 0.56659(12) 0.2195(2) 0.0277(9) Uani 1 d . . N1 N 0.0183(9) 0.5851(4) 0.2131(6) 0.031(3) Uiso 1 d . . H1 H -0.0165 0.6033 0.1798 0.037 Uiso 1 calc R . N2 N 0.0451(8) 0.5049(4) 0.1177(6) 0.028(3) Uiso 1 d . . H2 H 0.0124 0.4924 0.0757 0.033 Uiso 1 calc R . N3 N 0.4169(9) 0.5019(4) 0.3689(6) 0.029(3) Uiso 1 d . . H3 H 0.4671 0.4837 0.3663 0.035 Uiso 1 calc R . N4 N 0.4916(9) 0.5840(4) 0.3015(6) 0.033(3) Uiso 1 d . . H4 H 0.5497 0.5953 0.2958 0.040 Uiso 1 calc R . C11 C 0.1369(9) 0.6585(4) 0.2224(6) 0.027(3) Uiso 1 d D . C12 C 0.0880(10) 0.6716(5) 0.1508(8) 0.043(4) Uiso 1 d D . H12 H 0.0469 0.6509 0.1194 0.051 Uiso 1 calc R . C13 C 0.0992(11) 0.7153(5) 0.1247(9) 0.047(4) Uiso 1 d D . H13 H 0.0653 0.7240 0.0753 0.056 Uiso 1 calc R . C14 C 0.1570(11) 0.7456(6) 0.1678(8) 0.047(4) Uiso 1 d D . H14 H 0.1644 0.7753 0.1493 0.056 Uiso 1 calc R . C15 C 0.2040(12) 0.7325(5) 0.2383(8) 0.045(4) Uiso 1 d D . H15 H 0.2437 0.7537 0.2696 0.054 Uiso 1 calc R . C16 C 0.1963(11) 0.6894(4) 0.2663(8) 0.038(4) Uiso 1 d D . H16 H 0.2315 0.6810 0.3154 0.045 Uiso 1 calc R . C21 C 0.1154(10) 0.6134(4) 0.3599(8) 0.039(4) Uiso 1 d D . C22 C 0.1799(11) 0.5960(5) 0.4206(8) 0.044(4) Uiso 1 d D . H22 H 0.2295 0.5753 0.4106 0.053 Uiso 1 calc R . C23 C 0.1727(13) 0.6087(5) 0.4972(9) 0.062(5) Uiso 1 d D . H23 H 0.2180 0.5971 0.5392 0.074 Uiso 1 calc R . C24 C 0.1004(11) 0.6379(5) 0.5109(10) 0.058(5) Uiso 1 d D . H24 H 0.0947 0.6460 0.5630 0.069 Uiso 1 calc R . C25 C 0.0360(12) 0.6558(5) 0.4517(8) 0.048(4) Uiso 1 d D . H25 H -0.0140 0.6762 0.4623 0.058 Uiso 1 calc R . C26 C 0.0445(11) 0.6439(5) 0.3749(8) 0.037(4) Uiso 1 d D . H26 H 0.0013 0.6569 0.3330 0.044 Uiso 1 calc R . C31 C 0.1292(8) 0.5736(4) 0.0397(7) 0.022(3) Uiso 1 d D . C32 C 0.0352(10) 0.5870(4) 0.0093(6) 0.029(3) Uiso 1 d D . H32 H -0.0203 0.5714 0.0235 0.034 Uiso 1 calc R . C33 C 0.0206(12) 0.6230(4) -0.0419(8) 0.040(4) Uiso 1 d D . H33 H -0.0449 0.6323 -0.0616 0.048 Uiso 1 calc R . C34 C 0.0988(10) 0.6449(6) -0.0640(10) 0.055(5) Uiso 1 d D . H34 H 0.0879 0.6689 -0.1003 0.066 Uiso 1 calc R . C35 C 0.1930(12) 0.6328(5) -0.0347(9) 0.050(5) Uiso 1 d D . H35 H 0.2477 0.6483 -0.0506 0.060 Uiso 1 calc R . C36 C 0.2088(11) 0.5974(4) 0.0189(8) 0.035(4) Uiso 1 d D . H36 H 0.2743 0.5898 0.0412 0.042 Uiso 1 calc R . C41 C 0.1968(9) 0.4832(4) 0.0469(6) 0.024(3) Uiso 1 d D . C42 C 0.2019(9) 0.4884(4) -0.0330(7) 0.034(4) Uiso 1 d D . H42 H 0.1872 0.5166 -0.0575 0.041 Uiso 1 calc R . C43 C 0.2288(9) 0.4519(5) -0.0760(8) 0.037(4) Uiso 1 d D . H43 H 0.2343 0.4559 -0.1295 0.044 Uiso 1 calc R . C44 C 0.2473(12) 0.4104(5) -0.0426(8) 0.049(4) Uiso 1 d D . H44 H 0.2619 0.3855 -0.0734 0.059 Uiso 1 calc R . C45 C 0.2445(12) 0.4051(5) 0.0361(8) 0.045(4) Uiso 1 d D . H45 H 0.2589 0.3766 0.0600 0.054 Uiso 1 calc R . C46 C 0.2205(10) 0.4414(4) 0.0805(8) 0.032(4) Uiso 1 d D . H46 H 0.2202 0.4375 0.1348 0.038 Uiso 1 calc R . C51 C -0.0194(9) 0.5414(4) 0.2283(6) 0.025(3) Uiso 1 d D . C52 C -0.0799(9) 0.5376(4) 0.2861(7) 0.036(4) Uiso 1 d D . H52 H -0.0943 0.5635 0.3144 0.043 Uiso 1 calc R . C53 C -0.1196(10) 0.4962(4) 0.3029(8) 0.039(4) Uiso 1 d D . H53 H -0.1611 0.4944 0.3423 0.047 Uiso 1 calc R . C54 C -0.0996(10) 0.4577(5) 0.2634(7) 0.036(4) Uiso 1 d D . C55 C -0.0426(10) 0.4624(4) 0.2040(7) 0.030(3) Uiso 1 d D . H55 H -0.0299 0.4366 0.1747 0.036 Uiso 1 calc R . C56 C -0.0029(9) 0.5037(4) 0.1856(7) 0.018(3) Uiso 1 d D . C57 C -0.1388(14) 0.4132(6) 0.2818(10) 0.059(5) Uiso 1 d D . C61 C 0.2312(9) 0.4715(4) 0.4025(7) 0.024(3) Uiso 1 d D . C62 C 0.2759(11) 0.4481(4) 0.4661(8) 0.045(4) Uiso 1 d D . H62 H 0.3452 0.4427 0.4722 0.053 Uiso 1 calc R . C63 C 0.2199(12) 0.4322(5) 0.5226(9) 0.052(5) Uiso 1 d D . H63 H 0.2512 0.4163 0.5669 0.062 Uiso 1 calc R . C64 C 0.1194(10) 0.4399(5) 0.5128(8) 0.043(4) Uiso 1 d D . H64 H 0.0811 0.4291 0.5505 0.051 Uiso 1 calc R . C65 C 0.0740(12) 0.4629(5) 0.4489(8) 0.049(4) Uiso 1 d D . H65 H 0.0045 0.4678 0.4421 0.058 Uiso 1 calc R . C66 C 0.1315(11) 0.4791(5) 0.3936(8) 0.041(4) Uiso 1 d D . H66 H 0.1005 0.4955 0.3497 0.050 Uiso 1 calc R . C71 C 0.3242(8) 0.4324(4) 0.2872(7) 0.026(3) Uiso 1 d D . C72 C 0.4131(11) 0.4226(5) 0.2612(7) 0.039(4) Uiso 1 d D . H72 H 0.4644 0.4445 0.2664 0.047 Uiso 1 calc R . C73 C 0.4285(13) 0.3811(5) 0.2274(8) 0.054(5) Uiso 1 d D . H73 H 0.4901 0.3746 0.2103 0.064 Uiso 1 calc R . C74 C 0.3517(10) 0.3489(6) 0.2189(9) 0.055(5) Uiso 1 d D . H74 H 0.3612 0.3208 0.1951 0.066 Uiso 1 calc R . C75 C 0.2609(11) 0.3584(4) 0.2456(7) 0.032(4) Uiso 1 d D . H75 H 0.2091 0.3367 0.2412 0.038 Uiso 1 calc R . C76 C 0.2495(11) 0.4005(4) 0.2787(8) 0.034(4) Uiso 1 d D . H76 H 0.1883 0.4075 0.2960 0.041 Uiso 1 calc R . C81 C 0.4911(9) 0.5213(5) 0.1806(7) 0.033(4) Uiso 1 d D . C82 C 0.5841(11) 0.5090(5) 0.2162(8) 0.043(4) Uiso 1 d D . H82 H 0.6148 0.5244 0.2614 0.052 Uiso 1 calc R . C83 C 0.6316(14) 0.4740(5) 0.1849(10) 0.068(6) Uiso 1 d D . H83 H 0.6952 0.4649 0.2093 0.081 Uiso 1 calc R . C84 C 0.5886(12) 0.4523(6) 0.1192(9) 0.062(5) Uiso 1 d D . H84 H 0.6228 0.4284 0.0982 0.074 Uiso 1 calc R . C85 C 0.4969(12) 0.4647(5) 0.0836(9) 0.052(5) Uiso 1 d D . H85 H 0.4668 0.4496 0.0381 0.063 Uiso 1 calc R . C86 C 0.4485(11) 0.4995(5) 0.1148(8) 0.039(4) Uiso 1 d D . H86 H 0.3848 0.5085 0.0902 0.047 Uiso 1 calc R . C91 C 0.4363(9) 0.6129(4) 0.1542(7) 0.031(3) Uiso 1 d D . C92 C 0.3818(11) 0.6514(5) 0.1596(8) 0.044(4) Uiso 1 d D . H92 H 0.3393 0.6532 0.1983 0.053 Uiso 1 calc R . C93 C 0.3871(12) 0.6875(5) 0.1102(9) 0.056(5) Uiso 1 d D . H93 H 0.3492 0.7139 0.1150 0.067 Uiso 1 calc R . C94 C 0.4480(11) 0.6847(6) 0.0542(9) 0.056(5) Uiso 1 d D . H94 H 0.4509 0.7091 0.0193 0.067 Uiso 1 calc R . C95 C 0.5047(12) 0.6473(5) 0.0475(9) 0.047(4) Uiso 1 d D . H95 H 0.5476 0.6457 0.0090 0.057 Uiso 1 calc R . C96 C 0.4983(11) 0.6118(5) 0.0981(8) 0.040(4) Uiso 1 d D . H96 H 0.5378 0.5858 0.0940 0.049 Uiso 1 calc R . C101 C 0.4685(9) 0.5825(3) 0.3791(7) 0.024(3) Uiso 1 d D . C102 C 0.4885(9) 0.6206(5) 0.4243(7) 0.040(4) Uiso 1 d D . H102 H 0.5136 0.6466 0.4019 0.047 Uiso 1 calc R . C103 C 0.4729(10) 0.6218(5) 0.5012(8) 0.043(4) Uiso 1 d D . C104 C 0.4353(11) 0.5839(4) 0.5334(9) 0.039(4) Uiso 1 d D . H104 H 0.4234 0.5841 0.5860 0.047 Uiso 1 calc R . C105 C 0.4152(10) 0.5460(5) 0.4880(7) 0.036(3) Uiso 1 d D . H105 H 0.3891 0.5202 0.5100 0.043 Uiso 1 calc R . C106 C 0.4322(10) 0.5446(5) 0.4111(7) 0.029(3) Uiso 1 d D . C107 C 0.4980(17) 0.6638(8) 0.5519(13) 0.092(7) Uiso 1 d D . Cl1 Cl 0.7360(4) 0.64827(16) 0.2604(3) 0.0560(12) Uani 1 d . . O1 O 0.7244(20) 0.6064(8) 0.2303(12) 0.197(12) Uani 1 d . . O2 O 0.6600(14) 0.6501(7) 0.3097(10) 0.132(7) Uani 1 d . . O3 O 0.7044(15) 0.6795(6) 0.2045(12) 0.141(8) Uani 1 d . . O4 O 0.8186(14) 0.6566(9) 0.3108(13) 0.184(11) Uani 1 d . . C111 C 0.2615(19) 0.8126(8) -0.0163(13) 0.100(8) Uiso 1 d . . H11A H 0.2058 0.8337 -0.0150 0.121 Uiso 1 calc R . H11B H 0.2987 0.8227 -0.0580 0.121 Uiso 1 calc R . Cl2 Cl 0.3380(5) 0.8162(2) 0.0705(3) 0.0859(18) Uani 1 d . . Cl3 Cl 0.2142(6) 0.7609(2) -0.0401(4) 0.120(3) Uani 1 d . . C112 C 0.5344(24) 0.7494(10) 0.2706(18) 0.137(11) Uiso 1 d . . H11C H 0.6039 0.7440 0.2938 0.164 Uiso 1 calc R . H11D H 0.5147 0.7247 0.2333 0.164 Uiso 1 calc R . Cl4 Cl 0.4604(6) 0.7465(3) 0.3446(7) 0.164(4) Uani 1 d . . Cl5 Cl 0.5304(9) 0.7946(3) 0.2238(6) 0.177(4) Uani 1 d . . C113 C 0.7264(22) 0.7384(10) 0.0486(16) 0.127(10) Uiso 1 d . . H11E H 0.7276 0.7705 0.0638 0.152 Uiso 1 calc R . H11F H 0.6921 0.7209 0.0852 0.152 Uiso 1 calc R . Cl6 Cl 0.6695(10) 0.7313(4) -0.0467(6) 0.189(5) Uani 1 d . . Cl7 Cl 0.8452(10) 0.7182(5) 0.0466(12) 0.293(9) Uani 1 d . . C114 C 0.5863(27) 0.2633(12) 0.2448(21) 0.173(14) Uiso 1 d . . H11G H 0.6176 0.2334 0.2546 0.207 Uiso 1 calc R . H11H H 0.5316 0.2667 0.2762 0.207 Uiso 1 calc R . Cl8 Cl 0.6862(10) 0.3140(5) 0.2640(14) 0.351(12) Uani 1 d . . Cl9 Cl 0.5513(11) 0.2716(4) 0.1568(6) 0.227(6) Uani 1 d . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au 0.0313(3) 0.0254(3) 0.0219(3) -0.0001(3) 0.0020(2) 0.0000(3) P1 0.033(2) 0.024(2) 0.023(2) -0.0030(15) 0.0057(17) 0.0038(18) P2 0.030(2) 0.0283(19) 0.0182(18) -0.0027(15) 0.0024(16) -0.0049(17) P3 0.028(2) 0.026(2) 0.0208(19) 0.0018(15) 0.0010(16) -0.0007(17) P4 0.028(2) 0.029(2) 0.024(2) 0.0000(16) -0.0007(17) -0.0059(18) Cl1 0.065(4) 0.054(3) 0.047(3) -0.009(2) 0.005(2) 0.004(3) O1 0.292(32) 0.151(19) 0.131(17) -0.060(15) -0.027(18) 0.116(20) O2 0.099(14) 0.191(20) 0.103(13) -0.006(13) 0.007(11) -0.063(14) O3 0.143(19) 0.112(14) 0.171(19) 0.063(14) 0.027(15) -0.002(13) O4 0.071(14) 0.307(32) 0.155(18) -0.029(19) -0.046(13) -0.032(17) Cl2 0.106(5) 0.090(4) 0.066(3) 0.004(3) 0.027(3) -0.018(4) Cl3 0.181(8) 0.093(5) 0.080(4) 0.022(4) 0.001(4) -0.024(5) Cl4 0.104(6) 0.122(7) 0.248(11) 0.028(7) -0.040(7) -0.026(5) Cl5 0.220(12) 0.127(7) 0.170(9) 0.013(6) -0.019(8) -0.034(7) Cl6 0.267(14) 0.174(9) 0.132(8) 0.012(7) 0.046(8) -0.018(9) Cl7 0.132(10) 0.237(15) 0.512(28) -0.003(16) 0.053(14) -0.019(10) Cl8 0.120(10) 0.196(13) 0.727(39) -0.065(18) 0.028(16) -0.023(10) Cl9 0.317(17) 0.230(12) 0.139(8) -0.017(8) 0.045(9) 0.132(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 Au P1 2.4008(37) . Y Au P3 2.4080(35) . Y Au P4 2.4352(40) . Y Au P2 2.4371(35) . Y P1 N1 1.6895(120) . Y P1 C21 1.8184(152) . Y P1 C11 1.8285(134) . Y P2 N2 1.6761(116) . Y P2 C41 1.8139(131) . Y P2 C31 1.8265(128) . Y P3 N3 1.6824(118) . Y P3 C71 1.8247(134) . Y P3 C61 1.8293(135) . Y P4 N4 1.6821(116) . Y P4 C91 1.8150(140) . Y P4 C81 1.8397(148) . Y N1 C51 1.4355(167) . ? N2 C56 1.4283(153) . ? N3 C106 1.4642(164) . ? N4 C101 1.4273(162) . ? C11 C12 1.3800(148) . ? C11 C16 1.3794(148) . ? C12 C13 1.3921(167) . ? C13 C14 1.3514(159) . ? C14 C15 1.3542(159) . ? C15 C16 1.3806(165) . ? C21 C22 1.3727(153) . ? C21 C26 1.3782(151) . ? C22 C23 1.3983(172) . ? C23 C24 1.3610(169) . ? C24 C25 1.3607(165) . ? C25 C26 1.4005(166) . ? C31 C32 1.3738(141) . ? C31 C36 1.3871(144) . ? C32 C33 1.3885(156) . ? C33 C34 1.3509(159) . ? C34 C35 1.3603(162) . ? C35 C36 1.4006(163) . ? C41 C46 1.3911(140) . ? C41 C42 1.4071(140) . ? C42 C43 1.3943(160) . ? C43 C44 1.3707(156) . ? C44 C45 1.3824(157) . ? C45 C46 1.3919(161) . ? C51 C56 1.3793(136) . ? C51 C52 1.3926(143) . ? C52 C53 1.3920(156) . ? C53 C54 1.3820(151) . ? C54 C55 1.3846(146) . ? C54 C57 1.4774(224) . ? C55 C56 1.3987(147) . ? C61 C66 1.3654(151) . ? C61 C62 1.3725(148) . ? C62 C63 1.4078(173) . ? C63 C64 1.3764(163) . ? C64 C65 1.3719(159) . ? C65 C66 1.4090(171) . ? C71 C76 1.3840(146) . ? C71 C72 1.3837(148) . ? C72 C73 1.3948(166) . ? C73 C74 1.4112(163) . ? C74 C75 1.4129(160) . ? C75 C76 1.3954(158) . ? C81 C86 1.3669(149) . ? C81 C82 1.3789(153) . ? C82 C83 1.3782(177) . ? C83 C84 1.3670(175) . ? C84 C85 1.3639(172) . ? C85 C86 1.3795(170) . ? C91 C92 1.3756(152) . ? C91 C96 1.3802(151) . ? C92 C93 1.3834(171) . ? C93 C94 1.3677(166) . ? C94 C95 1.3697(163) . ? C95 C96 1.3826(167) . ? C101 C102 1.3826(144) . ? C101 C106 1.3821(142) . ? C102 C103 1.3836(158) . ? C103 C104 1.3883(154) . ? C103 C107 1.5363(257) . ? C104 C105 1.3794(151) . ? C105 C106 1.3875(149) . ? Cl1 O4 1.3465(169) . ? Cl1 O3 1.3673(174) . ? Cl1 O1 1.3513(208) . ? Cl1 O2 1.4381(186) . ? C111 Cl3 1.6939(237) . ? C111 Cl2 1.7080(230) . ? C112 Cl5 1.5676(298) . ? C112 Cl4 1.7466(301) . ? C113 Cl7 1.7331(292) . ? C113 Cl6 1.7369(278) . ? C114 Cl9 1.5546(341) . ? C114 Cl8 2.0280(364) . ? 