# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2014 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C96 H78 Au5 Cu P6, 2(F6 P), C4 H10 O, 2(C H2 Cl2)' _chemical_formula_sum 'C102 H92 Au5 Cl4 Cu F12 O P8' _chemical_formula_weight 2999.69 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' 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' Cu Cu 0.3201 1.2651 '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' O O 0.0106 0.0060 '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 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 20.7801(4) _cell_length_b 23.2258(5) _cell_length_c 21.9267(5) _cell_angle_alpha 90.00 _cell_angle_beta 96.7120(10) _cell_angle_gamma 90.00 _cell_volume 10510.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9939 _cell_measurement_theta_min 2.56 _cell_measurement_theta_max 31.04 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.55 _exptl_crystal_size_min 0.41 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.896 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5728 _exptl_absorpt_coefficient_mu 7.443 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.0945 _exptl_absorpt_correction_T_max 0.1503 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'flat graphite crystal' _diffrn_measurement_device_type 'Bruker SMART APEX II CCD' _diffrn_measurement_device '62mm x 62mm CCD camera on three-circle goniostat' _diffrn_detector_area_resol_mean 16 # 8 for binned mode _diffrn_measurement_method '\f scans and \w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 81451 _diffrn_reflns_av_R_equivalents 0.0549 _diffrn_reflns_av_sigmaI/netI 0.0488 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 25.05 _reflns_number_total 18589 _reflns_number_gt 13536 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker AXS, 2010)' _computing_cell_refinement 'SAINT (Bruker AXS, 2009)' _computing_data_reduction 'SAINT (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond v.3.2g (Brandenburg, 2011)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+227.1272P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18589 _refine_ls_number_parameters 1169 _refine_ls_number_restraints 44 _refine_ls_R_factor_all 0.0860 _refine_ls_R_factor_gt 0.0523 _refine_ls_wR_factor_ref 0.1469 _refine_ls_wR_factor_gt 0.1212 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.061 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.8749(6) 0.4844(5) 0.7016(6) 0.033(3) Uani 1 1 d . . . C2 C 0.9043(5) 0.4838(5) 0.7542(5) 0.028(3) Uani 1 1 d . . . C3 C 0.9809(7) 0.3817(5) 0.6699(5) 0.033(3) Uani 1 1 d . . . C4 C 1.0183(6) 0.3816(5) 0.7159(5) 0.031(3) Uani 1 1 d . . . C5 C 0.6980(6) 0.4276(5) 0.6449(6) 0.033(3) Uani 1 1 d . . . C6 C 0.6899(6) 0.3832(5) 0.6157(5) 0.031(3) Uani 1 1 d . . . C7 C 0.8210(6) 0.3514(5) 0.7493(5) 0.028(3) Uani 1 1 d . . . C8 C 0.8497(6) 0.3123(5) 0.7253(6) 0.031(3) Uani 1 1 d . . . C9 C 0.9392(6) 0.4861(6) 0.8154(6) 0.040(3) Uani 1 1 d . . . C10 C 0.9658(7) 0.5369(7) 0.8381(7) 0.052(4) Uani 1 1 d . . . H10 H 0.9600 0.5715 0.8149 0.062 Uiso 1 1 calc R . . C11 C 1.0016(8) 0.5367(8) 0.8960(7) 0.060(4) Uani 1 1 d . . . H11 H 1.0184 0.5720 0.9131 0.072 Uiso 1 1 calc R . . C12 C 1.0129(8) 0.4879(9) 0.9284(7) 0.065(5) Uani 1 1 d . . . H12 H 1.0402 0.4887 0.9664 0.078 Uiso 1 1 calc R . . C13 C 0.9853(8) 0.4370(8) 0.9068(7) 0.061(5) Uani 1 1 d . . . H13 H 0.9917 0.4029 0.9306 0.074 Uiso 1 1 calc R . . C14 C 0.9480(6) 0.4358(6) 0.8498(6) 0.041(3) Uani 1 1 d . . . H14 H 0.9286 0.4009 0.8345 0.050 Uiso 1 1 calc R . . C15 C 1.0640(6) 0.3857(5) 0.7708(5) 0.035(3) Uani 1 1 d . . . C16 C 1.1034(7) 0.4347(6) 0.7810(7) 0.047(3) Uani 1 1 d . . . H16 H 1.1015 0.4641 0.7508 0.056 Uiso 1 1 calc R . . C17 C 1.1447(9) 0.4402(7) 0.8346(7) 0.067(5) Uani 1 1 d . . . H17 H 1.1724 0.4727 0.8406 0.080 Uiso 1 1 calc R . . C18 C 1.1459(10) 0.3987(8) 0.8793(8) 0.079(6) Uani 1 1 d . . . H18 H 1.1722 0.4043 0.9173 0.095 Uiso 1 1 calc R . . C19 C 1.1096(9) 0.3493(7) 0.8702(7) 0.067(5) Uani 1 1 d . . . H19 H 1.1130 0.3199 0.9005 0.080 Uiso 1 1 calc R . . C20 C 1.0676(8) 0.3427(6) 0.8156(6) 0.051(4) Uani 1 1 d . . . H20 H 1.0417 0.3091 0.8092 0.061 Uiso 1 1 calc R . . C21 C 0.6862(6) 0.3323(5) 0.5772(5) 0.029(3) Uani 1 1 d . . . C22 C 0.6453(7) 0.3310(5) 0.5237(6) 0.043(3) Uani 1 1 d . . . H22 H 0.6163 0.3621 0.5137 0.052 Uiso 1 1 calc R . . C23 C 0.6459(7) 0.2841(6) 0.4836(6) 0.047(4) Uani 1 1 d . . . H23 H 0.6183 0.2843 0.4458 0.057 Uiso 1 1 calc R . . C24 C 0.6858(7) 0.2382(6) 0.4980(7) 0.049(4) Uani 1 1 d . . . H24 H 0.6855 0.2057 0.4717 0.059 Uiso 1 1 calc R . . C25 C 0.7268(8) 0.2408(7) 0.5527(7) 0.057(4) Uani 1 1 d . . . H25 H 0.7555 0.2096 0.5634 0.068 Uiso 1 1 calc R . . C26 C 0.7274(7) 0.2859(6) 0.5910(7) 0.050(4) Uani 1 1 d . . . H26 H 0.7564 0.2861 0.6279 0.060 Uiso 1 1 calc R . . C27 C 0.8631(6) 0.2543(5) 0.7058(5) 0.032(3) Uani 1 1 d . . . C28 C 0.8234(6) 0.2102(5) 0.7225(6) 0.035(3) Uani 1 1 d . . . H28 H 0.7898 0.2183 0.7471 0.042 Uiso 1 1 calc R . . C29 C 0.8329(6) 0.1551(5) 0.7034(6) 0.037(3) Uani 1 1 d . . . H29 H 0.8043 0.1256 0.7136 0.044 Uiso 1 1 calc R . . C30 C 0.8830(7) 0.1413(5) 0.6698(6) 0.040(3) Uani 1 1 d . . . H30 H 0.8893 0.1026 0.6580 0.048 Uiso 1 1 calc R . . C31 C 0.9244(7) 0.1846(5) 0.6532(6) 0.037(3) Uani 1 1 d . . . H31 H 0.9590 0.1757 0.6301 0.045 Uiso 1 1 calc R . . C32 C 0.9137(6) 0.2408(5) 0.6712(5) 0.035(3) Uani 1 1 d . . . H32 H 0.9413 0.2707 0.6598 0.042 Uiso 1 1 calc R . . C33 C 0.6792(6) 0.5984(6) 0.4516(6) 0.039(3) Uani 1 1 d . . . C34 C 0.6452(8) 0.5771(7) 0.3970(7) 0.055(4) Uani 1 1 d . . . H34 H 0.6233 0.5412 0.3964 0.066 Uiso 1 1 calc R . . C35 C 0.6445(9) 0.6098(8) 0.3439(7) 0.065(5) Uani 1 1 d . . . H35 H 0.6210 0.5964 0.3068 0.078 Uiso 1 1 calc R . . C36 C 0.6769(10) 0.6606(8) 0.3441(8) 0.072(5) Uani 1 1 d . . . H36 H 0.6752 0.6829 0.3077 0.087 Uiso 1 1 calc R . . C37 C 0.7118(8) 0.6795(7) 0.3967(8) 0.061(4) Uani 1 1 d . . . H37 H 0.7360 0.7141 0.3959 0.073 Uiso 1 1 calc R . . C38 C 0.7128(7) 0.6498(6) 0.4506(7) 0.047(3) Uani 1 1 d . . . H38 H 0.7364 0.6643 0.4871 0.056 Uiso 1 1 calc R . . C39 C 0.5978(6) 0.5588(5) 0.5409(5) 0.034(3) Uani 1 1 d . . . C40 C 0.5716(7) 0.5121(7) 0.5702(7) 0.048(4) Uani 1 1 d . . . H40 H 0.5938 0.4764 0.5754 0.058 Uiso 1 1 calc R . . C41 C 0.5114(7) 0.5203(8) 0.5915(7) 0.058(4) Uani 1 1 d . . . H41 H 0.4916 0.4891 0.6102 0.069 Uiso 1 1 calc R . . C42 C 0.4804(7) 0.5722(8) 0.5860(7) 0.058(4) Uani 1 1 d . . . H42 H 0.4396 0.5767 0.6010 0.069 Uiso 1 1 calc R . . C43 C 0.5068(8) 0.6162(8) 0.5601(7) 0.058(4) Uani 1 1 d . . . H43 H 0.4847 0.6521 0.5571 0.069 Uiso 1 1 calc R . . C44 C 0.5660(7) 0.6112(6) 0.5372(7) 0.047(3) Uani 1 1 d . . . H44 H 0.5846 0.6435 0.5192 0.056 Uiso 1 1 calc R . . C45 C 0.8204(6) 0.5243(5) 0.4650(6) 0.035(3) Uani 1 1 d . . . C46 C 0.8616(6) 0.5674(5) 0.4898(6) 0.036(3) Uani 1 1 d . . . H46 H 0.8749 0.5682 0.5328 0.044 Uiso 1 1 calc R . . C47 C 0.8836(6) 0.6092(6) 0.4520(6) 0.042(3) Uani 1 1 d . . . H47 H 0.9122 0.6384 0.4690 0.050 Uiso 1 1 calc R . . C48 C 0.8636(7) 0.6082(6) 0.3894(7) 0.046(4) Uani 1 1 d . . . H48 H 0.8779 0.6370 0.3633 0.056 Uiso 1 1 calc R . . C49 C 0.8229(7) 0.5652(6) 0.3657(6) 0.040(3) Uani 1 1 d . . . H49 H 0.8096 0.5641 0.3227 0.048 Uiso 1 1 calc R . . C50 C 0.8007(6) 0.5230(6) 0.4033(6) 0.039(3) Uani 1 1 d . . . H50 H 0.7721 0.4938 0.3863 0.047 Uiso 1 1 calc R . . C51 C 0.9122(6) 0.4069(4) 0.4309(5) 0.024(2) Uani 1 1 d . . . C52 C 0.9671(6) 0.4386(5) 0.4474(6) 0.035(3) Uani 1 1 d . . . H52 H 0.9847 0.4412 0.4893 0.042 Uiso 1 1 calc R . . C53 C 0.9966(6) 0.4664(5) 0.4031(6) 0.036(3) Uani 1 1 d . . . H53 H 1.0355 0.4872 0.4150 0.044 Uiso 1 1 calc R . . C54 C 0.9720(6) 0.4654(6) 0.3416(6) 0.037(3) Uani 1 1 d . . . H54 H 0.9927 0.4858 0.3118 0.045 Uiso 1 1 calc R . . C55 C 0.9163(7) 0.4337(5) 0.3249(6) 0.039(3) Uani 1 1 d . . . H55 H 0.8977 0.4324 0.2832 0.047 Uiso 1 1 calc R . . C56 C 0.8877(6) 0.4039(5) 0.3697(6) 0.037(3) Uani 1 1 d . . . H56 H 0.8505 0.3809 0.3579 0.045 Uiso 1 1 calc R . . C57 C 0.8639(5) 0.2970(5) 0.4668(6) 0.030(3) Uani 1 1 d . . . C58 C 0.8169(6) 0.2794(5) 0.4196(6) 0.035(3) Uani 1 1 d . . . H58 H 0.7875 0.3068 0.3999 0.042 Uiso 1 1 calc R . . C59 C 0.8129(7) 0.2219(5) 0.4012(6) 0.040(3) Uani 1 1 d . . . H59 H 0.7817 0.2105 0.3683 0.048 Uiso 1 1 calc R . . C60 C 0.8548(7) 0.1813(5) 0.4312(6) 0.039(3) Uani 1 1 d . . . H60 H 0.8520 0.1420 0.4191 0.047 Uiso 1 1 calc R . . C61 C 0.9001(7) 0.1984(6) 0.4781(6) 0.046(3) Uani 1 1 d . . . H61 H 0.9282 0.1705 0.4986 0.055 Uiso 1 1 calc R . . C62 C 0.9057(6) 0.2553(5) 0.4961(6) 0.032(3) Uani 1 1 d . . . H62 H 0.9378 0.2663 0.5285 0.038 Uiso 1 1 calc R . . C63 C 0.7596(11) 0.7189(8) 0.6817(9) 0.077(2) Uani 1 1 d . . . C64 C 0.7882(11) 0.7659(7) 0.7113(9) 0.077(2) Uani 1 1 d . . . H64 H 0.8307 0.7640 0.7325 0.093 Uiso 1 1 calc R . . C65 C 0.7500(11) 0.8193(8) 0.7088(9) 0.077(2) Uani 1 1 d . . . H65 H 0.7689 0.8535 0.7268 0.093 Uiso 1 1 calc R . . C66 C 0.6899(11) 0.8206(8) 0.6821(9) 0.077(2) Uani 1 1 d . . . H66 H 0.6667 0.8559 0.6807 0.093 Uiso 1 1 calc R . . C67 C 0.6611(11) 0.7745(7) 0.6572(9) 0.077(2) Uani 1 1 d . . . H67 H 0.6164 0.7757 0.6418 0.093 Uiso 1 1 calc R . . C68 C 0.6956(10) 0.7250(8) 0.6536(9) 0.077(2) Uani 1 1 d . . . H68 H 0.6757 0.6934 0.6312 0.093 Uiso 1 1 calc R . . C69 C 0.8826(6) 0.6720(5) 0.6601(6) 0.036(3) Uani 1 1 d . . . C70 C 0.8901(6) 0.6894(5) 0.6017(5) 0.033(3) Uani 1 1 d . . . H70 H 0.8540 0.6885 0.5708 0.040 Uiso 1 1 calc R . . C71 C 0.9500(6) 0.7083(6) 0.5871(6) 0.039(3) Uani 1 1 d . . . H71 H 0.9547 0.7208 0.5466 0.047 Uiso 1 1 calc R . . C72 C 1.0032(6) 0.7089(6) 0.6323(6) 0.041(3) Uani 1 1 d . . . H72 H 1.0441 0.7222 0.6228 0.049 Uiso 1 1 calc R . . C73 C 0.9961(6) 0.6901(5) 0.6900(6) 0.039(3) Uani 1 1 d . . . H73 H 1.0328 0.6884 0.7202 0.047 Uiso 1 1 calc R . . C74 C 0.9350(7) 0.6734(5) 0.7055(6) 0.039(3) Uani 1 1 d . . . H74 H 0.9297 0.6632 0.7466 0.046 Uiso 1 1 calc R . . C75 C 0.6733(6) 0.6190(5) 0.7666(5) 0.032(3) Uani 1 1 d . . . C76 C 0.6171(6) 0.6079(5) 0.7267(5) 0.033(3) Uani 1 1 d . . . H76 H 0.6157 0.5775 0.6976 0.040 Uiso 1 1 calc R . . C77 C 0.5624(7) 0.6432(7) 0.7311(7) 0.051(4) Uani 1 1 d . . . H77 H 0.5239 0.6372 0.7039 0.061 Uiso 1 1 calc R . . C78 C 0.5646(7) 0.6861(7) 0.7743(7) 0.055(4) Uani 1 1 d . . . H78 H 0.5271 0.7089 0.7775 0.066 Uiso 1 1 calc R . . C79 C 0.6205(6) 0.6966(6) 0.8131(6) 0.040(3) Uani 1 1 d . . . H79 H 0.6216 0.7267 0.8426 0.048 Uiso 1 1 calc R . . C80 C 0.6745(6) 0.6635(5) 0.8089(6) 0.037(3) Uani 1 1 d . . . H80 H 0.7132 0.6712 0.8353 0.044 Uiso 1 1 calc R . . C81 C 0.6406(6) 0.4888(5) 0.8359(6) 0.034(3) Uani 1 1 d . . . C82 C 0.6031(6) 0.4601(7) 0.7907(6) 0.045(3) Uani 1 1 d . . . H82 H 0.6219 0.4311 0.7680 0.054 Uiso 1 1 calc R . . C83 C 0.5388(7) 0.4725(8) 0.7775(7) 0.061(5) Uani 1 1 d . . . H83 H 0.5133 0.4511 0.7466 0.073 Uiso 1 1 calc R . . C84 C 0.5111(7) 0.5144(9) 0.8074(9) 0.067(5) Uani 1 1 d . . . H84 H 0.4665 0.5232 0.7969 0.080 Uiso 1 1 calc R . . C85 C 0.5471(8) 0.5448(7) 0.8534(9) 0.068(5) Uani 1 1 d . . . H85 H 0.5276 0.5745 0.8748 0.082 Uiso 1 1 calc R . . C86 C 0.6121(6) 0.5313(6) 0.8681(7) 0.043(3) Uani 1 1 d . . . H86 H 0.6373 0.5514 0.9003 0.051 Uiso 1 1 calc R . . C87 C 0.7429(6) 0.4612(5) 0.9333(5) 0.031(3) Uani 1 1 d . . . C88 C 0.8003(7) 0.4781(6) 0.9680(6) 0.044(3) Uani 1 1 d . . . H88 H 0.8314 0.5006 0.9501 0.053 Uiso 1 1 calc R . . C89 C 0.8109(8) 0.4620(7) 1.0276(7) 0.056(4) Uani 1 1 d . . . H89 H 0.8508 0.4721 1.0508 0.068 Uiso 1 1 calc R . . C90 C 0.7666(9) 0.4318(8) 1.0558(7) 0.064(5) Uani 1 1 d . . . H90 H 0.7750 0.4226 1.0982 0.077 Uiso 1 1 calc R . . C91 C 0.7093(8) 0.4146(7) 1.0223(7) 0.053(4) Uani 1 1 d . . . H91 H 0.6785 0.3928 1.0412 0.063 Uiso 1 1 calc R . . C92 C 0.6973(7) 0.4296(6) 0.9608(6) 0.042(3) Uani 1 1 d . . . H92 H 0.6579 0.4182 0.9375 0.050 Uiso 1 1 calc R . . C93 C 0.6990(5) 0.4848(5) 0.5026(5) 0.028(3) Uani 1 1 d . . . H93A H 0.6828 0.4772 0.4590 0.034 Uiso 1 1 calc R . . H93B H 0.6773 0.4577 0.5284 0.034 Uiso 1 1 calc R . . C94 C 0.7926(6) 0.4005(5) 0.4829(5) 0.031(3) Uani 1 1 d . . . H94A H 0.7752 0.4014 0.4389 0.038 Uiso 1 1 calc R . . H94B H 0.7647 0.3744 0.5040 0.038 Uiso 1 1 calc R . . C95 C 0.8109(6) 0.6180(5) 0.7520(6) 0.035(3) Uani 1 1 d . . . H95A H 0.8510 0.5945 0.7572 0.042 Uiso 1 1 calc R . . H95B H 0.8151 0.6483 0.7840 0.042 Uiso 1 1 calc R . . C96 C 0.7651(5) 0.5458(5) 0.8418(5) 0.024(2) Uani 1 1 d . . . H96A H 0.8129 0.5421 0.8495 0.029 Uiso 1 1 calc R . . H96B H 0.7510 0.5737 0.8717 0.029 Uiso 1 1 calc R . . C97 C 0.7144(15) 0.6783(12) 0.0129(15) 0.144(12) Uani 1 1 d . . . H98A H 0.7478 0.6953 -0.0104 0.173 Uiso 1 1 calc R . . H98B H 0.7277 0.6858 0.0570 0.173 Uiso 1 1 calc R . . C99 C 0.4225(10) 0.6608(9) 0.8786(12) 0.063(3) Uani 0.678(5) 1 d PD A 1 H99A H 0.4249 0.6276 0.9063 0.094 Uiso 0.678(5) 1 calc PR A 1 H99B H 0.4379 0.6497 0.8397 0.094 Uiso 0.678(5) 1 calc PR A 1 H99C H 0.3776 0.6741 0.8709 0.094 Uiso 0.678(5) 1 calc PR A 1 C100 C 0.4636(10) 0.7078(8) 0.9073(10) 0.063(3) Uani 0.678(5) 1 d PD A 1 H10A H 0.4484 0.7193 0.9466 0.075 Uiso 0.678(5) 1 calc PR A 1 H10B H 0.5091 0.6946 0.9157 0.075 Uiso 0.678(5) 1 calc PR A 1 C101 C 0.4952(10) 0.8018(8) 0.8912(10) 0.063(3) Uani 0.678(5) 1 d PD A 1 H10C H 0.5420 0.7926 0.8961 0.075 Uiso 0.678(5) 1 calc PR A 1 H10D H 0.4824 0.8114 0.9322 0.075 Uiso 0.678(5) 1 calc PR A 1 C102 C 0.4820(11) 0.8521(9) 0.8487(11) 0.063(3) Uani 0.678(5) 1 d PD A 1 H10E H 0.5066 0.8856 0.8655 0.094 Uiso 0.678(5) 1 calc PR A 1 H10F H 0.4356 0.8610 0.8443 0.094 Uiso 0.678(5) 1 calc PR A 1 H10G H 0.4950 0.8424 0.8084 0.094 Uiso 0.678(5) 1 calc PR A 1 O1 O 0.4597(7) 0.7547(6) 0.8666(7) 0.051(4) Uani 0.678(5) 1 d PD A 1 Cl3 Cl 0.3268(4) 0.7976(4) 0.7344(5) 0.1056(19) Uani 0.678(5) 1 d PD A 1 Cl4 Cl 0.4422(4) 0.7769(4) 0.6730(5) 0.1056(19) Uani 0.678(5) 1 d PD A 1 C98 C 0.3899(11) 0.7520(13) 0.7225(14) 0.090(9) Uani 0.678(5) 1 d PD A 1 H98C H 0.4153 0.7440 0.7627 0.107 Uiso 0.678(5) 1 calc PR A 1 H98D H 0.3714 0.7150 0.7064 0.107 Uiso 0.678(5) 1 calc PR A 1 O2 O 0.5852(11) 0.5690(11) 0.1028(12) 0.037(6) Uani 0.322(5) 1 d PDU A 2 C103 C 0.489(2) 0.6234(17) 0.065(2) 0.051(11) Uani 0.322(5) 1 d PDU A 2 H10H H 0.4532 0.6234 0.0317 0.077 Uiso 0.322(5) 1 calc PR A 2 H10I H 0.5134 0.6594 0.0641 0.077 Uiso 0.322(5) 1 calc PR A 2 H10J H 0.4713 0.6202 0.1046 0.077 Uiso 0.322(5) 1 calc PR A 2 C104 C 0.5328(17) 0.5734(17) 0.0576(17) 0.049(11) Uani 0.322(5) 1 d PDU A 2 H10K H 0.5072 0.5374 0.0573 0.059 Uiso 0.322(5) 1 calc PR A 2 H10L H 0.5494 0.5766 0.0172 0.059 Uiso 0.322(5) 1 calc PR A 2 C105 C 0.6231(18) 0.5208(16) 0.0978(18) 0.053(12) Uani 0.322(5) 1 d PDU A 2 H10M H 0.6422 0.5215 0.0585 0.064 Uiso 0.322(5) 1 calc PR A 2 H10N H 0.5965 0.4855 0.0989 0.064 Uiso 0.322(5) 1 calc PR A 2 C106 C 0.6755(18) 0.5213(18) 0.1507(17) 0.041(10) Uani 0.322(5) 1 d PDU A 2 H10O H 0.7041 0.4882 0.1477 0.062 Uiso 0.322(5) 1 calc PR A 2 H10P H 0.6561 0.5192 0.1893 0.062 Uiso 0.322(5) 1 calc PR A 2 H10Q H 0.7007 0.5570 0.1498 0.062 Uiso 0.322(5) 1 calc PR A 2 C107 C 0.3605(14) 0.798(3) 0.7547(11) 0.090(9) Uani 0.322(5) 1 d PD A 2 H10R H 0.3286 0.8204 0.7747 0.107 Uiso 0.322(5) 1 calc PR A 2 H10S H 0.3530 0.7563 0.7622 0.107 Uiso 0.322(5) 1 calc PR A 2 Cl5 Cl 0.3521(9) 0.8116(8) 0.6757(10) 0.1056(19) Uani 0.322(5) 1 d PD A 2 Cl6 Cl 0.4394(9) 0.8170(8) 0.7846(10) 0.1056(19) Uani 0.322(5) 1 d PD A 2 F1 F 0.9371(6) 0.6703(6) 0.9692(6) 0.119(2) Uani 1 1 d . . . F2 F 0.9162(6) 0.6671(6) 0.8671(6) 0.119(2) Uani 1 1 d . . . F3 F 0.9312(6) 0.7497(6) 0.9182(6) 0.119(2) Uani 1 1 d . . . F4 F 0.8516(6) 0.7287(6) 0.9732(6) 0.119(2) Uani 1 1 d . . . F5 F 0.8363(7) 0.7268(6) 0.8700(6) 0.119(2) Uani 1 1 d . . . F6 F 0.8329(6) 0.6512(6) 0.9172(6) 