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 Au P3 120.27(13) . . Y P1 Au P4 122.87(13) . . Y P3 Au P4 92.74(13) . . Y P1 Au P2 92.51(13) . . Y P3 Au P2 119.11(12) . . Y P4 Au P2 111.39(13) . . Y N1 P1 C21 107.3(6) . . Y N1 P1 C11 100.6(6) . . Y C21 P1 C11 99.9(6) . . Y N1 P1 Au 108.2(4) . . Y C21 P1 Au 119.5(4) . . Y C11 P1 Au 119.3(4) . . Y N2 P2 C41 98.0(6) . . Y N2 P2 C31 105.4(5) . . Y C41 P2 C31 102.5(5) . . Y N2 P2 Au 112.0(4) . . Y C41 P2 Au 121.6(4) . . Y C31 P2 Au 115.1(4) . . Y N3 P3 C71 101.4(6) . . Y N3 P3 C61 107.2(5) . . Y C71 P3 C61 98.9(5) . . Y N3 P3 Au 106.6(4) . . Y C71 P3 Au 117.5(4) . . Y C61 P3 Au 123.1(4) . . Y N4 P4 C91 101.0(6) . . Y N4 P4 C81 105.6(6) . . Y C91 P4 C81 102.2(6) . . Y N4 P4 Au 115.6(5) . . Y C91 P4 Au 116.3(4) . . Y C81 P4 Au 114.3(4) . . Y C51 N1 P1 119.5(9) . . Y C56 N2 P2 128.3(9) . . Y C106 N3 P3 119.5(9) . . Y C101 N4 P4 127.7(9) . . Y C12 C11 C16 118.6(13) . . ? C12 C11 P1 122.7(10) . . ? C16 C11 P1 118.7(9) . . ? C11 C12 C13 119.7(13) . . ? C14 C13 C12 121.7(14) . . ? C13 C14 C15 118.1(16) . . ? C14 C15 C16 122.5(14) . . ? C15 C16 C11 119.5(13) . . ? C22 C21 C26 119.5(15) . . ? C22 C21 P1 120.9(11) . . ? C26 C21 P1 119.2(10) . . ? C21 C22 C23 120.2(14) . . ? C24 C23 C22 119.4(16) . . ? C25 C24 C23 121.5(18) . . ? C24 C25 C26 119.2(15) . . ? C21 C26 C25 120.1(13) . . ? C32 C31 C36 118.2(12) . . ? C32 C31 P2 123.8(9) . . ? C36 C31 P2 117.9(9) . . ? C31 C32 C33 120.7(13) . . ? C34 C33 C32 120.4(14) . . ? C33 C34 C35 120.6(17) . . ? C34 C35 C36 119.6(15) . . ? C31 C36 C35 120.4(13) . . ? C46 C41 C42 118.0(12) . . ? C46 C41 P2 117.9(9) . . ? C42 C41 P2 124.0(9) . . ? C43 C42 C41 119.8(12) . . ? C44 C43 C42 121.3(13) . . ? C43 C44 C45 119.5(15) . . ? C44 C45 C46 120.0(14) . . ? C41 C46 C45 121.3(12) . . ? C56 C51 C52 118.7(12) . . ? C56 C51 N1 123.0(10) . . ? C52 C51 N1 118.1(10) . . ? C51 C52 C53 120.8(12) . . ? C54 C53 C52 121.2(13) . . ? C53 C54 C55 117.2(14) . . ? C53 C54 C57 122.0(12) . . ? C55 C54 C57 120.7(12) . . ? C54 C55 C56 122.4(12) . . ? C51 C56 C55 119.5(11) . . ? C51 C56 N2 123.6(11) . . ? C55 C56 N2 116.6(10) . . ? C66 C61 C62 119.6(14) . . ? C66 C61 P3 120.0(9) . . ? C62 C61 P3 120.2(10) . . ? C61 C62 C63 120.6(14) . . ? C64 C63 C62 119.3(15) . . ? C65 C64 C63 120.5(16) . . ? C64 C65 C66 119.4(15) . . ? C61 C66 C65 120.6(13) . . ? C76 C71 C72 119.2(13) . . ? C76 C71 P3 120.3(9) . . ? C72 C71 P3 120.3(9) . . ? C71 C72 C73 121.0(14) . . ? C72 C73 C74 119.3(15) . . ? C73 C74 C75 120.2(16) . . ? C76 C75 C74 117.9(14) . . ? C71 C76 C75 122.3(13) . . ? C86 C81 C82 120.2(14) . . ? C86 C81 P4 118.2(10) . . ? C82 C81 P4 121.6(10) . . ? C83 C82 C81 118.4(14) . . ? C84 C83 C82 121.2(17) . . ? C85 C84 C83 120.3(19) . . ? C84 C85 C86 119.0(15) . . ? C81 C86 C85 120.9(14) . . ? C92 C91 C96 117.3(14) . . ? C92 C91 P4 118.4(10) . . ? C96 C91 P4 124.2(10) . . ? C91 C92 C93 121.8(14) . . ? C94 C93 C92 118.9(16) . . ? C93 C94 C95 121.2(17) . . ? C94 C95 C96 118.5(15) . . ? C91 C96 C95 122.1(14) . . ? C102 C101 C106 119.6(13) . . ? C102 C101 N4 117.3(11) . . ? C106 C101 N4 123.0(10) . . ? C101 C102 C103 121.6(13) . . ? C102 C103 C104 119.0(13) . . ? C102 C103 C107 121.4(15) . . ? C104 C103 C107 119.6(15) . . ? C105 C104 C103 119.2(14) . . ? C104 C105 C106 121.9(13) . . ? C101 C106 C105 118.8(12) . . ? C101 C106 N3 122.6(11) . . ? C105 C106 N3 118.5(11) . . ? O4 Cl1 O3 119.0(15) . . ? O4 Cl1 O1 117.5(16) . . ? O3 Cl1 O1 110.1(13) . . ? O4 Cl1 O2 102.4(12) . . ? O3 Cl1 O2 102.4(12) . . ? O1 Cl1 O2 102.2(15) . . ? Cl3 C111 Cl2 115.8(14) . . ? Cl5 C112 Cl4 116.4(20) . . ? Cl7 C113 Cl6 103.3(17) . . ? Cl9 C114 Cl8 98.4(20) . . ? _refine_diff_density_max 1.469 _refine_diff_density_min -1.488 _refine_diff_density_rms 0.169 data_boxing _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C73 H42 Au2 F30 N2 P2' _chemical_formula_weight 1972.96 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.342(3) _cell_length_b 14.518(3) _cell_length_c 22.250(5) _cell_angle_alpha 94.10(2) _cell_angle_beta 102.22(2) _cell_angle_gamma 106.32(2) _cell_volume 3402.8(14) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 51 _cell_measurement_theta_min 3 _cell_measurement_theta_max 11.5 _exptl_crystal_description tablet _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.926 _exptl_crystal_density_method ? _exptl_crystal_F_000 1904 _exptl_absorpt_coefficient_mu 4.483 _exptl_absorpt_correction_type psi-scans _exptl_absorpt_correction_T_min 0.460 _exptl_absorpt_correction_T_max 0.888 _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Siemens P4' _diffrn_measurement_method \w-scans _diffrn_standards_number 3 _diffrn_standards_interval_count 247 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 11892 _diffrn_reflns_av_R_equivalents 0.0331 _diffrn_reflns_av_sigmaI/netI 0.0992 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 25.00 _reflns_number_total 11837 _reflns_number_observed 7555 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens XSCANS' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens XP' _computing_publication_material SHELXL-93 _refine_special_details ; Refinement of F^2^ against ALL reflections. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The structure contains two molecules of n-hexane, both with inversion symmetry. The high U values, particularly of one molecule, may indicate partial occupation; however, the ideal (fully occupied) composition was employed in calculating M and associated parameters. NH hydrogens were not located and were positioned assuming planar geometry at the N atoms. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary Patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11837 _refine_ls_number_parameters 953 _refine_ls_number_restraints 930 _refine_ls_R_factor_all 0.0908 _refine_ls_R_factor_obs 0.0518 _refine_ls_wR_factor_all 0.1250 _refine_ls_wR_factor_obs 0.1139 _refine_ls_goodness_of_fit_all 0.910 _refine_ls_goodness_of_fit_obs 1.060 _refine_ls_restrained_S_all 0.881 _refine_ls_restrained_S_obs 1.007 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Au1 Au 0.15347(3) 0.33340(3) 0.179964(17) 0.02398(11) Uani 1 d . . Au2 Au 0.54003(4) 0.79892(3) 0.398943(18) 0.02645(12) Uani 1 d . . P1 P 0.0579(2) 0.43119(17) 0.22860(12) 0.0234(5) Uani 1 d U . P2 P 0.3738(2) 0.79255(18) 0.31320(12) 0.0257(6) Uani 1 d U . N1 N 0.1476(7) 0.4929(5) 0.2971(3) 0.0268(18) Uani 1 d U . H1 H 0.2209 0.4832 0.3116 0.032 Uiso 1 calc R . N2 N 0.2463(7) 0.6948(5) 0.2981(4) 0.0281(18) Uani 1 d U . H2 H 0.2304 0.6600 0.2617 0.034 Uiso 1 calc R . C1 C 0.1109(8) 0.5606(7) 0.3332(4) 0.030(2) Uani 1 d DU . C2 C 0.1608(8) 0.6596(7) 0.3342(4) 0.028(2) Uani 1 d DU . C3 C 0.1260(8) 0.7236(7) 0.3720(5) 0.037(2) Uani 1 d DU . H3 H 0.1591 0.7915 0.3723 0.045 Uiso 1 calc R . C4 C 0.0428(9) 0.6885(8) 0.4093(5) 0.040(2) Uani 1 d DU . C5 C -0.0086(10) 0.5890(8) 0.4076(5) 0.041(2) Uani 1 d DU . H5 H -0.0662 0.5645 0.4323 0.050 Uiso 1 calc R . C6 C 0.0251(9) 0.5258(8) 0.3696(5) 0.038(2) Uani 1 d DU . H6 H -0.0105 0.4578 0.3681 0.045 Uiso 1 calc R . C7 C 0.0071(12) 0.7555(9) 0.4504(6) 0.056(3) Uani 1 d U . H7A H 0.0826 0.8086 0.4719 0.067 Uiso 1 calc R . H7B H -0.0305 0.7202 0.4811 0.067 Uiso 1 calc R . H7C H -0.0546 0.7819 0.4255 0.067 Uiso 1 calc R . C11 C -0.0931(8) 0.3599(6) 0.2386(4) 0.027(2) Uani 1 d DU . C12 C -0.2074(9) 0.3562(7) 0.1988(5) 0.040(3) Uani 1 d DU . H12 H -0.2094 0.3967 0.1671 0.048 Uiso 1 calc R . C13 C -0.3179(10) 0.2928(8) 0.2062(6) 0.054(3) Uani 1 d DU . H13 H -0.3961 0.2907 0.1793 0.065 Uiso 1 calc R . C14 C -0.3182(10) 0.2326(8) 0.2512(6) 0.057(3) Uani 1 d DU . H14 H -0.3954 0.1888 0.2549 0.068 Uiso 1 calc R . C15 C -0.2051(10) 0.2367(8) 0.2908(6) 0.048(3) Uani 1 d DU . H15 H -0.2041 0.1974 0.3231 0.057 Uiso 1 calc R . C16 C -0.0928(10) 0.2980(7) 0.2834(5) 0.037(2) Uani 1 d DU . H16 H -0.0146 0.2978 0.3093 0.044 Uiso 1 calc R . C21 C 0.0345(8) 0.5234(6) 0.1817(4) 0.025(2) Uani 1 d DU . C22 C 0.1059(9) 0.5441(7) 0.1371(4) 0.036(2) Uani 1 d DU . H22 H 0.1635 0.5096 0.1314 0.043 Uiso 1 calc R . C23 C 0.0899(11) 0.6163(8) 0.1015(5) 0.055(3) Uani 1 d DU . H23 H 0.1374 0.6313 0.0712 0.066 Uiso 1 calc R . C24 C 0.0069(12) 0.6666(8) 0.1092(6) 0.060(3) Uani 1 d DU . H24 H -0.0036 0.7148 0.0836 0.072 Uiso 1 calc R . C25 C -0.0615(12) 0.6476(8) 0.1539(6) 0.052(3) Uani 1 d DU . H25 H -0.1164 0.6843 0.1601 0.062 Uiso 1 calc R . C26 C -0.0495(10) 0.5753(7) 0.1891(5) 0.036(2) Uani 1 d DU . H26 H -0.0987 0.5605 0.2188 0.043 Uiso 1 calc R . C31 C 0.4209(8) 0.7912(6) 0.2393(4) 0.028(2) Uani 1 d DU . C32 C 0.4329(8) 0.8693(7) 0.2070(4) 0.035(2) Uani 1 d DU . H32 H 0.4107 0.9238 0.2214 0.042 Uiso 1 calc R . C33 C 0.4772(10) 0.8687(8) 0.1539(5) 0.043(3) Uani 1 d DU . H33 H 0.4869 0.9233 0.1321 0.052 Uiso 1 calc R . C34 C 0.5072(11) 0.7888(7) 0.1324(5) 0.045(3) Uani 1 d DU . H34 H 0.5356 0.7877 0.0952 0.054 Uiso 1 calc R . C35 C 0.4960(11) 0.7093(8) 0.1653(5) 0.046(3) Uani 1 d DU . H35 H 0.5163 0.6539 0.1507 0.056 Uiso 1 calc R . C36 C 0.4552(10) 0.7128(7) 0.2188(5) 0.036(2) Uani 1 d DU . H36 H 0.4504 0.6604 0.2423 0.043 Uiso 1 calc R . C41 C 0.3232(8) 0.8988(6) 0.3210(4) 0.026(2) Uani 1 d DU . C42 C 0.2138(9) 0.9040(7) 0.2812(5) 0.041(3) Uani 1 d DU . H42 H 0.1599 0.8490 0.2528 0.049 Uiso 1 calc R . C43 C 0.1842(10) 0.9905(7) 0.2834(5) 0.046(3) Uani 1 d DU . H43 H 0.1094 0.9940 0.2561 0.055 Uiso 1 calc R . C44 C 0.2595(10) 1.0703(8) 0.3239(5) 0.044(3) Uani 1 d DU . H44 H 0.2391 1.1294 0.3239 0.053 Uiso 1 calc R . C45 C 0.3642(11) 1.0642(7) 0.3642(5) 0.044(3) Uani 1 d DU . H45 H 0.4147 1.1190 0.3937 0.053 Uiso 1 calc R . C46 C 0.4000(10) 0.9796(7) 0.3635(5) 0.035(2) Uani 1 d DU . H46 H 0.4749 0.9771 0.3912 0.042 Uiso 1 calc R . C51 C -0.0221(9) 0.2477(6) 0.1276(4) 0.032(2) Uani 1 d DU . C52 C -0.0699(9) 0.1580(7) 0.1432(4) 0.044(3) Uani 1 d DU . C53 C -0.1859(10) 0.0930(8) 0.1129(6) 0.061(3) Uani 1 d DU . C54 C -0.2601(11) 0.1209(8) 0.0647(5) 0.058(3) Uani 1 d DU . C55 C -0.2129(11) 0.2098(8) 0.0457(6) 0.056(3) Uani 1 d DU . C56 C -0.0975(10) 0.2711(7) 0.0784(5) 0.042(3) Uani 1 d DU . F1 F -0.0009(6) 0.1278(5) 0.1907(3) 0.061(2) Uani 1 d DU . F2 F -0.2277(8) 0.0049(6) 0.1284(4) 0.096(3) Uani 1 d DU . F3 F -0.3710(7) 0.0602(6) 0.0329(4) 0.098(3) Uani 1 d DU . F4 F -0.2831(8) 0.2367(6) -0.0026(4) 0.102(4) Uani 1 d DU . F5 F -0.0587(7) 0.3583(5) 0.0589(3) 0.071(2) Uani 1 d DU . C61 C 0.2350(8) 0.2553(6) 0.1275(4) 0.033(2) Uani 1 d DU . C62 C 0.3029(9) 0.1961(6) 0.1514(6) 0.050(3) Uani 1 d DU . C63 C 0.3609(10) 0.1498(8) 0.1147(7) 0.066(4) Uani 1 d DU . C64 C 0.3489(13) 0.1656(9) 0.0545(6) 0.074(4) Uani 1 d DU . C65 C 0.2832(15) 0.2228(11) 0.0290(6) 0.077(4) Uani 1 d DU . C66 C 0.2264(11) 0.2676(8) 0.0660(5) 0.049(3) Uani 1 d DU . F6 F 0.3128(7) 0.1802(5) 0.2107(4) 0.065(2) Uani 1 d DU . F7 F 0.4267(8) 0.0935(6) 0.1387(5) 0.102(3) Uani 1 d DU . F8 F 0.4076(10) 0.1218(7) 0.0185(5) 0.133(4) Uani 1 d DU . F9 F 0.2687(11) 0.2342(8) -0.0307(4) 0.117(4) Uani 1 d DU . F10 F 0.1602(7) 0.3231(5) 0.0393(3) 0.064(2) Uani 1 d DU . C71 C 0.3340(9) 0.4006(6) 0.2340(4) 0.034(2) Uani 1 d DU . C72 C 0.3712(10) 0.3793(7) 0.2929(5) 0.049(3) Uani 1 d DU . C73 C 0.4965(12) 0.4085(9) 0.3257(6) 0.072(4) Uani 1 d DU . C74 C 0.5888(12) 0.4591(9) 0.3003(6) 0.082(4) Uani 1 d DU . C75 C 0.5544(10) 0.4834(8) 0.2427(7) 0.072(4) Uani 1 d DU . C76 C 0.4302(9) 0.4530(8) 0.2093(6) 0.051(3) Uani 1 d DU . F11 F 0.2833(7) 0.3257(6) 0.3189(3) 0.064(2) Uani 1 d DU . F12 F 0.5241(10) 0.3835(8) 0.3838(4) 0.119(4) Uani 1 d DU . F13 F 0.7103(8) 0.4848(6) 0.3305(6) 0.138(5) Uani 1 d DU . F14 F 0.6471(7) 0.5331(6) 0.2156(6) 0.120(4) Uani 1 d DU . F15 F 0.4027(6) 0.4754(5) 0.1517(4) 0.061(2) Uani 1 d DU . C81 C 0.4166(8) 0.7481(6) 0.4545(4) 0.028(2) Uani 1 d DU . C82 C 0.3905(7) 0.8093(6) 0.4963(4) 0.026(2) Uani 1 d DU . C83 C 0.3136(8) 0.7740(7) 0.5353(4) 0.033(2) Uani 1 d DU . C84 C 0.2636(10) 0.6766(6) 0.5336(5) 0.034(2) Uani 1 d DU . C85 C 0.2880(9) 0.6144(6) 0.4925(5) 0.035(2) Uani 1 d DU . C86 C 0.3648(9) 0.6500(6) 0.4535(5) 0.033(2) Uani 1 d DU . F16 F 0.4372(5) 0.9049(3) 0.4996(3) 0.0336(14) Uani 1 d DU . F17 F 0.2893(6) 0.8357(4) 0.5761(3) 0.0462(16) Uani 1 d DU . F18 F 0.1869(6) 0.6415(5) 0.5707(3) 0.0561(19) Uani 1 d DU . F19 F 0.2381(6) 0.5170(4) 0.4903(3) 0.0482(17) Uani 1 d DU . F20 F 0.3839(6) 0.5866(4) 0.4126(3) 0.0414(15) Uani 1 d DU . C91 C 0.6904(9) 0.8161(6) 0.4745(5) 0.031(2) Uani 1 d DU . C92 C 0.7738(8) 0.9062(7) 0.4985(4) 0.036(2) Uani 1 d DU . C93 C 0.8762(9) 0.9218(7) 0.5485(5) 0.043(3) Uani 1 d DU . C94 C 0.8971(11) 0.8448(6) 0.5762(5) 0.046(3) Uani 1 d DU . C95 C 0.8174(9) 0.7539(7) 0.5541(5) 0.036(2) Uani 1 d DU . C96 C 0.7160(9) 0.7410(6) 0.5037(4) 0.031(2) Uani 1 d DU . F21 F 0.7558(6) 0.9846(4) 0.4730(3) 0.0514(18) Uani 1 d DU . F22 F 0.9535(7) 1.0121(5) 0.5700(4) 0.070(2) Uani 1 d DU . F23 F 0.9964(7) 0.8591(5) 0.6244(3) 0.067(2) Uani 1 d DU . F24 F 0.8387(6) 0.6773(5) 0.5798(3) 0.0515(17) Uani 1 d DU . F25 F 0.6388(6) 0.6483(4) 0.4831(3) 0.0469(16) Uani 1 d DU . C101 C 0.6714(8) 0.8345(6) 0.3463(4) 0.030(2) Uani 1 d DU . C102 C 0.7058(8) 0.9201(6) 0.3218(4) 0.037(2) Uani 1 d DU . C103 C 0.7856(10) 0.9338(7) 0.2816(4) 0.046(3) Uani 1 d DU . C104 C 0.8312(10) 0.8609(7) 0.2650(5) 0.045(3) Uani 1 d DU . C105 C 0.8029(10) 0.7763(8) 0.2891(5) 0.045(3) Uani 1 d DU . C106 C 0.7222(9) 0.7641(7) 0.3299(5) 0.035(2) Uani 1 d DU . F26 F 0.6612(6) 0.9930(4) 0.3352(3) 0.0513(17) Uani 1 d DU . F27 F 0.8168(7) 1.0191(5) 0.2584(4) 0.071(2) Uani 1 d DU . F28 F 0.9039(6) 0.8719(5) 0.2233(3) 0.067(2) Uani 1 d DU . F29 F 0.8477(7) 0.7046(5) 0.2731(4) 0.067(2) Uani 1 d DU . F30 F 0.6925(6) 0.6789(5) 0.3501(3) 0.0518(18) Uani 1 d DU . C197 C 0.0225(15) -0.0031(10) 0.0324(4) 0.076(4) Uiso 1 d DU . H19A H 0.0844 0.0607 0.0511 0.091 Uiso 1 calc R . H19B H -0.0505 -0.0102 0.0513 0.091 Uiso 1 calc R . C198 C 0.0797(14) -0.0746(10) 0.0529(7) 0.079(4) Uiso 1 d DU . H19C H 0.1502 -0.0698 0.0323 0.095 Uiso 1 calc R . H19D H 0.0163 -0.1385 0.0360 0.095 Uiso 1 calc R . C199 C 0.1289(19) -0.0773(13) 0.1172(8) 0.121(7) Uiso 1 d DU . H19E H 0.1646 -0.1313 0.1214 0.145 Uiso 1 calc R . H19F H 0.0606 -0.0863 0.1388 0.145 Uiso 1 calc R . H19G H 0.1953 -0.0163 0.1353 0.145 Uiso 1 calc R . C194 C 0.4976(21) 0.4505(9) 0.0040(14) 0.234(15) Uiso 1 d DU . H19H H 0.4882 0.4151 -0.0373 0.281 Uiso 1 calc R . H19I H 0.4199 0.4207 0.0179 0.281 Uiso 1 calc R . C195 C 0.6050(22) 0.4336(19) 0.0475(11) 0.189(11) Uiso 1 d DU . H19J H 0.5875 0.3651 0.0546 0.226 Uiso 1 calc R . H19K H 0.6305 0.4765 0.0877 0.226 Uiso 1 calc R . C196 C 0.6985(25) 0.4608(20) 0.0096(14) 0.214(14) Uiso 1 d DU . H19L H 0.7801 0.4558 0.0321 0.257 Uiso 1 calc R . H19M H 0.7085 0.5276 0.0013 0.257 Uiso 1 calc R . H19N H 0.6689 0.4171 -0.0298 0.257 Uiso 1 calc R . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0225(2) 0.0294(2) 0.0195(2) 0.00167(17) 0.00110(17) 0.01029(17) Au2 0.0245(2) 0.0331(2) 0.0206(2) -0.00179(18) -0.00083(18) 0.01285(18) P1 0.0180(13) 0.0319(13) 0.0190(13) 0.0024(11) 0.0021(10) 0.0078(10) P2 0.0240(14) 0.0313(13) 0.0195(14) -0.0020(11) -0.0016(11) 0.0113(11) N1 0.025(4) 0.039(4) 0.014(4) -0.001(3) 0.001(3) 0.009(4) N2 0.021(4) 0.035(4) 0.024(5) -0.007(4) -0.001(3) 0.009(3) C1 0.021(5) 0.046(5) 0.020(5) -0.007(4) -0.003(4) 0.014(4) C2 0.014(5) 0.045(5) 0.019(5) -0.004(4) -0.004(4) 0.008(4) C3 0.019(5) 0.042(5) 0.044(7) -0.011(5) 0.001(4) 0.006(4) C4 0.021(5) 0.072(6) 0.021(6) -0.013(5) -0.006(4) 0.017(5) C5 0.032(6) 0.072(6) 0.019(6) -0.004(5) 0.007(5) 0.014(5) C6 0.029(6) 0.057(6) 0.024(6) 0.000(5) 0.003(4) 0.012(5) C7 0.046(8) 0.071(7) 0.051(8) -0.007(6) 0.015(6) 0.019(6) C11 0.020(4) 0.029(5) 0.023(5) -0.005(4) 0.000(4) 0.001(4) C12 0.021(5) 0.055(7) 0.044(7) 0.013(5) 0.005(4) 0.012(4) C13 0.019(5) 0.060(8) 0.072(9) 0.010(6) 0.005(5) -0.001(5) C14 0.034(5) 0.042(7) 0.079(9) 0.003(6) 0.016(6) -0.013(5) C15 0.045(6) 0.049(7) 0.047(7) 0.006(5) 0.021(5) 0.004(5) C16 0.035(5) 0.046(6) 0.031(6) 0.010(5) 0.010(5) 0.012(4) C21 0.022(5) 0.029(5) 0.019(5) 0.001(4) -0.001(4) 0.004(4) C22 0.036(6) 0.044(6) 0.026(6) 0.003(4) 0.010(5) 0.010(5) C23 0.074(9) 0.053(7) 0.040(7) 0.022(5) 0.023(6) 0.013(6) C24 0.093(10) 0.040(7) 0.042(7) 0.011(5) -0.002(6) 0.026(6) C25 0.065(8) 0.039(6) 0.048(8) 0.000(5) -0.003(6) 0.024(6) C26 0.037(6) 0.038(6) 0.034(6) -0.002(4) 0.009(5) 0.015(5) C31 0.026(5) 0.032(5) 0.018(5) -0.005(4) -0.007(4) 0.008(4) C32 0.038(6) 0.033(5) 0.034(6) -0.001(4) 0.010(5) 0.010(4) C33 0.039(6) 0.063(7) 0.032(6) 0.010(5) 0.006(5) 0.023(6) C34 0.049(7) 0.067(7) 0.022(6) 0.003(5) 0.013(5) 0.021(6) C35 0.052(7) 0.052(6) 0.036(6) -0.008(5) 0.012(5) 0.020(6) C36 0.039(6) 0.041(5) 0.033(6) 0.003(5) 0.015(5) 0.015(5) C41 0.033(5) 0.031(5) 0.019(5) 0.003(4) 0.007(4) 0.019(4) C42 0.030(6) 0.045(5) 0.041(7) 0.006(5) -0.004(5) 0.012(5) C43 0.040(6) 0.053(6) 0.050(7) 0.010(5) 0.002(5) 0.028(5) C44 0.058(7) 0.043(5) 0.041(7) 0.009(5) 0.013(5) 0.031(5) C45 0.062(7) 0.039(5) 0.036(6) -0.007(5) 0.009(5) 0.027(5) C46 0.043(6) 0.037(5) 0.025(6) -0.006(4) 0.003(4) 0.019(4) C51 0.025(5) 0.040(5) 0.025(5) -0.010(4) 0.003(4) 0.005(4) C52 0.043(6) 0.048(6) 0.029(6) 0.004(5) -0.002(5) 0.004(5) C53 0.044(7) 0.055(7) 0.059(8) 0.002(6) 0.005(6) -0.014(5) C54 0.037(7) 0.066(7) 0.050(8) -0.028(6) -0.001(5) 0.001(5) C55 0.047(7) 0.059(7) 0.050(8) -0.020(5) -0.018(6) 0.025(5) C56 0.035(6) 0.041(6) 0.041(7) -0.005(5) -0.006(5) 0.011(4) F1 0.049(4) 0.057(4) 0.056(5) 0.020(4) -0.003(4) -0.008(3) F2 0.081(6) 0.078(6) 0.079(7) 0.013(5) -0.006(5) -0.034(5) F3 0.042(5) 0.090(6) 0.114(8) -0.040(5) -0.031(5) -0.005(4) F4 0.093(7) 0.081(6) 0.091(7) -0.013(5) -0.068(6) 0.037(5) F5 0.077(6) 0.052(4) 0.058(5) 0.007(4) -0.028(4) 0.011(4) C61 0.026(5) 0.026(5) 0.050(6) 0.001(5) 0.019(5) 0.006(4) C62 0.045(7) 0.028(6) 0.071(8) -0.002(5) 0.005(6) 0.011(5) C63 0.049(8) 0.050(7) 0.099(9) -0.007(7) 0.004(8) 0.029(6) C64 0.066(9) 0.061(8) 0.094(9) -0.026(8) 0.030(9) 0.020(6) C65 0.093(11) 0.085(10) 0.058(8) -0.010(7) 0.031(8) 0.033(8) C66 0.052(8) 0.053(7) 0.042(6) -0.005(5) 0.026(6) 0.010(5) F6 0.067(5) 0.056(4) 0.069(6) 0.019(4) -0.007(4) 0.029(4) F7 0.078(6) 0.071(5) 0.157(10) -0.017(6) -0.002(6) 0.054(5) F8 0.138(9) 0.134(9) 0.152(11) -0.039(8) 0.071(8) 0.070(7) F9 0.162(10) 0.148(9) 0.056(6) -0.005(6) 0.059(7) 0.051(8) F10 0.089(6) 0.073(5) 0.036(4) 0.010(4) 0.013(4) 0.034(4) C71 0.029(5) 0.035(6) 0.037(6) -0.003(5) 0.005(4) 0.013(4) C72 0.046(6) 0.057(7) 0.046(7) -0.001(6) -0.003(5) 0.030(6) C73 0.059(7) 0.077(9) 0.075(9) -0.016(7) -0.023(6) 0.049(7) C74 0.034(6) 0.055(8) 0.135(12) -0.012(8) -0.031(7) 0.024(6) C75 0.023(5) 0.040(7) 0.150(12) 0.011(8) 0.007(7) 0.018(5) C76 0.026(5) 0.045(7) 0.086(9) 0.013(6) 0.013(5) 0.015(5) F11 0.066(5) 0.111(6) 0.032(4) 0.031(4) 0.006(4) 0.050(5) F12 0.126(9) 0.151(9) 0.064(6) -0.005(6) -0.055(6) 0.080(7) F13 0.042(5) 0.088(6) 0.235(13) -0.023(7) -0.070(7) 0.029(5) F14 0.028(5) 0.074(6) 0.255(14) 0.037(7) 0.036(6) 0.008(4) F15 0.047(4) 0.060(4) 0.089(6) 0.029(4) 0.035(4) 0.019(3) C81 0.032(6) 0.035(5) 0.018(5) -0.002(4) 0.000(4) 0.016(4) C82 0.024(5) 0.033(5) 0.016(5) -0.001(4) -0.008(4) 0.010(4) C83 0.035(6) 0.045(5) 0.021(5) 0.002(4) 0.003(4) 0.019(5) C84 0.035(6) 0.044(5) 0.024(6) 0.011(4) 0.004(4) 0.013(4) C85 0.031(6) 0.036(5) 0.034(6) 0.010(4) -0.009(4) 0.017(4) C86 0.027(6) 0.036(5) 0.033(6) -0.008(4) -0.006(4) 0.017(4) F16 0.045(4) 0.023(3) 0.029(3) -0.004(2) 0.007(3) 0.006(3) F17 0.071(5) 0.045(4) 0.028(4) -0.003(3) 0.021(3) 0.022(3) F18 0.061(5) 0.057(4) 0.051(5) 0.010(4) 0.024(4) 0.011(4) F19 0.054(4) 0.032(3) 0.055(4) 0.004(3) 0.006(3) 0.012(3) F20 0.047(4) 0.038(3) 0.035(4) -0.009(3) -0.002(3) 0.018(3) C91 0.029(5) 0.038(5) 0.030(6) 0.000(4) 0.004(4) 0.021(4) C92 0.036(6) 0.041(5) 0.030(6) 0.003(5) -0.002(4) 0.017(4) C93 0.041(6) 0.050(6) 0.030(6) -0.005(5) -0.001(5) 0.012(5) C94 0.041(6) 0.069(6) 0.023(6) -0.002(5) -0.007(5) 0.024(5) C95 0.035(6) 0.054(5) 0.026(6) 0.001(5) 0.003(4) 0.027(5) C96 0.027(5) 0.039(5) 0.028(6) 0.003(4) 0.002(4) 0.019(4) F21 0.057(4) 0.036(3) 0.045(4) 0.002(3) -0.016(3) 0.010(3) F22 0.061(5) 0.056(4) 0.063(5) -0.013(4) -0.028(4) 0.003(4) F23 0.050(5) 0.090(5) 0.048(5) -0.002(4) -0.024(4) 0.031(4) F24 0.054(4) 0.067(4) 0.037(4) 0.014(3) -0.003(3) 0.033(4) F25 0.044(4) 0.038(3) 0.049(4) 0.003(3) -0.008(3) 0.012(3) C101 0.018(5) 0.045(5) 0.019(5) -0.002(4) -0.005(4) 0.007(4) C102 0.035(6) 0.035(5) 0.035(6) -0.009(4) 0.004(5) 0.007(5) C103 0.053(7) 0.046(6) 0.027(6) -0.003(5) 0.008(5) 0.001(5) C104 0.021(6) 0.074(7) 0.034(7) -0.004(5) 0.005(5) 0.009(5) C105 0.032(6) 0.065(6) 0.037(7) -0.006(5) 0.003(5) 0.022(5) C106 0.032(6) 0.046(6) 0.029(6) -0.001(5) -0.001(4) 0.022(5) F26 0.060(4) 0.041(4) 0.058(5) 0.007(3) 0.023(4) 0.017(3) F27 0.082(6) 0.057(4) 0.066(6) 0.007(4) 0.032(5) 0.000(4) F28 0.047(4) 0.104(6) 0.051(5) -0.001(4) 0.030(4) 0.013(4) F29 0.068(5) 0.092(5) 0.061(5) 0.003(4) 0.023(4) 0.052(4) F30 0.061(5) 0.058(4) 0.050(4) 0.007(3) 0.019(4) 0.035(4) _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 C71 2.0637(104) . Y Au1 C51 2.0714(96) . Y Au1 C61 2.0875(92) . Y Au1 P1 2.3462(24) . Y Au2 C101 2.0620(98) . Y Au2 C91 2.0701(101) . Y Au2 C81 2.0764(99) . Y Au2 P2 2.3576(26) . Y P1 N1 1.6727(77) . Y P1 C21 1.7977(95) . Y P1 C11 1.8027(94) . Y P2 N2 1.6703(79) . Y P2 C41 1.7998(88) . Y P2 C31 1.8342(101) . Y N1 C1 1.4300(111) . Y N2 C2 1.3977(117) . Y C1 C2 1.3846(134) . ? C1 C6 1.4040(119) . ? C2 C3 1.4018(114) . ? C3 C4 1.3997(125) . ? C4 C5 1.3927(154) . ? C4 C7 1.4824(141) . ? C5 C6 1.3880(120) . ? C11 C16 1.3895(111) . ? C11 C12 1.3919(111) . ? C12 C13 1.3800(123) . ? C13 C14 1.3764(129) . ? C14 C15 1.3777(127) . ? C15 C16 1.3837(122) . ? C21 C26 1.3981(107) . ? C21 C22 1.4072(109) . ? C22 C23 1.3862(126) . ? C23 C24 1.3728(129) . ? C24 C25 1.3816(131) . ? C25 C26 1.3746(127) . ? C31 C32 1.3758(112) . ? C31 C36 1.3785(109) . ? C32 C33 1.3787(125) . ? C33 C34 1.3791(119) . ? C34 C35 1.4016(123) . ? C35 C36 1.3682(123) . ? C41 C42 1.3877(109) . ? C41 C46 1.3947(108) . ? C42 C43 1.3882(119) . ? C43 C44 1.3608(120) . ? C44 C45 1.3571(121) . ? C45 C46 1.3984(115) . ? C51 C52 1.3638(116) . ? C51 C56 1.3654(116) . ? C52 F1 1.3520(110) . ? C52 C53 1.3830(128) . ? C53 F2 1.3307(119) . ? C53 C54 1.3772(135) . ? C54 F3 1.3309(130) . ? C54 C55 1.3838(134) . ? C55 F4 1.3466(119) . ? C55 C56 1.3724(127) . ? C56 F5 1.3529(110) . ? C61 C62 1.3719(117) . ? C61 C66 1.3797(121) . ? C62 F6 1.3416(123) . ? C62 C63 1.3966(137) . ? C63 F7 1.3202(125) . ? C63 C64 1.3611(147) . ? C64 C65 1.3437(146) . ? C64 F8 1.3698(146) . ? C65 F9 1.3302(138) . ? C65 C66 1.3784(135) . ? C66 F10 1.3365(119) . ? C71 C72 1.3756(124) . ? C71 C76 1.3843(122) . ? C72 F11 1.3436(122) . ? C72 C73 1.3818(138) . ? C73 C74 1.3529(148) . ? C73 F12 1.3641(143) . ? C74 F13 1.3310(144) . ? C74 C75 1.3617(151) . ? C75 C76 1.3745(137) . ? C75 F14 1.3753(138) . ? C76 F15 1.3393(125) . ? C81 C82 1.3744(106) . ? C81 C86 1.3763(109) . ? C82 F16 1.3299(91) . ? C82 C83 1.3817(117) . ? C83 F17 1.3537(95) . ? C83 C84 1.3621(112) . ? C84 F18 1.3448(116) . ? C84 C85 1.3623(113) . ? C85 F19 1.3610(97) . ? C85 C86 1.3829(122) . ? C86 F20 1.3412(94) . ? C91 C92 1.3724(113) . ? C91 C96 1.3765(109) . ? C92 F21 1.3547(101) . ? C92 C93 1.3799(122) . ? C93 F22 1.3417(106) . ? C93 C94 1.3691(119) . ? C94 F23 1.3360(121) . ? C94 C95 1.3599(118) . ? C95 F24 1.3439(102) . ? C95 C96 1.3843(117) . ? C96 F25 1.3661(98) . ? C101 C106 1.3696(109) . ? C101 C102 1.3816(113) . ? C102 F26 1.3361(99) . ? C102 C103 1.3887(126) . ? C103 F27 1.3579(110) . ? C103 C104 1.3629(120) . ? C104 F28 1.3546(122) . ? C104 C105 1.3574(124) . ? C105 F29 1.3380(107) . ? C105 C106 1.4055(127) . ? C106 F30 1.3240(103) . ? C197 C198 1.4242(124) . ? C197 C197 1.4416(144) 2 ? C198 C199 1.4293(135) . ? C194 C194 1.4474(169) 2_665 ? C194 C195 1.4768(164) . ? C195 C196 1.4771(162) . ? 