0.119(2) Uani 1 1 d . . . F7 F 0.6052(5) 0.3801(8) 0.2970(7) 0.145(7) Uani 1 1 d . . . F8 F 0.7369(6) 0.4476(8) 0.2893(6) 0.134(6) Uani 1 1 d . . . F9 F 0.6778(5) 0.4218(8) 0.3661(5) 0.131(6) Uani 1 1 d . . . F10 F 0.7116(7) 0.3560(9) 0.3037(8) 0.160(7) Uani 1 1 d . . . F11 F 0.6640(8) 0.4036(11) 0.2242(7) 0.196(10) Uani 1 1 d . . . F12 F 0.6324(8) 0.4699(10) 0.2890(9) 0.188(9) Uani 1 1 d . . . P1 P 0.67996(16) 0.55696(14) 0.52169(14) 0.0324(7) Uani 1 1 d . . . P2 P 0.78763(15) 0.47291(13) 0.51487(14) 0.0283(6) Uani 1 1 d . . . P3 P 0.87507(14) 0.37074(12) 0.49003(13) 0.0256(6) Uani 1 1 d . . . P4 P 0.80259(16) 0.65177(13) 0.67612(14) 0.0303(7) Uani 1 1 d . . . P5 P 0.74159(15) 0.57221(13) 0.76250(13) 0.0279(6) Uani 1 1 d . . . P6 P 0.72703(14) 0.47560(13) 0.85151(13) 0.0275(6) Uani 1 1 d . . . P7 P 0.88472(19) 0.6961(2) 0.9212(2) 0.0631(13) Uani 1 1 d . . . P8 P 0.6711(3) 0.4121(4) 0.2942(3) 0.117(3) Uani 1 1 d . . . Cu1 Cu 0.89325(7) 0.39076(6) 0.70770(6) 0.0295(3) Uani 1 1 d . . . Au1 Au 0.74798(2) 0.59356(2) 0.60268(2) 0.03028(12) Uani 1 1 d . . . Au2 Au 0.83145(2) 0.479735(19) 0.61539(2) 0.02814(12) Uani 1 1 d . . . Au3 Au 0.92863(2) 0.379934(19) 0.586139(19) 0.02753(12) Uani 1 1 d . . . Au4 Au 0.72095(2) 0.497123(19) 0.69573(2) 0.02815(12) Uani 1 1 d . . . Au5 Au 0.77207(2) 0.409858(19) 0.79291(2) 0.02887(12) Uani 1 1 d . . . Cl1 Cl 0.6417(5) 0.7124(4) -0.0085(4) 0.149(3) Uani 1 1 d . . . Cl2 Cl 0.7124(4) 0.6068(4) 0.0012(4) 0.151(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.042(7) 0.022(6) 0.036(7) 0.000(5) 0.009(6) -0.007(5) C2 0.021(6) 0.029(6) 0.034(7) 0.007(5) 0.000(5) -0.004(5) C3 0.061(8) 0.012(5) 0.030(7) 0.004(5) 0.017(6) -0.006(5) C4 0.036(7) 0.035(7) 0.022(6) 0.000(5) 0.002(5) -0.001(5) C5 0.032(7) 0.036(7) 0.032(7) 0.001(5) 0.001(5) -0.006(6) C6 0.029(6) 0.040(7) 0.024(6) 0.004(5) 0.006(5) -0.005(5) C7 0.035(6) 0.034(7) 0.015(5) 0.009(5) 0.002(5) -0.010(5) C8 0.030(6) 0.025(6) 0.038(7) -0.001(5) 0.009(5) -0.004(5) C9 0.026(6) 0.059(9) 0.035(7) -0.005(6) 0.007(5) -0.008(6) C10 0.041(8) 0.059(10) 0.054(9) -0.020(7) 0.005(7) -0.003(7) C11 0.068(11) 0.075(12) 0.035(8) -0.026(8) 0.004(7) -0.009(9) C12 0.057(10) 0.109(15) 0.029(8) -0.009(9) 0.008(7) -0.025(10) C13 0.056(10) 0.083(12) 0.042(9) 0.013(8) -0.007(7) -0.021(9) C14 0.034(7) 0.059(9) 0.030(7) 0.003(6) -0.003(5) -0.008(6) C15 0.044(7) 0.033(7) 0.028(6) -0.003(5) 0.000(5) 0.001(6) C16 0.049(8) 0.039(8) 0.050(8) 0.004(6) -0.007(7) -0.003(7) C17 0.079(12) 0.060(10) 0.052(10) -0.009(8) -0.028(9) -0.004(9) C18 0.112(16) 0.066(12) 0.048(10) -0.009(8) -0.039(10) 0.010(11) C19 0.113(15) 0.043(9) 0.038(8) 0.010(7) -0.014(9) 0.006(9) C20 0.075(11) 0.037(8) 0.037(8) 0.004(6) -0.010(7) 0.006(7) C21 0.032(6) 0.033(7) 0.023(6) -0.005(5) 0.007(5) -0.008(5) C22 0.054(8) 0.028(7) 0.043(8) -0.007(6) -0.013(6) 0.005(6) C23 0.054(9) 0.040(8) 0.042(8) -0.005(6) -0.015(7) -0.011(7) C24 0.052(9) 0.036(8) 0.060(9) -0.023(7) 0.005(7) -0.004(7) C25 0.061(10) 0.049(9) 0.056(10) -0.010(7) -0.008(8) 0.018(8) C26 0.055(9) 0.041(8) 0.047(8) -0.005(6) -0.017(7) 0.006(7) C27 0.028(6) 0.039(7) 0.027(6) 0.006(5) -0.006(5) 0.001(5) C28 0.030(6) 0.038(7) 0.035(7) 0.003(5) -0.006(5) 0.004(6) C29 0.041(7) 0.027(7) 0.041(7) 0.003(5) -0.003(6) -0.007(6) C30 0.057(9) 0.025(7) 0.037(7) -0.001(5) 0.003(6) 0.005(6) C31 0.054(8) 0.029(7) 0.030(7) 0.004(5) 0.008(6) 0.006(6) C32 0.043(7) 0.031(7) 0.032(7) 0.006(5) 0.003(5) -0.003(6) C33 0.045(8) 0.045(8) 0.026(6) 0.009(6) -0.001(5) 0.013(6) C34 0.058(10) 0.059(10) 0.046(9) 0.004(7) -0.002(7) 0.016(8) C35 0.075(12) 0.081(13) 0.036(8) 0.014(8) -0.006(8) 0.025(10) C36 0.093(14) 0.069(12) 0.055(11) 0.033(9) 0.009(10) 0.026(11) C37 0.068(11) 0.053(10) 0.063(11) 0.018(8) 0.015(9) 0.010(8) C38 0.049(8) 0.038(8) 0.056(9) 0.011(7) 0.014(7) 0.011(7) C39 0.036(7) 0.039(7) 0.027(6) -0.002(5) 0.002(5) 0.006(6) C40 0.038(8) 0.058(9) 0.050(9) 0.005(7) 0.010(6) 0.007(7) C41 0.033(8) 0.092(13) 0.049(9) 0.014(8) 0.011(6) 0.007(8) C42 0.034(8) 0.089(13) 0.049(9) -0.008(9) 0.001(7) 0.019(9) C43 0.049(9) 0.066(11) 0.056(10) -0.015(8) -0.005(8) 0.023(8) C44 0.040(8) 0.040(8) 0.059(9) -0.007(7) 0.000(7) 0.006(6) C45 0.039(7) 0.030(7) 0.037(7) 0.006(5) 0.010(5) 0.007(6) C46 0.030(7) 0.026(6) 0.054(8) 0.010(6) 0.011(6) 0.006(5) C47 0.037(7) 0.048(8) 0.043(8) 0.003(6) 0.017(6) -0.004(6) C48 0.060(9) 0.027(7) 0.059(9) 0.012(6) 0.033(7) 0.009(7) C49 0.053(8) 0.040(8) 0.027(6) 0.012(6) 0.011(6) 0.005(7) C50 0.040(7) 0.033(7) 0.049(8) 0.007(6) 0.021(6) 0.010(6) C51 0.044(7) 0.005(5) 0.024(6) 0.002(4) 0.003(5) 0.004(5) C52 0.042(7) 0.028(6) 0.035(7) 0.007(5) 0.003(5) -0.006(6) C53 0.029(7) 0.035(7) 0.045(8) -0.001(6) 0.002(5) 0.006(6) C54 0.045(8) 0.038(7) 0.032(7) 0.010(6) 0.019(6) 0.004(6) C55 0.060(9) 0.031(7) 0.026(6) -0.001(5) 0.001(6) -0.002(6) C56 0.044(8) 0.032(7) 0.034(7) 0.000(5) -0.001(6) -0.009(6) C57 0.024(6) 0.027(6) 0.040(7) 0.004(5) 0.007(5) -0.004(5) C58 0.033(7) 0.035(7) 0.038(7) -0.001(5) 0.007(5) -0.009(6) C59 0.056(8) 0.032(7) 0.032(7) -0.012(5) 0.008(6) -0.014(6) C60 0.051(8) 0.026(7) 0.040(7) -0.007(5) 0.007(6) -0.007(6) C61 0.063(9) 0.035(7) 0.040(8) 0.001(6) 0.013(7) 0.007(7) C62 0.031(6) 0.025(6) 0.038(7) 0.001(5) -0.005(5) -0.001(5) C63 0.106(7) 0.051(4) 0.082(6) 0.006(4) 0.040(5) 0.027(5) C64 0.106(7) 0.051(4) 0.082(6) 0.006(4) 0.040(5) 0.027(5) C65 0.106(7) 0.051(4) 0.082(6) 0.006(4) 0.040(5) 0.027(5) C66 0.106(7) 0.051(4) 0.082(6) 0.006(4) 0.040(5) 0.027(5) C67 0.106(7) 0.051(4) 0.082(6) 0.006(4) 0.040(5) 0.027(5) C68 0.106(7) 0.051(4) 0.082(6) 0.006(4) 0.040(5) 0.027(5) C69 0.046(8) 0.025(6) 0.039(7) -0.001(5) 0.009(6) -0.003(6) C70 0.037(7) 0.031(7) 0.031(6) 0.006(5) 0.000(5) 0.003(5) C71 0.038(7) 0.049(8) 0.030(7) -0.002(6) 0.004(5) -0.003(6) C72 0.036(7) 0.054(9) 0.034(7) 0.003(6) 0.010(5) -0.005(6) C73 0.038(7) 0.034(7) 0.046(8) -0.004(6) 0.004(6) -0.006(6) C74 0.058(9) 0.033(7) 0.024(6) 0.002(5) 0.000(6) -0.015(6) C75 0.036(7) 0.033(7) 0.026(6) -0.005(5) 0.004(5) -0.001(5) C76 0.040(7) 0.033(7) 0.025(6) 0.006(5) -0.003(5) -0.002(6) C77 0.037(8) 0.055(9) 0.058(9) 0.006(7) -0.007(7) 0.010(7) C78 0.043(9) 0.058(10) 0.066(10) 0.004(8) 0.013(7) 0.015(7) C79 0.038(7) 0.040(8) 0.046(8) -0.014(6) 0.018(6) 0.006(6) C80 0.038(7) 0.029(7) 0.042(7) -0.015(5) 0.004(6) -0.003(6) C81 0.026(6) 0.039(7) 0.040(7) 0.008(6) 0.016(5) 0.002(5) C82 0.021(6) 0.075(10) 0.038(7) -0.001(7) 0.002(5) 0.009(6) C83 0.041(9) 0.086(13) 0.052(9) 0.012(9) -0.010(7) -0.012(9) C84 0.029(8) 0.090(14) 0.080(13) 0.015(11) -0.001(8) -0.002(9) C85 0.041(9) 0.056(10) 0.112(15) 0.011(10) 0.026(9) 0.015(8) C86 0.028(7) 0.041(8) 0.061(9) 0.012(7) 0.013(6) 0.000(6) C87 0.034(7) 0.031(6) 0.027(6) 0.000(5) 0.004(5) 0.009(5) C88 0.040(8) 0.053(9) 0.038(7) 0.006(6) 0.000(6) -0.012(7) C89 0.055(9) 0.067(11) 0.044(9) 0.008(8) -0.008(7) -0.005(8) C90 0.075(12) 0.074(12) 0.042(9) 0.017(8) -0.001(8) 0.003(10) C91 0.062(10) 0.057(10) 0.040(8) 0.010(7) 0.008(7) -0.005(8) C92 0.049(8) 0.039(8) 0.036(7) 0.009(6) -0.002(6) -0.004(6) C93 0.026(6) 0.038(7) 0.021(6) 0.005(5) 0.003(4) -0.008(5) C94 0.027(6) 0.037(7) 0.030(6) 0.004(5) 0.005(5) -0.009(5) C95 0.037(7) 0.034(7) 0.034(7) 0.001(5) 0.003(5) 0.000(6) C96 0.032(6) 0.022(6) 0.018(5) 0.000(4) 0.000(4) 0.001(5) C97 0.15(3) 0.11(2) 0.17(3) 0.02(2) 0.01(2) 0.07(2) C99 0.049(7) 0.063(8) 0.082(9) -0.015(6) 0.033(6) 0.012(6) C100 0.049(7) 0.063(8) 0.082(9) -0.015(6) 0.033(6) 0.012(6) C101 0.049(7) 0.063(8) 0.082(9) -0.015(6) 0.033(6) 0.012(6) C102 0.049(7) 0.063(8) 0.082(9) -0.015(6) 0.033(6) 0.012(6) O1 0.056(9) 0.040(8) 0.056(9) -0.017(7) 0.007(7) 0.003(7) Cl3 0.090(4) 0.097(4) 0.121(5) -0.009(4) -0.019(3) 0.008(3) Cl4 0.090(4) 0.097(4) 0.121(5) -0.009(4) -0.019(3) 0.008(3) C98 0.09(2) 0.071(18) 0.11(2) -0.028(16) 0.008(17) -0.002(15) O2 0.030(9) 0.038(10) 0.047(10) -0.014(8) 0.021(8) -0.007(8) C103 0.051(14) 0.052(14) 0.052(14) 0.007(9) 0.015(9) -0.002(9) C104 0.053(14) 0.046(14) 0.049(14) 0.002(9) 0.010(9) -0.010(9) C105 0.050(14) 0.053(14) 0.057(14) -0.003(9) 0.012(9) -0.012(9) C106 0.045(13) 0.037(12) 0.043(12) -0.004(9) 0.010(9) 0.002(9) C107 0.09(2) 0.071(18) 0.11(2) -0.028(16) 0.008(17) -0.002(15) Cl5 0.090(4) 0.097(4) 0.121(5) -0.009(4) -0.019(3) 0.008(3) Cl6 0.090(4) 0.097(4) 0.121(5) -0.009(4) -0.019(3) 0.008(3) F1 0.107(4) 0.142(5) 0.109(4) -0.063(4) 0.010(3) -0.015(4) F2 0.107(4) 0.142(5) 0.109(4) -0.063(4) 0.010(3) -0.015(4) F3 0.107(4) 0.142(5) 0.109(4) -0.063(4) 0.010(3) -0.015(4) F4 0.107(4) 0.142(5) 0.109(4) -0.063(4) 0.010(3) -0.015(4) F5 0.107(4) 0.142(5) 0.109(4) -0.063(4) 0.010(3) -0.015(4) F6 0.107(4) 0.142(5) 0.109(4) -0.063(4) 0.010(3) -0.015(4) F7 0.051(7) 0.239(18) 0.143(12) -0.122(13) 0.000(7) 0.018(9) F8 0.079(9) 0.229(18) 0.090(9) -0.063(10) -0.005(7) 0.008(10) F9 0.064(7) 0.256(18) 0.071(8) -0.069(10) 0.000(6) 0.004(9) F10 0.095(10) 0.219(19) 0.166(16) -0.040(14) 0.015(10) 0.075(12) F11 0.107(11) 0.36(3) 0.111(12) -0.122(16) -0.024(9) 0.010(14) F12 0.116(13) 0.25(2) 0.189(18) -0.068(16) -0.036(12) 0.095(14) P1 0.0362(17) 0.0305(17) 0.0304(16) 0.0040(13) 0.0032(13) 0.0060(14) P2 0.0295(16) 0.0274(16) 0.0275(15) 0.0048(12) 0.0020(12) 0.0011(13) P3 0.0301(16) 0.0229(15) 0.0234(14) -0.0015(11) 0.0019(12) -0.0012(12) P4 0.0399(18) 0.0242(15) 0.0279(16) 0.0009(12) 0.0084(13) -0.0025(13) P5 0.0359(17) 0.0248(15) 0.0227(15) 0.0003(12) 0.0020(12) -0.0013(13) P6 0.0277(15) 0.0294(16) 0.0252(15) 0.0016(12) 0.0021(12) -0.0025(13) P7 0.035(2) 0.094(3) 0.060(3) -0.041(2) -0.0009(18) -0.007(2) P8 0.050(3) 0.215(8) 0.079(4) -0.088(5) -0.023(3) 0.046(4) Cu1 0.0357(8) 0.0271(7) 0.0257(7) 0.0019(6) 0.0029(6) -0.0023(6) Au1 0.0328(3) 0.0287(2) 0.0290(2) 0.00215(18) 0.00199(18) 0.0012(2) Au2 0.0336(3) 0.0253(2) 0.0254(2) 0.00174(17) 0.00292(18) 0.00113(19) Au3 0.0318(2) 0.0260(2) 0.0240(2) -0.00034(17) 0.00006(17) -0.00197(19) Au4 0.0345(3) 0.0246(2) 0.0249(2) 0.00017(17) 0.00157(18) -0.00249(19) Au5 0.0336(3) 0.0257(2) 0.0274(2) 0.00181(18) 0.00409(18) -0.00094(19) Cl1 0.167(8) 0.168(8) 0.109(5) 0.023(5) -0.005(5) -0.027(6) Cl2 0.152(7) 0.172(8) 0.123(6) -0.036(6) -0.010(5) -0.022(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.240(16) . ? C1 Au2 2.001(12) . ? C1 Cu1 2.209(12) . ? C2 C9 1.449(16) . ? C2 Cu1 2.389(12) . ? C3 C4 1.200(17) . ? C3 Au3 2.021(13) . ? C3 Cu1 2.097(13) . ? C4 C15 1.447(16) . ? C5 C6 1.215(17) . ? C5 Au4 1.989(12) . ? C6 C21 1.450(16) . ? C7 C8 1.238(16) . ? C7 Au5 2.004(13) . ? C7 Cu1 2.059(11) . ? C8 C27 1.450(17) . ? C8 Cu1 2.090(11) . ? C9 C10 1.372(19) . ? C9 C14 1.391(19) . ? C10 C11 1.39(2) . ? C10 H10 0.9500 . ? C11 C12 1.34(2) . ? C11 H11 0.9500 . ? C12 C13 1.37(2) . ? C12 H12 0.9500 . ? C13 C14 1.392(18) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C20 1.396(18) . ? C15 C16 1.403(18) . ? C16 C17 1.379(19) . ? C16 H16 0.9500 . ? C17 C18 1.37(2) . ? C17 H17 0.9500 . ? C18 C19 1.37(2) . ? C18 H18 0.9500 . ? C19 C20 1.41(2) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.365(16) . ? C21 C26 1.387(18) . ? C22 C23 1.401(18) . ? C22 H22 0.9500 . ? C23 C24 1.36(2) . ? C23 H23 0.9500 . ? C24 C25 1.39(2) . ? C24 H24 0.9500 . ? C25 C26 1.34(2) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.391(17) . ? C27 C32 1.403(18) . ? C28 C29 1.368(17) . ? C28 H28 0.9500 . ? C29 C30 1.381(19) . ? C29 H29 0.9500 . ? C30 C31 1.398(18) . ? C30 H30 0.9500 . ? C31 C32 1.390(17) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 C38 1.38(2) . ? C33 C34 1.407(19) . ? C33 P1 1.813(12) . ? C34 C35 1.39(2) . ? C34 H34 0.9500 . ? C35 C36 1.36(3) . ? C35 H35 0.9500 . ? C36 C37 1.36(2) . ? C36 H36 0.9500 . ? C37 C38 1.37(2) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C39 C44 1.384(18) . ? C39 C40 1.402(19) . ? C39 P1 1.807(13) . ? C40 C41 1.399(19) . ? C40 H40 0.9500 . ? C41 C42 1.37(2) . ? C41 H41 0.9500 . ? C42 C43 1.32(2) . ? C42 H42 0.9500 . ? C43 C44 1.39(2) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C45 C50 1.367(18) . ? C45 C46 1.386(18) . ? C45 P2 1.806(13) . ? C46 C47 1.388(18) . ? C46 H46 0.9500 . ? C47 C48 1.39(2) . ? C47 H47 0.9500 . ? C48 C49 1.37(2) . ? C48 H48 0.9500 . ? C49 C50 1.393(17) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 C52 1.370(17) . ? C51 C56 1.381(16) . ? C51 P3 1.793(11) . ? C52 C53 1.370(17) . ? C52 H52 0.9500 . ? C53 C54 1.386(17) . ? C53 H53 0.9500 . ? C54 C55 1.385(18) . ? C54 H54 0.9500 . ? C55 C56 1.391(18) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? C57 C58 1.399(16) . ? C57 C62 1.404(16) . ? C57 P3 1.795(12) . ? C58 C59 1.393(17) . ? C58 H58 0.9500 . ? C59 C60 1.396(19) . ? C59 H59 0.9500 . ? C60 C61 1.369(19) . ? C60 H60 0.9500 . ? C61 C62 1.382(17) . ? C61 H61 0.9500 . ? C62 H62 0.9500 . ? C63 C64 1.37(3) . ? C63 C68 1.41(3) . ? C63 P4 1.809(17) . ? C64 C65 1.47(2) . ? C64 H64 0.9500 . ? C65 C66 1.31(3) . ? C65 H65 0.9500 . ? C66 C67 1.31(3) . ? C66 H66 0.9500 . ? C67 C68 1.36(2) . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? C69 C70 1.369(17) . ? C69 C74 1.388(18) . ? C69 P4 1.801(13) . ? C70 C71 1.393(18) . ? C70 H70 0.9500 . ? C71 C72 1.395(17) . ? C71 H71 0.9500 . ? C72 C73 1.364(18) . ? C72 H72 0.9500 . ? C73 C74 1.406(18) . ? C73 H73 0.9500 . ? C74 H74 0.9500 . ? C75 C80 1.387(16) . ? C75 C76 1.398(16) . ? C75 P5 1.799(13) . ? C76 C77 1.415(19) . ? C76 H76 0.9500 . ? C77 C78 1.37(2) . ? C77 H77 0.9500 . ? C78 C79 1.38(2) . ? C78 H78 0.9500 . ? C79 C80 1.373(17) . ? C79 H79 0.9500 . ? C80 H80 0.9500 . ? C81 C82 1.362(18) . ? C81 C86 1.386(18) . ? C81 P6 1.815(12) . ? C82 C83 1.363(19) . ? C82 H82 0.9500 . ? C83 C84 1.34(2) . ? C83 H83 0.9500 . ? C84 C85 1.38(3) . ? C84 H84 0.9500 . ? C85 C86 1.39(2) . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? C87 C92 1.391(18) . ? C87 C88 1.395(17) . ? C87 P6 1.816(12) . ? C88 C89 1.354(19) . ? C88 H88 0.9500 . ? C89 C90 1.36(2) . ? C89 H89 0.9500 . ? C90 C91 1.38(2) . ? C90 H90 0.9500 . ? C91 C92 1.386(18) . ? C91 H91 0.9500 . ? C92 H92 0.9500 . ? C93 P1 1.783(12) . ? C93 P2 1.850(11) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 P2 1.830(12) . ? C94 P3 1.838(12) . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C95 P5 1.826(13) . ? C95 P4 1.831(12) . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C96 P6 1.837(11) . ? C96 P5 1.854(10) . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C97 Cl2 1.68(3) . ? C97 Cl1 1.72(3) . ? C97 H98A 0.9900 . ? C97 H98B 0.9900 . ? C99 C100 1.479(10) . ? C99 H99A 0.9800 . ? C99 H99B 0.9800 . ? C99 H99C 0.9800 . ? C100 O1 1.405(19) . ? C100 H10A 0.9900 . ? C100 H10B 0.9900 . ? C101 O1 1.393(19) . ? C101 C102 1.499(10) . ? C101 H10C 0.9900 . ? C101 H10D 0.9900 . ? C102 H10E 0.9800 . ? C102 H10F 0.9800 . ? C102 H10G 0.9800 . ? Cl3 C98 1.73(2) . ? Cl4 C98 1.72(2) . ? C98 H98C 0.9900 . ? C98 H98D 0.9900 . ? O2 C105 1.38(2) . ? O2 C104 1.39(2) . ? C103 C104 1.500(10) . ? C103 H10H 0.9800 . ? C103 H10I 0.9800 . ? C103 H10J 0.9800 . ? C104 H10K 0.9900 . ? C104 H10L 0.9900 . ? C105 C106 1.496(10) . ? C105 H10M 0.9900 . ? C105 H10N 0.9900 . ? C106 H10O 0.9800 . ? C106 H10P 0.9800 . ? C106 H10Q 0.9800 . ? C107 Cl6 1.751(9) . ? C107 Cl5 1.752(9) . ? C107 H10R 0.9900 . ? C107 H10S 0.9900 . ? F1 P7 1.543(15) . ? F2 P7 1.572(13) . ? F3 P7 1.583(15) . ? F4 P7 1.593(13) . ? F5 P7 1.587(16) . ? F6 P7 1.494(14) . ? F7 P8 1.566(16) . ? F8 P8 1.609(17) . ? F9 P8 1.583(12) . ? F10 P8 1.553(18) . ? F11 P8 1.538(16) . ? F12 P8 1.563(19) . ? P1 Au1 2.299(3) . ? P2 Au2 2.290(3) . ? P3 Au3 2.275(3) . ? P4 Au1 2.298(3) . ? P5 Au4 2.285(3) . ? P6 Au5 2.267(3) . ? Cu1 Au3 2.8577(15) . ? Cu1 Au2 3.0672(14) . ? Au1 Au4 3.1246(6) . ? Au1 Au2 3.1564(6) . ? Au2 Au4 3.0796(7) . ? Au2 Au3 3.1883(6) . ? Au4 Au5 3.0410(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 Au2 175.4(11) . . ? C2 C1 Cu1 82.5(8) . . ? Au2 C1 Cu1 93.4(5) . . ? C1 C2 C9 177.2(13) . . ? C1 C2 Cu1 66.5(7) . . ? C9 C2 Cu1 116.2(8) . . ? C4 C3 Au3 172.1(12) . . ? C4 C3 Cu1 100.1(9) . . ? Au3 C3 Cu1 87.9(5) . . ? C3 C4 C15 176.1(13) . . ? C6 C5 Au4 173.7(11) . . ? C5 C6 C21 173.6(13) . . ? C8 C7 Au5 175.2(10) . . ? C8 C7 Cu1 74.0(8) . . ? Au5 C7 Cu1 110.3(5) . . ? C7 C8 C27 157.8(12) . . ? C7 C8 Cu1 71.3(7) . . ? C27 C8 Cu1 130.8(9) . . ? C10 C9 C14 120.2(13) . . ? C10 C9 C2 120.3(13) . . ? C14 C9 C2 119.4(12) . . ? C9 C10 C11 118.5(16) . . ? C9 C10 H10 120.8 . . ? C11 C10 H10 120.8 . . ? C12 C11 C10 121.8(16) . . ? C12 C11 H11 119.1 . . ? C10 C11 H11 119.1 . . ? C11 C12 C13 120.2(15) . . ? C11 C12 H12 119.9 . . ? C13 C12 H12 119.9 . . ? C12 C13 C14 119.5(16) . . ? C12 C13 H13 120.2 . . ? C14 C13 H13 120.2 . . ? C9 C14 C13 119.6(14) . . ? C9 C14 H14 120.2 . . ? C13 C14 H14 120.2 . . ? C20 C15 C16 119.1(12) . . ? C20 C15 C4 121.0(12) . . ? C16 C15 C4 119.9(11) . . ? C17 C16 C15 120.3(14) . . ? C17 C16 H16 119.9 . . ? C15 C16 H16 119.9 . . ? C18 C17 C16 120.1(16) . . ? C18 C17 H17 119.9 . . ? C16 C17 H17 119.9 . . ? C17 C18 C19 121.2(14) . . ? C17 C18 H18 119.4 . . ? C19 C18 H18 119.4 . . ? C18 C19 C20 119.4(14) . . ? C18 C19 H19 120.3 . . ? C20 C19 H19 120.3 . . ? C15 C20 C19 119.8(14) . . ? C15 C20 H20 120.1 . . ? C19 C20 H20 120.1 . . ? C22 C21 C26 118.5(11) . . ? C22 C21 C6 120.2(11) . . ? C26 C21 C6 121.1(11) . . ? C21 C22 C23 120.4(12) . . ? C21 C22 H22 119.8 . . ? C23 C22 H22 119.8 . . ? C24 C23 C22 120.7(12) . . ? C24 C23 H23 119.6 . . ? C22 C23 H23 119.6 . . ? C23 C24 C25 117.5(12) . . ? C23 C24 H24 121.3 . . ? C25 C24 H24 121.3 . . ? C26 C25 C24 122.3(14) . . ? C26 C25 H25 118.9 . . ? C24 C25 H25 118.9 . . ? C25 C26 C21 120.6(12) . . ? C25 C26 H26 119.7 . . ? C21 C26 H26 119.7 . . ? C28 C27 C32 118.9(12) . . ? C28 C27 C8 117.8(11) . . ? C32 C27 C8 123.3(11) . . ? C29 C28 C27 119.9(13) . . ? C29 C28 H28 120.0 . . ? C27 C28 H28 120.0 . . ? C28 C29 C30 121.6(12) . . ? C28 C29 H29 119.2 . . ? C30 C29 H29 119.2 . . ? C29 C30 C31 119.9(12) . . ? C29 C30 H30 120.1 . . ? C31 C30 H30 120.1 . . ? C32 C31 C30 118.6(12) . . ? C32 C31 H31 120.7 . . ? C30 C31 H31 120.7 . . ? C31 C32 C27 121.2(12) . . ? C31 C32 H32 119.4 . . ? C27 C32 H32 119.4 . . ? C38 C33 C34 119.7(13) . . ? C38 C33 P1 121.1(10) . . ? C34 C33 P1 119.2(11) . . ? C35 C34 C33 118.4(16) . . ? C35 C34 H34 120.8 . . ? C33 C34 H34 120.8 . . ? C36 C35 C34 121.0(16) . . ? C36 C35 H35 119.5 . . ? C34 C35 H35 119.5 . . ? C35 C36 C37 119.9(15) . . ? C35 C36 H36 120.1 . . ? C37 C36 H36 120.1 . . ? C36 C37 C38 121.6(17) . . ? C36 C37 H37 119.2 . . ? C38 C37 H37 119.2 . . ? C37 C38 C33 119.4(15) . . ? C37 C38 H38 120.3 . . ? C33 C38 H38 120.3 . . ? C44 C39 C40 119.9(13) . . ? C44 C39 P1 117.7(10) . . ? C40 C39 P1 121.1(10) . . ? C41 C40 C39 117.3(14) . . ? C41 C40 H40 121.4 . . ? C39 C40 H40 121.4 . . ? C42 C41 C40 121.4(16) . . ? C42 C41 H41 119.3 . . ? C40 C41 H41 119.3 . . ? C43 C42 C41 120.4(15) . . ? C43 C42 H42 119.8 . . ? C41 C42 H42 119.8 . . ? C42 C43 C44 121.5(15) . . ? C42 C43 H43 119.3 . . ? C44 C43 H43 119.3 . . ? C39 C44 C43 119.3(15) . . ? C39 C44 H44 120.3 . . ? C43 C44 H44 120.3 . . ? C50 C45 C46 120.3(12) . . ? C50 C45 P2 119.6(10) . . ? C46 C45 P2 119.9(10) . . ? C45 C46 C47 120.1(13) . . ? C45 C46 H46 119.9 . . ? C47 C46 H46 119.9 . . ? C48 C47 C46 119.9(13) . . ? C48 C47 H47 120.1 . . ? C46 C47 H47 120.1 . . ? C49 C48 C47 119.2(12) . . ? C49 C48 H48 120.4 . . ? C47 C48 H48 120.4 . . ? C48 C49 C50 121.3(13) . . ? C48 C49 H49 119.4 . . ? C50 C49 H49 119.4 . . ? C45 C50 C49 119.3(13) . . ? C45 C50 H50 120.4 . . ? C49 C50 H50 120.4 . . ? C52 C51 C56 119.0(11) . . ? C52 C51 P3 118.4(9) . . ? C56 C51 P3 122.5(9) . . ? C51 C52 C53 119.6(12) . . ? C51 C52 H52 120.2 . . ? C53 C52 H52 120.2 . . ? C52 C53 C54 122.5(12) . . ? C52 C53 H53 118.7 . . ? C54 C53 H53 118.7 . . ? C55 C54 C53 117.9(11) . . ? C55 C54 H54 121.1 . . ? C53 C54 H54 121.1 . . ? C54 C55 C56 119.5(11) . . ? C54 C55 H55 120.3 . . ? C56 C55 H55 120.3 . . ? C51 C56 C55 121.4(12) . . ? C51 C56 H56 119.3 . . ? C55 C56 H56 119.3 . . ? C58 C57 C62 118.6(11) . . ? C58 C57 P3 123.0(9) . . ? C62 C57 P3 118.4(9) . . ? C59 C58 C57 120.4(12) . . ? C59 C58 H58 119.8 . . ? C57 C58 H58 119.8 . . ? C58 C59 C60 119.9(12) . . ? C58 C59 H59 120.0 . . ? C60 C59 H59 120.0 . . ? C61 C60 C59 119.6(12) . . ? C61 C60 H60 120.2 . . ? C59 C60 H60 120.2 . . ? C60 C61 C62 121.3(13) . . ? C60 C61 H61 119.3 . . ? C62 C61 H61 119.3 . . ? C61 C62 C57 120.1(11) . . ? C61 C62 H62 120.0 . . ? C57 C62 H62 120.0 . . ? C64 C63 C68 117.7(17) . . ? C64 C63 P4 122.0(17) . . ? C68 C63 P4 120.3(16) . . ? C63 C64 C65 117(2) . . ? C63 C64 H64 121.5 . . ? C65 C64 H64 121.5 . . ? C66 C65 C64 121(2) . . ? C66 C65 H65 119.5 . . ? C64 C65 H65 119.5 . . ? C67 C66 C65 122.0(19) . . ? C67 C66 H66 119.0 . . ? C65 C66 H66 119.0 . . ? C66 C67 C68 120(2) . . ? C66 C67 H67 120.2 . . ? C68 C67 H67 120.2 . . ? C67 C68 C63 122(2) . . ? C67 C68 H68 118.8 . . ? C63 C68 H68 118.8 . . ? C70 C69 C74 120.0(12) . . ? C70 C69 P4 117.9(10) . . ? C74 C69 P4 122.0(10) . . ? C69 C70 C71 120.7(12) . . ? C69 C70 H70 119.7 . . ? C71 C70 H70 119.7 . . ? C70 C71 C72 119.7(12) . . ? C70 C71 H71 120.2 . . ? C72 C71 H71 120.2 . . ? C73 C72 C71 119.6(12) . . ? C73 C72 H72 120.2 . . ? C71 C72 H72 120.2 . . ? C72 C73 C74 120.8(12) . . ? C72 C73 H73 119.6 . . ? C74 C73 H73 119.6 . . ? C69 C74 C73 119.2(12) . . ? C69 C74 H74 120.4 . . ? C73 C74 H74 120.4 . . ? C80 C75 C76 120.3(12) . . ? C80 C75 P5 122.1(9) . . ? C76 C75 P5 117.6(9) . . ? C75 C76 C77 118.0(12) . . ? C75 C76 H76 121.0 . . ? C77 C76 H76 121.0 . . ? C78 C77 C76 120.4(13) . . ? C78 C77 H77 119.8 . . ? C76 C77 H77 119.8 . . ? C77 C78 C79 120.8(13) . . ? C77 C78 H78 119.6 . . ? C79 C78 H78 119.6 . . ? C80 C79 C78 119.8(13) . . ? C80 C79 H79 120.1 . . ? C78 C79 H79 120.1 . . ? C79 C80 C75 120.7(12) . . ? C79 C80 H80 119.7 . . ? C75 C80 H80 119.7 . . ? C82 C81 C86 118.5(12) . . ? C82 C81 P6 121.6(10) . . ? C86 C81 P6 119.7(10) . . ? C81 C82 C83 120.9(15) . . ? C81 C82 H82 119.5 . . ? C83 C82 H82 119.5 . . ? C84 C83 C82 121.1(16) . . ? C84 C83 H83 119.5 . . ? C82 C83 H83 119.5 . . ? C83 C84 C85 120.1(15) . . ? C83 C84 H84 119.9 . . ? C85 C84 H84 119.9 . . ? C84 C85 C86 119.0(16) . . ? C84 C85 H85 120.5 . . ? C86 C85 H85 120.5 . . ? C81 C86 C85 120.3(15) . . ? C81 C86 H86 119.9 . . ? C85 C86 H86 119.9 . . ? C92 C87 C88 119.6(11) . . ? C92 C87 P6 118.2(9) . . ? C88 C87 P6 122.1(10) . . ? C89 C88 C87 118.8(13) . . ? C89 C88 H88 120.6 . . ? C87 C88 H88 120.6 . . ? C88 C89 C90 122.6(14) . . ? C88 C89 H89 118.7 . . ? C90 C89 H89 118.7 . . ? C89 C90 C91 119.6(14) . . ? C89 C90 H90 120.2 . . ? C91 C90 H90 120.2 . . ? C90 C91 C92 119.4(15) . . ? C90 C91 H91 120.3 . . ? C92 C91 H91 120.3 . . ? C91 C92 C87 120.0(13) . . ? C91 C92 H92 120.0 . . ? C87 C92 H92 120.0 . . ? P1 C93 P2 110.6(6) . . ? P1 C93 H93A 109.5 . . ? P2 C93 H93A 109.5 . . ? P1 C93 H93B 109.5 . . ? P2 C93 H93B 109.5 . . ? H93A C93 H93B 108.1 . . ? P2 C94 P3 114.0(6) . . ? P2 C94 H94A 108.8 . . ? P3 C94 H94A 108.8 . . ? P2 C94 H94B 108.8 . . ? P3 C94 H94B 108.8 . . ? H94A C94 H94B 107.7 . . ? P5 C95 P4 111.8(6) . . ? P5 C95 H95A 109.3 . . ? P4 C95 H95A 109.3 . . ? P5 C95 H95B 109.3 . . ? P4 C95 H95B 109.3 . . ? H95A C95 H95B 107.9 . . ? P6 C96 P5 109.4(5) . . ? P6 C96 H96A 109.8 . . ? P5 C96 H96A 109.8 . . ? P6 C96 H96B 109.8 . . ? P5 C96 H96B 109.8 . . ? H96A C96 H96B 108.2 . . ? Cl2 C97 Cl1 114(2) . . ? Cl2 C97 H98A 108.7 . . ? Cl1 C97 H98A 108.7 . . ? Cl2 C97 H98B 108.7 . . ? Cl1 C97 H98B 108.7 . . ? H98A C97 H98B 107.6 . . ? C100 C99 H99A 109.5 . . ? C100 C99 H99B 109.5 . . ? H99A C99 H99B 109.5 . . ? C100 C99 H99C 109.5 . . ? H99A C99 H99C 109.5 . . ? H99B C99 H99C 109.5 . . ? O1 C100 C99 108.3(19) . . ? O1 C100 H10A 110.0 . . ? C99 C100 H10A 110.0 . . ? O1 C100 H10B 110.0 . . ? C99 C100 H10B 110.0 . . ? H10A C100 H10B 108.4 . . ? O1 C101 C102 108.7(19) . . ? O1 C101 H10C 110.0 . . ? C102 C101 H10C 110.0 . . ? O1 C101 H10D 110.0 . . ? C102 C101 H10D 110.0 . . ? H10C C101 H10D 108.3 . . ? C101 C102 H10E 109.5 . . ? C101 C102 H10F 109.5 . . ? H10E C102 H10F 109.5 . . ? C101 C102 H10G 109.5 . . ? H10E C102 H10G 109.5 . . ? H10F C102 H10G 109.5 . . ? C101 O1 C100 112.0(16) . . ? Cl4 C98 Cl3 115.8(19) . . ? Cl4 C98 H98C 108.3 . . ? Cl3 C98 H98C 108.3 . . ? Cl4 C98 H98D 108.3 . . ? Cl3 C98 H98D 108.3 . . ? H98C C98 H98D 107.4 . . ? C105 O2 C104 114(3) . . ? C104 C103 H10H 109.5 . . ? C104 C103 H10I 109.5 . . ? H10H C103 H10I 109.5 . . ? C104 C103 H10J 109.5 . . ? H10H C103 H10J 109.5 . . ? H10I C103 H10J 109.5 . . ? O2 C104 C103 114(3) . . ? O2 C104 H10K 108.6 . . ? C103 C104 H10K 108.6 . . ? O2 C104 H10L 108.6 . . ? C103 C104 H10L 108.6 . . ? H10K C104 H10L 107.6 . . ? O2 C105 C106 107(3) . . ? O2 C105 H10M 110.2 . . ? C106 C105 H10M 110.2 . . ? O2 C105 H10N 110.2 . . ? C106 C105 H10N 110.2 . . ? H10M C105 H10N 108.5 . . ? C105 C106 H10O 109.5 . . ? C105 C106 H10P 109.5 . . ? H10O C106 H10P 109.5 . . ? C105 C106 H10Q 109.5 . . ? H10O C106 H10Q 109.5 . . ? H10P C106 H10Q 109.5 . . ? Cl6 C107 Cl5 107.7(15) . . ? Cl6 C107 H10R 110.2 . . ? Cl5 C107 H10R 110.2 . . ? Cl6 C107 H10S 110.2 . . ? Cl5 C107 H10S 110.2 . . ? H10R C107 H10S 108.5 . . ? C93 P1 C39 108.6(6) . . ? C93 P1 C33 106.3(6) . . ? C39 P1 C33 105.7(6) . . ? C93 P1 Au1 113.3(4) . . ? C39 P1 Au1 108.9(4) . . ? C33 P1 Au1 113.7(5) . . ? C45 P2 C94 109.5(6) . . ? C45 P2 C93 104.6(5) . . ? C94 P2 C93 100.4(5) . . ? C45 P2 Au2 113.7(4) . . ? C94 P2 Au2 113.5(4) . . ? C93 P2 Au2 114.0(4) . . ? C51 P3 C57 107.2(5) . . ? C51 P3 C94 103.8(5) . . ? C57 P3 C94 104.2(5) . . ? C51 P3 Au3 114.8(4) . . ? C57 P3 Au3 112.7(4) . . ? C94 P3 Au3 113.2(4) . . ? C69 P4 C63 105.2(8) . . ? C69 P4 C95 107.4(6) . . ? C63 P4 C95 107.6(7) . . ? C69 P4 Au1 114.1(4) . . ? C63 P4 Au1 110.4(8) . . ? C95 P4 Au1 111.8(4) . . ? C75 P5 C95 107.1(6) . . ? C75 P5 C96 106.0(5) . . ? C95 P5 C96 100.6(5) . . ? C75 P5 Au4 113.8(4) . . ? C95 P5 Au4 117.1(4) . . ? C96 P5 Au4 110.9(4) . . ? C81 P6 C87 106.1(6) . . ? C81 P6 C96 105.0(5) . . ? C87 P6 C96 104.3(5) . . ? C81 P6 Au5 118.2(4) . . ? C87 P6 Au5 113.4(4) . . ? C96 P6 Au5 108.7(4) . . ? F6 P7 F1 102.5(9) . . ? F6 P7 F2 91.0(7) . . ? F1 P7 F2 91.5(7) . . ? F6 P7 F3 170.5(9) . . ? F1 P7 F3 87.0(8) . . ? F2 P7 F3 89.8(7) . . ? F6 P7 F5 83.1(8) . . ? F1 P7 F5 174.2(9) . . ? F2 P7 F5 86.8(8) . . ? F3 P7 F5 87.5(8) . . ? F6 P7 F4 90.3(7) . . ? F1 P7 F4 91.5(7) . . ? F2 P7 F4 176.4(9) . . ? F3 P7 F4 88.4(7) . . ? F5 P7 F4 90.1(7) . . ? F11 P8 F10 90.8(11) . . ? F11 P8 F12 92.8(12) . . ? F10 P8 F12 176.2(10) . . ? F11 P8 F7 89.7(9) . . ? F10 P8 F7 93.4(11) . . ? F12 P8 F7 88.0(10) . . ? F11 P8 F9 179.1(12) . . ? F10 P8 F9 90.1(10) . . ? F12 P8 F9 86.3(10) . . ? F7 P8 F9 90.1(8) . . ? F11 P8 F8 89.1(10) . . ? F10 P8 F8 89.3(9) . . ? F12 P8 F8 89.4(12) . . ? F7 P8 F8 177.1(11) . . ? F9 P8 F8 91.0(7) . . ? C7 Cu1 C8 34.7(5) . . ? C7 Cu1 C3 147.4(5) . . ? C8 Cu1 C3 113.6(4) . . ? C7 Cu1 C1 109.5(5) . . ? C8 Cu1 C1 142.6(5) . . ? C3 Cu1 C1 103.1(4) . . ? C7 Cu1 C2 104.5(4) . . ? C8 Cu1 C2 137.0(4) . . ? C3 Cu1 C2 102.4(4) . . ? C1 Cu1 C2 31.0(4) . . ? C7 Cu1 Au3 130.9(3) . . ? C8 Cu1 Au3 105.0(3) . . ? C3 Cu1 Au3 45.0(3) . . ? C1 Cu1 Au3 95.3(3) . . ? C2 Cu1 Au3 117.1(3) . . ? C7 Cu1 Au2 108.7(3) . . ? C8 Cu1 Au2 123.5(3) . . ? C3 Cu1 Au2 97.0(3) . . ? C1 Cu1 Au2 40.6(3) . . ? C2 Cu1 Au2 71.6(3) . . ? Au3 Cu1 Au2 65.00(3) . . ? P4 Au1 P1 165.30(11) . . ? P4 Au1 Au4 94.35(8) . . ? P1 Au1 Au4 95.63(8) . . ? P4 Au1 Au2 102.10(8) . . ? P1 Au1 Au2 92.31(8) . . ? Au4 Au1 Au2 58.720(14) . . ? C1 Au2 P2 176.5(4) . . ? C1 Au2 Cu1 46.0(3) . . ? P2 Au2 Cu1 132.63(8) . . ? C1 Au2 Au4 74.7(4) . . ? P2 Au2 Au4 108.69(8) . . ? Cu1 Au2 Au4 89.63(3) . . ? C1 Au2 Au1 102.8(3) . . ? P2 Au2 Au1 79.66(8) . . ? Cu1 Au2 Au1 143.70(3) . . ? Au4 Au2 Au1 60.126(14) . . ? C1 Au2 Au3 90.2(4) . . ? P2 Au2 Au3 86.90(8) . . ? Cu1 Au2 Au3 54.32(3) . . ? Au4 Au2 Au3 137.951(19) . . ? Au1 Au2 Au3 161.02(2) . . ? C3 Au3 P3 174.8(3) . . ? C3 Au3 Cu1 47.2(4) . . ? P3 Au3 Cu1 136.12(8) . . ? C3 Au3 Au2 95.0(3) . . ? P3 Au3 Au2 90.10(8) . . ? Cu1 Au3 Au2 60.68(3) . . ? C5 Au4 P5 173.6(4) . . ? C5 Au4 Au5 83.8(3) . . ? P5 Au4 Au5 92.04(7) . . ? C5 Au4 Au2 73.7(4) . . ? P5 Au4 Au2 111.71(8) . . ? Au5 Au4 Au2 95.197(17) . . ? C5 Au4 Au1 105.4(4) . . ? P5 Au4 Au1 80.60(8) . . ? Au5 Au4 Au1 149.38(2) . . ? Au2 Au4 Au1 61.155(15) . . ? C7 Au5 P6 173.0(3) . . ? C7 Au5 Au4 105.8(3) . . ? P6 Au5 Au4 79.32(8) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 2.681 _refine_diff_density_min -1.752 _refine_diff_density_rms 0.237 _database_code_depnum_ccdc_archive 'CCDC 962933' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_2a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H62 Au3 Cu O3 P3, F6 P, 4(C H2 Cl2)' _chemical_formula_sum 'C60 H70 Au3 Cl8 Cu F6 O3 P4' _chemical_formula_weight 2015.08 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Cu Cu 0.3201 1.2651 '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 triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.5790(4) _cell_length_b 22.2737(7) _cell_length_c 26.5801(8) _cell_angle_alpha 98.668(2) _cell_angle_beta 103.591(2) _cell_angle_gamma 93.497(2) _cell_volume 7119.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9385 _cell_measurement_theta_min 2.65 _cell_measurement_theta_max 41.00 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.86 _exptl_crystal_size_mid 0.79 _exptl_crystal_size_min 0.42 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.880 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3880 _exptl_absorpt_coefficient_mu 6.904 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.0663 _exptl_absorpt_correction_T_max 0.1596 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'flat graphite crystal' _diffrn_measurement_device_type 'Bruker SMART APEX II CCD' _diffrn_measurement_device '62mm x 62mm CCD camera on three-circle goniostat' _diffrn_detector_area_resol_mean 16 # 8 for binned mode _diffrn_measurement_method '\f scans and \w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 168004 _diffrn_reflns_av_R_equivalents 0.0380 _diffrn_reflns_av_sigmaI/netI 0.0249 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_max 25.50 _reflns_number_total 26371 _reflns_number_gt 23176 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker AXS, 2010)' _computing_cell_refinement 'SAINT (Bruker AXS, 2009)' _computing_data_reduction 'SAINT (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond v.3.2g (Brandenburg, 2011)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+76.7084P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 26371 _refine_ls_number_parameters 1556 _refine_ls_number_restraints 49 _refine_ls_R_factor_all 0.0450 _refine_ls_R_factor_gt 0.0363 _refine_ls_wR_factor_ref 0.0985 _refine_ls_wR_factor_gt 0.0915 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.065 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.9820(6) 0.6972(3) 0.3464(3) 0.0244(14) Uani 1 1 d . . . C2 C 1.0589(6) 0.7128(3) 0.3854(2) 0.0230(14) Uani 1 1 d . . . C3 C 0.7544(5) 0.7607(3) 0.3792(2) 0.0192(13) Uani 1 1 d . . . C4 C 0.7570(6) 0.7363(3) 0.4163(3) 0.0228(14) Uani 1 1 d . . . C5 C 0.9803(6) 0.8650(3) 0.4201(3) 0.0245(14) Uani 1 1 d . . . C6 C 0.9990(6) 0.8527(3) 0.4634(3) 0.0232(14) Uani 1 1 d . . . C7 C 1.1677(6) 0.7186(3) 0.4237(3) 0.0265(15) Uani 1 1 d . . . C8 C 1.2354(6) 0.7787(3) 0.4258(3) 0.0294(16) Uani 1 1 d . . . H8A H 1.1918 0.8130 0.4330 0.035 Uiso 1 1 calc R . . H8B H 1.3023 0.7832 0.4550 0.035 Uiso 1 1 calc R . . C9 C 1.2687(7) 0.7819(4) 0.3749(3) 0.0390(19) Uani 1 1 d . . . H9A H 1.2021 0.7820 0.3464 0.047 Uiso 1 1 calc R . . H9B H 