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 C71 Au1 C51 171.9(3) . . Y C71 Au1 C61 86.9(3) . . Y C51 Au1 C61 87.9(3) . . Y C71 Au1 P1 95.3(2) . . Y C51 Au1 P1 90.6(2) . . Y C61 Au1 P1 173.1(2) . . Y C101 Au2 C91 87.3(3) . . Y C101 Au2 C81 172.6(3) . . Y C91 Au2 C81 89.0(3) . . Y C101 Au2 P2 91.3(2) . . Y C91 Au2 P2 175.6(2) . . Y C81 Au2 P2 92.8(2) . . Y N1 P1 C21 104.4(4) . . Y N1 P1 C11 109.4(4) . . Y C21 P1 C11 109.1(4) . . Y N1 P1 Au1 113.7(3) . . Y C21 P1 Au1 109.3(3) . . Y C11 P1 Au1 110.7(3) . . Y N2 P2 C41 108.5(4) . . Y N2 P2 C31 101.7(4) . . Y C41 P2 C31 105.8(4) . . Y N2 P2 Au2 117.1(3) . . Y C41 P2 Au2 110.1(3) . . Y C31 P2 Au2 112.9(3) . . Y C1 N1 P1 123.1(6) . . Y C2 N2 P2 130.3(6) . . Y C2 C1 C6 119.7(8) . . ? C2 C1 N1 121.2(8) . . ? C6 C1 N1 119.1(9) . . ? C1 C2 N2 120.0(7) . . ? C1 C2 C3 119.4(8) . . ? N2 C2 C3 120.5(9) . . ? C4 C3 C2 120.6(9) . . ? C5 C4 C3 119.8(8) . . ? C5 C4 C7 119.0(9) . . ? C3 C4 C7 121.2(10) . . ? C6 C5 C4 119.4(9) . . ? C5 C6 C1 121.1(9) . . ? C16 C11 C12 119.3(9) . . ? C16 C11 P1 117.7(7) . . ? C12 C11 P1 122.6(7) . . ? C13 C12 C11 118.8(10) . . ? C14 C13 C12 122.1(10) . . ? C13 C14 C15 119.0(10) . . ? C14 C15 C16 120.0(11) . . ? C15 C16 C11 120.7(10) . . ? C26 C21 C22 119.8(9) . . ? C26 C21 P1 122.3(7) . . ? C22 C21 P1 117.9(7) . . ? C23 C22 C21 118.1(9) . . ? C24 C23 C22 121.5(11) . . ? C23 C24 C25 120.5(11) . . ? C26 C25 C24 119.5(10) . . ? C25 C26 C21 120.6(10) . . ? C32 C31 C36 119.7(10) . . ? C32 C31 P2 121.6(7) . . ? C36 C31 P2 118.5(7) . . ? C31 C32 C33 120.1(9) . . ? C32 C33 C34 119.9(10) . . ? C33 C34 C35 120.1(10) . . ? C36 C35 C34 118.7(10) . . ? C35 C36 C31 121.2(10) . . ? C42 C41 C46 119.6(9) . . ? C42 C41 P2 120.3(7) . . ? C46 C41 P2 119.8(7) . . ? C41 C42 C43 119.3(9) . . ? C44 C43 C42 121.6(10) . . ? C45 C44 C43 119.1(10) . . ? C44 C45 C46 121.9(10) . . ? C41 C46 C45 118.5(9) . . ? C52 C51 C56 115.3(10) . . ? C52 C51 Au1 117.6(7) . . ? C56 C51 Au1 127.1(7) . . ? F1 C52 C51 119.5(9) . . ? F1 C52 C53 116.2(9) . . ? C51 C52 C53 124.3(10) . . ? F2 C53 C54 119.1(10) . . ? F2 C53 C52 122.6(11) . . ? C54 C53 C52 118.3(11) . . ? F3 C54 C53 120.7(10) . . ? F3 C54 C55 119.8(10) . . ? C53 C54 C55 119.2(11) . . ? F4 C55 C56 121.0(11) . . ? F4 C55 C54 119.7(10) . . ? C56 C55 C54 119.2(11) . . ? F5 C56 C51 119.9(9) . . ? F5 C56 C55 116.4(10) . . ? C51 C56 C55 123.6(10) . . ? C62 C61 C66 117.6(10) . . ? C62 C61 Au1 123.8(7) . . ? C66 C61 Au1 118.5(7) . . ? F6 C62 C61 120.2(9) . . ? F6 C62 C63 118.7(10) . . ? C61 C62 C63 121.1(11) . . ? F7 C63 C64 121.7(11) . . ? F7 C63 C62 120.2(12) . . ? C64 C63 C62 118.1(11) . . ? C65 C64 C63 122.9(13) . . ? C65 C64 F8 118.6(11) . . ? C63 C64 F8 118.4(11) . . ? F9 C65 C64 121.9(11) . . ? F9 C65 C66 120.1(12) . . ? C64 C65 C66 118.0(12) . . ? F10 C66 C65 116.8(11) . . ? F10 C66 C61 120.9(9) . . ? C65 C66 C61 122.3(11) . . ? C72 C71 C76 115.8(11) . . ? C72 C71 Au1 120.9(7) . . ? C76 C71 Au1 122.0(8) . . ? F11 C72 C71 119.0(10) . . ? F11 C72 C73 118.7(11) . . ? C71 C72 C73 122.2(12) . . ? C74 C73 F12 121.3(11) . . ? C74 C73 C72 120.8(13) . . ? F12 C73 C72 117.9(13) . . ? F13 C74 C73 121.4(11) . . ? F13 C74 C75 120.3(11) . . ? C73 C74 C75 118.2(13) . . ? C74 C75 C76 121.2(12) . . ? C74 C75 F14 119.0(11) . . ? C76 C75 F14 119.6(13) . . ? F15 C76 C75 118.7(11) . . ? F15 C76 C71 119.7(9) . . ? C75 C76 C71 121.6(12) . . ? C82 C81 C86 117.5(9) . . ? C82 C81 Au2 122.2(6) . . ? C86 C81 Au2 120.2(6) . . ? F16 C82 C81 120.6(8) . . ? F16 C82 C83 118.0(8) . . ? C81 C82 C83 121.5(8) . . ? F17 C83 C84 119.6(9) . . ? F17 C83 C82 120.4(8) . . ? C84 C83 C82 120.1(8) . . ? F18 C84 C83 120.5(8) . . ? F18 C84 C85 119.9(8) . . ? C83 C84 C85 119.6(10) . . ? F19 C85 C84 120.1(9) . . ? F19 C85 C86 119.7(8) . . ? C84 C85 C86 120.2(9) . . ? F20 C86 C81 120.3(9) . . ? F20 C86 C85 118.4(8) . . ? C81 C86 C85 121.2(8) . . ? C92 C91 C96 115.2(9) . . ? C92 C91 Au2 120.7(6) . . ? C96 C91 Au2 124.2(7) . . ? F21 C92 C91 119.4(8) . . ? F21 C92 C93 117.5(8) . . ? C91 C92 C93 123.2(9) . . ? F22 C93 C94 120.5(9) . . ? F22 C93 C92 120.1(9) . . ? C94 C93 C92 119.4(9) . . ? F23 C94 C95 120.3(9) . . ? F23 C94 C93 119.9(9) . . ? C95 C94 C93 119.7(10) . . ? F24 C95 C94 120.3(9) . . ? F24 C95 C96 120.4(9) . . ? C94 C95 C96 119.2(9) . . ? F25 C96 C91 119.7(8) . . ? F25 C96 C95 117.0(8) . . ? C91 C96 C95 123.3(9) . . ? C106 C101 C102 116.6(10) . . ? C106 C101 Au2 117.1(7) . . ? C102 C101 Au2 126.0(7) . . ? F26 C102 C101 120.9(9) . . ? F26 C102 C103 117.1(9) . . ? C101 C102 C103 122.0(9) . . ? F27 C103 C104 120.4(10) . . ? F27 C103 C102 120.1(9) . . ? C104 C103 C102 119.5(10) . . ? F28 C104 C105 119.5(9) . . ? F28 C104 C103 119.9(9) . . ? C105 C104 C103 120.7(11) . . ? F29 C105 C104 120.8(10) . . ? F29 C105 C106 120.4(10) . . ? C104 C105 C106 118.8(9) . . ? F30 C106 C101 120.8(9) . . ? F30 C106 C105 116.8(8) . . ? C101 C106 C105 122.3(9) . . ? C198 C197 C197 122.7(15) . 2 ? C197 C198 C199 122.1(13) . . ? C194 C194 C195 118.4(20) 2_665 . ? C194 C195 C196 97.2(18) . . ? _refine_diff_density_max 2.593 _refine_diff_density_min -2.105 _refine_diff_density_rms 0.185 data_mno126 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C72 H35 Au2 Cl4 F30 N2 P2 S2' _chemical_formula_weight 2159.81 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.651(2) _cell_length_b 16.877(2) _cell_length_c 17.226(2) _cell_angle_alpha 104.44(2) _cell_angle_beta 104.18(2) _cell_angle_gamma 90.93(2) _cell_volume 3713.5(8) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 3 _cell_measurement_theta_max 25 _exptl_crystal_description column _exptl_crystal_colour yellow _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.932 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2078 _exptl_absorpt_coefficient_mu 4.310 _exptl_absorpt_correction_type 'multiple scans (SADABS)' _exptl_absorpt_correction_T_min 0.352 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Siemens SMART' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18143 _diffrn_reflns_av_R_equivalents 0.1145 _diffrn_reflns_av_sigmaI/netI 0.3051 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.25 _diffrn_reflns_theta_max 25.00 _reflns_number_total 12491 _reflns_number_gt 5242 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SAINT' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens XP' _computing_publication_material SHELXL-97 _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. Two extensive regions of poorly defined peaks were tentatively identified and refined as two dichloromethanes and half a hexane (over an inversion centre). ; _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^)+(0.0444P)^2^] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12491 _refine_ls_number_parameters 637 _refine_ls_number_restraints 166 _refine_ls_R_factor_all 0.2037 _refine_ls_R_factor_gt 0.0939 _refine_ls_wR_factor_ref 0.2291 _refine_ls_wR_factor_gt 0.1925 _refine_ls_goodness_of_fit_ref 0.939 _refine_ls_restrained_S_all 0.933 _refine_ls_shift/su_max 1.721 _refine_ls_shift/su_mean 0.030 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 0.10164(6) 0.22379(5) 0.35270(5) 0.0281(3) Uani 1 1 d . . . Au2 Au 0.65085(7) 0.26828(6) 0.16299(5) 0.0282(3) Uani 1 1 d . . . P1 P 0.1564(4) 0.1967(4) 0.1580(3) 0.0282(14) Uani 1 1 d . . . P2 P 0.5931(4) 0.2182(4) 0.3369(3) 0.0274(14) Uani 1 1 d . . . S1 S 0.0486(4) 0.2399(4) 0.2142(3) 0.0309(14) Uani 1 1 d . . . S2 S 0.6989(4) 0.2837(4) 0.3099(3) 0.0320(14) Uani 1 1 d . . . N1 N 0.2756(12) 0.2205(10) 0.2131(9) 0.027(4) Uiso 1 1 d . . . H1 H 0.3130 0.1788 0.2155 0.033 Uiso 1 1 calc R . . N2 N 0.4717(13) 0.2295(11) 0.2947(10) 0.032(4) Uiso 1 1 d . . . H2 H 0.4324 0.1852 0.2645 0.038 Uiso 1 1 calc R . . C11 C 0.3256(16) 0.2990(13) 0.2569(11) 0.030(5) Uiso 1 1 d D . . C12 C 0.4270(17) 0.3076(14) 0.3045(12) 0.038(6) Uiso 1 1 d D . . C13 C 0.4753(18) 0.3855(14) 0.3518(12) 0.044(6) Uiso 1 1 d D . . H13 H 0.5438 0.3886 0.3828 0.052 Uiso 1 1 calc R . . C14 C 0.4286(18) 0.4556(15) 0.3551(13) 0.040(6) Uiso 1 1 d D . . C15 C 0.3293(18) 0.4506(14) 0.3084(13) 0.043(6) Uiso 1 1 d D . . H15 H 0.2959 0.4996 0.3086 0.051 Uiso 1 1 calc R . . C16 C 0.2751(18) 0.3733(14) 0.2596(13) 0.041(6) Uiso 1 1 d D . . H16 H 0.2064 0.3714 0.2294 0.049 Uiso 1 1 calc R . . C17 C 0.485(2) 0.5372(18) 0.4038(16) 0.068(8) Uiso 1 1 d D . . C21 C 0.1407(12) 0.2359(11) 0.0706(12) 0.030(5) Uiso 1 1 d D . . C22 C 0.0475(15) 0.2614(11) 0.0348(11) 0.038(6) Uiso 1 1 d D . . H22 H -0.0054 0.2640 0.0621 0.045 Uiso 1 1 calc R . . C23 C 0.0309(18) 0.2827(13) -0.0384(13) 0.052(7) Uiso 1 1 d D . . H23 H -0.0329 0.3003 -0.0615 0.063 Uiso 1 1 calc R . . C24 C 0.1072(15) 0.2787(16) -0.0790(16) 0.064(8) Uiso 1 1 d D . . H24 H 0.0961 0.2939 -0.1298 0.077 Uiso 1 1 calc R . . C25 C 0.2001(18) 0.2522(15) -0.0455(14) 0.055(7) Uiso 1 1 d D . . H25 H 0.2522 0.2487 -0.0738 0.066 Uiso 1 1 calc R . . C26 C 0.2168(17) 0.2312(14) 0.0285(13) 0.048(7) Uiso 1 1 d D . . H26 H 0.2806 0.2134 0.0512 0.058 Uiso 1 1 calc R . . C31 C 0.1492(11) 0.0868(12) 0.1243(10) 0.022(5) Uiso 1 1 d D . . C32 C 0.2322(16) 0.0486(12) 0.1062(10) 0.041(6) Uiso 1 1 d D . . H32 H 0.2938 0.0795 0.1130 0.050 Uiso 1 1 calc R . . C33 C 0.2230(16) -0.0392(12) 0.0769(11) 0.039(6) Uiso 1 1 d D . . H33 H 0.2797 -0.0661 0.0636 0.047 Uiso 1 1 calc R . . C34 C 0.1323(12) -0.0875(14) 0.0669(12) 0.032(5) Uiso 1 1 d D . . H34 H 0.1278 -0.1458 0.0505 0.039 Uiso 1 1 calc R . . C35 C 0.0486(15) -0.0431(12) 0.0830(12) 0.038(6) Uiso 1 1 d D . . H35 H -0.0152 -0.0725 0.0728 0.046 Uiso 1 1 calc R . . C36 C 0.0571(15) 0.0451(12) 0.1142(11) 0.033(5) Uiso 1 1 d D . . H36 H 0.0013 0.0735 0.1273 0.040 Uiso 1 1 calc R . . C41 C 0.1073(9) 0.0968(13) 0.3189(10) 0.034(6) Uiso 1 1 d D . . C42 C 0.1931(13) 0.0569(11) 0.3107(8) 0.030(6) Uiso 1 1 d D . . C43 C 0.1962(15) -0.0285(12) 0.2890(10) 0.039(6) Uiso 1 1 d D . . C44 C 0.1079(10) -0.0765(16) 0.2756(14) 0.044(7) Uiso 1 1 d D . . C45 C 0.0195(15) -0.0401(11) 0.2828(12) 0.036(6) Uiso 1 1 d D . . C46 C 0.0214(13) 0.0456(10) 0.3047(10) 0.021(5) Uiso 1 1 d D . . F1 F 0.2795(8) 0.1026(7) 0.3221(7) 0.037(3) Uani 1 1 d D . . F2 F 0.2826(10) -0.0600(8) 0.2810(8) 0.053(4) Uani 1 1 d D . . F3 F 0.1081(11) -0.1570(9) 0.2535(9) 0.060(4) Uani 1 1 d D . . F4 F -0.0656(9) -0.0863(8) 0.2684(9) 0.058(4) Uani 1 1 d D . . F5 F -0.0677(8) 0.0784(7) 0.3090(7) 0.037(3) Uani 1 1 d D . . C51 C 0.0978(10) 0.3492(13) 0.3927(10) 0.035(6) Uiso 1 1 d D . . C52 C 0.1843(15) 0.4008(12) 0.4360(9) 0.047(7) Uiso 1 1 d D . . C53 C 0.1849(15) 0.4882(12) 0.4614(11) 0.047(7) Uiso 1 1 d D . . C54 C 0.0942(10) 0.5205(16) 0.4388(13) 0.043(6) Uiso 1 1 d D . . C55 C 0.0050(15) 0.4746(11) 0.3956(12) 0.036(6) Uiso 1 1 d D . . C56 C 0.0089(13) 0.3880(11) 0.3762(11) 0.024(5) Uiso 1 1 d D . . F6 F 0.2732(9) 0.3684(8) 0.4560(7) 0.047(4) Uani 1 1 d D . . F7 F 0.2683(10) 0.5313(8) 0.5039(9) 0.072(5) Uani 1 1 d D . . F8 F 0.0915(12) 0.6008(9) 0.4637(9) 0.071(5) Uani 1 1 d D . . F9 F -0.0812(10) 0.5060(8) 0.3802(8) 0.059(4) Uani 1 1 d D . . F10 F -0.0778(9) 0.3420(7) 0.3359(7) 0.044(4) Uani 1 1 d D . . C61 C 0.1328(10) 0.2210(10) 0.4745(12) 0.028(5) Uiso 1 1 d D . . C62 C 0.0572(14) 0.2283(9) 0.5153(11) 0.040(6) Uiso 1 1 d D . . C63 C 0.0753(15) 0.2278(10) 0.5990(12) 0.046(7) Uiso 1 1 d D . . C64 C 0.1723(10) 0.2206(14) 0.6398(15) 0.047(7) Uiso 1 1 d D . . C65 C 0.2507(15) 0.2129(14) 0.6026(12) 0.041(6) Uiso 1 1 d D . . C66 C 0.2281(14) 0.2132(12) 0.5193(11) 0.030(5) Uiso 1 1 d D . . F11 F -0.0386(9) 0.2339(9) 0.4744(8) 0.058(4) Uani 1 1 d D . . F12 F -0.0016(11) 0.2344(10) 0.6342(9) 0.078(5) Uani 1 1 d D . . F13 F 0.1939(11) 0.2184(8) 0.7200(8) 0.062(4) Uani 1 1 d D . . F14 F 0.3442(10) 0.2057(9) 0.6426(8) 0.060(4) Uani 1 1 d D . . F15 F 0.3049(9) 0.2040(8) 0.4828(7) 0.049(4) Uani 1 1 d D . . C71 C 0.5968(11) 0.1095(12) 0.3047(10) 0.025(5) Uiso 1 1 d D . . C72 C 0.6898(15) 0.0747(12) 0.3024(10) 0.037(6) Uiso 1 1 d D . . H72 H 0.7489 0.1097 0.3112 0.045 Uiso 1 1 calc R . . C73 C 0.6968(15) -0.0054(12) 0.2885(10) 0.033(6) Uiso 1 1 d D . . H73 H 0.7612 -0.0262 0.2889 0.039 Uiso 1 1 calc R . . C74 C 0.6153(12) -0.0586(14) 0.2737(12) 0.036(6) Uiso 1 1 d D . . H74 H 0.6216 -0.1161 0.2629 0.044 Uiso 1 1 calc R . . C75 C 0.5249(15) -0.0282(12) 0.2747(12) 0.036(6) Uiso 1 1 d D . . H75 H 0.4668 -0.0653 0.2629 0.043 Uiso 1 1 calc R . . C76 C 0.5140(15) 0.0529(11) 0.2918(11) 0.030(5) Uiso 1 1 d D . . H76 H 0.4497 0.0721 0.2953 0.035 Uiso 1 1 calc R . . C81 C 0.6150(13) 0.2470(11) 0.4481(13) 0.029(6) Uiso 1 1 d D . . C82 C 0.7111(18) 0.2665(11) 0.4978(13) 0.053(7) Uiso 1 1 d D . . H82 H 0.7652 0.2723 0.4734 0.064 Uiso 1 1 calc R . . C83 C 0.7328(19) 0.2783(13) 0.5851(13) 0.057(7) Uiso 1 1 d D . . H83 H 0.8003 0.2919 0.6186 0.068 Uiso 1 1 calc R . . C84 C 0.6545(15) 0.2696(14) 0.6202(17) 0.059(8) Uiso 1 1 d D . . H84 H 0.6679 0.2770 0.6785 0.071 Uiso 1 1 calc R . . C85 C 0.5575(19) 0.2505(15) 0.5719(14) 0.057(8) Uiso 1 1 d D . . H85 H 0.5030 0.2463 0.5963 0.069 Uiso 1 1 calc R . . C86 C 0.5390(18) 0.2370(14) 0.4844(13) 0.054(7) Uiso 1 1 d D . . H86 H 0.4720 0.2206 0.4505 0.065 Uiso 1 1 calc R . . C91 C 0.6222(9) 0.2650(9) 0.0403(12) 0.026(5) Uiso 1 1 d D . . C92 C 0.5248(13) 0.2627(8) -0.0063(10) 0.026(5) Uiso 1 1 d D . . C93 C 0.5037(15) 0.2578(10) -0.0907(11) 0.042(6) Uiso 1 1 d D . . C94 C 0.5828(10) 0.2546(13) -0.1271(14) 0.041(6) Uiso 1 1 d D . . C95 C 0.6811(15) 0.2583(14) -0.0814(12) 0.042(7) Uiso 1 1 d D . . C96 C 0.6997(14) 0.2618(13) 0.0028(11) 0.033(6) Uiso 1 1 d D . . F16 F 0.7969(9) 0.2654(9) 0.0447(8) 0.054(4) Uani 1 1 d D . . F17 F 0.7575(10) 0.2556(9) -0.1186(9) 0.068(5) Uani 1 1 d D . . F18 F 0.5625(11) 0.2496(9) -0.2105(7) 0.060(4) Uani 1 1 d D . . F19 F 0.4083(10) 0.2557(9) -0.1357(7) 0.057(4) Uani 1 1 d D . . F20 F 0.4460(8) 0.2645(7) 0.0269(7) 0.039(3) Uani 1 1 d D . . C101 C 0.6461(9) 0.1434(13) 0.1294(10) 0.028(5) Uiso 1 1 d D . . C102 C 0.5593(13) 0.0920(11) 0.1131(8) 0.029(5) Uiso 1 1 d D . . C103 C 0.5551(13) 0.0106(10) 0.0947(9) 0.028(5) Uiso 1 1 d D . . C104 C 0.6430(9) -0.0307(14) 0.0899(13) 0.035(6) Uiso 1 1 d D . . C105 C 0.7326(13) 0.0191(11) 0.1052(12) 0.029(5) Uiso 1 1 d D . . C106 C 0.7321(14) 0.1007(11) 0.1231(12) 0.032(6) Uiso 1 1 d D . . F21 F 0.4696(8) 0.1257(7) 0.1170(7) 0.042(3) Uani 1 1 d D . . F22 F 0.4686(9) -0.0381(7) 0.0808(7) 0.039(3) Uani 1 1 d D . . F23 F 0.6419(10) -0.1138(8) 0.0713(7) 0.050(4) Uani 1 1 d D . . F24 F 0.8191(10) -0.0192(9) 0.1033(8) 0.055(4) Uani 1 1 d D . . F25 F 0.8238(9) 0.1451(7) 0.1419(8) 0.046(4) Uani 1 1 d D . . C111 C 0.6499(10) 0.3958(14) 0.1881(10) 0.040(6) Uiso 1 1 d D . . C112 C 0.7339(17) 0.4432(13) 0.2051(9) 0.058(8) Uiso 1 1 d D . . C113 C 0.7326(18) 0.5322(14) 0.2277(11) 0.064(8) Uiso 1 1 d D . . C114 C 0.6464(11) 0.5648(19) 0.2323(16) 0.062(8) Uiso 1 1 d D . . C115 C 0.5623(18) 0.5180(14) 0.2173(14) 0.054(8) Uiso 1 1 d D . . C116 C 0.5634(17) 0.4291(13) 0.1909(14) 0.052(7) Uiso 1 1 d D . . F26 F 0.8231(11) 0.4121(9) 0.2021(9) 0.064(4) Uani 1 1 d D . . F27 F 0.8215(13) 0.5788(10) 0.2443(10) 0.097(6) Uani 1 1 d D . . F28 F 0.6433(14) 0.6476(9) 0.2521(10) 0.093(6) Uani 1 1 d D . . F29 F 0.4711(13) 0.5512(10) 0.2176(9) 0.091(7) Uani 1 1 d D . . F30 F 0.4734(11) 0.3861(8) 0.1722(8) 0.059(4) Uani 1 1 d D . . C198 C 0.028(7) 0.556(2) 0.235(5) 0.48(7) Uiso 1 1 d D . . Cl1 Cl 0.0465(17) 0.4630(13) 0.1576(13) 0.290(10) Uiso 1 1 d D . . Cl2 Cl 0.1128(13) 0.6256(10) 0.2077(10) 0.212(7) Uiso 1 1 d D . . C199 C 0.717(2) 0.514(3) -0.059(3) 0.19(2) Uiso 1 1 d D . . Cl3 Cl 0.8143(17) 0.4727(14) 0.0104(14) 0.307(11) Uiso 1 1 d D . . Cl4 Cl 0.6194(12) 0.5202(10) 0.0000(9) 0.199(6) Uiso 1 1 d D . . C195 C -0.0734(9) 0.0077(17) 0.4923(16) 0.068(8) Uiso 1 1 d D . . C196 C -0.2099(16) 0.037(2) 0.508(2) 0.098(11) Uiso 1 1 d D . . C197 C -0.353(2) 0.0055(19) 0.5067(18) 0.079(9) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0240(6) 0.0298(6) 0.0312(6) 0.0046(5) 0.0116(5) 0.0016(4) Au2 0.0283(6) 0.0283(6) 0.0293(6) 0.0067(5) 0.0107(5) 0.0002(5) P1 0.026(3) 0.025(4) 0.028(3) 0.002(3) 0.002(3) 0.001(3) P2 0.015(3) 0.036(4) 0.029(3) 0.007(3) 0.004(3) 0.000(3) S1 0.024(3) 0.038(4) 0.030(3) 0.009(3) 0.006(3) 0.008(3) S2 0.026(3) 0.041(4) 0.032(3) 0.016(3) 0.007(3) -0.007(3) F1 0.021(7) 0.038(9) 0.046(8) -0.003(6) 0.013(6) -0.003(6) F2 0.055(10) 0.036(9) 0.072(10) 0.015(8) 0.019(8) 0.020(8) F3 0.069(11) 0.041(10) 0.081(11) 0.022(8) 0.035(9) 0.014(8) F4 0.035(9) 0.048(10) 0.097(12) 0.018(9) 0.029(9) 0.002(7) F5 0.019(7) 0.024(8) 0.062(9) -0.001(7) 0.013(7) -0.003(6) F6 0.028(8) 0.050(9) 0.058(9) 0.003(7) 0.014(7) 0.002(7) F7 0.046(10) 0.042(10) 0.098(12) -0.024(8) 0.011(9) -0.029(8) F8 0.089(13) 0.043(11) 0.084(11) 0.006(9) 0.036(10) 0.017(9) F9 0.039(9) 0.055(11) 0.077(10) 0.008(8) 0.014(8) 0.016(8) F10 0.037(8) 0.043(9) 0.047(8) 0.003(7) 0.009(7) 0.000(7) F11 0.040(9) 0.085(12) 0.065(10) 0.025(9) 0.036(8) 0.016(8) F12 0.079(12) 0.114(15) 0.068(10) 0.030(10) 0.062(10) 0.006(10) F13 0.093(12) 0.064(11) 0.032(8) 0.025(7) 0.009(8) -0.025(9) F14 0.050(10) 0.086(12) 0.047(9) 0.035(8) 0.003(8) 0.002(9) F15 0.032(8) 0.079(11) 0.046(8) 0.028(8) 0.015(7) 0.000(7) F16 0.031(8) 0.082(12) 0.063(9) 0.033(9) 0.019(8) 0.012(8) F17 0.060(11) 0.094(13) 0.080(11) 0.039(10) 0.053(10) 0.024(10) F18 0.076(11) 0.080(12) 0.035(8) 0.024(8) 0.023(8) 0.025(9) F19 0.043(9) 0.092(12) 0.036(8) 0.029(8) 0.002(7) 0.003(8) F20 0.025(7) 0.052(9) 0.048(8) 0.022(7) 0.018(7) 0.006(6) F21 0.024(7) 0.048(9) 0.057(9) 0.017(7) 0.013(7) 0.006(7) F22 0.042(8) 0.040(9) 0.035(7) 0.010(6) 0.011(6) -0.009(6) F23 0.068(10) 0.033(9) 0.048(8) 0.008(7) 0.017(8) 0.016(8) F24 0.046(10) 0.066(11) 0.067(10) 0.021(8) 0.036(8) 0.026(8) F25 0.030(8) 0.036(9) 0.070(10) 0.012(7) 0.011(7) -0.003(7) F26 0.060(11) 0.060(11) 0.077(11) 0.025(9) 0.024(9) -0.011(8) F27 0.108(15) 0.065(13) 0.110(14) 0.032(11) 0.008(12) -0.046(11) F28 0.130(17) 0.027(11) 0.094(13) -0.008(9) 0.003(12) -0.010(10) F29 0.112(16) 0.074(14) 0.081(12) 0.011(10) 0.021(11) 0.060(13) F30 0.058(11) 0.048(10) 0.067(10) 0.009(8) 0.010(9) 0.007(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 Au1 C61 2.048(19) . Y Au1 C51 2.06(2) . Y Au1 C41 2.08(2) . Y Au1 S1 2.403(5) . Y Au2 C91 2.039(19) . Y Au2 C101 2.04(2) . Y Au2 C111 2.09(2) . Y Au2 S2 2.400(5) . Y P1 N1 1.655(17) . Y P1 C21 1.76(2) . Y P1 C31 1.79(2) . Y P1 S1 2.005(8) . Y P2 N2 1.674(17) . Y P2 C71 1.78(2) . Y P2 C81 1.80(2) . Y P2 S2 2.013(8) . Y N1 C11 1.42(3) . ? N2 C12 1.45(2) . ? C11 C12 1.41(3) . ? C11 C16 1.44(3) . ? C12 C13 1.42(3) . ? C13 C14 1.35(3) . ? C14 C15 1.39(3) . ? C14 C17 1.50(4) . ? C15 C16 1.44(3) . ? C21 C22 1.396(19) . ? C21 C26 1.40(2) . ? C22 C23 1.36(2) . ? C23 C24 1.38(2) . ? C24 C25 1.39(2) . ? C25 C26 1.37(2) . ? C31 C32 1.376(19) . ? C31 C36 1.38(2) . ? C32 C33 1.43(2) . ? C33 C34 1.42(2) . ? C34 C35 1.42(2) . ? C35 C36 1.44(2) . ? C41 C46 1.38(2) . ? C41 C42 1.381(19) . ? C42 F1 1.344(18) . ? C42 C43 1.40(2) . ? C43 F2 1.326(19) . ? C43 C44 1.38(2) . ? C44 F3 1.32(3) . ? C44 C45 1.38(2) . ? C45 F4 1.32(2) . ? C45 C46 1.40(2) . ? C46 F5 1.356(17) . ? C51 C52 1.39(2) . ? C51 C56 1.389(19) . ? C52 F6 1.342(18) . ? C52 C53 1.43(2) . ? C53 F7 1.29(2) . ? C53 C54 1.37(2) . ? C54 F8 1.32(3) . ? C54 C55 1.37(2) . ? C55 F9 1.294(19) . ? C55 C56 1.42(2) . ? C56 F10 1.337(18) . ? C61 C66 1.367(19) . ? C61 C62 1.38(2) . ? C62 F11 1.341(18) . ? C62 C63 1.41(2) . ? C63 F12 1.33(2) . ? C63 C64 1.36(2) . ? C64 F13 1.35(2) . ? C64 C65 1.37(2) . ? C65 F14 1.318(19) . ? C65 C66 1.39(2) . ? C66 F15 1.340(18) . ? C71 C76 1.41(2) . ? C71 C72 1.414(19) . ? C72 C73 1.32(2) . ? C73 C74 1.35(2) . ? C74 C75 1.348(19) . ? C75 C76 1.35(2) . ? C81 C82 1.36(2) . ? C81 C86 1.37(2) . ? C82 C83 1.42(2) . ? C83 C84 1.37(2) . ? C84 C85 1.36(2) . ? C85 C86 1.42(2) . ? C91 C96 1.365(19) . ? C91 C92 1.368(19) . ? C92 F20 1.334(18) . ? C92 C93 1.39(2) . ? C93 F19 1.337(19) . ? C93 C94 1.37(2) . ? C94 C95 1.37(2) . ? C94 F18 1.38(2) . ? C95 F17 1.35(2) . ? C95 C96 1.39(2) . ? C96 F16 1.338(18) . ? C101 C102 1.38(2) . ? C101 C106 1.40(2) . ? C102 C103 1.33(2) . ? C102 F21 1.368(18) . ? C103 F22 1.364(18) . ? C103 C104 1.41(2) . ? C104 F23 1.36(2) . ? C104 C105 1.40(2) . ? C105 C106 1.33(2) . ? C105 F24 1.360(18) . ? C106 F25 1.372(19) . ? C111 C112 1.32(2) . ? C111 C116 1.32(2) . ? C112 F26 1.34(2) . ? C112 C113 1.46(3) . ? C113 C114 1.32(2) . ? C113 F27 1.36(2) . ? C114 C115 1.32(2) . ? C114 F28 1.36(3) . ? C115 F29 1.37(2) . ? C115 C116 1.46(3) . ? C116 F30 1.34(2) . ? C198 Cl2 1.85(3) . ? C198 Cl1 1.85(3) . ? C199 Cl3 1.83(3) . ? C199 Cl4 1.85(3) . ? C195 C195 1.986(18) 2_556 ? C195 C196 1.999(16) . ? C196 C197 2.005(18) . ? 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 C61 Au1 C51 87.7(6) . . Y C61 Au1 C41 89.2(6) . . Y C51 Au1 C41 176.9(6) . . Y C61 Au1 S1 172.3(4) . . Y C51 Au1 S1 86.5(4) . . Y C41 Au1 S1 96.5(4) . . Y C91 Au2 C101 88.1(6) . . Y C91 Au2 C111 87.8(6) . . Y C101 Au2 C111 175.6(6) . . Y C91 Au2 S2 173.7(4) . . Y C101 Au2 S2 96.2(4) . . Y C111 Au2 S2 88.0(5) . . Y N1 P1 C21 107.7(8) . . Y N1 P1 C31 102.8(8) . . Y C21 P1 C31 108.6(8) . . Y N1 P1 S1 117.0(6) . . Y C21 P1 S1 106.8(6) . . Y C31 P1 S1 113.7(6) . . Y N2 P2 C71 101.6(8) . . Y N2 P2 C81 108.5(8) . . Y C71 P2 C81 107.6(8) . . Y N2 P2 S2 117.0(7) . . Y C71 P2 S2 114.9(6) . . Y C81 P2 S2 106.9(7) . . Y P1 S1 Au1 106.3(3) . . Y P2 S2 Au2 107.4(3) . . Y C11 N1 P1 128.8(14) . . ? C12 N2 P2 124.3(16) . . ? N1 C11 C12 121.1(18) . . ? N1 C11 C16 122.5(19) . . ? C12 C11 C16 116(2) . . ? C11 C12 C13 121(2) . . ? C11 C12 N2 111.6(19) . . ? C13 C12 N2 127(2) . . ? C14 C13 C12 123(2) . . ? C13 C14 C15 118(2) . . ? C13 C14 C17 121(2) . . ? C15 C14 C17 121(2) . . ? C14 C15 C16 122(2) . . ? C11 C16 C15 120(2) . . ? C22 C21 C26 118(2) . . ? C22 C21 P1 120.9(14) . . ? C26 C21 P1 120.3(14) . . ? C23 C22 C21 121.4(19) . . ? C22 C23 C24 120(2) . . ? C23 C24 C25 120(3) . . ? C26 C25 C24 120(2) . . ? C25 C26 C21 120.6(19) . . ? C32 C31 C36 123(2) . . ? C32 C31 P1 119.5(14) . . ? C36 C31 P1 117.0(13) . . ? C31 C32 C33 118.2(19) . . ? C34 C33 C32 122.4(19) . . ? C33 C34 C35 116(2) . . ? C34 C35 C36 122.3(18) . . ? C31 C36 C35 117.7(17) . . ? C46 C41 C42 115(2) . . ? C46 C41 Au1 120.2(12) . . ? C42 C41 Au1 125.1(13) . . ? F1 C42 C41 118.1(16) . . ? F1 C42 C43 117.3(15) . . ? C41 C42 C43 124.6(18) . . ? F2 C43 C44 122.6(19) . . ? F2 C43 C42 119.2(17) . . ? C44 C43 C42 118.2(19) . . ? F3 C44 C43 119.4(16) . . ? F3 C44 C45 120.6(16) . . ? C43 C44 C45 120(2) . . ? F4 C45 C44 119.9(18) . . ? F4 C45 C46 121.0(16) . . ? C44 C45 C46 119.1(19) . . ? F5 C46 C41 119.5(16) . . ? F5 C46 C45 116.9(15) . . ? C41 C46 C45 123.6(17) . . ? C52 C51 C56 115(2) . . ? C52 C51 Au1 122.2(12) . . ? C56 C51 Au1 122.4(13) . . ? F6 C52 C51 119.5(17) . . ? F6 C52 C53 117.0(17) . . ? C51 C52 C53 123.5(18) . . ? F7 C53 C54 124.2(19) . . ? F7 C53 C52 119.4(17) . . ? C54 C53 C52 116.4(19) . . ? F8 C54 C53 117.9(16) . . ? F8 C54 C55 117.8(15) . . ? C53 C54 C55 124(2) . . ? F9 C55 C54 123.1(18) . . ? F9 C55 C56 120.2(17) . . ? C54 C55 C56 116.3(18) . . ? F10 C56 C51 118.8(16) . . ? F10 C56 C55 117.2(15) . . ? C51 C56 C55 123.9(17) . . ? C66 C61 C62 117(2) . . ? C66 C61 Au1 122.6(12) . . ? C62 C61 Au1 120.5(12) . . ? F11 C62 C61 120.0(16) . . ? F11 C62 C63 117.5(17) . . ? C61 C62 C63 122.4(18) . . ? F12 C63 C64 123.6(18) . . ? F12 