1.3157 0.8204 0.3788 0.047 Uiso 1 1 calc R . . C10 C 1.3300(8) 0.7289(5) 0.3604(4) 0.051(2) Uani 1 1 d . . . H10A H 1.4006 0.7312 0.3870 0.061 Uiso 1 1 calc R . . H10B H 1.3466 0.7310 0.3261 0.061 Uiso 1 1 calc R . . C11 C 1.2639(8) 0.6691(4) 0.3571(4) 0.047(2) Uani 1 1 d . . . H11A H 1.3082 0.6351 0.3498 0.057 Uiso 1 1 calc R . . H11B H 1.1975 0.6647 0.3277 0.057 Uiso 1 1 calc R . . C12 C 1.2296(7) 0.6652(4) 0.4080(3) 0.0389(19) Uani 1 1 d . . . H12A H 1.1823 0.6266 0.4035 0.047 Uiso 1 1 calc R . . H12B H 1.2960 0.6644 0.4365 0.047 Uiso 1 1 calc R . . C13 C 0.7514(6) 0.6985(3) 0.4576(3) 0.0236(14) Uani 1 1 d . . . C14 C 0.8177(7) 0.6440(3) 0.4511(3) 0.0325(17) Uani 1 1 d . . . H14A H 0.8202 0.6216 0.4808 0.039 Uiso 1 1 calc R . . H14B H 0.8941 0.6586 0.4519 0.039 Uiso 1 1 calc R . . C15 C 0.7670(8) 0.6009(4) 0.3995(4) 0.043(2) Uani 1 1 d . . . H15A H 0.7721 0.6220 0.3698 0.052 Uiso 1 1 calc R . . H15B H 0.8089 0.5648 0.3973 0.052 Uiso 1 1 calc R . . C16 C 0.6473(8) 0.5800(4) 0.3948(4) 0.053(2) Uani 1 1 d . . . H16A H 0.6428 0.5542 0.4217 0.064 Uiso 1 1 calc R . . H16B H 0.6153 0.5550 0.3598 0.064 Uiso 1 1 calc R . . C17 C 0.5811(7) 0.6342(4) 0.4024(3) 0.041(2) Uani 1 1 d . . . H17A H 0.5767 0.6566 0.3726 0.049 Uiso 1 1 calc R . . H17B H 0.5053 0.6191 0.4022 0.049 Uiso 1 1 calc R . . C18 C 0.6319(6) 0.6774(3) 0.4534(3) 0.0307(16) Uani 1 1 d . . . H18A H 0.6275 0.6566 0.4833 0.037 Uiso 1 1 calc R . . H18B H 0.5897 0.7134 0.4555 0.037 Uiso 1 1 calc R . . C19 C 1.0249(6) 0.8436(3) 0.5191(3) 0.0243(14) Uani 1 1 d . . . C20 C 1.1456(6) 0.8656(3) 0.5465(3) 0.0284(15) Uani 1 1 d . . . H20A H 1.1631 0.8548 0.5821 0.034 Uiso 1 1 calc R . . H20B H 1.1937 0.8445 0.5265 0.034 Uiso 1 1 calc R . . C21 C 1.1686(6) 0.9345(3) 0.5507(3) 0.0331(17) Uani 1 1 d . . . H21A H 1.2458 0.9475 0.5701 0.040 Uiso 1 1 calc R . . H21B H 1.1585 0.9448 0.5150 0.040 Uiso 1 1 calc R . . C22 C 1.0924(7) 0.9689(4) 0.5787(3) 0.0391(19) Uani 1 1 d . . . H22A H 1.1090 0.9628 0.6157 0.047 Uiso 1 1 calc R . . H22B H 1.1054 1.0131 0.5783 0.047 Uiso 1 1 calc R . . C23 C 0.9732(7) 0.9470(4) 0.5525(3) 0.0362(18) Uani 1 1 d . . . H23A H 0.9545 0.9579 0.5169 0.043 Uiso 1 1 calc R . . H23B H 0.9260 0.9681 0.5731 0.043 Uiso 1 1 calc R . . C24 C 0.9495(6) 0.8786(4) 0.5482(3) 0.0301(16) Uani 1 1 d . . . H24A H 0.8719 0.8661 0.5292 0.036 Uiso 1 1 calc R . . H24B H 0.9604 0.8682 0.5839 0.036 Uiso 1 1 calc R . . C25 C 0.7585(6) 0.6216(3) 0.1498(3) 0.0236(14) Uani 1 1 d . . . C26 C 0.8333(7) 0.6344(4) 0.1216(3) 0.0406(19) Uani 1 1 d . . . H26 H 0.8693 0.6745 0.1271 0.049 Uiso 1 1 calc R . . C27 C 0.8561(8) 0.5891(5) 0.0851(4) 0.053(2) Uani 1 1 d . . . H27 H 0.9060 0.5985 0.0649 0.063 Uiso 1 1 calc R . . C28 C 0.8069(8) 0.5303(4) 0.0779(4) 0.051(2) Uani 1 1 d . . . H28 H 0.8247 0.4990 0.0537 0.062 Uiso 1 1 calc R . . C29 C 0.7324(9) 0.5176(4) 0.1057(3) 0.046(2) Uani 1 1 d . . . H29 H 0.6971 0.4773 0.1002 0.055 Uiso 1 1 calc R . . C30 C 0.7077(7) 0.5630(3) 0.1420(3) 0.0344(17) Uani 1 1 d . . . H30 H 0.6561 0.5537 0.1614 0.041 Uiso 1 1 calc R . . C31 C 0.5929(6) 0.6634(3) 0.2020(3) 0.0238(14) Uani 1 1 d . . . C32 C 0.5635(7) 0.6518(3) 0.2471(3) 0.0344(17) Uani 1 1 d . . . H32 H 0.6183 0.6488 0.2778 0.041 Uiso 1 1 calc R . . C33 C 0.4533(7) 0.6447(4) 0.2467(4) 0.046(2) Uani 1 1 d . . . H33 H 0.4321 0.6369 0.2773 0.055 Uiso 1 1 calc R . . C34 C 0.3744(8) 0.6489(4) 0.2022(5) 0.054(3) Uani 1 1 d . . . H34 H 0.2990 0.6444 0.2025 0.065 Uiso 1 1 calc R . . C35 C 0.4027(7) 0.6595(4) 0.1569(4) 0.045(2) Uani 1 1 d . . . H35 H 0.3472 0.6616 0.1263 0.054 Uiso 1 1 calc R . . C36 C 0.5116(6) 0.6671(3) 0.1564(3) 0.0312(16) Uani 1 1 d . . . H36 H 0.5318 0.6747 0.1255 0.037 Uiso 1 1 calc R . . C37 C 0.5639(6) 0.8201(3) 0.1986(3) 0.0271(15) Uani 1 1 d . . . C38 C 0.5321(7) 0.8328(5) 0.1484(3) 0.053(3) Uani 1 1 d . . . H38 H 0.5851 0.8378 0.1287 0.064 Uiso 1 1 calc R . . C39 C 0.4232(9) 0.8382(7) 0.1271(4) 0.074(4) Uani 1 1 d . . . H39 H 0.4013 0.8473 0.0926 0.088 Uiso 1 1 calc R . . C40 C 0.3463(7) 0.8307(5) 0.1545(4) 0.058(3) Uani 1 1 d . . . H40 H 0.2713 0.8349 0.1395 0.070 Uiso 1 1 calc R . . C41 C 0.3777(7) 0.8170(4) 0.2044(4) 0.044(2) Uani 1 1 d . . . H41 H 0.3240 0.8105 0.2234 0.053 Uiso 1 1 calc R . . C42 C 0.4867(6) 0.8126(3) 0.2268(3) 0.0295(16) Uani 1 1 d . . . H42 H 0.5085 0.8044 0.2616 0.035 Uiso 1 1 calc R . . C43 C 0.9936(5) 0.8416(3) 0.2247(3) 0.0232(14) Uani 1 1 d . . . C44 C 1.0402(6) 0.7951(3) 0.2479(3) 0.0279(15) Uani 1 1 d . . . H44 H 1.0409 0.7937 0.2835 0.033 Uiso 1 1 calc R . . C45 C 1.0857(6) 0.7504(4) 0.2205(3) 0.0352(17) Uani 1 1 d . . . H45 H 1.1173 0.7186 0.2371 0.042 Uiso 1 1 calc R . . C46 C 1.0853(7) 0.7522(4) 0.1688(3) 0.0393(19) Uani 1 1 d . . . H46 H 1.1162 0.7214 0.1496 0.047 Uiso 1 1 calc R . . C47 C 1.0404(6) 0.7985(4) 0.1452(3) 0.0339(17) Uani 1 1 d . . . H47 H 1.0400 0.7994 0.1095 0.041 Uiso 1 1 calc R . . C48 C 0.9956(6) 0.8439(3) 0.1726(3) 0.0280(15) Uani 1 1 d . . . H48 H 0.9665 0.8764 0.1562 0.034 Uiso 1 1 calc R . . C49 C 0.9691(6) 0.9710(3) 0.2536(3) 0.0261(15) Uani 1 1 d . . . C50 C 1.0524(7) 1.0044(3) 0.2942(3) 0.0357(18) Uani 1 1 d . . . H50 H 1.0798 0.9882 0.3253 0.043 Uiso 1 1 calc R . . C51 C 1.0947(8) 1.0609(4) 0.2891(4) 0.048(2) Uani 1 1 d . . . H51 H 1.1523 1.0833 0.3165 0.058 Uiso 1 1 calc R . . C52 C 1.0546(7) 1.0849(4) 0.2449(4) 0.043(2) Uani 1 1 d . . . H52 H 1.0858 1.1235 0.2412 0.051 Uiso 1 1 calc R . . C53 C 0.9699(8) 1.0540(4) 0.2061(3) 0.043(2) Uani 1 1 d . . . H53 H 0.9403 1.0718 0.1761 0.052 Uiso 1 1 calc R . . C54 C 0.9269(7) 0.9969(3) 0.2100(3) 0.0367(18) Uani 1 1 d . . . H54 H 0.8683 0.9753 0.1826 0.044 Uiso 1 1 calc R . . C55 C 0.7447(6) 0.7514(3) 0.1809(2) 0.0214(13) Uani 1 1 d . . . H55A H 0.6950 0.7488 0.1455 0.026 Uiso 1 1 calc R . . H55B H 0.8207 0.7621 0.1784 0.026 Uiso 1 1 calc R . . C56 C 0.7802(5) 0.8822(3) 0.2219(2) 0.0211(13) Uani 1 1 d . . . H56A H 0.7407 0.9167 0.2335 0.025 Uiso 1 1 calc R . . H56B H 0.7789 0.8823 0.1845 0.025 Uiso 1 1 calc R . . C57 C 0.6609(6) 0.6936(3) 0.7054(3) 0.0232(14) Uani 1 1 d . . . C58 C 0.7008(6) 0.7088(3) 0.6714(3) 0.0231(14) Uani 1 1 d . . . C59 C 0.4126(6) 0.7586(3) 0.6931(2) 0.0225(14) Uani 1 1 d . . . C60 C 0.3759(6) 0.7339(3) 0.6481(3) 0.0226(14) Uani 1 1 d . . . C61 C 0.6158(6) 0.8662(3) 0.6891(3) 0.0238(14) Uani 1 1 d . . . C62 C 0.5900(5) 0.8556(3) 0.6415(3) 0.0230(14) Uani 1 1 d . . . C63 C 0.7686(6) 0.7120(3) 0.6329(3) 0.0270(15) Uani 1 1 d . . . C64 C 0.8555(6) 0.7677(3) 0.6512(3) 0.0294(16) Uani 1 1 d . . . H64A H 0.8915 0.7727 0.6225 0.035 Uiso 1 1 calc R . . H64B H 0.8184 0.8048 0.6585 0.035 Uiso 1 1 calc R . . C65 C 0.9422(7) 0.7619(4) 0.6998(3) 0.0410(19) Uani 1 1 d . . . H65A H 0.9990 0.7972 0.7081 0.049 Uiso 1 1 calc R . . H65B H 0.9081 0.7629 0.7299 0.049 Uiso 1 1 calc R . . C66 C 0.9956(9) 0.7040(5) 0.6927(4) 0.063(3) Uani 1 1 d . . . H66A H 1.0379 0.7054 0.6658 0.075 Uiso 1 1 calc R . . H66B H 1.0477 0.7005 0.7262 0.075 Uiso 1 1 calc R . . C67 C 0.9126(9) 0.6493(4) 0.6763(4) 0.054(3) Uani 1 1 d . . . H67A H 0.8763 0.6453 0.7050 0.065 Uiso 1 1 calc R . . H67B H 0.9506 0.6123 0.6700 0.065 Uiso 1 1 calc R . . C68 C 0.8260(8) 0.6537(4) 0.6267(3) 0.041(2) Uani 1 1 d . . . H68A H 0.7707 0.6178 0.6184 0.050 Uiso 1 1 calc R . . H68B H 0.8612 0.6529 0.5970 0.050 Uiso 1 1 calc R . . C69 C 0.3258(6) 0.6971(3) 0.5957(2) 0.0225(14) Uani 1 1 d . . . C70 C 0.3932(6) 0.6440(3) 0.5852(3) 0.0311(16) Uani 1 1 d . . . H70A H 0.4704 0.6601 0.5890 0.037 Uiso 1 1 calc R . . H70B H 0.3638 0.6224 0.5487 0.037 Uiso 1 1 calc R . . C71 C 0.3900(7) 0.5993(4) 0.6233(3) 0.0392(19) Uani 1 1 d . . . H71A H 0.4308 0.5642 0.6143 0.047 Uiso 1 1 calc R . . H71B H 0.4266 0.6198 0.6595 0.047 Uiso 1 1 calc R . . C72 C 0.2726(8) 0.5763(4) 0.6209(4) 0.046(2) Uani 1 1 d . . . H72A H 0.2728 0.5499 0.6478 0.055 Uiso 1 1 calc R . . H72B H 0.2391 0.5513 0.5860 0.055 Uiso 1 1 calc R . . C73 C 0.2040(7) 0.6288(3) 0.6304(3) 0.0357(18) Uani 1 1 d . . . H73A H 0.2322 0.6509 0.6669 0.043 Uiso 1 1 calc R . . H73B H 0.1269 0.6124 0.6262 0.043 Uiso 1 1 calc R . . C74 C 0.2076(6) 0.6731(3) 0.5922(3) 0.0314(16) Uani 1 1 d . . . H74A H 0.1728 0.6521 0.5559 0.038 Uiso 1 1 calc R . . H74B H 0.1654 0.7078 0.6004 0.038 Uiso 1 1 calc R . . C75 C 0.5587(6) 0.8475(3) 0.5830(3) 0.0256(15) Uani 1 1 d . . . C76 C 0.6564(6) 0.8691(3) 0.5627(3) 0.0291(16) Uani 1 1 d . . . H76A H 0.7214 0.8489 0.5780 0.035 Uiso 1 1 calc R . . H76B H 0.6389 0.8566 0.5240 0.035 Uiso 1 1 calc R . . C77 C 0.6841(6) 0.9375(4) 0.5762(3) 0.0359(18) Uani 1 1 d . . . H77A H 0.7444 0.9495 0.5605 0.043 Uiso 1 1 calc R . . H77B H 0.7101 0.9496 0.6148 0.043 Uiso 1 1 calc R . . C78 C 0.5849(7) 0.9712(4) 0.5563(3) 0.0384(19) Uani 1 1 d . . . H78A H 0.6045 1.0157 0.5678 0.046 Uiso 1 1 calc R . . H78B H 0.5639 0.9629 0.5174 0.046 Uiso 1 1 calc R . . C79 C 0.4889(6) 0.9511(4) 0.5769(3) 0.0357(18) Uani 1 1 d . . . H79A H 0.4241 0.9714 0.5615 0.043 Uiso 1 1 calc R . . H79B H 0.5070 0.9640 0.6155 0.043 Uiso 1 1 calc R . . C80 C 0.4605(6) 0.8821(4) 0.5637(3) 0.0299(16) Uani 1 1 d . . . H80A H 0.4006 0.8707 0.5799 0.036 Uiso 1 1 calc R . . H80B H 0.4334 0.8700 0.5252 0.036 Uiso 1 1 calc R . . C81 C 0.6166(6) 0.6085(3) 0.8766(3) 0.0267(15) Uani 1 1 d . . . C82 C 0.7229(7) 0.6195(4) 0.9087(3) 0.0361(18) Uani 1 1 d . . . H82 H 0.7619 0.6589 0.9145 0.043 Uiso 1 1 calc R . . C83 C 0.7716(8) 0.5737(4) 0.9318(4) 0.046(2) Uani 1 1 d . . . H83 H 0.8437 0.5818 0.9541 0.055 Uiso 1 1 calc R . . C84 C 0.7178(8) 0.5165(4) 0.9232(4) 0.048(2) Uani 1 1 d . . . H84 H 0.7528 0.4851 0.9392 0.057 Uiso 1 1 calc R . . C85 C 0.6132(9) 0.5045(4) 0.8914(4) 0.047(2) Uani 1 1 d . . . H85 H 0.5755 0.4648 0.8853 0.056 Uiso 1 1 calc R . . C86 C 0.5629(8) 0.5504(4) 0.8684(3) 0.0404(19) Uani 1 1 d . . . H86 H 0.4904 0.5420 0.8465 0.048 Uiso 1 1 calc R . . C87 C 0.4085(6) 0.6513(3) 0.8361(3) 0.0266(15) Uani 1 1 d . . . C88 C 0.3354(6) 0.6421(3) 0.7869(3) 0.0314(16) Uani 1 1 d . . . H88 H 0.3620 0.6413 0.7562 0.038 Uiso 1 1 calc R . . C89 C 0.2231(7) 0.6340(4) 0.7828(4) 0.043(2) Uani 1 1 d . . . H89 H 0.1728 0.6274 0.7492 0.052 Uiso 1 1 calc R . . C90 C 0.1840(7) 0.6353(4) 0.8279(4) 0.050(2) Uani 1 1 d . . . H90 H 0.1072 0.6299 0.8250 0.060 Uiso 1 1 calc R . . C91 C 0.2567(7) 0.6445(4) 0.8763(4) 0.043(2) Uani 1 1 d . . . H91 H 0.2297 0.6456 0.9069 0.051 Uiso 1 1 calc R . . C92 C 0.3693(7) 0.6524(3) 0.8814(3) 0.0351(18) Uani 1 1 d . . . H92 H 0.4191 0.6584 0.9151 0.042 Uiso 1 1 calc R . . C93 C 0.4036(6) 0.8038(3) 0.8903(3) 0.0292(16) Uani 1 1 d . . . C94 C 0.2987(7) 0.8036(4) 0.8588(3) 0.0387(19) Uani 1 1 d . . . H94 H 0.2884 0.8036 0.8222 0.046 Uiso 1 1 calc R . . C95 C 0.2091(8) 0.8032(5) 0.8806(4) 0.060(3) Uani 1 1 d . . . H95 H 0.1374 0.8047 0.8594 0.071 Uiso 1 1 calc R . . C96 C 0.2247(9) 0.8007(6) 0.9338(4) 0.068(3) Uani 1 1 d . . . H96 H 0.1630 0.7985 0.9486 0.082 Uiso 1 1 calc R . . C97 C 0.3287(8) 0.8013(5) 0.9652(4) 0.058(3) Uani 1 1 d . . . H97 H 0.3389 0.8003 1.0016 0.070 Uiso 1 1 calc R . . C98 C 0.4189(7) 0.8034(4) 0.9436(3) 0.042(2) Uani 1 1 d . . . H98 H 0.4910 0.8045 0.9654 0.051 Uiso 1 1 calc R . . C99 C 0.7861(7) 0.9580(3) 0.8944(3) 0.0314(17) Uani 1 1 d . . . C100 C 0.8959(9) 0.9706(5) 0.8998(4) 0.064(3) Uani 1 1 d . . . H100 H 0.9360 0.9405 0.8855 0.077 Uiso 1 1 calc R . . C101 C 0.9504(10) 1.0270(5) 0.9261(5) 0.078(4) Uani 1 1 d . . . H101 H 1.0269 1.0351 0.9292 0.093 Uiso 1 1 calc R . . C102 C 0.8953(9) 1.0700(4) 0.9471(4) 0.055(3) Uani 1 1 d . . . H102 H 0.9327 1.1086 0.9647 0.065 Uiso 1 1 calc R . . C103 C 0.7857(9) 1.0581(4) 0.9431(5) 0.068(3) Uani 1 1 d . . . H103 H 0.7468 1.0881 0.9584 0.082 Uiso 1 1 calc R . . C104 C 0.7313(8) 1.0021(4) 0.9168(4) 0.055(3) Uani 1 1 d . . . H104 H 0.6550 0.9940 0.9141 0.066 Uiso 1 1 calc R . . C105 C 0.8126(6) 0.8289(3) 0.8724(3) 0.0245(14) Uani 1 1 d . . . C106 C 0.8271(6) 0.7853(3) 0.8317(3) 0.0306(16) Uani 1 1 d . . . H106 H 0.7932 0.7880 0.7963 0.037 Uiso 1 1 calc R . . C107 C 0.8900(7) 0.7386(4) 0.8427(3) 0.0371(18) Uani 1 1 d . . . H107 H 0.8995 0.7089 0.8148 0.044 Uiso 1 1 calc R . . C108 C 0.9401(7) 0.7344(4) 0.8944(3) 0.041(2) Uani 1 1 d . . . H108 H 0.9833 0.7019 0.9021 0.049 Uiso 1 1 calc R . . C109 C 0.9262(6) 0.7780(4) 0.9346(3) 0.0383(19) Uani 1 1 d . . . H109 H 0.9598 0.7751 0.9700 0.046 Uiso 1 1 calc R . . C110 C 0.8644(6) 0.8258(4) 0.9242(3) 0.0321(17) Uani 1 1 d . . . H110 H 0.8573 0.8563 0.9520 0.039 Uiso 1 1 calc R . . C111 C 0.6077(6) 0.8699(3) 0.8893(2) 0.0214(13) Uani 1 1 d . . . H11C H 0.6415 0.8683 0.9266 0.026 Uiso 1 1 calc R . . H11D H 0.5616 0.9044 0.8884 0.026 Uiso 1 1 calc R . . C112 C 0.5944(6) 0.7387(3) 0.8869(3) 0.0238(14) Uani 1 1 d . . . H11E H 0.5797 0.7345 0.9213 0.029 Uiso 1 1 calc R . . H11F H 0.6743 0.7496 0.8926 0.029 Uiso 1 1 calc R . . C113 C 0.4222(7) 0.3920(4) 0.9873(3) 0.042(2) Uani 1 1 d . . . H11G H 0.3756 0.4097 0.9589 0.050 Uiso 1 1 calc R . . H11H H 0.4080 0.4108 1.0210 0.050 Uiso 1 1 calc R . . C114 C 0.6633(9) 0.0381(4) 0.7256(4) 0.060(3) Uani 1 1 d . . . H11I H 0.5936 0.0527 0.7314 0.072 Uiso 1 1 calc R . . H11J H 0.6465 -0.0041 0.7057 0.072 Uiso 1 1 calc R . . C115 C 0.6697(13) 1.0895(6) 0.3002(5) 0.085(4) Uani 1 1 d . . . H11K H 0.6259 1.1246 0.3040 0.102 Uiso 1 1 calc R . . H11L H 0.6841 1.0736 0.3337 0.102 Uiso 1 1 calc R . . C116 C 0.8743(9) 0.5196(4) 0.2618(4) 0.060(3) Uani 1 1 d . . . H11M H 0.8759 0.4891 0.2308 0.072 Uiso 1 1 calc R . . H11N H 0.8994 0.5599 0.2550 0.072 Uiso 1 1 calc R . . C117 C 0.3305(7) 0.0941(4) 0.5944(4) 0.045(2) Uani 1 1 d . . . H11O H 0.3080 0.0605 0.5640 0.055 Uiso 1 1 calc R . . H11P H 0.2723 0.1223 0.5917 0.055 Uiso 1 1 calc R . . C118 C 0.660(2) 1.0345(10) 0.0651(8) 0.080(9) Uani 0.50 1 d P . . H11Q H 0.7069 1.0025 0.0558 0.097 Uiso 0.50 1 calc PR . . H11R H 0.7001 1.0748 0.0666 0.097 Uiso 0.50 1 calc PR . . C119 C 0.8979(16) 0.4755(5) 0.8404(6) 0.120(6) Uani 1 1 d DU . . H11S H 0.9501 0.4702 0.8733 0.144 Uiso 1 1 calc R . . H11T H 0.8227 0.4701 0.8455 0.144 Uiso 1 1 calc R . . O1 O 1.1448(4) 0.7158(3) 0.47418(18) 0.0351(12) Uani 1 1 d . . . H1O H 1.0801 0.7253 0.4735 0.053 Uiso 1 1 d R . . O2 O 0.7944(4) 0.7352(2) 0.50882(18) 0.0319(12) Uani 1 1 d . . . H2O H 0.7666 0.7691 0.5096 0.048 Uiso 1 1 d R . . O3 O 1.0052(4) 0.7800(2) 0.52092(19) 0.0288(11) Uani 1 1 d . . . H3O H 0.9993 0.7759 0.5514 0.043 Uiso 1 1 d R . . O4 O 0.6959(4) 0.7181(3) 0.58448(19) 0.0364(13) Uani 1 1 d . . . H4O H 0.7016 0.6891 0.5608 0.055 Uiso 1 1 d R . . O5 O 0.3216(4) 0.7346(2) 0.55587(18) 0.0318(12) Uani 1 1 d . . . H5O H 0.2855 0.7143 0.5265 0.048 Uiso 1 1 d R . . O6 O 0.5261(4) 0.7846(2) 0.56168(18) 0.0299(11) Uani 1 1 d . . . H6O H 0.4849 0.7702 0.5790 0.045 Uiso 1 1 d R . . F1 F 0.2567(4) 0.1851(2) 0.91251(17) 0.0421(11) Uani 1 1 d . . . F2 F 0.1297(4) 0.1493(2) 0.95079(17) 0.0414(11) Uani 1 1 d . . . F3 F 0.2975(4) 0.1887(2) 1.00095(16) 0.0401(11) Uani 1 1 d . . . F4 F 0.2477(5) 0.0876(2) 0.98841(17) 0.0471(13) Uani 1 1 d . . . F5 F 0.3763(4) 0.1237(3) 0.9504(2) 0.0552(14) Uani 1 1 d . . . F6 F 0.2077(5) 0.0843(2) 0.90013(17) 0.0498(13) Uani 1 1 d . . . F7 F 0.1027(11) 0.6579(9) 0.9648(4) 0.221(9) Uani 1 1 d . . . F8 F 0.1849(13) 0.7066(6) 1.0383(8) 0.218(8) Uani 1 1 d . . . F9 F 0.2165(6) 0.6104(4) 1.0144(3) 0.095(2) Uani 1 1 d . . . F10 F 0.1355(7) 0.6386(4) 1.0794(3) 0.102(3) Uani 1 1 d . . . F11 F 0.0452(8) 0.5820(4) 1.0072(4) 0.124(3) Uani 1 1 d . . . F12 F 0.0075(7) 0.6753(4) 1.0234(4) 0.113(3) Uani 1 1 d . . . P1 P 0.73599(14) 0.67752(8) 0.20232(6) 0.0196(3) Uani 1 1 d . . . P2 P 0.70644(14) 0.81113(8) 0.22701(6) 0.0194(3) Uani 1 1 d . . . P3 P 0.92375(14) 0.89498(7) 0.26054(6) 0.0205(3) Uani 1 1 d . . . P4 P 0.55318(15) 0.66590(8) 0.84180(6) 0.0212(3) Uani 1 1 d . . . P5 P 0.51917(14) 0.79941(8) 0.86056(6) 0.0202(3) Uani 