C63 C62 119.1(17) . . ? C64 C63 C62 117.3(19) . . ? F13 C64 C63 119.9(16) . . ? F13 C64 C65 117.2(15) . . ? C63 C64 C65 123(2) . . ? F14 C65 C64 122.4(18) . . ? F14 C65 C66 120.4(17) . . ? C64 C65 C66 117.2(18) . . ? F15 C66 C61 120.0(16) . . ? F15 C66 C65 116.8(15) . . ? C61 C66 C65 123.2(17) . . ? C76 C71 C72 115.0(19) . . ? C76 C71 P2 124.0(13) . . ? C72 C71 P2 120.4(14) . . ? C73 C72 C71 121.7(19) . . ? C72 C73 C74 122(2) . . ? C75 C74 C73 118(2) . . ? C76 C75 C74 122(2) . . ? C75 C76 C71 120.6(18) . . ? C82 C81 C86 118(2) . . ? C82 C81 P2 120.4(15) . . ? C86 C81 P2 120.9(16) . . ? C81 C82 C83 122(2) . . ? C84 C83 C82 119(2) . . ? C85 C84 C83 120(3) . . ? C84 C85 C86 119(2) . . ? C81 C86 C85 122(2) . . ? C96 C91 C92 119(2) . . ? C96 C91 Au2 120.3(12) . . ? C92 C91 Au2 120.6(12) . . ? F20 C92 C91 121.6(15) . . ? F20 C92 C93 117.1(15) . . ? C91 C92 C93 121.3(17) . . ? F19 C93 C94 120.5(17) . . ? F19 C93 C92 120.8(16) . . ? C94 C93 C92 118.6(18) . . ? C95 C94 C93 121(2) . . ? C95 C94 F18 119.9(15) . . ? C93 C94 F18 119.0(14) . . ? F17 C95 C94 119.9(17) . . ? F17 C95 C96 121.1(17) . . ? C94 C95 C96 118.9(19) . . ? F16 C96 C91 122.3(16) . . ? F16 C96 C95 116.7(16) . . ? C91 C96 C95 120.9(17) . . ? C102 C101 C106 113(2) . . ? C102 C101 Au2 124.1(12) . . ? C106 C101 Au2 122.8(12) . . ? C103 C102 F21 115.7(16) . . ? C103 C102 C101 125.2(17) . . ? F21 C102 C101 119.1(16) . . ? C102 C103 F22 123.6(16) . . ? C102 C103 C104 120.6(18) . . ? F22 C103 C104 115.8(16) . . ? F23 C104 C105 121.5(14) . . ? F23 C104 C103 122.4(15) . . ? C105 C104 C103 116(2) . . ? C106 C105 F24 122.0(16) . . ? C106 C105 C104 120.7(17) . . ? F24 C105 C104 117.2(17) . . ? C105 C106 F25 117.1(16) . . ? C105 C106 C101 124.4(18) . . ? F25 C106 C101 118.4(16) . . ? C112 C111 C116 120(3) . . ? C112 C111 Au2 121.3(16) . . ? C116 C111 Au2 118.8(15) . . ? C111 C112 F26 122(2) . . ? C111 C112 C113 120(2) . . ? F26 C112 C113 117.6(19) . . ? C114 C113 F27 122(2) . . ? C114 C113 C112 119(2) . . ? F27 C113 C112 118(2) . . ? C115 C114 C113 121(3) . . ? C115 C114 F28 119.1(19) . . ? C113 C114 F28 120(2) . . ? C114 C115 F29 121(2) . . ? C114 C115 C116 120(2) . . ? F29 C115 C116 118.8(19) . . ? C111 C116 F30 124(2) . . ? C111 C116 C115 120(2) . . ? F30 C116 C115 115.8(18) . . ? Cl2 C198 Cl1 95(3) . . ? Cl3 C199 Cl4 98(2) . . ? C195 C195 C196 165(3) 2_556 . ? C195 C196 C197 152(2) . . ? _diffrn_measured_fraction_theta_max 0.955 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.955 _refine_diff_density_max 2.132 _refine_diff_density_min -2.118 _refine_diff_density_rms 0.278 data_tejas _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C96 H68 Au3 F30 N2 O2 P3' _chemical_formula_weight 2535.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.0004(10) _cell_length_b 15.307(2) _cell_length_c 23.393(3) _cell_angle_alpha 87.517(10) _cell_angle_beta 72.928(10) _cell_angle_gamma 62.925(10) _cell_volume 4546.2(9) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 28 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.852 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2452 _exptl_absorpt_coefficient_mu 4.994 _exptl_absorpt_correction_type 'multiple scans (Siemens SADABS)' _exptl_absorpt_correction_T_min 0.714 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Siemens SMART' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 47095 _diffrn_reflns_av_R_equivalents 0.0517 _diffrn_reflns_av_sigmaI/netI 0.0825 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 28.29 _reflns_number_total 20440 _reflns_number_gt 14562 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SMART' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens XP' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The structure contains two molecules of diisopropyl ether, which are moderately well resolved. One of them has a methyl group disordered over two positions. Some hydrogens associated with this disorder were not included in the refinement. ; _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^)+(0.0214P)^2^+3.4779P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20440 _refine_ls_number_parameters 1225 _refine_ls_number_restraints 1256 _refine_ls_R_factor_all 0.0824 _refine_ls_R_factor_gt 0.0445 _refine_ls_wR_factor_ref 0.0836 _refine_ls_wR_factor_gt 0.0724 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.495730(18) 0.269701(16) 0.302967(11) 0.02439(6) Uani 1 1 d . . . Au2 Au 0.875531(17) 0.058065(15) 0.325064(10) 0.01881(6) Uani 1 1 d . . . Au3 Au 0.589229(18) 0.544178(16) 0.171012(10) 0.02186(6) Uani 1 1 d . . . P1 P 0.35629(12) 0.29799(11) 0.27375(7) 0.0263(4) Uani 1 1 d . . . P2 P 0.69123(11) 0.12150(10) 0.34264(6) 0.0189(3) Uani 1 1 d U . . P3 P 0.72665(12) 0.39936(11) 0.18825(7) 0.0220(3) Uani 1 1 d U . . N2 N 0.7013(4) 0.3440(3) 0.24887(19) 0.0233(11) Uani 1 1 d U . . H2 H 0.7054 0.2864 0.2410 0.028 Uiso 1 1 calc R . . N1 N 0.6309(3) 0.2360(3) 0.3271(2) 0.0197(10) Uani 1 1 d U . . C1 C 0.6401(4) 0.3153(4) 0.3515(2) 0.0185(11) Uani 1 1 d DU . . C2 C 0.6742(4) 0.3718(4) 0.3110(2) 0.0204(12) Uani 1 1 d DU . . C3 C 0.6840(4) 0.4494(4) 0.3321(3) 0.0240(13) Uani 1 1 d DU . . H3 H 0.7084 0.4869 0.3044 0.029 Uiso 1 1 calc R . . C4 C 0.6584(4) 0.4723(4) 0.3928(2) 0.0245(13) Uani 1 1 d DU . . H4 H 0.6643 0.5261 0.4068 0.029 Uiso 1 1 calc R . . C5 C 0.6241(4) 0.4177(4) 0.4337(3) 0.0264(13) Uani 1 1 d DU . . H5 H 0.6066 0.4339 0.4756 0.032 Uiso 1 1 calc R . . C6 C 0.6153(4) 0.3389(4) 0.4130(2) 0.0249(13) Uani 1 1 d DU . . H6 H 0.5923 0.3009 0.4409 0.030 Uiso 1 1 calc R . . C11 C 0.3935(4) 0.2535(4) 0.1948(3) 0.0302(14) Uani 1 1 d DU . . C12 C 0.4251(5) 0.3039(5) 0.1496(3) 0.0431(17) Uani 1 1 d DU . . H12 H 0.4267 0.3625 0.1598 0.052 Uiso 1 1 calc R . . C13 C 0.4541(6) 0.2706(6) 0.0901(3) 0.060(2) Uani 1 1 d DU . . H13 H 0.4750 0.3064 0.0594 0.072 Uiso 1 1 calc R . . C14 C 0.4529(7) 0.1848(6) 0.0752(3) 0.067(3) Uani 1 1 d DU . . H14 H 0.4714 0.1624 0.0341 0.080 Uiso 1 1 calc R . . C15 C 0.4249(7) 0.1314(7) 0.1198(3) 0.071(3) Uani 1 1 d DU . . H15 H 0.4265 0.0712 0.1094 0.085 Uiso 1 1 calc R . . C16 C 0.3945(6) 0.1659(5) 0.1794(3) 0.0476(19) Uani 1 1 d DU . . H16 H 0.3742 0.1299 0.2101 0.057 Uiso 1 1 calc R . . C21 C 0.2614(4) 0.4272(4) 0.2812(3) 0.0294(14) Uani 1 1 d DU . . C22 C 0.2428(5) 0.4869(4) 0.3297(3) 0.0398(16) Uani 1 1 d DU . . H22 H 0.2807 0.4608 0.3578 0.048 Uiso 1 1 calc R . . C23 C 0.1680(5) 0.5865(5) 0.3380(3) 0.053(2) Uani 1 1 d DU . . H23 H 0.1535 0.6280 0.3720 0.063 Uiso 1 1 calc R . . C24 C 0.1157(5) 0.6236(5) 0.2962(3) 0.0517(19) Uani 1 1 d DU . . H24 H 0.0660 0.6914 0.3012 0.062 Uiso 1 1 calc R . . C25 C 0.1343(5) 0.5642(5) 0.2479(4) 0.0506(19) Uani 1 1 d DU . . H25 H 0.0968 0.5904 0.2196 0.061 Uiso 1 1 calc R . . C26 C 0.2079(5) 0.4654(5) 0.2399(3) 0.0452(18) Uani 1 1 d DU . . H26 H 0.2215 0.4241 0.2060 0.054 Uiso 1 1 calc R . . C31 C 0.2840(4) 0.2354(4) 0.3154(3) 0.0283(14) Uani 1 1 d DU . . C32 C 0.3366(5) 0.1455(5) 0.3355(3) 0.0423(17) Uani 1 1 d DU . . H32 H 0.4101 0.1182 0.3293 0.051 Uiso 1 1 calc R . . C33 C 0.2825(6) 0.0949(5) 0.3648(3) 0.0484(18) Uani 1 1 d DU . . H33 H 0.3192 0.0324 0.3776 0.058 Uiso 1 1 calc R . . C34 C 0.1757(6) 0.1354(5) 0.3751(3) 0.053(2) Uani 1 1 d DU . . H34 H 0.1383 0.1017 0.3962 0.064 Uiso 1 1 calc R . . C35 C 0.1232(5) 0.2241(5) 0.3551(3) 0.0476(18) Uani 1 1 d DU . . H35 H 0.0496 0.2514 0.3618 0.057 Uiso 1 1 calc R . . C36 C 0.1770(5) 0.2739(5) 0.3253(3) 0.0379(16) Uani 1 1 d DU . . H36 H 0.1401 0.3353 0.3113 0.046 Uiso 1 1 calc R . . C41 C 0.6260(5) 0.1037(4) 0.4175(3) 0.0268(13) Uani 1 1 d DU . . C42 C 0.5228(5) 0.1715(5) 0.4483(3) 0.0357(15) Uani 1 1 d DU . . H42 H 0.4855 0.2272 0.4298 0.043 Uiso 1 1 calc R . . C43 C 0.4740(6) 0.1580(6) 0.5060(3) 0.0500(19) Uani 1 1 d DU . . H43 H 0.4035 0.2039 0.5269 0.060 Uiso 1 1 calc R . . C44 C 0.5290(6) 0.0778(6) 0.5322(3) 0.058(2) Uani 1 1 d DU . . H44 H 0.4963 0.0695 0.5721 0.070 Uiso 1 1 calc R . . C45 C 0.6303(7) 0.0089(6) 0.5024(3) 0.0510(19) Uani 1 1 d DU . . H45 H 0.6664 -0.0470 0.5211 0.061 Uiso 1 1 calc R . . C46 C 0.6801(5) 0.0215(5) 0.4443(3) 0.0338(15) Uani 1 1 d DU . . H46 H 0.7501 -0.0256 0.4233 0.041 Uiso 1 1 calc R . . C51 C 0.6659(4) 0.0522(4) 0.2931(2) 0.0193(12) Uani 1 1 d DU . . C52 C 0.6341(4) -0.0184(4) 0.3142(3) 0.0299(14) Uani 1 1 d DU . . H52 H 0.6242 -0.0307 0.3551 0.036 Uiso 1 1 calc R . . C53 C 0.6164(5) -0.0714(4) 0.2758(3) 0.0385(16) Uani 1 1 d DU . . H53 H 0.5950 -0.1199 0.2905 0.046 Uiso 1 1 calc R . . C54 C 0.6297(6) -0.0539(5) 0.2169(3) 0.0460(18) Uani 1 1 d DU . . H54 H 0.6160 -0.0892 0.1910 0.055 Uiso 1 1 calc R . . C55 C 0.6631(5) 0.0149(5) 0.1948(3) 0.0366(15) Uani 1 1 d DU . . H55 H 0.6735 0.0260 0.1536 0.044 Uiso 1 1 calc R . . C56 C 0.6815(5) 0.0676(4) 0.2327(2) 0.0256(13) Uani 1 1 d DU . . H56 H 0.7048 0.1146 0.2173 0.031 Uiso 1 1 calc R . . C61 C 0.8665(4) 0.1268(4) 0.4024(2) 0.0222(12) Uani 1 1 d DU . . C62 C 0.8640(4) 0.2175(4) 0.4050(3) 0.0286(14) Uani 1 1 d DU . . C63 C 0.8638(4) 0.2608(4) 0.4558(3) 0.0335(15) Uani 1 1 d DU . . C64 C 0.8666(5) 0.2117(5) 0.5064(3) 0.0390(16) Uani 1 1 d DU . . C65 C 0.8717(5) 0.1203(5) 0.5058(3) 0.0336(15) Uani 1 1 d DU . . C66 C 0.8719(5) 0.0792(4) 0.4543(3) 0.0277(13) Uani 1 1 d DU . . F1 F 0.8654(3) 0.2663(2) 0.35563(15) 0.0336(8) Uani 1 1 d DU . . F2 F 0.8617(3) 0.3497(3) 0.45596(18) 0.0497(11) Uani 1 1 d DU . . F3 F 0.8654(4) 0.2538(3) 0.55620(18) 0.0621(13) Uani 1 1 d DU . . F4 F 0.8760(3) 0.0709(3) 0.55490(16) 0.0499(11) Uani 1 1 d DU . . F5 F 0.8829(3) -0.0136(2) 0.45549(15) 0.0370(9) Uani 1 1 d DU . . C71 C 0.9076(4) -0.0273(4) 0.2484(2) 0.0238(12) Uani 1 1 d DU . . C72 C 0.9060(4) -0.1170(4) 0.2530(3) 0.0291(14) Uani 1 1 d DU . . C73 C 0.9341(5) -0.1795(4) 0.2031(3) 0.0351(15) Uani 1 1 d DU . . C74 C 0.9656(5) -0.1533(5) 0.1468(3) 0.0429(17) Uani 1 1 d DU . . C75 C 0.9686(5) -0.0646(5) 0.1401(3) 0.0381(16) Uani 1 1 d DU . . C76 C 0.9389(5) -0.0033(4) 0.1908(3) 0.0284(14) Uani 1 1 d DU . . F6 F 0.8758(3) -0.1453(2) 0.30771(16) 0.0362(9) Uani 1 1 d DU . . F7 F 0.9317(3) -0.2663(3) 0.20919(19) 0.0544(12) Uani 1 1 d DU . . F8 F 0.9984(4) -0.2163(3) 0.09813(18) 0.0674(14) Uani 1 1 d DU . . F9 F 0.9988(4) -0.0391(3) 0.08531(17) 0.0623(13) Uani 1 1 d DU . . F10 F 0.9410(3) 0.0835(3) 0.18293(15) 0.0449(10) Uani 1 1 d DU . . C81 C 1.0364(4) 0.0017(4) 0.3039(2) 0.0243(13) Uani 1 1 d DU . . C82 C 1.0912(4) 0.0499(4) 0.2722(2) 0.0272(13) Uani 1 1 d DU . . C83 C 1.1996(5) 0.0090(4) 0.2556(3) 0.0303(14) Uani 1 1 d DU . . C84 C 1.2562(5) -0.0816(4) 0.2726(3) 0.0322(14) Uani 1 1 d DU . . C85 C 1.2061(5) -0.1327(4) 0.3026(3) 0.0316(14) Uani 1 1 d DU . . C86 C 1.0973(4) -0.0909(4) 0.3178(3) 0.0243(13) Uani 1 1 d DU . . F11 F 1.0387(3) 0.1397(2) 0.25516(16) 0.0381(9) Uani 1 1 d DU . . F12 F 1.2491(3) 0.0584(3) 0.22437(18) 0.0461(10) Uani 1 1 d DU . . F13 F 1.3619(3) -0.1207(3) 0.25814(18) 0.0489(11) Uani 1 1 d DU . . F14 F 1.2612(3) -0.2231(3) 0.31824(18) 0.0491(11) Uani 1 1 d DU . . F15 F 1.0508(3) -0.1447(2) 0.34736(16) 0.0360(9) Uani 1 1 d DU . . C91 C 0.6463(4) 0.4998(4) 0.0792(3) 0.0252(13) Uani 1 1 d DU . . C92 C 0.6033(4) 0.4537(4) 0.0548(3) 0.0318(14) Uani 1 1 d DU . . C93 C 0.6368(5) 0.4221(5) -0.0056(3) 0.0385(16) Uani 1 1 d DU . . C94 C 0.7156(6) 0.4377(5) -0.0443(3) 0.0468(18) Uani 1 1 d DU . . C95 C 0.7590(6) 0.4849(5) -0.0223(3) 0.0451(18) Uani 1 1 d DU . . C96 C 0.7241(5) 0.5146(5) 0.0390(3) 0.0333(15) Uani 1 1 d DU . . F16 F 0.5220(3) 0.4403(3) 0.09064(15) 0.0392(9) Uani 1 1 d DU . . F17 F 0.5933(3) 0.3759(3) -0.02678(17) 0.0566(12) Uani 1 1 d DU . . F18 F 0.7488(4) 0.4088(4) -0.10324(17) 0.0742(15) Uani 1 1 d DU . . F19 F 0.8357(4) 0.5022(4) -0.05959(18) 0.0710(14) Uani 1 1 d DU . . F20 F 0.7723(3) 0.5573(3) 