1 1 d . . . P6 P 0.71739(15) 0.88543(8) 0.85692(7) 0.0230(4) Uani 1 1 d . . . P7 P 0.25266(18) 0.13673(9) 0.95060(7) 0.0324(4) Uani 1 1 d . . . P8 P 0.1169(2) 0.64703(13) 1.02086(10) 0.0513(6) Uani 1 1 d . . . Cu1 Cu 0.93015(7) 0.76942(4) 0.39301(3) 0.02365(17) Uani 1 1 d . . . Cu2 Cu 0.57881(7) 0.76945(4) 0.68407(3) 0.02377(17) Uani 1 1 d . . . Au1 Au 0.86134(2) 0.683946(11) 0.280551(9) 0.02017(6) Uani 1 1 d . . . Au2 Au 0.73795(2) 0.788677(11) 0.309426(9) 0.02015(6) Uani 1 1 d . . . Au3 Au 0.94900(2) 0.880173(11) 0.345284(9) 0.02195(6) Uani 1 1 d . . . Au4 Au 0.60348(2) 0.676692(11) 0.766756(9) 0.02144(6) Uani 1 1 d . . . Au5 Au 0.46818(2) 0.782724(11) 0.771320(9) 0.02039(6) Uani 1 1 d . . . Au6 Au 0.65842(2) 0.878287(11) 0.767999(9) 0.02288(6) Uani 1 1 d . . . Cl1 Cl 0.5593(2) 0.40902(17) 0.98885(11) 0.0775(9) Uani 1 1 d . . . Cl2 Cl 0.3870(3) 0.31331(12) 0.97692(10) 0.0684(8) Uani 1 1 d . . . Cl3 Cl 0.7181(3) 0.08518(12) 0.68844(11) 0.0646(7) Uani 1 1 d . . . Cl4 Cl 0.7549(3) 0.03787(12) 0.78635(10) 0.0628(7) Uani 1 1 d . . . Cl5 Cl 0.5875(5) 1.0296(3) 0.2478(2) 0.1409(19) Uani 1 1 d . . . Cl6 Cl 0.7885(5) 1.1140(4) 0.2902(2) 0.163(2) Uani 1 1 d . . . Cl7 Cl 0.7326(4) 0.52108(16) 0.26568(14) 0.0919(11) Uani 1 1 d . . . Cl8 Cl 0.9589(5) 0.5049(2) 0.3096(2) 0.1342(18) Uani 1 1 d . . . Cl9 Cl 0.3431(2) 0.06385(10) 0.65273(10) 0.0539(6) Uani 1 1 d . . . Cl10 Cl 0.4530(2) 0.13314(14) 0.59231(12) 0.0682(7) Uani 1 1 d . . . Cl11 Cl 0.5303(6) 1.0253(4) 0.0154(3) 0.099(2) Uani 0.50 1 d P . . Cl12 Cl 0.6361(6) 1.0294(3) 0.1258(2) 0.082(2) Uani 0.50 1 d P . . Cl13 Cl 0.9099(5) 0.4214(3) 0.7922(3) 0.1571(15) Uani 1 1 d D . . Cl14 Cl 0.9230(5) 0.5495(3) 0.8288(3) 0.1571(15) Uani 1 1 d DU . . C120 C 0.620(2) 0.503(3) 0.7438(9) 0.120(6) Uani 0.461(8) 1 d PDU A 1 H12C H 0.6646 0.5372 0.7700 0.144 Uiso 0.461(8) 1 calc PR A 1 H12D H 0.6330 0.4649 0.7577 0.144 Uiso 0.461(8) 1 calc PR A 1 Cl15 Cl 0.6599(13) 0.4996(6) 0.6869(6) 0.1571(15) Uani 0.461(8) 1 d PDU A 1 Cl16 Cl 0.4841(12) 0.5143(6) 0.7354(6) 0.1571(15) Uani 0.461(8) 1 d PDU A 1 Cl26 Cl 0.6095(12) 0.5093(5) 0.7384(4) 0.163(6) Uani 0.539(8) 1 d PD A 2 Cl25 Cl 0.6727(9) 0.4999(4) 0.6413(4) 0.129(4) Uani 0.539(8) 1 d PD A 2 C220 C 0.719(3) 0.5274(13) 0.7087(8) 0.096(8) Uani 0.539(8) 1 d PDU A 2 H22C H 0.7381 0.5721 0.7151 0.115 Uiso 0.539(8) 1 calc PR A 2 H22D H 0.7848 0.5079 0.7239 0.115 Uiso 0.539(8) 1 calc PR A 2 C121 C 0.038(2) 0.5389(14) 0.4606(11) 0.113(11) Uani 0.50 1 d PD . . H12E H -0.0196 0.5298 0.4272 0.136 Uiso 0.50 1 calc PR . . H12F H 0.0616 0.5832 0.4669 0.136 Uiso 0.50 1 calc PR . . Cl17 Cl 0.1468(12) 0.5011(7) 0.4521(6) 0.178(4) Uani 0.50 1 d PD . . Cl18 Cl -0.0201(13) 0.5243(7) 0.5096(6) 0.178(4) Uani 0.50 1 d PD . . 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 C1 0.028(4) 0.021(3) 0.024(4) 0.001(3) 0.008(3) 0.004(3) C2 0.026(4) 0.024(3) 0.017(3) -0.001(3) 0.002(3) 0.004(3) C3 0.023(3) 0.014(3) 0.021(3) 0.003(2) 0.005(3) 0.000(2) C4 0.025(4) 0.025(3) 0.020(3) 0.001(3) 0.009(3) 0.003(3) C5 0.026(4) 0.025(3) 0.019(3) 0.001(3) 0.001(3) 0.001(3) C6 0.020(3) 0.022(3) 0.026(4) 0.000(3) 0.005(3) 0.001(3) C7 0.027(4) 0.032(4) 0.019(3) 0.006(3) 0.002(3) 0.006(3) C8 0.026(4) 0.031(4) 0.026(4) 0.004(3) -0.003(3) 0.002(3) C9 0.031(4) 0.047(5) 0.041(5) 0.014(4) 0.009(4) 0.005(4) C10 0.047(6) 0.070(7) 0.043(5) 0.014(5) 0.021(4) 0.014(5) C11 0.051(6) 0.049(5) 0.042(5) -0.003(4) 0.014(4) 0.017(4) C12 0.036(4) 0.038(4) 0.041(5) 0.008(4) 0.001(4) 0.015(4) C13 0.031(4) 0.024(3) 0.018(3) 0.005(3) 0.010(3) -0.003(3) C14 0.033(4) 0.030(4) 0.037(4) 0.013(3) 0.009(3) 0.004(3) C15 0.055(6) 0.021(4) 0.053(5) 0.000(3) 0.018(4) 0.007(4) C16 0.061(6) 0.034(5) 0.059(6) -0.007(4) 0.017(5) -0.016(4) C17 0.033(4) 0.048(5) 0.034(4) 0.000(4) 0.005(3) -0.015(4) C18 0.033(4) 0.035(4) 0.027(4) 0.010(3) 0.013(3) -0.003(3) C19 0.025(4) 0.028(4) 0.018(3) 0.001(3) 0.005(3) -0.003(3) C20 0.024(4) 0.037(4) 0.022(3) -0.002(3) 0.004(3) 0.005(3) C21 0.022(4) 0.036(4) 0.037(4) -0.003(3) 0.005(3) -0.003(3) C22 0.032(4) 0.040(4) 0.039(4) -0.011(4) 0.007(3) 0.001(3) C23 0.031(4) 0.043(5) 0.034(4) 0.000(3) 0.012(3) 0.006(3) C24 0.023(4) 0.047(4) 0.022(3) 0.004(3) 0.009(3) 0.002(3) C25 0.023(3) 0.026(3) 0.018(3) -0.002(3) 0.000(3) 0.002(3) C26 0.033(4) 0.048(5) 0.039(5) -0.006(4) 0.014(4) -0.003(4) C27 0.043(5) 0.070(7) 0.044(5) -0.006(5) 0.019(4) 0.006(5) C28 0.060(6) 0.045(5) 0.038(5) -0.016(4) 0.003(4) 0.021(5) C29 0.071(7) 0.028(4) 0.034(4) -0.003(3) 0.009(4) 0.004(4) C30 0.046(5) 0.025(4) 0.031(4) 0.003(3) 0.009(3) 0.001(3) C31 0.021(3) 0.019(3) 0.030(4) 0.001(3) 0.008(3) -0.004(3) C32 0.037(4) 0.027(4) 0.040(4) 0.001(3) 0.017(4) -0.005(3) C33 0.040(5) 0.037(5) 0.066(6) -0.001(4) 0.032(5) -0.005(4) C34 0.027(5) 0.040(5) 0.093(8) -0.007(5) 0.025(5) -0.001(4) C35 0.025(4) 0.033(4) 0.064(6) -0.012(4) 0.000(4) -0.005(3) C36 0.023(4) 0.031(4) 0.034(4) 0.000(3) 0.000(3) -0.002(3) C37 0.018(3) 0.037(4) 0.025(4) 0.002(3) 0.004(3) 0.005(3) C38 0.031(5) 0.105(8) 0.030(4) 0.029(5) 0.007(4) 0.021(5) C39 0.048(6) 0.139(11) 0.033(5) 0.017(6) 0.000(4) 0.037(7) C40 0.023(4) 0.094(8) 0.051(6) 0.002(5) 0.000(4) 0.018(5) C41 0.028(4) 0.041(5) 0.065(6) -0.002(4) 0.020(4) 0.003(4) C42 0.022(4) 0.029(4) 0.039(4) 0.003(3) 0.010(3) 0.007(3) C43 0.020(3) 0.026(3) 0.021(3) 0.002(3) 0.003(3) -0.004(3) C44 0.027(4) 0.026(4) 0.031(4) 0.008(3) 0.007(3) 0.000(3) C45 0.030(4) 0.031(4) 0.043(5) 0.010(3) 0.004(3) 0.004(3) C46 0.030(4) 0.046(5) 0.042(5) -0.004(4) 0.014(4) 0.009(4) C47 0.034(4) 0.042(4) 0.027(4) 0.002(3) 0.013(3) 0.001(3) C48 0.029(4) 0.029(4) 0.024(4) 0.005(3) 0.003(3) -0.001(3) C49 0.035(4) 0.020(3) 0.024(3) 0.002(3) 0.011(3) -0.001(3) C50 0.036(4) 0.026(4) 0.041(4) 0.003(3) 0.005(4) 0.003(3) C51 0.041(5) 0.028(4) 0.067(6) -0.004(4) 0.008(4) -0.010(4) C52 0.047(5) 0.024(4) 0.065(6) 0.008(4) 0.031(5) -0.002(4) C53 0.067(6) 0.031(4) 0.040(5) 0.013(4) 0.025(4) 0.003(4) C54 0.051(5) 0.029(4) 0.028(4) 0.005(3) 0.008(4) -0.007(4) C55 0.021(3) 0.024(3) 0.016(3) 0.002(3) 0.002(3) -0.002(3) C56 0.023(3) 0.022(3) 0.018(3) 0.006(3) 0.003(3) 0.001(3) C57 0.025(4) 0.024(3) 0.022(3) 0.006(3) 0.008(3) 0.004(3) C58 0.028(4) 0.021(3) 0.020(3) 0.002(3) 0.008(3) 0.000(3) C59 0.025(4) 0.023(3) 0.017(3) 0.001(3) 0.003(3) -0.007(3) C60 0.022(3) 0.020(3) 0.026(4) 0.008(3) 0.004(3) 0.001(3) C61 0.029(4) 0.021(3) 0.023(4) 0.007(3) 0.008(3) -0.005(3) C62 0.020(3) 0.026(3) 0.023(4) 0.006(3) 0.006(3) -0.001(3) C63 0.034(4) 0.030(4) 0.023(3) 0.007(3) 0.014(3) 0.008(3) C64 0.030(4) 0.030(4) 0.035(4) 0.010(3) 0.018(3) 0.007(3) C65 0.034(5) 0.048(5) 0.039(5) 0.004(4) 0.006(4) 0.005(4) C66 0.048(6) 0.080(8) 0.062(7) 0.016(6) 0.008(5) 0.030(6) C67 0.068(7) 0.046(5) 0.064(6) 0.025(5) 0.030(5) 0.037(5) C68 0.056(6) 0.032(4) 0.045(5) 0.004(4) 0.028(4) 0.014(4) C69 0.023(4) 0.029(4) 0.014(3) 0.006(3) 0.002(3) 0.003(3) C70 0.032(4) 0.031(4) 0.028(4) -0.002(3) 0.007(3) 0.005(3) C71 0.042(5) 0.026(4) 0.046(5) 0.007(3) 0.001(4) 0.008(3) C72 0.056(6) 0.027(4) 0.051(5) 0.010(4) 0.008(4) -0.005(4) C73 0.038(4) 0.031(4) 0.037(4) 0.010(3) 0.006(3) -0.009(3) C74 0.031(4) 0.031(4) 0.027(4) 0.005(3) 0.000(3) -0.007(3) C75 0.021(3) 0.033(4) 0.022(3) 0.007(3) 0.003(3) -0.001(3) C76 0.028(4) 0.040(4) 0.027(4) 0.019(3) 0.012(3) 0.010(3) C77 0.026(4) 0.041(4) 0.047(5) 0.020(4) 0.013(3) 0.003(3) C78 0.034(4) 0.042(5) 0.046(5) 0.022(4) 0.011(4) 0.010(4) C79 0.029(4) 0.041(4) 0.039(4) 0.009(3) 0.008(3) 0.013(3) C80 0.022(4) 0.044(4) 0.024(4) 0.010(3) 0.005(3) 0.005(3) C81 0.035(4) 0.028(4) 0.023(3) 0.009(3) 0.014(3) 0.004(3) C82 0.033(4) 0.038(4) 0.041(4) 0.012(4) 0.012(3) 0.003(3) C83 0.040(5) 0.059(6) 0.043(5) 0.021(4) 0.010(4) 0.015(4) C84 0.068(7) 0.046(5) 0.045(5) 0.031(4) 0.024(5) 0.029(5) C85 0.072(7) 0.024(4) 0.050(5) 0.017(4) 0.019(5) 0.006(4) C86 0.047(5) 0.032(4) 0.044(5) 0.014(4) 0.010(4) 0.000(4) C87 0.028(4) 0.025(3) 0.026(4) 0.006(3) 0.007(3) -0.007(3) C88 0.033(4) 0.026(4) 0.033(4) 0.008(3) 0.005(3) 0.000(3) C89 0.032(5) 0.035(4) 0.058(6) 0.011(4) 0.004(4) 0.001(4) C90 0.029(5) 0.041(5) 0.083(7) 0.018(5) 0.015(5) 0.000(4) C91 0.039(5) 0.033(4) 0.066(6) 0.015(4) 0.029(4) -0.001(4) C92 0.042(5) 0.032(4) 0.035(4) 0.010(3) 0.016(4) -0.003(3) C93 0.023(4) 0.031(4) 0.031(4) -0.005(3) 0.011(3) -0.007(3) C94 0.030(4) 0.047(5) 0.035(4) -0.001(4) 0.008(3) -0.002(4) C95 0.030(5) 0.076(7) 0.064(7) -0.012(5) 0.013(4) -0.004(5) C96 0.041(6) 0.097(9) 0.064(7) -0.017(6) 0.031(5) -0.010(6) C97 0.052(6) 0.083(7) 0.039(5) -0.008(5) 0.026(4) -0.017(5) C98 0.039(5) 0.059(5) 0.025(4) -0.006(4) 0.013(3) -0.007(4) C99 0.043(5) 0.025(4) 0.022(4) 0.001(3) 0.006(3) -0.014(3) C100 0.059(7) 0.052(6) 0.078(7) -0.028(5) 0.043(6) -0.026(5) C101 0.062(7) 0.063(7) 0.095(9) -0.022(6) 0.030(7) -0.047(6) C102 0.062(7) 0.034(5) 0.057(6) -0.006(4) 0.008(5) -0.019(4) C103 0.058(7) 0.033(5) 0.095(9) -0.018(5) 0.003(6) 0.003(5) C104 0.045(6) 0.031(5) 0.078(7) -0.008(4) 0.005(5) -0.003(4) C105 0.024(4) 0.029(4) 0.021(3) 0.006(3) 0.007(3) -0.007(3) C106 0.027(4) 0.033(4) 0.031(4) 0.012(3) 0.003(3) -0.006(3) C107 0.037(5) 0.036(4) 0.039(4) 0.006(3) 0.012(4) 0.002(3) C108 0.029(4) 0.046(5) 0.051(5) 0.021(4) 0.007(4) 0.008(4) C109 0.026(4) 0.055(5) 0.034(4) 0.021(4) 0.001(3) 0.002(4) C110 0.022(4) 0.045(4) 0.026(4) 0.007(3) 0.003(3) -0.008(3) C111 0.026(4) 0.023(3) 0.013(3) 0.002(2) 0.003(3) -0.003(3) C112 0.029(4) 0.022(3) 0.019(3) 0.004(3) 0.005(3) -0.005(3) C113 0.042(5) 0.041(5) 0.040(5) 0.007(4) 0.008(4) -0.001(4) C114 0.065(7) 0.040(5) 0.068(7) 0.016(5) 0.001(5) -0.008(5) C115 0.119(12) 0.071(8) 0.078(9) 0.020(7) 0.038(8) 0.035(8) C116 0.072(7) 0.015(4) 0.082(7) -0.016(4) 0.013(6) -0.002(4) C117 0.043(5) 0.036(5) 0.051(5) -0.005(4) 0.006(4) 0.010(4) C118 0.15(2) 0.046(12) 0.057(13) 0.014(10) 0.024(14) 0.065(14) C119 0.115(8) 0.134(8) 0.120(8) 0.025(6) 0.042(6) 0.032(6) O1 0.029(3) 0.059(4) 0.017(2) 0.011(2) 0.002(2) 0.005(2) O2 0.040(3) 0.038(3) 0.017(2) 0.004(2) 0.010(2) -0.007(2) O3 0.031(3) 0.033(3) 0.022(2) 0.010(2) 0.004(2) -0.002(2) O4 0.036(3) 0.057(4) 0.020(3) 0.008(2) 0.011(2) 0.008(3) O5 0.035(3) 0.040(3) 0.017(2) 0.013(2) -0.004(2) -0.003(2) O6 0.031(3) 0.034(3) 0.022(2) 0.002(2) 0.007(2) -0.004(2) F1 0.049(3) 0.051(3) 0.029(2) 0.019(2) 0.010(2) -0.004(2) F2 0.037(3) 0.056(3) 0.030(2) 0.010(2) 0.0060(19) -0.004(2) F3 0.049(3) 0.041(3) 0.024(2) 0.0027(19) 0.0011(19) -0.015(2) F4 0.076(4) 0.039(3) 0.024(2) 0.0099(19) 0.006(2) -0.005(2) F5 0.046(3) 0.081(4) 0.039(3) 0.015(3) 0.006(2) 0.012(3) F6 0.070(4) 0.050(3) 0.021(2) -0.001(2) 0.000(2) 0.000(3) F7 0.191(11) 0.46(2) 0.125(8) 0.205(13) 0.112(9) 0.232(15) F8 0.216(15) 0.104(9) 0.34(2) 0.038(11) 0.110(15) -0.060(9) F9 0.073(5) 0.125(6) 0.112(6) 0.046(5) 0.047(4) 0.055(5) F10 0.094(6) 0.161(8) 0.046(4) 0.004(4) 0.007(4) 0.037(5) F11 0.092(6) 0.108(7) 0.156(9) -0.032(6) 0.037(6) -0.021(5) F12 0.076(5) 0.136(7) 0.172(9) 0.085(7) 0.068(6) 0.068(5) P1 0.0197(8) 0.0209(8) 0.0154(8) 0.0000(6) 0.0019(6) -0.0020(6) P2 0.0198(8) 0.0225(8) 0.0158(8) 0.0044(6) 0.0038(6) -0.0005(7) P3 0.0242(9) 0.0187(8) 0.0173(8) 0.0029(6) 0.0035(7) -0.0021(7) P4 0.0252(9) 0.0207(8) 0.0188(8) 0.0065(6) 0.0069(7) -0.0019(7) P5 0.0199(8) 0.0226(8) 0.0170(8) 0.0029(6) 0.0039(6) -0.0023(7) P6 0.0274(9) 0.0232(9) 0.0169(8) 0.0038(7) 0.0044(7) -0.0055(7) P7 0.0396(11) 0.0379(11) 0.0165(9) 0.0067(8) 0.0018(8) -0.0061(9) P8 0.0418(13) 0.0741(17) 0.0486(14) 0.0242(12) 0.0180(11) 0.0267(12) Cu1 0.0254(4) 0.0243(4) 0.0194(4) 0.0015(3) 0.0030(3) 0.0028(3) Cu2 0.0285(4) 0.0242(4) 0.0210(4) 0.0069(3) 0.0087(3) 0.0033(3) Au1 0.02219(13) 0.01976(12) 0.01544(12) 0.00067(9) 0.00055(9) -0.00022(10) Au2 0.02449(13) 0.02093(12) 0.01546(12) 0.00347(9) 0.00604(9) 0.00048(10) Au3 0.02674(14) 0.02268(13) 0.01452(12) 0.00223(9) 0.00273(10) -0.00073(10) Au4 0.02780(14) 0.02085(12) 0.01787(12) 0.00647(9) 0.00843(10) 0.00074(10) Au5 0.02434(13) 0.01989(12) 0.01488(12) 0.00260(9) 0.00184(9) -0.00102(10) Au6 0.02972(14) 0.02250(13) 0.01564(12) 0.00516(9) 0.00432(10) -0.00320(10) Cl1 0.0508(15) 0.124(3) 0.0555(16) 0.0212(16) 0.0121(12) -0.0206(16) Cl2 0.110(2) 0.0446(13) 0.0449(13) 0.0120(10) 0.0082(14) -0.0071(14) Cl3 0.0806(19) 0.0555(15) 0.0606(15) 0.0261(12) 0.0117(14) 0.0105(13) Cl4 0.092(2) 0.0483(13) 0.0509(14) 0.0150(11) 0.0160(13) 0.0164(13) Cl5 0.166(5) 0.148(5) 0.124(4) 0.035(3) 0.052(4) 0.042(4) Cl6 0.105(4) 0.265(8) 0.142(5) 0.062(5) 0.055(3) 0.040(4) Cl7 0.144(3) 0.074(2) 0.071(2) 0.0204(16) 0.043(2) 0.030(2) Cl8 0.160(5) 0.127(4) 0.117(4) 0.041(3) 0.014(3) 0.061(3) Cl9 0.0635(15) 0.0411(12) 0.0550(14) -0.0042(10) 0.0188(11) 0.0048(11) Cl10 0.0526(15) 0.0822(19) 0.0737(18) 0.0194(15) 0.0202(13) 0.0045(14) Cl11 0.085(5) 0.132(7) 0.076(5) 0.015(4) 0.007(4) 0.034(5) Cl12 0.107(5) 0.095(4) 0.054(3) 0.019(3) 0.019(3) 0.077(4) Cl13 0.159(3) 0.138(3) 0.176(3) -0.019(2) 0.088(3) -0.039(2) Cl14 0.159(3) 0.138(3) 0.176(3) -0.019(2) 0.088(3) -0.039(2) C120 0.115(8) 0.134(8) 0.120(8) 0.025(6) 0.042(6) 0.032(6) Cl15 0.159(3) 0.138(3) 0.176(3) -0.019(2) 0.088(3) -0.039(2) Cl16 0.159(3) 0.138(3) 0.176(3) -0.019(2) 0.088(3) -0.039(2) Cl26 0.325(17) 0.056(4) 0.147(8) 0.011(4) 0.153(10) -0.025(7) Cl25 0.181(10) 0.087(5) 0.136(8) 0.012(5) 0.084(7) -0.007(5) C220 0.097(11) 0.084(11) 0.106(12) 0.023(9) 0.026(9) -0.020(8) C121 0.12(3) 0.11(2) 0.11(3) 0.05(2) 0.02(2) 0.04(2) Cl17 0.200(10) 0.176(9) 0.180(9) 0.059(7) 0.061(7) 0.073(8) Cl18 0.200(10) 0.176(9) 0.180(9) 0.059(7) 0.061(7) 0.073(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 C1 C2 1.229(10) . ? C1 Au1 1.999(7) . ? C1 Cu1 2.111(7) . ? C2 C7 1.486(9) . ? C2 Cu1 2.141(7) . ? C3 C4 1.191(9) . ? C3 Au2 2.014(6) . ? C3 Cu1 2.146(7) . ? C4 C13 1.492(9) . ? C4 Cu1 2.499(7) . ? C5 C6 1.194(10) . ? C5 Au3 2.020(7) . ? C5 Cu1 2.147(7) . ? C6 C19 1.487(9) . ? C6 Cu1 2.384(7) . ? C7 O1 1.446(8) . ? C7 C12 1.521(10) . ? C7 C8 1.528(10) . ? C8 C9 1.517(11) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.500(13) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.505(14) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.525(12) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 O2 1.443(8) . ? C13 C18 1.519(10) . ? C13 C14 1.525(10) . ? C14 C15 1.527(11) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.520(13) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.522(13) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.516(11) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 O3 1.433(8) . ? C19 C20 1.536(10) . ? C19 C24 1.537(10) . ? C20 C21 1.528(11) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.519(11) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.513(11) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.515(11) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.376(11) . ? C25 C30 1.383(10) . ? C25 P1 1.812(7) . ? C26 C27 1.383(12) . ? C26 H26 0.9500 . ? C27 C28 1.378(14) . ? C27 H27 0.9500 . ? C28 C29 1.365(14) . ? C28 H28 0.9500 . ? C29 C30 1.391(11) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.389(10) . ? C31 C36 1.406(10) . ? C31 P1 1.807(7) . ? C32 C33 1.382(12) . ? C32 H32 0.9500 . ? C33 C34 1.374(15) . ? C33 H33 0.9500 . ? C34 C35 1.380(15) . ? C34 H34 0.9500 . ? C35 C36 1.372(11) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.376(10) . ? C37 C38 1.377(11) . ? C37 P2 1.811(7) . ? C38 C39 1.375(13) . ? C38 H38 0.9500 . ? C39 C40 1.357(15) . ? C39 H39 0.9500 . ? C40 C41 1.377(14) . ? C40 H40 0.9500 . ? C41 C42 1.376(11) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.377(10) . ? C43 C48 1.399(10) . ? C43 P3 1.810(7) . ? C44 C45 1.376(11) . ? C44 H44 0.9500 . ? C45 C46 1.379(12) . ? C45 H45 0.9500 . ? C46 C47 1.370(12) . ? C46 H46 0.9500 . ? C47 C48 1.382(11) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C54 1.382(11) . ? C49 C50 1.396(11) . ? C49 P3 1.804(7) . ? C50 C51 1.374(11) . ? C50 H50 0.9500 . ? C51 C52 1.366(13) . ? C51 H51 0.9500 . ? C52 C53 1.362(13) . ? C52 H52 0.9500 . ? C53 C54 1.378(11) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 P1 1.826(7) . ? C55 P2 1.836(7) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 P2 1.826(6) . ? C56 P3 1.837(7) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C58 1.211(10) . ? C57 Au4 2.007(7) . ? C57 Cu2 2.113(7) . ? C58 C63 1.486(9) . ? C58 Cu2 2.157(7) . ? C59 C60 1.207(9) . ? C59 Au5 2.010(6) . ? C59 Cu2 2.163(7) . ? C60 C69 1.480(9) . ? C60 Cu2 2.537(7) . ? C61 C62 1.212(10) . ? C61 Au6 2.011(7) . ? C61 Cu2 2.155(6) . ? C62 C75 1.491(9) . ? C62 Cu2 2.384(7) . ? C63 O4 1.423(9) . ? C63 C68 1.531(10) . ? C63 C64 1.540(10) . ? C64 C65 1.511(11) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 C66 1.496(13) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C67 1.495(15) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.519(13) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 O5 1.438(8) . ? C69 C70 1.525(10) . ? C69 C74 1.526(10) . ? C70 C71 1.529(11) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.517(13) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 C73 1.521(12) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 C74 1.526(10) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 O6 1.426(9) . ? C75 C80 1.523(10) . ? C75 C76 1.533(10) . ? C76 C77 1.512(11) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 C78 1.523(11) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 C79 1.509(11) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 C80 1.524(11) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 C86 1.386(11) . ? C81 C82 1.391(11) . ? C81 P4 1.806(7) . ? C82 C83 1.373(12) . ? C82 H82 0.9500 . ? C83 C84 1.366(13) . ? C83 H83 0.9500 . ? C84 C85 1.372(14) . ? C84 H84 0.9500 . ? C85 C86 1.380(12) . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? C87 C88 1.388(10) . ? C87 C92 1.402(10) . ? C87 P4 1.796(7) . ? C88 C89 1.389(11) . ? C88 H88 0.9500 . ? C89 C90 1.395(14) . ? C89 H89 0.9500 . ? C90 C91 1.371(14) . ? C90 H90 0.9500 . ? C91 C92 1.388(12) . ? C91 H91 0.9500 . ? C92 H92 0.9500 . ? C93 C94 1.386(11) . ? C93 C98 1.387(11) . ? C93 P5 1.811(7) . ? C94 C95 1.383(13) . ? C94 H94 0.9500 . ? C95 C96 1.393(16) . ? C95 H95 0.9500 . ? C96 C97 1.374(15) . ? C96 H96 0.9500 . ? C97 C98 1.387(12) . ? C97 H97 0.9500 . ? C98 H98 0.9500 . ? C99 C100 1.362(13) . ? C99 C104 1.375(13) . ? C99 P6 1.814(7) . ? C100 C101 1.393(13) . ? C100 H100 0.9500 . ? C101 C102 1.347(16) . ? C101 H101 0.9500 . ? C102 C103 1.364(15) . ? C102 H102 0.9500 . ? C103 C104 1.387(13) . ? C103 H103 0.9500 . ? C104 H104 0.9500 . ? C105 C110 1.390(10) . ? C105 C106 1.393(10) . ? C105 P6 1.817(8) . ? C106 C107 1.371(11) . ? C106 H106 0.9500 . ? C107 C108 1.392(12) . ? C107 H107 0.9500 . ? C108 C109 1.383(13) . ? C108 H108 0.9500 . ? C109 C110 1.380(12) . ? C109 H109 0.9500 . ? C110 H110 0.9500 . ? C111 P5 1.820(6) . ? C111 P6 1.831(7) . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C112 P5 1.829(7) . ? C112 P4 1.832(7) . ? C112 H11E 0.9900 . ? C112 H11F 0.9900 . ? C113 Cl1 1.732(9) . ? C113 Cl2 1.746(9) . ? C113 H11G 0.9900 . ? C113 H11H 0.9900 . ? C114 Cl4 1.751(11) . ? C114 Cl3 1.759(10) . ? C114 H11I 0.9900 . ? C114 H11J 0.9900 . ? C115 Cl6 1.653(16) . ? C115 Cl5 1.840(15) . ? C115 H11K 0.9900 . ? C115 H11L 0.9900 . ? C116 Cl8 1.545(12) . ? C116 Cl7 1.812(12) . ? C116 H11M 0.9900 . ? C116 H11N 0.9900 . ? C117 Cl10 1.739(10) . ? C117 Cl9 1.758(10) . ? C117 H11O 0.9900 . ? C117 H11P 0.9900 . ? C118 Cl12 1.73(2) . ? C118 Cl11 1.82(3) . ? C118 H11Q 0.9900 . ? C118 H11R 0.9900 . ? C119 Cl13 1.661(12) . ? C119 Cl14 1.747(12) . ? C119 H11S 0.9900 . ? C119 H11T 0.9900 . ? O1 H1O 0.8501 . ? O2 H2O 0.8499 . ? O3 H3O 0.8499 . ? O4 H4O 0.8500 . ? O5 H5O 0.8500 . ? O6 H6O 0.8499 . ? F1 P7 1.593(5) . ? F2 P7 1.589(5) . ? F3 P7 1.596(5) . ? F4 P7 1.602(5) . ? F5 P7 1.601(6) . ? F6 P7 1.604(5) . ? F7 P8 1.517(8) . ? F8 P8 1.483(11) . ? F9 P8 1.565(7) . ? F10 P8 1.561(7) . ? F11 P8 1.603(9) . ? F12 P8 1.559(7) . ? P1 Au1 2.2743(16) . ? P2 Au2 2.2699(16) . ? P3 Au3 2.2770(16) . ? P4 Au4 2.2706(16) . ? P5 Au5 2.2730(16) . ? P6 Au6 2.2826(17) . ? Cu1 Au3 2.9605(9) . ? Cu1 Au2 2.9757(9) . ? Cu1 Au1 3.1901(8) . ? Cu2 Au5 2.9602(8) . ? Cu2 Au6 2.9800(9) . ? Cu2 Au4 3.2128(8) . ? Au1 Au2 2.9836(4) . ? Au2 Au3 3.1105(4) . ? Au4 Au5 2.9983(4) . ? Au5 Au6 3.1304(4) . ? C120 Cl15 1.696(9) . ? C120 Cl16 1.705(9) . ? C120 H12C 0.9900 . ? C120 H12D 0.9900 . ? Cl26 C220 1.79(2) . ? Cl25 C220 1.75(2) . ? C220 H22C 0.9900 . ? C220 H22D 0.9900 . ? C121 Cl17 1.691(9) . ? C121 Cl18 1.698(9) . ? C121 H12E 0.9900 . ? C121 H12F 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 Au1 171.7(6) . . ? C2 C1 Cu1 74.6(4) . . ? Au1 C1 Cu1 101.8(3) . . ? C1 C2 C7 163.3(7) . . ? C1 C2 Cu1 71.9(4) . . ? C7 C2 Cu1 124.8(5) . . ? C4 C3 Au2 170.6(6) . . ? C4 C3 Cu1 92.5(5) . . ? Au2 C3 Cu1 91.3(3) . . ? C3 C4 C13 172.1(7) . . ? C3 C4 Cu1 59.1(4) . . ? C13 C4 Cu1 124.5(5) . . ? C6 C5 Au3 176.4(6) . . ? C6 C5 Cu1 86.1(5) . . ? Au3 C5 Cu1 90.5(3) . . ? C5 C6 C19 174.6(7) . . ? C5 C6 Cu1 63.9(4) . . ? C19 C6 Cu1 121.4(5) . . ? O1 C7 C2 106.0(6) . . ? O1 C7 C12 110.4(6) . . ? C2 C7 C12 108.5(6) . . ? O1 C7 C8 110.2(6) . . ? C2 C7 C8 111.9(6) . . ? C12 C7 C8 109.7(6) . . ? C9 C8 C7 112.2(6) . . ? C9 C8 H8A 109.2 . . ? C7 C8 H8A 109.2 . . ? C9 C8 H8B 109.2 . . ? C7 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? C10 C9 C8 111.5(7) . . ? C10 C9 H9A 109.3 . . ? C8 C9 H9A 109.3 . . ? C10 C9 H9B 109.3 . . ? C8 C9 H9B 109.3 . . ? H9A C9 H9B 108.0 . . ? C9 C10 C11 111.1(8) . . ? C9 C10 H10A 109.4 . . ? C11 C10 H10A 109.4 . . ? C9 C10 H10B 109.4 . . ? C11 C10 H10B 109.4 . . ? H10A C10 H10B 108.0 . . ? C10 C11 C12 111.5(7) . . ? C10 C11 H11A 109.3 . . ? C12 C11 H11A 109.3 . . ? C10 C11 H11B 109.3 . . ? C12 C11 H11B 109.3 . . ? H11A C11 H11B 108.0 . . ? C7 C12 C11 112.2(7) . . ? C7 C12 H12A 109.2 . . ? C11 C12 H12A 109.2 . . ? C7 C12 H12B 109.2 . . ? C11 C12 H12B 109.2 . . ? H12A C12 H12B 107.9 . . ? O2 C13 C4 109.5(5) . . ? O2 C13 C18 107.4(5) . . ? C4 C13 C18 109.3(6) . . ? O2 C13 C14 110.0(6) . . ? C4 C13 C14 109.9(6) . . ? C18 C13 C14 110.8(6) . . ? C13 C14 C15 111.0(6) . . ? C13 C14 H14A 109.4 . . ? C15 C14 H14A 109.4 . . ? C13 C14 H14B 109.4 . . ? C15 C14 H14B 109.4 . . ? H14A C14 H14B 108.0 . . ? C16 C15 C14 111.5(7) . . ? C16 C15 H15A 109.3 . . ? C14 C15 H15A 109.3 . . ? C16 C15 H15B 109.3 . . ? C14 C15 H15B 109.3 . . ? H15A C15 H15B 108.0 . . ? C15 C16 C17 111.3(7) . . ? C15 C16 H16A 109.4 . . ? C17 C16 H16A 109.4 . . ? C15 C16 H16B 109.4 . . ? C17 C16 H16B 109.4 . . ? H16A C16 H16B 108.0 . . ? C18 C17 C16 111.9(7) . . ? C18 C17 H17A 109.2 . . ? C16 C17 H17A 109.2 . . ? C18 C17 H17B 109.2 . . ? C16 C17 H17B 109.2 . . ? H17A C17 H17B 107.9 . . ? C17 C18 C13 111.7(6) . . ? C17 C18 H18A 109.3 . . ? C13 C18 H18A 109.3 . . ? C17 C18 H18B 109.3 . . ? C13 C18 H18B 109.3 . . ? H18A C18 H18B 107.9 . . ? O3 C19 C6 109.3(5) . . ? O3 C19 C20 109.1(6) . . ? C6 C19 C20 110.8(6) . . ? O3 C19 C24 108.2(6) . . ? C6 C19 C24 109.8(6) . . ? C20 C19 C24 109.6(6) . . ? C21 C20 C19 111.4(6) . . ? C21 C20 H20A 109.4 . . ? C19 C20 H20A 109.4 . . ? C21 C20 H20B 109.4 . . ? C19 C20 H20B 109.4 . . ? H20A C20 H20B 108.0 . . ? C22 C21 C20 111.4(7) . . ? C22 C21 H21A 109.4 . . ? C20 C21 H21A 109.4 . . ? C22 C21 H21B 109.4 . . ? C20 C21 H21B 109.4 . . ? H21A C21 H21B 108.0 . . ? C23 C22 C21 111.1(6) . . ? C23 C22 H22A 109.4 . . ? C21 C22 H22A 109.4 . . ? C23 C22 H22B 109.4 . . ? C21 C22 H22B 109.4 . . ? H22A C22 H22B 108.0 . . ? C22 C23 C24 112.1(7) . . ? C22 C23 H23A 109.2 . . ? C24 C23 H23A 109.2 . . ? C22 C23 H23B 109.2 . . ? C24 C23 H23B 109.2 . . ? H23A C23 H23B 107.9 . . ? C23 C24 C19 111.4(6) . . ? C23 C24 H24A 109.3 . . ? C19 C24 H24A 109.3 . . ? C23 C24 H24B 109.3 . . ? C19 C24 H24B 109.3 . . ? H24A C24 H24B 108.0 . . ? C26 C25 C30 119.5(7) . . ? C26 C25 P1 121.5(6) . . ? C30 C25 P1 118.6(6) . . ? C25 C26 C27 120.1(8) . . ? C25 C26 H26 119.9 . . ? C27 C26 H26 119.9 . . ? C28 C27 C26 120.5(9) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C29 C28 C27 119.5(8) . . ? C29 C28 H28 120.2 . . ? C27 C28 H28 120.2 . . ? C28 C29 C30 120.6(8) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C25 C30 C29 119.8(8) . . ? C25 C30 H30 120.1 . . ? C29 C30 H30 120.1 . . ? C32 C31 C36 120.4(7) . . ? C32 C31 P1 120.2(6) . . ? C36 C31 P1 119.3(5) . . ? C33 C32 C31 119.0(8) . . ? C33 C32 H32 120.5 . . ? C31 C32 H32 120.5 . . ? C34 C33 C32 120.3(9) . . ? C34 C33 H33 119.8 . . ? C32 C33 H33 119.8 . . ? C33 C34 C35 121.1(8) . . ? C33 C34 H34 119.4 . . ? C35 C34 H34 119.4 . . ? C36 C35 C34 119.7(9) . . ? C36 C35 H35 120.1 . . ? C34 C35 H35 120.1 . . ? C35 C36 C31 119.5(8) . . ? C35 C36 H36 120.3 . . ? C31 C36 H36 120.3 . . ? C42 C37 C38 120.0(7) . . ? C42 C37 P2 119.8(6) . . ? C38 C37 P2 120.2(6) . . ? C39 C38 C37 119.3(9) . . ? C39 C38 H38 120.3 . . ? C37 C38 H38 120.3 . . ? C40 C39 C38 121.2(9) . . ? C40 C39 H39 119.4 . . ? C38 C39 H39 119.4 . . ? C39 C40 C41 119.5(8) . . ? C39 C40 H40 120.3 . . ? C41 C40 H40 120.3 . . ? C42 C41 C40 120.2(8) . . ? C42 C41 H41 119.9 . . ? C40 C41 H41 119.9 . . ? C37 C42 C41 119.8(8) . . ? C37 C42 H42 120.1 . . ? C41 C42 H42 120.1 . . ? C44 C43 C48 118.8(7) . . ? C44 C43 P3 119.4(5) . . ? C48 C43 P3 121.7(5) . . ? C45 C44 C43 121.3(7) . . ? C45 C44 H44 119.4 . . ? C43 C44 H44 119.4 . . ? C44 C45 C46 119.7(7) . . ? C44 C45 H45 120.2 . . ? C46 C45 H45 120.2 . . ? C47 C46 C45 119.9(7) . . ? C47 C46 H46 120.1 . . ? C45 C46 H46 120.1 . . ? C46 C47 C48 120.9(7) . . ? C46 C47 H47 119.6 . . ? C48 C47 H47 119.6 . . ? C47 C48 C43 119.5(7) . . ? C47 C48 H48 120.3 . . ? C43 C48 H48 120.3 . . ? C54 C49 C50 119.0(7) . . ? C54 C49 P3 123.3(6) . . ? C50 C49 P3 117.7(6) . . ? C51 C50 C49 119.7(8) . . ? C51 C50 H50 120.1 . . ? C49 C50 H50 120.1 . . ? C52 C51 C50 120.4(8) . . ? C52 C51 H51 119.8 . . ? C50 C51 H51 119.8 . . ? C53 C52 C51 120.3(8) . . ? C53 C52 H52 119.9 . . ? C51 C52 H52 119.9 . . ? C52 C53 C54 120.3(8) . . ? C52 C53 H53 119.8 . . ? C54 C53 H53 119.8 . . ? C53 C54 C49 120.1(8) . . ? C53 C54 H54 120.0 . . ? C49 C54 H54 120.0 . . ? P1 C55 P2 110.8(3) . . ? P1 C55 H55A 109.5 . . ? P2 C55 H55A 109.5 . . ? P1 C55 H55B 109.5 . . ? P2 C55 H55B 109.5 . . ? H55A C55 H55B 108.1 . . ? P2 C56 P3 114.5(3) . . ? P2 C56 H56A 108.6 . . ? P3 C56 H56A 108.6 . . ? P2 C56 H56B 108.6 . . ? P3 C56 H56B 108.6 . . ? H56A C56 H56B 107.6 . . ? C58 C57 Au4 173.9(6) . . ? C58 C57 Cu2 75.5(5) . . ? Au4 C57 Cu2 102.5(3) . . ? C57 C58 C63 163.2(7) . . ? C57 C58 Cu2 71.5(5) . . ? C63 C58 Cu2 125.2(5) . . ? C60 C59 Au5 168.4(6) . . ? C60 C59 Cu2 93.3(5) . . ? Au5 C59 Cu2 90.3(3) . . ? C59 C60 C69 172.7(7) . . ? C59 C60 Cu2 58.4(4) . . ? C69 C60 Cu2 125.3(5) . . ? C62 C61 Au6 176.5(6) . . ? C62 C61 Cu2 85.3(5) . . ? Au6 C61 Cu2 91.3(3) . . ? C61 C62 C75 175.8(7) . . ? C61 C62 Cu2 64.3(4) . . ? C75 C62 Cu2 119.9(5) . . ? O4 C63 C58 107.0(6) . . ? O4 C63 C68 110.7(6) . . ? C58 C63 C68 109.5(6) . . ? O4 C63 C64 109.5(6) . . ? C58 C63 C64 110.6(6) . . ? C68 C63 C64 109.5(6) . . ? C65 C64 C63 112.7(6) . . ? C65 C64 H64A 109.0 . . ? C63 C64 H64A 109.0 . . ? C65 C64 H64B 109.0 . . ? C63 C64 H64B 109.0 . . ? H64A C64 H64B 107.8 . . ? C66 C65 C64 111.8(7) . . ? C66 C65 H65A 109.3 . . ? C64 C65 H65A 109.3 . . ? C66 C65 H65B 109.3 . . ? C64 C65 H65B 109.3 . . ? H65A C65 H65B 107.9 . . ? C67 C66 C65 111.6(8) . . ? C67 C66 H66A 109.3 . . ? C65 C66 H66A 109.3 . . ? C67 C66 H66B 109.3 . . ? C65 C66 H66B 109.3 . . ? H66A C66 H66B 108.0 . . ? C66 C67 C68 112.0(8) . . ? C66 C67 H67A 109.2 . . ? C68 C67 H67A 109.2 . . ? C66 C67 H67B 109.2 . . ? C68 C67 H67B 109.2 . . ? H67A C67 H67B 107.9 . . ? C67 C68 C63 111.7(7) . . ? C67 C68 H68A 109.3 . . ? C63 C68 H68A 109.3 . . ? C67 C68 H68B 109.3 . . ? C63 C68 H68B 109.3 . . ? H68A C68 H68B 107.9 . . ? O5 C69 C60 109.8(5) . . ? O5 C69 C70 109.5(6) . . ? C60 C69 C70 110.1(6) . . ? O5 C69 C74 106.9(5) . . ? C60 C69 C74 110.4(6) . . ? C70 C69 C74 110.2(6) . . ? C69 C70 C71 111.2(6) . . ? C69 C70 H70A 109.4 . . ? C71 C70 H70A 109.4 . . ? C69 C70 H70B 109.4 . . ? C71 C70 H70B 109.4 . . ? H70A C70 H70B 108.0 . . ? C72 C71 C70 111.1(7) . . ? C72 C71 H71A 109.4 . . ? C70 C71 H71A 109.4 . . ? C72 C71 H71B 109.4 . . ? C70 C71 H71B 109.4 . . ? H71A C71 H71B 108.0 . . ? C71 C72 C73 111.4(7) . . ? C71 C72 H72A 109.3 . . ? C73 C72 H72A 109.3 . . ? C71 C72 H72B 109.3 . . ? C73 C72 H72B 109.3 . . ? H72A C72 H72B 108.0 . . ? C72 C73 C74 111.2(7) . . ? C72 C73 H73A 109.4 . . ? C74 C73 H73A 109.4 . . ? C72 C73 H73B 109.4 . . ? C74 C73 H73B 109.4 . . ? H73A C73 H73B 108.0 . . ? C69 C74 C73 110.9(6) . . ? C69 C74 H74A 109.5 . . ? C73 C74 H74A 109.5 . . ? C69 C74 H74B 109.5 . . ? C73 C74 H74B 109.5 . . ? H74A C74 H74B 108.1 . . ? O6 C75 C62 109.5(5) . . ? O6 C75 C80 106.7(6) . . ? C62 C75 C80 111.1(6) . . ? O6 C75 C76 109.1(6) . . ? C62 C75 C76 110.3(6) . . ? C80 C75 C76 110.1(6) . . ? C77 C76 C75 112.3(6) . . ? C77 C76 H76A 109.2 . . ? C75 C76 H76A 109.2 . . ? C77 C76 H76B 109.2 . . ? C75 C76 H76B 109.2 . . ? H76A C76 H76B 107.9 . . ? C76 C77 C78 111.6(7) . . ? C76 C77 H77A 109.3 . . ? C78 C77 H77A 109.3 . . ? C76 C77 H77B 109.3 . . ? C78 C77 H77B 109.3 . . ? H77A C77 H77B 108.0 . . ? C79 C78 C77 110.8(6) . . ? C79 C78 H78A 109.5 . . ? C77 C78 H78A 109.5 . . ? C79 C78 H78B 109.5 . . ? C77 C78 H78B 109.5 . . ? H78A C78 H78B 108.1 . . ? C78 C79 C80 111.8(7) . . ? C78 C79 H79A 109.3 . . ? C80 C79 H79A 109.3 . . ? C78 C79 H79B 109.3 . . ? C80 C79 H79B 109.3 . . ? H79A C79 H79B 107.9 . . ? C75 C80 C79 112.4(6) . . ? C75 C80 H80A 109.1 . . ? C79 C80 H80A 109.1 . . ? C75 C80 H80B 109.1 . . ? C79 C80 H80B 109.1 . . ? H80A C80 H80B 107.9 . . ? C86 C81 C82 118.3(7) . . ? C86 C81 P4 120.0(6) . . ? C82 C81 P4 121.5(6) . . ? C83 C82 C81 120.1(8) . . ? C83 C82 H82 119.9 . . ? C81 C82 H82 119.9 . . ? C84 C83 C82 121.0(9) . . ? C84 C83 H83 119.5 . . ? C82 C83 H83 119.5 . . ? C83 C84 C85 119.9(8) . . ? C83 C84 H84 120.1 . . ? C85 C84 H84 120.1 . . ? C84 C85 C86 119.7(8) . . ? C84 C85 H85 120.2 . . ? C86 C85 H85 120.2 . . ? C85 C86 C81 121.0(9) . . ? C85 C86 H86 119.5 . . ? C81 C86 H86 119.5 . . ? C88 C87 C92 120.2(7) . . ? C88 C87 P4 119.8(6) . . ? C92 C87 P4 119.9(6) . . ? C87 C88 C89 119.6(8) . . ? C87 C88 H88 120.2 . . ? C89 C88 H88 120.2 . . ? C88 C89 C90 120.2(8) . . ? C88 C89 H89 119.9 . . ? C90 C89 H89 119.9 . . ? C91 C90 C89 119.8(8) . . ? C91 C90 H90 120.1 . . ? C89 C90 H90 120.1 . . ? C90 C91 C92 121.0(8) . . ? C90 C91 H91 119.5 . . ? C92 C91 H91 119.5 . . ? C91 C92 C87 119.1(8) . . ? C91 C92 H92 120.5 . . ? C87 C92 H92 120.5 . . ? C94 C93 C98 120.1(7) . . ? C94 C93 P5 119.5(6) . . ? C98 C93 P5 120.3(6) . . ? C95 C94 C93 120.1(8) . . ? C95 C94 H94 120.0 . . ? C93 C94 H94 120.0 . . ? C94 C95 C96 119.5(9) . . ? C94 C95 H95 120.2 . . ? C96 C95 H95 120.2 . . ? C97 C96 C95 120.5(9) . . ? C97 C96 H96 119.8 . . ? C95 C96 H96 119.8 . . ? C96 C97 C98 120.0(9) . . ? C96 C97 H97 120.0 . . ? C98 C97 H97 120.0 . . ? C97 C98 C93 119.8(8) . . ? C97 C98 H98 120.1 . . ? C93 C98 H98 120.1 . . ? C100 C99 C104 118.0(8) . . ? C100 C99 P6 119.3(7) . . ? C104 C99 P6 122.7(7) . . ? C99 C100 C101 120.9(10) . . ? C99 C100 H100 119.6 . . ? C101 C100 H100 119.6 . . ? C102 C101 C100 120.5(10) . . ? C102 C101 H101 119.8 . . ? C100 C101 H101 119.8 . . ? C101 C102 C103 119.7(9) . . ? C101 C102 H102 120.1 . . ? C103 C102 H102 120.1 . . ? C102 C103 C104 119.9(10) . . ? C102 C103 H103 120.1 . . ? C104 C103 H103 120.1 . . ? C99 C104 C103 121.0(10) . . ? C99 C104 H104 119.5 . . ? C103 C104 H104 119.5 . . ? C110 C105 C106 120.0(7) . . ? C110 C105 P6 121.0(6) . . ? C106 C105 P6 118.8(5) . . ? C107 C106 C105 120.2(7) . . ? C107 C106 H106 119.9 . . ? C105 C106 H106 119.9 . . ? C106 C107 C108 120.2(8) . . ? C106 C107 H107 119.9 . . ? C108 C107 H107 119.9 . . ? C109 C108 C107 119.3(8) . . ? C109 C108 H108 120.3 . . ? C107 C108 H108 120.3 . . ? C110 C109 C108 121.0(7) . . ? C110 C109 H109 119.5 . . ? C108 C109 H109 119.5 . . ? C109 C110 C105 119.2(8) . . ? C109 C110 H110 120.4 . . ? C105 C110 H110 120.4 . . ? P5 C111 P6 115.0(3) . . ? P5 C111 H11C 108.5 . . ? P6 C111 H11C 108.5 . . ? P5 C111 H11D 108.5 . . ? P6 C111 H11D 108.5 . . ? H11C C111 H11D 107.5 . . ? P5 C112 P4 110.8(3) . . ? P5 C112 H11E 109.5 . . ? P4 C112 H11E 109.5 . . ? P5 C112 H11F 109.5 . . ? P4 C112 H11F 109.5 . . ? H11E C112 H11F 108.1 . . ? Cl1 C113 Cl2 111.3(5) . . ? Cl1 C113 H11G 109.4 . . ? Cl2 C113 H11G 109.4 . . ? Cl1 C113 H11H 109.4 . . ? Cl2 C113 H11H 109.4 . . ? H11G C113 H11H 108.0 . . ? Cl4 C114 Cl3 111.5(6) . . ? Cl4 C114 H11I 109.3 . . ? Cl3 C114 H11I 109.3 . . ? Cl4 C114 H11J 109.3 . . ? Cl3 C114 H11J 109.3 . . ? H11I C114 H11J 108.0 . . ? Cl6 C115 Cl5 114.5(8) . . ? Cl6 C115 H11K 108.6 . . ? Cl5 C115 H11K 108.6 . . ? Cl6 C115 H11L 108.6 . . ? Cl5 C115 H11L 108.6 . . ? H11K C115 H11L 107.6 . . ? Cl8 C116 Cl7 117.9(8) . . ? Cl8 C116 H11M 107.8 . . ? Cl7 C116 H11M 107.8 . . ? Cl8 C116 H11N 107.8 . . ? Cl7 C116 H11N 107.8 . . ? H11M C116 H11N 107.2 . . ? Cl10 C117 Cl9 111.9(5) . . ? Cl10 C117 H11O 109.2 . . ? Cl9 C117 H11O 109.2 . . ? Cl10 C117 H11P 109.2 . . ? Cl9 C117 H11P 109.2 . . ? H11O C117 H11P 107.9 . . ? Cl12 C118 Cl11 109.8(17) . . ? Cl12 C118 H11Q 109.7 . . ? Cl11 C118 H11Q 109.7 . . ? Cl12 C118 H11R 109.7 . . ? Cl11 C118 H11R 109.7 . . ? H11Q C118 H11R 108.2 . . ? Cl13 C119 Cl14 113.8(9) . . ? Cl13 C119 H11S 108.8 . . ? Cl14 C119 H11S 108.8 . . ? Cl13 C119 H11T 108.8 . . ? Cl14 C119 H11T 108.8 . . ? H11S C119 H11T 107.7 . . ? C7 O1 H1O 109.4 . . ? C13 O2 H2O 109.1 . . ? C19 O3 H3O 109.3 . . ? C63 O4 H4O 109.0 . . ? C69 O5 H5O 109.0 . . ? C75 O6 H6O 109.1 . . ? C31 P1 C25 105.9(3) . . ? C31 P1 C55 103.9(3) . . ? C25 P1 C55 106.3(3) . . ? C31 P1 Au1 117.1(2) . . ? C25 P1 Au1 114.6(2) . . ? C55 P1 Au1 108.0(2) . . ? C37 P2 C56 103.8(3) . . ? C37 P2 C55 105.7(3) . . ? C56 P2 C55 105.9(3) . . ? C37 P2 Au2 113.7(2) . . ? C56 P2 Au2 114.7(2) . . ? C55 P2 Au2 112.1(2) . . ? C49 P3 C43 108.1(3) . . ? C49 P3 C56 104.2(3) . . ? C43 P3 C56 104.0(3) . . ? C49 P3 Au3 114.2(2) . . ? C43 P3 Au3 110.9(2) . . ? C56 P3 Au3 114.7(2) . . ? C87 P4 C81 105.4(3) . . ? C87 P4 C112 104.7(3) . . ? C81 P4 C112 106.1(3) . . ? C87 P4 Au4 116.3(2) . . ? C81 P4 Au4 115.9(2) . . ? C112 P4 Au4 107.3(2) . . ? C93 P5 C111 105.4(3) . . ? C93 P5 C112 105.1(3) . . ? C111 P5 C112 105.6(3) . . ? C93 P5 Au5 113.2(2) . . ? C111 P5 Au5 114.0(2) . . ? C112 P5 Au5 112.8(2) . . ? C99 P6 C105 106.2(4) . . ? C99 P6 C111 103.1(3) . . ? C105 P6 C111 105.1(3) . . ? C99 P6 Au6 117.6(2) . . ? C105 P6 Au6 109.9(2) . . ? C111 P6 Au6 114.0(2) . . ? F2 P7 F1 90.2(3) . . ? F2 P7 F3 90.3(3) . . ? F1 P7 F3 90.9(3) . . ? F2 P7 F5 179.6(3) . . ? F1 P7 F5 90.1(3) . . ? F3 P7 F5 89.9(3) . . ? F2 P7 F4 89.6(3) . . ? F1 P7 F4 179.4(3) . . ? F3 P7 F4 89.6(2) . . ? F5 P7 F4 90.1(3) . . ? F2 P7 F6 89.7(3) . . ? F1 P7 F6 89.3(3) . . ? F3 P7 F6 179.8(3) . . ? F5 P7 F6 90.1(3) . . ? F4 P7 F6 90.2(3) . . ? F8 P8 F7 88.0(10) . . ? F8 P8 F12 93.8(8) . . ? F7 P8 F12 90.3(5) . . ? F8 P8 F10 89.4(8) . . ? F7 P8 F10 177.3(9) . . ? F12 P8 F10 90.2(5) . . ? F8 P8 F9 94.0(8) . . ? F7 P8 F9 88.5(5) . . ? F12 P8 F9 172.1(6) . . ? F10 P8 F9 91.4(4) . . ? F8 P8 F11 175.1(9) . . ? F7 P8 F11 96.9(9) . . ? F12 P8 F11 86.2(5) . . ? F10 P8 F11 85.7(6) . . ? F9 P8 F11 86.2(5) . . ? C1 Cu1 C2 33.6(3) . . ? C1 Cu1 C3 110.6(3) . . ? C2 Cu1 C3 138.7(2) . . ? C1 Cu1 C5 136.4(3) . . ? C2 Cu1 C5 116.0(3) . . ? C3 Cu1 C5 105.2(3) . . ? C1 Cu1 C6 141.9(3) . . ? C2 Cu1 C6 109.3(2) . . ? C3 Cu1 C6 107.0(2) . . ? C5 Cu1 C6 30.0(2) . . ? C1 Cu1 C4 111.1(2) . . ? C2 Cu1 C4 124.9(2) . . ? C3 Cu1 C4 28.4(2) . . ? C5 Cu1 C4 112.2(2) . . ? C6 Cu1 C4 99.1(2) . . ? C1 Cu1 Au3 107.69(19) . . ? C2 Cu1 Au3 111.96(19) . . ? C3 Cu1 Au3 96.72(16) . . ? C5 Cu1 Au3 43.02(18) . . ? C6 Cu1 Au3 73.00(17) . . ? C4 Cu1 Au3 121.27(16) . . ? C1 Cu1 Au2 95.40(19) . . ? C2 Cu1 Au2 127.93(17) . . ? C3 Cu1 Au2 42.59(17) . . ? C5 Cu1 Au2 94.59(18) . . ? C6 Cu1 Au2 116.70(17) . . ? C4 Cu1 Au2 70.79(16) . . ? Au3 Cu1 Au2 63.199(18) . . ? C1 Cu1 Au1 37.84(19) . . ? C2 Cu1 Au1 71.25(17) . . ? C3 Cu1 Au1 79.11(17) . . ? C5 Cu1 Au1 134.65(18) . . ? C6 Cu1 Au1 164.01(17) . . ? C4 Cu1 Au1 92.96(15) . . ? Au3 Cu1 Au1 91.80(2) . . ? Au2 Cu1 Au1 57.755(16) . . ? C57 Cu2 C61 138.6(3) . . ? C57 Cu2 C58 32.9(3) . . ? C61 Cu2 C58 119.4(3) . . ? C57 Cu2 C59 109.3(3) . . ? C61 Cu2 C59 105.1(3) . . ? C58 Cu2 C59 135.5(3) . . ? C57 Cu2 C62 143.4(3) . . ? C61 Cu2 C62 30.4(2) . . ? C58 Cu2 C62 111.5(2) . . ? C59 Cu2 C62 106.4(2) . . ? C57 Cu2 C60 108.0(2) . . ? C61 Cu2 C60 113.2(2) . . ? C58 Cu2 C60 120.2(2) . . ? C59 Cu2 C60 28.4(2) . . ? C62 Cu2 C60 99.5(2) . . ? C57 Cu2 Au5 95.44(18) . . ? C61 Cu2 Au5 94.47(18) . . ? C58 Cu2 Au5 127.81(18) . . ? C59 Cu2 Au5 42.75(17) . . ? C62 Cu2 Au5 116.60(17) . . ? C60 Cu2 Au5 70.76(16) . . ? C57 Cu2 Au6 110.03(19) . . ? C61 Cu2 Au6 42.44(18) . . ? C58 Cu2 Au6 115.64(18) . . ? C59 Cu2 Au6 97.03(17) . . ? C62 Cu2 Au6 72.88(16) . . ? C60 Cu2 Au6 122.00(16) . . ? Au5 Cu2 Au6 63.604(18) . . ? C57 Cu2 Au4 37.58(18) . . ? C61 Cu2 Au4 135.31(18) . . ? C58 Cu2 Au4 70.39(17) . . ? C59 Cu2 Au4 78.93(18) . . ? C62 Cu2 Au4 165.28(17) . . ? C60 Cu2 Au4 91.51(15) . . ? Au5 Cu2 Au4 57.946(16) . . ? Au6 Cu2 Au4 93.01(2) . . ? C1 Au1 P1 173.1(2) . . ? C1 Au1 Au2 97.68(19) . . ? P1 Au1 Au2 81.51(4) . . ? C1 Au1 Cu1 40.36(19) . . ? P1 Au1 Cu1 138.94(5) . . ? Au2 Au1 Cu1 57.515(16) . . ? C3 Au2 P2 173.81(18) . . ? C3 Au2 Cu1 46.15(19) . . ? P2 Au2 Cu1 137.52(5) . . ? C3 Au2 Au1 86.36(18) . . ? P2 Au2 Au1 91.60(4) . . ? Cu1 Au2 Au1 64.730(17) . . ? C3 Au2 Au3 95.16(18) . . ? P2 Au2 Au3 90.78(4) . . ? Cu1 Au2 Au3 58.161(17) . . ? Au1 Au2 Au3 92.952(10) . . ? C5 Au3 P3 176.5(2) . . ? C5 Au3 Cu1 46.48(19) . . ? P3 Au3 Cu1 132.69(5) . . ? C5 Au3 Au2 93.3(2) . . ? P3 Au3 Au2 88.29(4) . . ? Cu1 Au3 Au2 58.639(17) . . ? C57 Au4 P4 173.5(2) . . ? C57 Au4 Au5 96.68(19) . . ? P4 Au4 Au5 82.17(5) . . ? C57 Au4 Cu2 39.97(19) . . ? P4 Au4 Cu2 138.82(5) . . ? Au5 Au4 Cu2 56.800(16) . . ? C59 Au5 P5 172.99(19) . . ? C59 Au5 Cu2 47.0(2) . . ? P5 Au5 Cu2 137.10(5) . . ? C59 Au5 Au4 86.7(2) . . ? P5 Au5 Au4 90.84(5) . . ? Cu2 Au5 Au4 65.254(17) . . ? C59 Au5 Au6 95.94(18) . . ? P5 Au5 Au6 90.78(4) . . ? Cu2 Au5 Au6 58.506(18) . . ? Au4 Au5 Au6 94.331(10) . . ? C61 Au6 P6 174.9(2) . . ? C61 Au6 Cu2 46.29(18) . . ? P6 Au6 Cu2 130.52(5) . . ? C61 Au6 Au5 92.52(19) . . ? P6 Au6 Au5 87.72(4) . . ? Cu2 Au6 Au5 57.890(17) . . ? Cl15 C120 Cl16 112.1(13) . . ? Cl15 C120 H12C 109.2 . . ? Cl16 C120 H12C 109.2 . . ? Cl15 C120 H12D 109.2 . . ? Cl16 C120 H12D 109.2 . . ? H12C C120 H12D 107.9 . . ? Cl25 C220 Cl26 107.5(17) . . ? Cl25 C220 H22C 110.2 . . ? Cl26 C220 H22C 110.2 . . ? Cl25 C220 H22D 110.2 . . ? Cl26 C220 H22D 110.2 . . ? H22C C220 H22D 108.5 . . ? Cl17 C121 Cl18 117.7(11) . . ? Cl17 C121 H12E 107.9 . . ? Cl18 C121 H12E 107.9 . . ? Cl17 C121 H12F 107.9 . . ? Cl18 C121 H12F 107.9 . . ? H12E C121 H12F 107.2 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 4.455 _refine_diff_density_min -2.837 _refine_diff_density_rms 0.171 _database_code_depnum_ccdc_archive 'CCDC 962934' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_2b _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C112 H124 Au6 Cu2 O6 P6, 2(F6 P), 3(C3 H6 O), 2(C H2 Cl2)' _chemical_formula_sum 'C123 H146 Au6 Cl4 Cu2 F12 O9 P8' _chemical_formula_weight 3694.84 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Cu Cu 0.3201 1.2651 '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 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 33.6618(9) _cell_length_b 16.3116(5) _cell_length_c 25.0341(7) _cell_angle_alpha 90.00 _cell_angle_beta 97.286(2) _cell_angle_gamma 90.00 _cell_volume 13634.7(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9605 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 31.94 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.800 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7136 _exptl_absorpt_coefficient_mu 6.975 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.1416 _exptl_absorpt_correction_T_max 0.3666 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'flat graphite crystal' _diffrn_measurement_device_type 'Bruker SMART APEX II CCD' _diffrn_measurement_device '62mm x 62mm CCD camera on three-circle goniostat' _diffrn_detector_area_resol_mean 16 # 8 for binned mode _diffrn_measurement_method '\f scans and \w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 77499 _diffrn_reflns_av_R_equivalents 0.0703 _diffrn_reflns_av_sigmaI/netI 0.0693 _diffrn_reflns_limit_h_min -45 _diffrn_reflns_limit_h_max 45 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.39 _diffrn_reflns_theta_max 29.00 _reflns_number_total 18071 _reflns_number_gt 14423 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker AXS, 2010)' _computing_cell_refinement 'SAINT (Bruker AXS, 2009)' _computing_data_reduction 'SAINT (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond v.3.2g (Brandenburg, 2011)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+549.7927P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18071 _refine_ls_number_parameters 739 _refine_ls_number_restraints 26 _refine_ls_R_factor_all 0.0781 _refine_ls_R_factor_gt 0.0622 _refine_ls_wR_factor_ref 0.1411 _refine_ls_wR_factor_gt 0.1370 _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_restrained_S_all 1.112 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.9911(3) 0.7692(6) 0.3367(4) 0.028(2) Uani 1 1 d . . . C2 C 0.9706(3) 0.8115(5) 0.3608(4) 0.0249(18) Uani 1 1 d . . . C3 C 1.0330(3) 0.6989(5) 0.4636(4) 0.0242(18) Uani 1 1 d . . . C4 C 1.0243(3) 0.7473(6) 0.4963(4) 0.0256(19) Uani 1 1 d . . . C5 C 1.0931(3) 0.8505(6) 0.4116(4) 0.031(2) Uani 1 1 d . . . C6 C 1.0703(3) 0.9086(5) 0.3996(4) 0.0251(19) Uani 1 1 d . . . C7 C 0.9411(3) 0.8617(6) 0.3866(4) 0.027(2) Uani 1 1 d . . . C8 C 0.9184(3) 0.9197(6) 0.3460(4) 0.031(2) Uani 1 1 d . . . H01C H 0.9059 0.8880 0.3146 0.037 Uiso 1 1 calc R . . H01D H 0.9374 0.9592 0.3331 0.037 Uiso 1 1 calc R . . C008 C 1.0853(3) 0.5194(5) 0.3022(4) 0.0237(18) Uani 1 1 d . . . H00A H 1.0622 0.4813 0.2978 0.028 Uiso 1 1 calc R . . H00B H 1.1077 0.4921 0.2871 0.028 Uiso 1 1 calc R . . C9 C 0.8858(3) 0.9670(7) 0.3713(5) 0.044(3) Uani 1 1 d . . . H04I H 0.8986 1.0027 0.4005 0.053 Uiso 1 1 calc R . . H04J H 0.8709 1.0026 0.3436 0.053 Uiso 1 1 calc R . . C009 C 1.1525(3) 0.5706(5) 0.3782(4) 0.0235(18) Uani 1 1 d . . . H00C H 1.1704 0.5221 0.3810 0.028 Uiso 1 1 calc R . . H00D H 1.1564 0.6003 0.3447 0.028 Uiso 1 1 calc R . . C10 C 0.8570(3) 0.9095(8) 0.3937(5) 0.046(3) Uani 1 1 d . . . H05A H 0.8430 0.8758 0.3643 0.055 Uiso 1 1 calc R . . H05B H 0.8367 0.9415 0.4102 0.055 Uiso 1 1 calc R . . C11 C 0.8795(3) 0.8539(8) 0.4359(5) 0.041(3) Uani 1 1 d . . . H04G H 0.8607 0.8151 0.4497 0.050 Uiso 1 1 calc R . . H04H H 0.8923 0.8871 0.4664 0.050 Uiso 1 1 calc R . . C12 C 0.9116(3) 0.8065(6) 0.4103(5) 0.035(2) Uani 1 1 d . . . H01A H 0.9265 0.7708 0.4379 0.042 Uiso 1 1 calc R . . H01B H 0.8983 0.7707 0.3815 0.042 Uiso 1 1 calc R . . C13 C 1.0183(3) 0.8055(5) 0.5395(4) 0.0235(18) Uani 1 1 d . . . C14 C 1.0187(3) 0.7605(7) 0.5930(4) 0.034(2) Uani 1 1 d . . . H02A H 0.9987 0.7157 0.5887 0.040 Uiso 1 1 calc R . . H02B H 1.0107 0.7991 0.6203 0.040 Uiso 1 1 calc R . . C15 C 1.0597(3) 0.7247(7) 0.6131(5) 0.040(3) Uani 1 1 d . . . H04A H 1.0658 0.6799 0.5887 0.048 Uiso 1 1 calc R . . H04B H 1.0592 0.7010 0.6494 0.048 Uiso 1 1 calc R . . C16 C 1.0929(3) 0.7897(7) 0.6157(5) 0.040(3) Uani 1 1 d . . . H04E H 1.0890 0.8304 0.6439 0.049 Uiso 1 1 calc R . . H04F H 1.1192 0.7632 0.6257 0.049 Uiso 1 1 calc R . . C17 C 1.0926(3) 0.8329(6) 0.5621(4) 0.033(2) Uani 1 1 d . . . H03C H 1.0996 0.7933 0.5348 0.039 Uiso 1 1 calc R . . H03D H 1.1130 0.8768 0.5656 0.039 Uiso 1 1 calc R . . C18 C 1.0519(3) 0.8698(6) 0.5435(4) 0.030(2) Uani 1 1 d . . . H03A H 1.0523 0.8957 0.5078 0.036 Uiso 1 1 calc R . . H03B H 1.0461 0.9132 0.5692 0.036 Uiso 1 1 calc R . . C19 C 1.0536(3) 0.9897(5) 0.3843(4) 0.0254(19) Uani 1 1 d . . . C20 C 1.0861(3) 1.0550(6) 0.3881(6) 0.043(3) Uani 1 1 d . . . H03E H 1.1021 1.0528 0.4241 0.052 Uiso 1 1 calc R . . H03F H 1.0736 1.1100 0.3836 0.052 Uiso 1 1 calc R . . C21 C 1.1146(4) 1.0405(8) 0.3426(6) 0.052(3) Uani 1 1 d . . . H04K H 1.1332 1.0874 0.3422 0.063 Uiso 1 1 calc R . . H04L H 1.1307 0.9904 0.3511 0.063 Uiso 1 1 calc R . . C22 C 1.0905(4) 1.0315(10) 0.2871(7) 0.068(4) Uani 1 1 d . . . H11A H 1.0789 1.0854 0.2757 0.082 Uiso 1 1 calc R . . H11B H 1.1089 1.0153 0.2610 0.082 Uiso 1 1 calc R . . C23 C 1.0576(4) 0.9701(10) 0.2851(6) 0.058(4) Uani 1 1 d . . . H11C H 1.0693 0.9145 0.2905 0.070 Uiso 1 1 calc R . . H11D H 1.0415 0.9717 0.2492 0.070 Uiso 1 1 calc R . . C24 C 1.0310(3) 0.9868(7) 0.3276(5) 0.043(3) Uani 1 1 d . . . H04C H 1.0103 0.9435 0.3261 0.052 Uiso 1 1 calc R . . H04D H 1.0172 1.0398 0.3198 0.052 Uiso 1 1 calc R . . C25 C 1.1173(3) 0.6665(6) 0.2555(4) 0.027(2) Uani 1 1 d . . . C26 C 1.1206(3) 0.7488(7) 0.2711(5) 0.038(2) Uani 1 1 d . . . H019 H 1.0992 0.7743 0.2860 0.045 Uiso 1 1 calc R . . C27 C 1.1551(4) 0.7940(7) 0.2651(5) 0.046(3) Uani 1 1 d . . . H050 H 1.1573 0.8501 0.2751 0.055 Uiso 1 1 calc R . . C28 C 1.1854(4) 0.7551(9) 0.2447(6) 0.056(4) Uani 1 1 d . . . H049 H 1.2091 0.7849 0.2410 0.067 Uiso 1 1 calc R . . C29 C 1.1831(4) 0.6740(9) 0.2290(5) 0.052(3) Uani 1 1 d . . . H122 H 1.2051 0.6492 0.2149 0.062 Uiso 1 1 calc R . . C30 C 1.1490(3) 0.6287(7) 0.2338(4) 0.036(2) Uani 1 1 d . . . H042 H 1.1471 0.5730 0.2225 0.044 Uiso 1 1 calc R . . C31 C 1.0556(3) 0.5692(6) 0.1963(4) 0.032(2) Uani 1 1 d . . . C32 C 1.0663(4) 0.6056(7) 0.1498(5) 0.049(3) Uani 1 1 d . . . H053 H 1.0832 0.6524 0.1523 0.058 Uiso 1 1 calc R . . C33 C 1.0520(5) 0.5734(9) 0.1003(5) 0.065(4) Uani 1 1 d . . . H059 H 1.0588 0.5995 0.0688 0.078 Uiso 1 1 calc R . . C34 C 1.0289(4) 0.5063(9) 0.0951(5) 0.052(4) Uani 1 1 d . . . H052 H 1.0207 0.4837 0.0605 0.063 Uiso 1 1 calc R . . C35 C 1.0170(4) 0.4702(9) 0.1399(5) 0.053(3) Uani 1 1 d . . . H058 H 0.9996 0.4242 0.1362 0.063 Uiso 1 1 calc R . . C36 C 1.0303(3) 0.5009(7) 0.1903(6) 0.047(3) Uani 1 1 d . . . H037 H 1.0222 0.4753 0.2212 0.056 Uiso 1 1 calc R . . C37 C 1.1015(3) 0.4334(6) 0.4012(4) 0.028(2) Uani 1 1 d . . . C38 C 1.0791(3) 0.4149(6) 0.4422(4) 0.032(2) Uani 1 1 d . . . H036 H 1.0642 0.4565 0.4570 0.039 Uiso 1 1 calc R . . C39 C 1.0786(4) 0.3350(7) 0.4617(5) 0.046(3) Uani 1 1 d . . . H051 H 1.0632 0.3226 0.4900 0.055 Uiso 1 1 calc R . . C40 C 1.0998(4) 0.2748(7) 0.4409(5) 0.050(3) Uani 1 1 d . . . H057 H 1.0990 0.2204 0.4543 0.059 Uiso 1 1 calc R . . C41 C 1.1225(5) 0.2926(8) 0.4003(6) 0.066(4) Uani 1 1 d . . . H123 H 1.1373 0.2503 0.3857 0.079 Uiso 1 1 calc R . . C42 C 1.1241(4) 0.3716(6) 0.3806(5) 0.049(3) Uani 1 1 d . . . H054 H 1.1404 0.3839 0.3534 0.059 Uiso 1 1 calc R . . C43 C 1.1632(3) 0.5731(6) 0.4938(4) 0.0268(19) Uani 1 1 d . . . C44 C 1.1421(3) 0.5992(7) 0.5332(5) 0.037(2) Uani 1 1 d . . . H030 H 1.1297 0.6516 0.5302 0.045 Uiso 1 1 calc R . . C45 C 1.1381(4) 0.5503(8) 0.5788(5) 0.050(3) Uani 1 1 d . . . H056 H 1.1238 0.5693 0.6068 0.060 Uiso 1 1 calc R . . C46 C 1.1558(4) 0.4733(9) 0.5810(6) 0.057(4) Uani 1 1 d . . . H117 H 1.1540 0.4397 0.6116 0.069 Uiso 1 1 calc R . . C47 C 1.1758(4) 0.4442(8) 0.5408(5) 0.051(3) Uani 1 1 d . . . H043 H 1.1866 0.3904 0.5425 