0.05841(17) 0.0517(11) Uani 1 1 d DU . . C101 C 0.4641(4) 0.6647(4) 0.1554(2) 0.0253(13) Uani 1 1 d DU . . C102 C 0.3641(5) 0.6742(4) 0.1749(2) 0.0328(14) Uani 1 1 d DU . . C103 C 0.2783(5) 0.7532(5) 0.1656(3) 0.0389(16) Uani 1 1 d DU . . C104 C 0.2917(5) 0.8266(5) 0.1349(3) 0.0437(17) Uani 1 1 d DU . . C105 C 0.3902(6) 0.8217(5) 0.1142(3) 0.0466(18) Uani 1 1 d DU . . C106 C 0.4749(5) 0.7404(5) 0.1244(3) 0.0377(16) Uani 1 1 d DU . . F21 F 0.3474(3) 0.6030(3) 0.20496(17) 0.0414(9) Uani 1 1 d DU . . F22 F 0.1810(3) 0.7602(3) 0.18694(19) 0.0547(11) Uani 1 1 d DU . . F23 F 0.2083(3) 0.9046(3) 0.1249(2) 0.0694(14) Uani 1 1 d DU . . F24 F 0.4045(4) 0.8940(3) 0.0846(2) 0.0726(15) Uani 1 1 d DU . . F25 F 0.5698(3) 0.7389(3) 0.10412(19) 0.0524(11) Uani 1 1 d DU . . C111 C 0.5226(4) 0.5993(4) 0.2611(2) 0.0209(12) Uani 1 1 d DU . . C112 C 0.4669(4) 0.5617(4) 0.3028(3) 0.0256(13) Uani 1 1 d DU . . C113 C 0.4210(4) 0.5990(4) 0.3627(3) 0.0298(14) Uani 1 1 d DU . . C114 C 0.4302(5) 0.6775(4) 0.3816(3) 0.0339(15) Uani 1 1 d DU . . C115 C 0.4849(5) 0.7172(4) 0.3412(3) 0.0300(14) Uani 1 1 d DU . . C116 C 0.5307(4) 0.6773(4) 0.2815(2) 0.0232(13) Uani 1 1 d DU . . F26 F 0.4572(3) 0.4841(2) 0.28580(15) 0.0333(8) Uani 1 1 d DU . . F27 F 0.3680(3) 0.5602(3) 0.40213(16) 0.0417(9) Uani 1 1 d DU . . F28 F 0.3857(3) 0.7149(3) 0.43974(16) 0.0487(10) Uani 1 1 d DU . . F29 F 0.4915(3) 0.7956(3) 0.35980(17) 0.0468(10) Uani 1 1 d DU . . F30 F 0.5840(3) 0.7187(2) 0.24368(15) 0.0338(9) Uani 1 1 d DU . . C121 C 0.7673(4) 0.3017(4) 0.1314(2) 0.0250(13) Uani 1 1 d DU . . C122 C 0.6980(5) 0.2650(4) 0.1309(3) 0.0291(14) Uani 1 1 d DU . . H122 H 0.6315 0.2899 0.1610 0.035 Uiso 1 1 calc R . . C123 C 0.7260(6) 0.1922(5) 0.0863(3) 0.0413(17) Uani 1 1 d DU . . H123 H 0.6794 0.1658 0.0869 0.050 Uiso 1 1 calc R . . C124 C 0.8208(6) 0.1578(5) 0.0413(3) 0.055(2) Uani 1 1 d DU . . H124 H 0.8384 0.1098 0.0101 0.066 Uiso 1 1 calc R . . C125 C 0.8897(7) 0.1933(6) 0.0418(3) 0.061(2) Uani 1 1 d DU . . H125 H 0.9560 0.1681 0.0114 0.074 Uiso 1 1 calc R . . C126 C 0.8638(5) 0.2654(5) 0.0861(3) 0.0449(18) Uani 1 1 d DU . . H126 H 0.9117 0.2901 0.0857 0.054 Uiso 1 1 calc R . . C131 C 0.8390(5) 0.4156(4) 0.1864(2) 0.0274(13) Uani 1 1 d DU . . C132 C 0.9237(5) 0.3382(5) 0.1991(3) 0.0408(17) Uani 1 1 d DU . . H132 H 0.9207 0.2791 0.2107 0.049 Uiso 1 1 calc R . . C133 C 1.0139(6) 0.3486(6) 0.1945(3) 0.055(2) Uani 1 1 d DU . . H133 H 1.0722 0.2966 0.2035 0.066 Uiso 1 1 calc R . . C134 C 1.0173(6) 0.4334(6) 0.1773(3) 0.054(2) Uani 1 1 d DU . . H134 H 1.0797 0.4387 0.1723 0.064 Uiso 1 1 calc R . . C135 C 0.9320(6) 0.5116(5) 0.1669(3) 0.0458(18) Uani 1 1 d DU . . H135 H 0.9346 0.5712 0.1564 0.055 Uiso 1 1 calc R . . C136 C 0.8420(5) 0.5026(5) 0.1718(3) 0.0319(14) Uani 1 1 d DU . . H136 H 0.7825 0.5564 0.1651 0.038 Uiso 1 1 calc R . . C201 C 0.2324(16) 0.0408(14) -0.0032(9) 0.104(8) Uiso 0.549(18) 1 d PDU A 1 H20A H 0.2581 0.0390 -0.0470 0.125 Uiso 0.549(18) 1 calc PR A 1 H20B H 0.1642 0.0405 0.0083 0.125 Uiso 0.549(18) 1 calc PR A 1 H20C H 0.2829 -0.0172 0.0101 0.125 Uiso 0.549(18) 1 calc PR A 1 C202 C 0.1855(14) 0.1261(13) 0.0881(8) 0.232(9) Uani 1 1 d DU A . H20D H 0.2439 0.0742 0.0997 0.278 Uiso 1 1 calc R . . H20E H 0.1276 0.1091 0.0964 0.278 Uiso 1 1 calc R . . H20F H 0.1610 0.1890 0.1111 0.278 Uiso 1 1 calc R . . C203 C 0.2198(14) 0.1345(13) 0.0265(8) 0.183(7) Uani 1 1 d DU . . C204 C 0.1491(10) 0.2799(9) -0.0177(6) 0.106(4) Uani 1 1 d U . . H204 H 0.1928 0.2971 0.0000 0.128 Uiso 1 1 calc R A . C205 C 0.0446(10) 0.3676(9) -0.0081(6) 0.122(4) Uani 1 1 d U A . H20G H 0.0110 0.3898 0.0349 0.147 Uiso 1 1 calc R . . H20H H 0.0001 0.3499 -0.0235 0.147 Uiso 1 1 calc R . . H20I H 0.0538 0.4208 -0.0296 0.147 Uiso 1 1 calc R . . C206 C 0.2083(10) 0.2411(10) -0.0835(6) 0.141(5) Uani 1 1 d U A . H20J H 0.2773 0.1852 -0.0869 0.170 Uiso 1 1 calc R . . H20K H 0.2179 0.2936 -0.1057 0.170 Uiso 1 1 calc R . . H20L H 0.1681 0.2196 -0.1003 0.170 Uiso 1 1 calc R . . C20' C 0.3309(19) 0.082(2) -0.0090(11) 0.117(11) Uiso 0.451(18) 1 d PDU A 2 O1 O 0.1309(7) 0.2072(7) 0.0125(4) 0.131(3) Uani 1 1 d U A . C207 C 0.2381(7) 0.3186(7) 0.6611(4) 0.076(3) Uani 1 1 d U . . H20M H 0.2748 0.2478 0.6479 0.091 Uiso 1 1 calc R . . H20N H 0.2069 0.3292 0.7049 0.091 Uiso 1 1 calc R . . H20O H 0.2882 0.3455 0.6493 0.091 Uiso 1 1 calc R . . C208 C 0.0914(7) 0.4780(6) 0.6508(4) 0.074(3) Uani 1 1 d U . . H20P H 0.0362 0.5073 0.6313 0.089 Uiso 1 1 calc R . . H20Q H 0.1385 0.5081 0.6387 0.089 Uiso 1 1 calc R . . H20R H 0.0592 0.4898 0.6945 0.089 Uiso 1 1 calc R . . C209 C 0.1526(6) 0.3699(6) 0.6322(3) 0.054(2) Uani 1 1 d U . . H209 H 0.1031 0.3407 0.6442 0.065 Uiso 1 1 calc R . . C210 C 0.1314(10) 0.3618(9) 0.5350(5) 0.111(4) Uani 1 1 d U . . H210 H 0.0613 0.4189 0.5551 0.133 Uiso 1 1 calc R . . C211 C 0.1163(11) 0.2717(11) 0.5320(6) 0.160(5) Uani 1 1 d U . . H21A H 0.0827 0.2613 0.5726 0.192 Uiso 1 1 calc R . . H21B H 0.1848 0.2140 0.5147 0.192 Uiso 1 1 calc R . . H21C H 0.0714 0.2811 0.5067 0.192 Uiso 1 1 calc R . . C212 C 0.1770(13) 0.3877(11) 0.4755(6) 0.185(6) Uani 1 1 d U . . H21D H 0.1817 0.4484 0.4810 0.222 Uiso 1 1 calc R . . H21E H 0.1319 0.3979 0.4503 0.222 Uiso 1 1 calc R . . H21F H 0.2474 0.3339 0.4560 0.222 Uiso 1 1 calc R . . O2 O 0.2002(5) 0.3497(4) 0.5695(3) 0.0775(18) Uani 1 1 d U . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.02036(12) 0.02582(12) 0.03032(14) 0.00120(10) -0.00953(10) -0.01223(10) Au2 0.01859(12) 0.02037(11) 0.01851(12) 0.00182(9) -0.00677(9) -0.00922(9) Au3 0.02314(12) 0.02487(12) 0.01975(12) 0.00291(9) -0.00631(10) -0.01313(10) P1 0.0211(8) 0.0287(8) 0.0327(9) 0.0005(7) -0.0102(7) -0.0132(7) P2 0.0183(8) 0.0226(7) 0.0175(7) 0.0032(6) -0.0048(6) -0.0115(6) P3 0.0236(8) 0.0242(8) 0.0198(8) 0.0031(6) -0.0058(7) -0.0130(7) N2 0.034(3) 0.024(2) 0.016(2) 0.0029(19) -0.007(2) -0.018(2) N1 0.017(2) 0.020(2) 0.022(3) -0.0013(19) -0.007(2) -0.008(2) C1 0.017(3) 0.019(3) 0.023(3) 0.004(2) -0.009(2) -0.009(2) C2 0.018(3) 0.023(3) 0.019(3) 0.002(2) -0.007(2) -0.007(2) C3 0.028(3) 0.022(3) 0.028(3) 0.004(2) -0.010(3) -0.016(3) C4 0.029(3) 0.024(3) 0.025(3) 0.002(2) -0.013(3) -0.014(3) C5 0.026(3) 0.033(3) 0.017(3) -0.004(2) -0.008(3) -0.009(3) C6 0.030(3) 0.028(3) 0.020(3) 0.005(2) -0.009(3) -0.016(3) C11 0.020(3) 0.037(3) 0.035(3) -0.002(3) -0.008(3) -0.014(3) C12 0.050(5) 0.050(4) 0.041(4) -0.001(3) -0.010(4) -0.034(4) C13 0.078(6) 0.088(6) 0.037(4) 0.009(4) -0.012(4) -0.060(5) C14 0.088(6) 0.099(6) 0.031(4) -0.015(4) -0.004(4) -0.066(6) C15 0.099(7) 0.086(6) 0.046(5) -0.017(4) 0.000(5) -0.070(6) C16 0.060(5) 0.055(4) 0.039(4) -0.002(3) -0.011(4) -0.038(4) C21 0.024(3) 0.028(3) 0.043(4) 0.000(3) -0.011(3) -0.017(3) C22 0.029(4) 0.039(4) 0.045(4) -0.012(3) -0.007(3) -0.011(3) C23 0.043(5) 0.045(4) 0.065(5) -0.015(4) -0.012(4) -0.018(3) C24 0.033(4) 0.033(4) 0.083(6) -0.001(3) -0.012(4) -0.013(3) C25 0.040(4) 0.041(4) 0.074(5) 0.010(4) -0.029(4) -0.015(3) C26 0.034(4) 0.037(4) 0.063(5) 0.000(3) -0.024(4) -0.009(3) C31 0.026(3) 0.036(3) 0.029(3) -0.003(3) -0.010(3) -0.017(3) C32 0.047(4) 0.048(4) 0.048(4) 0.012(3) -0.027(4) -0.029(3) C33 0.073(5) 0.054(4) 0.040(4) 0.014(3) -0.029(4) -0.041(4) C34 0.070(5) 0.073(5) 0.043(5) 0.006(4) -0.009(4) -0.059(5) C35 0.035(4) 0.061(5) 0.049(5) -0.006(4) 0.002(3) -0.031(4) C36 0.027(3) 0.042(4) 0.046(4) -0.002(3) -0.010(3) -0.018(3) C41 0.035(3) 0.039(3) 0.018(3) 0.004(2) -0.008(3) -0.027(3) C42 0.037(4) 0.040(4) 0.027(3) -0.007(3) 0.008(3) -0.025(3) C43 0.059(5) 0.069(5) 0.031(4) -0.011(3) 0.010(3) -0.050(4) C44 0.088(6) 0.093(6) 0.025(4) 0.007(4) -0.007(4) -0.074(5) C45 0.081(5) 0.072(5) 0.033(4) 0.028(4) -0.030(4) -0.057(4) C46 0.042(4) 0.045(4) 0.030(3) 0.011(3) -0.017(3) -0.030(3) C51 0.020(3) 0.021(3) 0.018(3) 0.000(2) -0.003(2) -0.012(2) C52 0.032(4) 0.034(3) 0.029(3) 0.005(3) -0.008(3) -0.020(3) C53 0.048(4) 0.032(4) 0.048(4) 0.003(3) -0.015(4) -0.028(3) C54 0.055(5) 0.046(4) 0.048(4) -0.004(3) -0.021(4) -0.029(4) C55 0.044(4) 0.042(4) 0.027(3) 0.002(3) -0.020(3) -0.018(3) C56 0.031(3) 0.023(3) 0.023(3) -0.002(2) -0.007(3) -0.013(3) C61 0.013(3) 0.025(3) 0.026(3) -0.001(2) -0.010(2) -0.005(2) C62 0.021(3) 0.031(3) 0.032(3) -0.005(3) -0.006(3) -0.011(3) C63 0.029(4) 0.029(3) 0.043(4) -0.008(3) -0.009(3) -0.015(3) C64 0.035(4) 0.053(4) 0.028(3) -0.011(3) -0.009(3) -0.019(3) C65 0.031(4) 0.040(3) 0.029(3) 0.002(3) -0.014(3) -0.012(3) C66 0.027(3) 0.035(3) 0.022(3) 0.000(2) -0.011(3) -0.013(3) F1 0.036(2) 0.0320(19) 0.037(2) 0.0067(16) -0.0126(18) -0.0188(17) F2 0.055(3) 0.037(2) 0.065(3) -0.008(2) -0.023(2) -0.024(2) F3 0.082(3) 0.066(3) 0.043(3) -0.015(2) -0.028(2) -0.031(3) F4 0.067(3) 0.058(3) 0.029(2) 0.0081(19) -0.024(2) -0.026(2) F5 0.051(2) 0.035(2) 0.034(2) 0.0113(16) -0.0224(19) -0.0213(18) C71 0.020(3) 0.027(3) 0.025(3) 0.001(2) -0.011(3) -0.009(3) C72 0.026(3) 0.028(3) 0.034(3) 0.004(3) -0.011(3) -0.011(3) C73 0.030(4) 0.026(3) 0.047(4) -0.005(3) -0.018(3) -0.007(3) C74 0.043(4) 0.043(4) 0.033(4) -0.016(3) -0.016(3) -0.007(3) C75 0.035(4) 0.052(4) 0.021(3) -0.004(3) -0.005(3) -0.016(3) C76 0.025(3) 0.032(3) 0.026(3) 0.001(2) -0.005(3) -0.012(3) F6 0.048(2) 0.034(2) 0.036(2) 0.0102(16) -0.0186(19) -0.0237(18) F7 0.068(3) 0.027(2) 0.073(3) -0.002(2) -0.036(3) -0.017(2) F8 0.081(3) 0.061(3) 0.043(3) -0.031(2) -0.012(2) -0.020(3) F9 0.077(3) 0.080(3) 0.021(2) -0.005(2) -0.002(2) -0.036(3) F10 0.069(3) 0.051(2) 0.025(2) 0.0092(17) -0.010(2) -0.040(2) C81 0.022(3) 0.030(3) 0.017(3) -0.001(2) -0.006(2) -0.009(2) C82 0.030(3) 0.030(3) 0.025(3) 0.005(3) -0.011(3) -0.015(3) C83 0.025(3) 0.035(3) 0.034(4) 0.001(3) -0.006(3) -0.018(3) C84 0.019(3) 0.046(4) 0.029(4) -0.004(3) -0.007(3) -0.012(3) C85 0.030(3) 0.029(3) 0.035(4) 0.002(3) -0.016(3) -0.009(3) C86 0.029(3) 0.026(3) 0.023(3) 0.003(2) -0.008(3) -0.016(3) F11 0.033(2) 0.035(2) 0.047(2) 0.0161(17) -0.0141(18) -0.0159(17) F12 0.033(2) 0.057(2) 0.054(3) 0.009(2) -0.006(2) -0.030(2) F13 0.019(2) 0.058(3) 0.059(3) 0.002(2) -0.0103(19) -0.0098(19) F14 0.031(2) 0.037(2) 0.064(3) 0.0098(19) -0.019(2) -0.0005(18) F15 0.033(2) 0.0295(19) 0.044(2) 0.0102(17) -0.0159(18) -0.0114(17) C91 0.029(3) 0.024(3) 0.024(3) 0.006(2) -0.009(3) -0.012(3) C92 0.031(4) 0.037(4) 0.029(3) 0.007(3) -0.010(3) -0.017(3) C93 0.052(4) 0.048(4) 0.029(3) 0.004(3) -0.022(3) -0.028(4) C94 0.057(5) 0.065(5) 0.019(3) 0.000(3) -0.008(3) -0.031(4) C95 0.043(4) 0.063(5) 0.033(4) 0.008(3) -0.005(3) -0.032(4) C96 0.031(4) 0.046(4) 0.030(3) 0.005(3) -0.010(3) -0.022(3) F16 0.046(2) 0.052(2) 0.032(2) 0.0039(18) -0.0094(18) -0.035(2) F17 0.075(3) 0.074(3) 0.038(2) -0.005(2) -0.022(2) -0.045(3) F18 0.098(4) 0.115(4) 0.019(2) -0.006(2) -0.003(2) -0.065(3) F19 0.071(3) 0.124(4) 0.030(2) 0.004(3) 0.004(2) -0.067(3) F20 0.059(3) 0.079(3) 0.040(2) 0.006(2) -0.010(2) -0.053(3) C101 0.027(3) 0.029(3) 0.024(3) 0.003(2) -0.010(3) -0.014(3) C102 0.031(3) 0.042(4) 0.026(3) -0.003(3) -0.011(3) -0.016(3) C103 0.028(4) 0.056(4) 0.030(4) -0.004(3) -0.012(3) -0.015(3) C104 0.030(4) 0.047(4) 0.034(4) -0.005(3) -0.012(3) 0.001(3) C105 0.050(4) 0.039(4) 0.040(4) 0.012(3) -0.011(4) -0.013(3) C106 0.032(4) 0.038(4) 0.036(4) 0.007(3) -0.005(3) -0.014(3) F21 0.031(2) 0.050(2) 0.049(2) 0.0088(19) -0.0113(19) -0.0240(19) F22 0.031(2) 0.068(3) 0.055(3) 0.001(2) -0.012(2) -0.016(2) F23 0.048(3) 0.058(3) 0.072(3) 0.017(2) -0.029(3) 0.005(2) F24 0.065(3) 0.051(3) 0.078(3) 0.038(2) -0.017(3) -0.013(2) F25 0.039(2) 0.051(2) 0.064(3) 0.027(2) -0.010(2) -0.023(2) C111 0.022(3) 0.024(3) 0.021(3) 0.003(2) -0.009(2) -0.012(2) C112 0.024(3) 0.023(3) 0.029(3) 0.002(2) -0.009(3) -0.010(3) C113 0.020(3) 0.042(4) 0.026(3) 0.009(3) -0.004(3) -0.015(3) C114 0.029(4) 0.041(4) 0.020(3) -0.006(3) -0.002(3) -0.009(3) C115 0.032(4) 0.030(3) 0.031(3) -0.003(3) -0.012(3) -0.015(3) C116 0.022(3) 0.026(3) 0.023(3) 0.001(2) -0.007(3) -0.012(3) F26 0.037(2) 0.0305(19) 0.035(2) 0.0008(16) -0.0048(17) -0.0213(17) F27 0.038(2) 0.055(2) 0.030(2) 0.0119(18) -0.0016(18) -0.026(2) F28 0.047(3) 0.064(3) 0.026(2) -0.0102(19) -0.0003(19) -0.023(2) F29 0.058(3) 0.043(2) 0.045(2) -0.0118(19) -0.009(2) -0.030(2) F30 0.039(2) 0.035(2) 0.034(2) 0.0043(16) -0.0052(17) -0.0270(18) C121 0.026(3) 0.025(3) 0.017(3) 0.003(2) -0.007(2) -0.007(3) C122 0.032(3) 0.030(3) 0.025(3) 0.000(3) -0.010(3) -0.014(3) C123 0.055(4) 0.041(4) 0.032(4) 0.000(3) -0.014(3) -0.024(4) C124 0.072(5) 0.053(5) 0.032(4) -0.018(3) -0.005(4) -0.028(4) C125 0.062(5) 0.069(5) 0.033(4) -0.020(4) 0.014(4) -0.029(4) C126 0.043(4) 0.050(4) 0.035(4) -0.005(3) 0.004(3) -0.025(4) C131 0.030(3) 0.039(3) 0.021(3) 0.010(3) -0.008(3) -0.023(3) C132 0.035(4) 0.044(4) 0.047(4) 0.017(3) -0.019(3) -0.018(3) C133 0.035(4) 0.072(5) 0.073(6) 0.022(4) -0.031(4) -0.029(4) C134 0.046(4) 0.087(6) 0.048(5) 0.013(4) -0.020(4) -0.045(4) C135 0.057(5) 0.058(4) 0.045(4) 0.014(4) -0.016(4) -0.046(4) C136 0.039(4) 0.037(3) 0.029(3) 0.006(3) -0.014(3) -0.024(3) C202 0.222(16) 0.211(14) 0.178(11) 0.037(12) -0.078(12) -0.023(11) C203 0.161(12) 0.182(12) 0.152(10) 0.045(10) -0.111(10) 0.001(9) C204 0.122(8) 0.105(8) 0.114(8) 0.020(7) -0.019(7) -0.083(6) C205 0.116(8) 0.130(9) 0.119(9) 0.004(7) -0.010(7) -0.070(6) C206 0.130(10) 0.154(10) 0.137(9) -0.023(8) -0.002(8) -0.083(8) O1 0.121(7) 0.136(7) 0.154(7) 0.048(6) -0.047(6) -0.075(6) C207 0.070(6) 0.089(6) 0.070(6) 0.026(5) -0.026(5) -0.037(5) C208 0.064(6) 0.069(5) 0.074(6) -0.006(5) -0.009(5) -0.025(4) C209 0.048(5) 0.061(4) 0.047(5) 0.006(4) -0.005(4) -0.026(4) C210 0.106(8) 0.105(7) 0.069(6) -0.025(6) -0.041(6) 0.007(6) C211 0.139(11) 0.191(11) 0.157(11) -0.036(9) -0.062(9) -0.068(9) C212 0.231(15) 0.194(12) 0.087(8) 0.033(8) -0.076(9) -0.048(10) O2 0.069(4) 0.084(4) 0.044(3) 0.001(3) -0.005(3) -0.013(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 N1 2.096(4) . Y Au1 P1 2.2404(16) . Y Au2 C81 2.062(6) . Y Au2 C61 2.070(5) . Y Au2 C71 2.069(5) . Y Au2 P2 2.3829(15) . Y Au3 C101 2.061(6) . Y Au3 C111 2.074(5) . Y Au3 C91 2.079(6) . Y Au3 P3 2.3615(16) . Y P1 C31 1.813(6) . Y P1 C21 1.814(6) . Y P1 C11 1.828(6) . Y P2 N1 1.648(5) . Y P2 C41 1.816(6) . Y P2 C51 1.827(5) . Y P3 N2 1.657(5) . Y P3 C131 1.801(6) . Y P3 C121 1.800(6) . Y N2 C2 1.416(7) . Y N1 C1 1.440(6) . Y C1 C6 1.396(7) . ? C1 C2 1.399(7) . ? C2 C3 1.389(7) . ? C3 C4 1.374(7) . ? C4 C5 1.382(7) . ? C5 C6 1.393(7) . ? C11 C12 1.380(8) . ? C11 C16 1.396(8) . ? C12 C13 1.375(9) . ? C13 C14 1.384(9) . ? C14 C15 1.384(9) . ? C15 C16 1.379(9) . ? C21 C22 1.368(7) . ? C21 C26 1.377(8) . ? C22 C23 1.401(8) . ? C23 C24 1.373(9) . ? C24 C25 1.363(8) . ? C25 C26 1.387(8) . ? C31 C36 1.382(7) . ? C31 C32 1.382(8) . ? C32 C33 1.388(8) . ? C33 C34 1.375(8) . ? C34 C35 1.367(8) . ? C35 C36 1.380(8) . ? C41 C46 1.391(7) . ? C41 C42 1.393(7) . ? C42 C43 1.389(8) . ? C43 C44 1.370(9) . ? C44 C45 1.375(9) . ? C45 C46 1.398(8) . ? C51 C52 1.388(7) . ? C51 C56 1.392(7) . ? C52 C53 1.390(8) . ? C53 C54 1.365(8) . ? C54 C55 1.381(8) . ? C55 C56 1.386(7) . ? C61 C62 1.375(7) . ? C61 C66 1.392(7) . ? C62 F1 1.348(6) . ? C62 C63 1.386(7) . ? C63 F2 1.347(6) . ? C63 C64 1.374(8) . ? C64 F3 1.347(7) . ? C64 C65 1.367(8) . ? C65 F4 1.348(7) . ? C65 C66 1.383(7) . ? C66 F5 1.353(6) . ? C71 C76 1.383(7) . ? C71 C72 1.384(7) . ? C72 F6 1.349(6) . ? C72 C73 1.379(7) . ? C73 F7 1.345(6) . ? C73 C74 1.371(8) . ? C74 F8 1.342(7) . ? C74 C75 1.378(8) . ? C75 F9 1.333(7) . ? C75 C76 1.375(7) . ? C76 F10 1.346(6) . ? C81 C86 1.380(7) . ? C81 C82 1.384(7) . ? C82 F11 1.349(6) . ? C82 C83 1.383(7) . ? C83 F12 1.342(6) . ? C83 C84 1.371(8) . ? C84 F13 1.351(7) . ? C84 C85 1.358(8) . ? C85 F14 1.351(6) . ? C85 C86 1.389(7) . ? C86 F15 1.354(6) . ? C91 C96 1.369(7) . ? C91 C92 1.381(7) . ? C92 F16 1.357(6) . ? C92 C93 1.380(8) . ? C93 F17 1.345(7) . ? C93 C94 1.373(8) . ? C94 F18 1.340(7) . ? C94 C95 1.367(8) . ? C95 F19 1.349(7) . ? C95 C96 1.390(8) . ? C96 F20 1.344(6) . ? C101 C102 1.373(7) . ? C101 C106 1.388(7) . ? C102 F21 1.350(7) . ? C102 C103 1.375(8) . ? C103 F22 1.350(7) . ? C103 C104 1.367(8) . ? C104 F23 1.355(7) . ? C104 C105 1.380(8) . ? C105 F24 1.347(7) . ? C105 C106 1.391(8) . ? C106 F25 1.351(7) . ? C111 C116 1.373(7) . ? C111 C112 1.375(7) . ? C112 F26 1.351(6) . ? C112 C113 1.381(7) . ? C113 F27 1.338(6) . ? C113 C114 1.376(7) . ? C114 F28 1.345(6) . ? C114 C115 1.374(8) . ? C115 F29 1.348(6) . ? C115 C116 1.386(7) . ? C116 F30 1.349(6) . ? C121 C122 1.391(7) . ? C121 C126 1.394(7) . ? C122 C123 1.386(7) . ? C123 C124 1.377(8) . ? C124 C125 1.372(9) . ? C125 C126 1.384(8) . ? C131 C136 1.378(7) . ? C131 C132 1.387(8) . ? C132 C133 1.406(8) . ? C133 C134 1.362(9) . ? C134 C135 1.376(9) . ? C135 C136 1.389(8) . ? C201 C203 1.529(19) . ? C202 C203 1.40(2) . ? C203 O1 1.413(15) . ? C203 C20' 1.46(2) . ? C204 O1 1.380(12) . ? C204 C205 1.488(15) . ? C204 C206 1.519(15) . ? C207 C209 1.504(11) . ? C208 C209 1.488(10) . ? C209 O2 1.408(9) . ? C210 O2 1.434(12) . ? C210 C212 1.483(16) . ? C210 C211 1.503(16) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Au1 P1 176.85(12) . . Y C81 Au2 C61 86.1(2) . . Y C81 Au2 C71 85.9(2) . . Y C61 Au2 C71 170.9(2) . . Y C81 Au2 P2 176.22(15) . . Y C61 Au2 P2 97.38(14) . . Y C71 Au2 P2 90.76(15) . . Y C101 Au3 C111 87.3(2) . . Y C101 Au3 C91 88.0(2) . . Y C111 Au3 C91 175.2(2) . . Y C101 Au3 P3 175.93(15) . . Y C111 Au3 P3 93.64(15) . . Y C91 Au3 P3 91.15(15) . . Y C31 P1 C21 106.3(3) . . Y C31 P1 C11 105.1(3) . . Y C21 P1 C11 105.5(3) . . Y C31 P1 Au1 112.4(2) . . Y C21 P1 Au1 114.33(18) . . Y C11 P1 Au1 112.44(19) . . Y N1 P2 C41 112.0(2) . . Y N1 P2 C51 103.1(2) . . Y C41 P2 C51 103.6(2) . . Y N1 P2 Au2 114.86(17) . . Y C41 P2 Au2 111.72(19) . . Y C51 P2 Au2 110.65(17) . . Y N2 P3 C131 107.2(3) . . Y N2 P3 C121 99.0(2) . . Y C131 P3 C121 108.8(3) . . Y N2 P3 Au3 119.32(18) . . Y C131 P3 Au3 112.43(19) . . Y C121 P3 Au3 109.02(19) . . Y C2 N2 P3 132.2(4) . . Y C1 N1 P2 122.2(3) . . Y C1 N1 Au1 118.5(3) . . Y P2 N1 Au1 114.5(2) . . Y C6 C1 C2 118.9(5) . . ? C6 C1 N1 123.4(5) . . ? C2 C1 N1 117.8(5) . . ? C3 C2 C1 120.0(5) . . ? C3 C2 N2 122.6(5) . . ? C1 C2 N2 117.3(5) . . ? C4 C3 C2 120.3(5) . . ? C3 C4 C5 120.7(5) . . ? C4 C5 C6 119.5(5) . . ? C5 C6 C1 120.6(5) . . ? C12 C11 C16 119.0(6) . . ? C12 C11 P1 120.5(5) . . ? C16 C11 P1 120.5(5) . . ? C13 C12 C11 121.0(6) . . ? C12 C13 C14 119.6(7) . . ? C13 C14 C15 120.3(7) . . ? C16 C15 C14 119.7(7) . . ? C15 C16 C11 120.4(7) . . ? C22 C21 C26 120.0(6) . . ? C22 C21 P1 118.2(5) . . ? C26 C21 P1 121.7(5) . . ? C21 C22 C23 120.0(6) . . ? C24 C23 C22 119.2(6) . . ? C25 C24 C23 120.8(7) . . ? C24 C25 C26 119.9(7) . . ? C21 C26 C25 120.0(6) . . ? C36 C31 C32 118.8(6) . . ? C36 C31 P1 121.1(5) . . ? C32 C31 P1 120.0(5) . . ? C31 C32 C33 120.3(6) . . ? C34 C33 C32 119.9(7) . . ? C35 C34 C33 120.1(7) . . ? C34 C35 C36 120.1(7) . . ? C35 C36 C31 120.7(6) . . ? C46 C41 C42 119.9(6) . . ? C46 C41 P2 119.4(5) . . ? C42 C41 P2 120.7(5) . . ? C43 C42 C41 120.3(7) . . ? C44 C43 C42 119.2(7) . . ? C43 C44 C45 121.6(7) . . ? C44 C45 C46 119.7(7) . . ? C41 C46 C45 119.2(6) . . ? C52 C51 C56 118.6(5) . . ? C52 C51 P2 121.3(4) . . ? C56 C51 P2 120.2(4) . . ? C51 C52 C53 120.6(6) . . ? C54 C53 C52 120.1(6) . . ? C53 C54 C55 120.3(6) . . ? C54 C55 C56 119.9(6) . . ? C55 C56 C51 120.5(5) . . ? C62 C61 C66 115.3(5) . . ? C62 C61 Au2 123.2(4) . . ? C66 C61 Au2 121.2(4) . . ? F1 C62 C61 119.6(5) . . ? F1 C62 C63 117.4(5) . . ? C61 C62 C63 123.0(6) . . ? F2 C63 C64 120.0(5) . . ? F2 C63 C62 120.7(6) . . ? C64 C63 C62 119.3(5) . . ? F3 C64 C65 120.3(6) . . ? F3 C64 C63 119.6(5) . . ? C65 C64 C63 120.1(6) . . ? F4 C65 C64 120.6(5) . . ? F4 C65 C66 120.3(5) . . ? C64 C65 C66 119.1(6) . . ? F5 C66 C65 116.1(5) . . ? F5 C66 C61 120.6(5) . . ? C65 C66 C61 123.2(5) . . ? C76 C71 C72 116.5(5) . . ? C76 C71 Au2 123.4(4) . . ? C72 C71 Au2 119.9(4) . . ? F6 C72 C73 118.1(5) . . ? F6 C72 C71 119.9(5) . . ? C73 C72 C71 122.0(6) . . ? F7 C73 C74 119.9(5) . . ? F7 C73 C72 120.5(6) . . ? C74 C73 C72 119.6(6) . . ? F8 C74 C73 119.7(6) . . ? F8 C74 C75 119.9(6) . . ? C73 C74 C75 120.3(6) . . ? F9 C75 C76 121.1(6) . . ? F9 C75 C74 120.1(5) . . ? C76 C75 C74 118.8(6) . . ? F10 C76 C75 117.5(5) . . ? F10 C76 C71 119.6(5) . . ? C75 C76 C71 122.9(6) . . ? C86 C81 C82 115.6(5) . . ? C86 C81 Au2 121.0(4) . . ? C82 C81 Au2 123.3(4) . . ? F11 C82 C83 117.3(5) . . ? F11 C82 C81 120.0(5) . . ? C83 C82 C81 122.7(5) . . ? F12 C83 C84 120.1(5) . . ? F12 C83 C82 120.4(5) . . ? C84 C83 C82 119.5(5) . . ? F13 C84 C85 120.3(5) . . ? F13 C84 C83 119.8(5) . . ? C85 C84 C83 119.9(6) . . ? F14 C85 C84 120.5(5) . . ? F14 C85 C86 119.9(5) . . ? C84 C85 C86 119.6(5) . . ? F15 C86 C81 119.7(5) . . ? F15 C86 C85 117.5(5) . . ? C81 C86 C85 122.7(5) . . ? C96 C91 C92 115.4(5) . . ? C96 C91 Au3 124.9(4) . . ? C92 C91 Au3 119.7(4) . . ? F16 C92 C93 117.1(5) . . ? F16 C92 C91 119.7(5) . . ? C93 C92 C91 123.2(6) . . ? F17 C93 C94 119.8(6) . . ? F17 C93 C92 120.7(6) . . ? C94 C93 C92 119.5(6) . . ? F18 C94 C95 120.0(6) . . ? F18 C94 C93 120.7(6) . . ? C95 C94 C93 119.3(6) . . ? F19 C95 C94 120.3(6) . . ? F19 C95 C96 120.2(6) . . ? C94 C95 C96 119.5(6) . . ? F20 C96 C91 120.0(5) . . ? F20 C96 C95 116.9(5) . . ? C91 C96 C95 123.1(6) . . ? C102 C101 C106 115.7(6) . . ? C102 C101 Au3 121.5(4) . . ? C106 C101 Au3 122.8(4) . . ? F21 C102 C101 119.2(5) . . ? F21 C102 C103 117.2(6) . . ? C101 C102 C103 123.6(6) . . ? F22 C103 C104 119.5(6) . . ? F22 C103 C102 121.3(6) . . ? C104 C103 C102 119.2(6) . . ? F23 C104 C103 120.1(6) . . ? F23 C104 C105 119.6(6) . . ? C103 C104 C105 120.3(6) . . ? F24 C105 C104 121.0(6) . . ? F24 C105 C106 120.4(6) . . ? C104 C105 C106 118.7(6) . . ? F25 C106 C101 120.4(6) . . ? F25 C106 C105 117.0(6) . . ? C101 C106 C105 122.6(6) . . ? C116 C111 C112 116.9(5) . . ? C116 C111 Au3 120.8(4) . . ? C112 C111 Au3 122.3(4) . . ? F26 C112 C111 119.9(5) . . ? F26 C112 C113 117.5(5) . . ? C111 C112 C113 122.6(5) . . ? F27 C113 C114 119.9(5) . . ? F27 C113 C112 121.1(5) . . ? C114 C113 C112 119.0(5) . . ? F28 C114 C115 120.3(5) . . ? F28 C114 C113 119.8(5) . . ? C115 C114 C113 119.9(6) . . ? F29 C115 C114 119.6(5) . . ? F29 C115 C116 121.0(5) . . ? C114 C115 C116 119.4(5) . . ? F30 C116 C111 120.8(5) . . ? F30 C116 C115 117.1(5) . . ? C111 C116 C115 122.1(5) . . ? C122 C121 C126 119.1(6) . . ? C122 C121 P3 118.9(4) . . ? C126 C121 P3 122.0(5) . . ? C123 C122 C121 120.0(6) . . ? C124 C123 C122 120.5(6) . . ? C125 C124 C123 119.7(6) . . ? C124 C125 C126 120.7(7) . . ? C125 C126 C121 119.9(7) . . ? C136 C131 C132 120.3(6) . . ? C136 C131 P3 120.8(5) . . ? C132 C131 P3 118.9(4) . . ? C131 C132 C133 119.1(6) . . ? C134 C133 C132 119.8(7) . . ? C133 C134 C135 121.3(7) . . ? C134 C135 C136 119.4(6) . . ? C131 C136 C135 120.1(6) . . ? C202 C203 O1 106.3(16) . . ? C202 C203 C20' 121.6(17) . . ? O1 C203 C20' 131.7(19) . . ? C202 C203 C201 103.2(16) . . ? O1 C203 C201 101.0(14) . . ? C20' C203 C201 75.2(15) . . ? O1 C204 C205 106.8(10) . . ? O1 C204 C206 109.0(10) . . ? C205 C204 C206 113.4(12) . . ? C204 O1 C203 113.2(12) . . ? O2 C209 C208 111.3(7) . . ? O2 C209 C207 107.5(7) . . ? C208 C209 C207 113.0(7) . . ? O2 C210 C212 106.3(12) . . ? O2 C210 C211 111.4(10) . . ? C212 C210 C211 114.2(11) . . ? C209 O2 C210 115.5(7) . . ? _diffrn_measured_fraction_theta_max 0.905 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.905 _refine_diff_density_max 0.955 _refine_diff_density_min -1.396 _refine_diff_density_rms 0.169