0.062 Uiso 1 1 calc R . . C48 C 1.1800(4) 0.4950(6) 0.4971(4) 0.040(3) Uani 1 1 d . . . H040 H 1.1945 0.4762 0.4694 0.047 Uiso 1 1 calc R . . C49 C 1.2186(3) 0.6611(6) 0.4326(4) 0.029(2) Uani 1 1 d . . . C50 C 1.2491(3) 0.6370(10) 0.4705(6) 0.056(4) Uani 1 1 d . . . H060 H 1.2435 0.6041 0.4999 0.068 Uiso 1 1 calc R . . C51 C 1.2880(4) 0.6602(11) 0.4662(7) 0.068(5) Uani 1 1 d . . . H121 H 1.3091 0.6423 0.4923 0.081 Uiso 1 1 calc R . . C52 C 1.2963(4) 0.7088(10) 0.4245(7) 0.062(4) Uani 1 1 d . . . H120 H 1.3231 0.7246 0.4216 0.075 Uiso 1 1 calc R . . C53 C 1.2665(4) 0.7339(10) 0.3883(7) 0.065(4) Uani 1 1 d . . . H119 H 1.2725 0.7675 0.3594 0.078 Uiso 1 1 calc R . . C54 C 1.2270(4) 0.7126(9) 0.3910(6) 0.059(4) Uani 1 1 d . . . H118 H 1.2062 0.7327 0.3652 0.070 Uiso 1 1 calc R . . C55 C 0.2387(8) 0.9594(19) 0.3620(12) 0.154(12) Uani 1 1 d . . . H13A H 0.2329 0.9394 0.3245 0.185 Uiso 1 1 calc R . . H13B H 0.2657 0.9400 0.3770 0.185 Uiso 1 1 calc R . . C56 C 0.3094(7) 0.6256(10) 0.2688(10) 0.112(8) Uani 1 1 d . . . H11H H 0.3293 0.6247 0.2434 0.168 Uiso 1 1 calc R . . H11I H 0.3212 0.6506 0.3027 0.168 Uiso 1 1 calc R . . H11J H 0.2862 0.6578 0.2535 0.168 Uiso 1 1 calc R . . C57 C 0.2965(4) 0.5398(10) 0.2791(7) 0.066(4) Uani 1 1 d . . . C58 C 0.2668(6) 0.5222(12) 0.3166(8) 0.090(6) Uani 1 1 d . . . H11E H 0.2617 0.4631 0.3172 0.136 Uiso 1 1 calc R . . H11F H 0.2418 0.5512 0.3044 0.136 Uiso 1 1 calc R . . H11G H 0.2773 0.5408 0.3528 0.136 Uiso 1 1 calc R . . C59 C 0.0634(9) 0.271(3) 0.281(2) 0.130(9) Uani 0.50 1 d PDU . . H20D H 0.0756 0.3240 0.2907 0.196 Uiso 0.50 1 calc PR . . H20E H 0.0751 0.2482 0.2500 0.196 Uiso 0.50 1 calc PR . . H20F H 0.0685 0.2330 0.3115 0.196 Uiso 0.50 1 calc PR . . C60 C 0.0220(11) 0.280(3) 0.267(2) 0.130(9) Uani 0.50 1 d PDU . . C61 C 0.0000 0.210(2) 0.2500 0.130(9) Uani 1 2 d SDU . . H20A H -0.0282 0.2252 0.2403 0.196 Uiso 0.50 1 calc PR . . H20B H 0.0023 0.1700 0.2792 0.196 Uiso 0.50 1 calc PR . . H20C H 0.0105 0.1868 0.2186 0.196 Uiso 0.50 1 calc PR . . O1 O 0.96260(19) 0.9117(4) 0.4281(3) 0.0294(15) Uani 1 1 d . . . H1 H 0.9785 0.9427 0.4144 0.044 Uiso 1 1 calc R . . O2 O 1.0254(2) 1.0138(4) 0.4201(3) 0.0373(17) Uani 1 1 d . . . H2 H 1.0312 1.0608 0.4320 0.056 Uiso 1 1 d R . . O3 O 0.97943(18) 0.8433(4) 0.5258(3) 0.0271(14) Uani 1 1 d . . . H3 H 0.9789 0.8682 0.4963 0.041 Uiso 1 1 calc R . . O4 O 0.3110(3) 0.4837(7) 0.2560(5) 0.077(3) Uani 1 1 d . . . O5 O 0.0000 0.343(3) 0.2500 0.213(15) Uani 1 2 d SU . . F1 F 0.1776(2) 0.4350(5) 0.2874(3) 0.0557(19) Uani 1 1 d . . . F2 F 0.1926(3) 0.4534(5) 0.2042(4) 0.078(3) Uani 1 1 d . . . F3 F 0.2194(2) 0.3458(6) 0.2526(4) 0.081(3) Uani 1 1 d . . . F4 F 0.1716(3) 0.3241(5) 0.1816(4) 0.074(3) Uani 1 1 d . . . F5 F 0.1574(3) 0.3059(5) 0.2659(4) 0.081(3) Uani 1 1 d . . . F6 F 0.1311(2) 0.4122(6) 0.2165(4) 0.077(3) Uani 1 1 d . . . P1 P 1.07153(7) 0.61227(15) 0.26235(10) 0.0242(5) Uani 1 1 d . . . P2 P 1.10016(7) 0.53608(14) 0.37383(9) 0.0204(4) Uani 1 1 d . . . P3 P 1.16649(6) 0.63744(14) 0.43575(10) 0.0214(4) Uani 1 1 d . . . P4 P 0.17500(10) 0.3781(2) 0.23449(14) 0.0471(8) Uani 1 1 d . . . Cu1 Cu 1.03622(3) 0.79423(7) 0.40257(5) 0.0280(2) Uani 1 1 d . . . Au1 Au 1.027410(10) 0.69357(2) 0.300595(15) 0.02546(9) Uani 1 1 d . . . Au2 Au 1.061250(10) 0.62337(2) 0.415599(15) 0.02275(8) Uani 1 1 d . . . Au3 Au 1.126983(10) 0.75094(2) 0.426839(15) 0.02286(8) Uani 1 1 d . . . Cl1 Cl 0.2369(3) 1.0751(7) 0.3632(4) 0.198(4) Uani 1 1 d . . . Cl2 Cl 0.2055(3) 0.9251(9) 0.3977(4) 0.240(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.021(4) 0.021(5) 0.042(6) -0.002(4) 0.000(4) 0.004(3) C2 0.028(4) 0.018(4) 0.029(5) -0.003(4) 0.002(4) 0.002(4) C3 0.026(4) 0.017(4) 0.031(5) -0.004(4) 0.009(4) -0.001(3) C4 0.022(4) 0.021(4) 0.035(5) -0.003(4) 0.011(4) 0.004(4) C5 0.022(4) 0.027(5) 0.044(6) -0.002(4) 0.009(4) 0.002(4) C6 0.023(4) 0.020(4) 0.034(5) -0.008(4) 0.005(4) -0.005(3) C7 0.028(5) 0.021(5) 0.033(5) -0.003(4) 0.002(4) -0.003(4) C8 0.030(5) 0.029(5) 0.034(5) 0.005(4) 0.001(4) 0.004(4) C008 0.029(4) 0.019(4) 0.024(4) -0.009(3) 0.004(4) 0.002(3) C9 0.040(6) 0.033(6) 0.060(8) -0.001(5) 0.007(5) 0.010(5) C009 0.022(4) 0.019(4) 0.031(5) 0.001(4) 0.008(4) 0.003(3) C10 0.028(5) 0.056(8) 0.053(8) -0.003(6) 0.007(5) 0.004(5) C11 0.032(5) 0.055(7) 0.042(6) -0.002(5) 0.022(5) -0.004(5) C12 0.036(5) 0.025(5) 0.042(6) -0.001(4) 0.004(4) -0.003(4) C13 0.022(4) 0.018(4) 0.032(5) -0.006(4) 0.010(3) 0.005(3) C14 0.034(5) 0.032(6) 0.035(6) -0.001(4) 0.007(4) 0.003(4) C15 0.033(5) 0.045(7) 0.042(6) 0.005(5) 0.010(5) 0.002(5) C16 0.025(5) 0.044(7) 0.052(7) -0.005(5) 0.005(5) 0.008(4) C17 0.025(5) 0.026(5) 0.046(6) -0.013(4) 0.005(4) -0.002(4) C18 0.028(5) 0.023(5) 0.040(6) -0.011(4) 0.012(4) -0.003(4) C19 0.042(5) 0.014(4) 0.024(5) -0.006(3) 0.018(4) 0.005(4) C20 0.035(6) 0.017(5) 0.079(9) -0.001(5) 0.015(6) -0.001(4) C21 0.040(6) 0.034(6) 0.088(11) 0.004(6) 0.029(7) 0.000(5) C22 0.051(8) 0.079(11) 0.080(11) 0.009(9) 0.029(8) 0.016(8) C23 0.059(8) 0.072(10) 0.044(8) -0.009(7) 0.008(6) 0.004(7) C24 0.044(6) 0.033(6) 0.052(7) 0.000(5) 0.004(5) 0.018(5) C25 0.036(5) 0.025(5) 0.021(4) 0.007(4) 0.006(4) 0.001(4) C26 0.042(6) 0.031(6) 0.040(6) 0.001(5) 0.004(5) 0.001(5) C27 0.046(7) 0.029(6) 0.064(8) 0.005(5) 0.006(6) -0.010(5) C28 0.042(7) 0.071(10) 0.056(8) 0.024(7) 0.008(6) -0.009(6) C29 0.046(7) 0.062(9) 0.051(8) 0.008(6) 0.019(6) 0.000(6) C30 0.044(6) 0.035(6) 0.032(5) 0.006(4) 0.012(5) 0.001(5) C31 0.042(6) 0.030(5) 0.025(5) -0.002(4) 0.004(4) 0.020(4) C32 0.076(9) 0.029(6) 0.039(6) 0.001(5) -0.001(6) 0.012(6) C33 0.116(13) 0.048(8) 0.026(6) -0.001(6) -0.008(7) 0.023(8) C34 0.057(8) 0.062(9) 0.033(6) -0.018(6) -0.015(5) 0.026(7) C35 0.046(7) 0.058(8) 0.050(8) -0.026(6) -0.010(6) 0.010(6) C36 0.041(6) 0.040(7) 0.056(8) -0.013(6) -0.007(5) 0.004(5) C37 0.030(5) 0.020(5) 0.034(5) -0.002(4) 0.006(4) -0.001(4) C38 0.041(6) 0.029(5) 0.024(5) 0.002(4) -0.002(4) -0.006(4) C39 0.063(8) 0.037(6) 0.039(6) 0.009(5) 0.011(6) -0.012(6) C40 0.084(9) 0.021(5) 0.043(7) 0.009(5) 0.005(6) -0.011(6) C41 0.113(13) 0.024(6) 0.069(10) 0.007(6) 0.045(9) 0.019(7) C42 0.079(9) 0.020(5) 0.058(8) 0.000(5) 0.045(7) 0.003(5) C43 0.024(4) 0.024(5) 0.035(5) -0.002(4) 0.010(4) -0.002(4) C44 0.041(6) 0.032(6) 0.038(6) 0.004(5) 0.005(5) 0.005(5) C45 0.057(8) 0.057(8) 0.038(7) 0.006(6) 0.018(6) 0.005(6) C46 0.066(9) 0.059(9) 0.047(8) 0.023(7) 0.010(7) 0.004(7) C47 0.074(9) 0.034(6) 0.046(7) 0.012(5) 0.005(6) 0.009(6) C48 0.059(7) 0.026(5) 0.033(6) 0.001(4) 0.007(5) 0.015(5) C49 0.018(4) 0.025(5) 0.043(6) -0.007(4) 0.005(4) -0.001(3) C50 0.026(5) 0.085(10) 0.058(8) -0.002(7) 0.006(5) -0.008(6) C51 0.025(6) 0.092(12) 0.082(11) -0.024(9) -0.011(6) 0.000(7) C52 0.023(6) 0.075(10) 0.092(12) -0.018(9) 0.020(6) -0.014(6) C53 0.045(8) 0.071(10) 0.085(11) 0.002(8) 0.026(8) -0.014(7) C54 0.038(6) 0.075(10) 0.065(9) 0.026(8) 0.016(6) -0.009(6) C55 0.14(2) 0.18(3) 0.15(3) -0.03(2) 0.002(19) -0.07(2) C56 0.132(18) 0.045(10) 0.17(2) 0.008(12) 0.061(17) 0.006(11) C57 0.051(8) 0.059(9) 0.083(11) 0.009(8) -0.014(8) 0.012(7) C58 0.086(13) 0.094(14) 0.096(15) -0.006(11) 0.026(11) -0.005(11) C59 0.136(10) 0.129(10) 0.127(10) 0.004(6) 0.021(6) -0.003(6) C60 0.136(10) 0.129(10) 0.127(10) 0.004(6) 0.021(6) -0.003(6) C61 0.136(10) 0.129(10) 0.127(10) 0.004(6) 0.021(6) -0.003(6) O1 0.028(3) 0.025(3) 0.035(4) -0.004(3) 0.005(3) -0.002(3) O2 0.043(4) 0.019(3) 0.053(5) -0.009(3) 0.017(4) 0.009(3) O3 0.023(3) 0.026(3) 0.034(4) -0.004(3) 0.009(3) 0.006(3) O4 0.075(7) 0.067(7) 0.090(9) -0.017(6) 0.010(6) 0.017(6) O5 0.204(17) 0.215(17) 0.227(17) 0.000 0.054(10) 0.000 F1 0.066(5) 0.055(5) 0.051(4) -0.007(4) 0.024(4) -0.002(4) F2 0.110(7) 0.054(5) 0.081(6) -0.003(4) 0.058(6) -0.004(5) F3 0.052(5) 0.089(7) 0.103(7) -0.016(6) 0.016(5) 0.031(5) F4 0.076(6) 0.069(6) 0.081(6) -0.040(5) 0.026(5) 0.008(4) F5 0.102(7) 0.051(5) 0.100(7) -0.015(5) 0.049(6) -0.019(5) F6 0.063(5) 0.086(6) 0.082(6) -0.043(5) 0.004(4) 0.027(5) P1 0.0286(11) 0.0195(11) 0.0243(12) -0.0032(9) 0.0027(9) 0.0044(9) P2 0.0220(10) 0.0161(10) 0.0245(11) -0.0031(8) 0.0079(9) -0.0006(8) P3 0.0180(10) 0.0191(11) 0.0279(12) -0.0017(9) 0.0060(9) 0.0004(8) P4 0.0449(17) 0.0462(19) 0.054(2) -0.0123(15) 0.0211(15) 0.0059(14) Cu1 0.0223(5) 0.0193(6) 0.0417(7) -0.0052(5) 0.0016(5) 0.0006(4) Au1 0.02387(16) 0.01918(17) 0.03257(19) -0.00775(14) 0.00059(13) 0.00446(13) Au2 0.02066(15) 0.01850(16) 0.03039(18) -0.00804(13) 0.00826(13) -0.00124(12) Au3 0.01974(15) 0.01647(16) 0.03267(19) -0.00203(13) 0.00446(13) 0.00014(12) Cl1 0.147(7) 0.234(11) 0.207(10) 0.010(9) -0.004(7) -0.052(7) Cl2 0.120(6) 0.417(18) 0.185(9) 0.133(11) 0.027(6) 0.054(9) _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 C1 C2 1.192(13) . ? C1 Au1 2.028(9) . ? C1 Cu1 2.135(10) . ? C2 C7 1.495(13) . ? C2 Cu1 2.340(9) . ? C3 C4 1.200(12) . ? C3 Au2 2.038(9) . ? C3 Cu1 2.192(9) . ? C4 C13 1.471(12) . ? C4 Cu1 2.548(10) . ? C5 C6 1.233(13) . ? C5 Au3 1.994(10) . ? C5 Cu1 2.110(9) . ? C6 C19 1.468(13) . ? C6 Cu1 2.196(9) . ? C7 O1 1.441(11) . ? C7 C12 1.516(14) . ? C7 C8 1.522(13) . ? C8 C9 1.542(14) . ? C8 H01C 0.9900 . ? C8 H01D 0.9900 . ? C008 P2 1.821(9) . ? C008 P1 1.841(9) . ? C008 H00A 0.9900 . ? C008 H00B 0.9900 . ? C9 C10 1.509(16) . ? C9 H04I 0.9900 . ? C9 H04J 0.9900 . ? C009 P3 1.820(9) . ? C009 P2 1.841(9) . ? C009 H00C 0.9900 . ? C009 H00D 0.9900 . ? C10 C11 1.518(17) . ? C10 H05A 0.9900 . ? C10 H05B 0.9900 . ? C11 C12 1.534(14) . ? C11 H04G 0.9900 . ? C11 H04H 0.9900 . ? C12 H01A 0.9900 . ? C12 H01B 0.9900 . ? C13 O3 1.446(10) . ? C13 C14 1.526(14) . ? C13 C18 1.537(12) . ? C14 C15 1.526(14) . ? C14 H02A 0.9900 . ? C14 H02B 0.9900 . ? C15 C16 1.534(15) . ? C15 H04A 0.9900 . ? C15 H04B 0.9900 . ? C16 C17 1.515(16) . ? C16 H04E 0.9900 . ? C16 H04F 0.9900 . ? C17 C18 1.515(13) . ? C17 H03C 0.9900 . ? C17 H03D 0.9900 . ? C18 H03A 0.9900 . ? C18 H03B 0.9900 . ? C19 O2 1.440(11) . ? C19 C20 1.520(14) . ? C19 C24 1.524(15) . ? C20 C21 1.598(17) . ? C20 H03E 0.9900 . ? C20 H03F 0.9900 . ? C21 C22 1.52(2) . ? C21 H04K 0.9900 . ? C21 H04L 0.9900 . ? C22 C23 1.49(2) . ? C22 H11A 0.9900 . ? C22 H11B 0.9900 . ? C23 C24 1.501(17) . ? C23 H11C 0.9900 . ? C23 H11D 0.9900 . ? C24 H04C 0.9900 . ? C24 H04D 0.9900 . ? C25 C26 1.398(14) . ? C25 C30 1.400(14) . ? C25 P1 1.804(10) . ? C26 C27 1.401(15) . ? C26 H019 0.9500 . ? C27 C28 1.353(18) . ? C27 H050 0.9500 . ? C28 C29 1.38(2) . ? C28 H049 0.9500 . ? C29 C30 1.384(16) . ? C29 H122 0.9500 . ? C30 H042 0.9500 . ? C31 C32 1.392(16) . ? C31 C36 1.399(16) . ? C31 P1 1.815(10) . ? C32 C33 1.376(17) . ? C32 H053 0.9500 . ? C33 C34 1.34(2) . ? C33 H059 0.9500 . ? C34 C35 1.37(2) . ? C34 H052 0.9500 . ? C35 C36 1.378(17) . ? C35 H058 0.9500 . ? C36 H037 0.9500 . ? C37 C38 1.381(14) . ? C37 C42 1.399(14) . ? C37 P2 1.808(10) . ? C38 C39 1.392(15) . ? C38 H036 0.9500 . ? C39 C40 1.357(18) . ? C39 H051 0.9500 . ? C40 C41 1.379(18) . ? C40 H057 0.9500 . ? C41 C42 1.383(16) . ? C41 H123 0.9500 . ? C42 H054 0.9500 . ? C43 C44 1.355(14) . ? C43 C48 1.392(13) . ? C43 P3 1.808(10) . ? C44 C45 1.412(16) . ? C44 H030 0.9500 . ? C45 C46 1.388(18) . ? C45 H056 0.9500 . ? C46 C47 1.365(19) . ? C46 H117 0.9500 . ? C47 C48 1.393(16) . ? C47 H043 0.9500 . ? C48 H040 0.9500 . ? C49 C50 1.364(16) . ? C49 C54 1.395(16) . ? C49 P3 1.807(9) . ? C50 C51 1.381(17) . ? C50 H060 0.9500 . ? C51 C52 1.37(2) . ? C51 H121 0.9500 . ? C52 C53 1.33(2) . ? C52 H120 0.9500 . ? C53 C54 1.382(17) . ? C53 H119 0.9500 . ? C54 H118 0.9500 . ? C55 Cl2 1.62(3) . ? C55 Cl1 1.89(3) . ? C55 H13A 0.9900 . ? C55 H13B 0.9900 . ? C56 C57 1.50(2) . ? C56 H11H 0.9800 . ? C56 H11I 0.9800 . ? C56 H11J 0.9800 . ? C57 O4 1.217(18) . ? C57 C58 1.48(2) . ? C58 H11E 0.9800 . ? C58 H11F 0.9800 . ? C58 H11G 0.9800 . ? C59 C60 1.40(3) . ? C59 H20D 0.9800 . ? C59 H20E 0.9800 . ? C59 H20F 0.9800 . ? C60 O5 1.30(5) . ? C60 C61 1.40(3) 2 ? C60 C61 1.40(3) . ? C61 H20A 0.9800 . ? C61 H20B 0.9800 . ? C61 H20C 0.9800 . ? O1 H1 0.8400 . ? O2 H2 0.8366 . ? O3 H3 0.8400 . ? F1 P4 1.611(8) . ? F2 P4 1.597(9) . ? F3 P4 1.594(9) . ? F4 P4 1.583(8) . ? F5 P4 1.572(9) . ? F6 P4 1.590(9) . ? P1 Au1 2.290(2) . ? P2 Au2 2.277(2) . ? P3 Au3 2.274(2) . ? Cu1 Au2 2.9179(12) . ? Cu1 Au1 3.0180(13) . ? Cu1 Au3 3.1194(11) . ? Au1 Au1 2.9389(7) 2_755 ? Au1 Au2 3.1727(5) . ? Au2 Au3 3.0245(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 Au1 176.1(9) . . ? C2 C1 Cu1 84.3(7) . . ? Au1 C1 Cu1 92.9(4) . . ? C1 C2 C7 173.9(10) . . ? C1 C2 Cu1 65.2(6) . . ? C7 C2 Cu1 120.8(6) . . ? C4 C3 Au2 166.5(8) . . ? C4 C3 Cu1 92.7(7) . . ? Au2 C3 Cu1 87.2(3) . . ? C3 C4 C13 173.6(10) . . ? C3 C4 Cu1 59.2(6) . . ? C13 C4 Cu1 122.4(6) . . ? C6 C5 Au3 175.2(9) . . ? C6 C5 Cu1 77.2(6) . . ? Au3 C5 Cu1 98.9(4) . . ? C5 C6 C19 164.0(9) . . ? C5 C6 Cu1 69.6(6) . . ? C19 C6 Cu1 126.2(6) . . ? O1 C7 C2 108.8(7) . . ? O1 C7 C12 110.4(8) . . ? C2 C7 C12 110.2(8) . . ? O1 C7 C8 107.0(8) . . ? C2 C7 C8 110.8(8) . . ? C12 C7 C8 109.4(8) . . ? C7 C8 C9 111.1(9) . . ? C7 C8 H01C 109.4 . . ? C9 C8 H01C 109.4 . . ? C7 C8 H01D 109.4 . . ? C9 C8 H01D 109.4 . . ? H01C C8 H01D 108.0 . . ? P2 C008 P1 115.4(5) . . ? P2 C008 H00A 108.4 . . ? P1 C008 H00A 108.4 . . ? P2 C008 H00B 108.4 . . ? P1 C008 H00B 108.4 . . ? H00A C008 H00B 107.5 . . ? C10 C9 C8 111.5(9) . . ? C10 C9 H04I 109.3 . . ? C8 C9 H04I 109.3 . . ? C10 C9 H04J 109.3 . . ? C8 C9 H04J 109.3 . . ? H04I C9 H04J 108.0 . . ? P3 C009 P2 112.3(5) . . ? P3 C009 H00C 109.1 . . ? P2 C009 H00C 109.1 . . ? P3 C009 H00D 109.1 . . ? P2 C009 H00D 109.1 . . ? H00C C009 H00D 107.9 . . ? C9 C10 C11 110.0(9) . . ? C9 C10 H05A 109.7 . . ? C11 C10 H05A 109.7 . . ? C9 C10 H05B 109.7 . . ? C11 C10 H05B 109.7 . . ? H05A C10 H05B 108.2 . . ? C10 C11 C12 109.1(9) . . ? C10 C11 H04G 109.9 . . ? C12 C11 H04G 109.9 . . ? C10 C11 H04H 109.9 . . ? C12 C11 H04H 109.9 . . ? H04G C11 H04H 108.3 . . ? C7 C12 C11 113.2(9) . . ? C7 C12 H01A 108.9 . . ? C11 C12 H01A 108.9 . . ? C7 C12 H01B 108.9 . . ? C11 C12 H01B 108.9 . . ? H01A C12 H01B 107.7 . . ? O3 C13 C4 107.8(7) . . ? O3 C13 C14 108.7(7) . . ? C4 C13 C14 110.4(8) . . ? O3 C13 C18 111.1(7) . . ? C4 C13 C18 108.6(7) . . ? C14 C13 C18 110.2(8) . . ? C13 C14 C15 112.3(8) . . ? C13 C14 H02A 109.1 . . ? C15 C14 H02A 109.1 . . ? C13 C14 H02B 109.1 . . ? C15 C14 H02B 109.1 . . ? H02A C14 H02B 107.9 . . ? C14 C15 C16 111.9(9) . . ? C14 C15 H04A 109.2 . . ? C16 C15 H04A 109.2 . . ? C14 C15 H04B 109.2 . . ? C16 C15 H04B 109.2 . . ? H04A C15 H04B 107.9 . . ? C17 C16 C15 111.2(9) . . ? C17 C16 H04E 109.4 . . ? C15 C16 H04E 109.4 . . ? C17 C16 H04F 109.4 . . ? C15 C16 H04F 109.4 . . ? H04E C16 H04F 108.0 . . ? C16 C17 C18 111.1(8) . . ? C16 C17 H03C 109.4 . . ? C18 C17 H03C 109.4 . . ? C16 C17 H03D 109.4 . . ? C18 C17 H03D 109.4 . . ? H03C C17 H03D 108.0 . . ? C17 C18 C13 112.2(8) . . ? C17 C18 H03A 109.2 . . ? C13 C18 H03A 109.2 . . ? C17 C18 H03B 109.2 . . ? C13 C18 H03B 109.2 . . ? H03A C18 H03B 107.9 . . ? O2 C19 C6 110.2(8) . . ? O2 C19 C20 107.1(8) . . ? C6 C19 C20 111.6(8) . . ? O2 C19 C24 107.2(8) . . ? C6 C19 C24 110.1(8) . . ? C20 C19 C24 110.5(9) . . ? C19 C20 C21 110.0(9) . . ? C19 C20 H03E 109.7 . . ? C21 C20 H03E 109.7 . . ? C19 C20 H03F 109.7 . . ? C21 C20 H03F 109.7 . . ? H03E C20 H03F 108.2 . . ? C22 C21 C20 111.6(10) . . ? C22 C21 H04K 109.3 . . ? C20 C21 H04K 109.3 . . ? C22 C21 H04L 109.3 . . ? C20 C21 H04L 109.3 . . ? H04K C21 H04L 108.0 . . ? C23 C22 C21 113.7(13) . . ? C23 C22 H11A 108.8 . . ? C21 C22 H11A 108.8 . . ? C23 C22 H11B 108.8 . . ? C21 C22 H11B 108.8 . . ? H11A C22 H11B 107.7 . . ? C22 C23 C24 111.3(12) . . ? C22 C23 H11C 109.4 . . ? C24 C23 H11C 109.4 . . ? C22 C23 H11D 109.4 . . ? C24 C23 H11D 109.4 . . ? H11C C23 H11D 108.0 . . ? C23 C24 C19 113.1(10) . . ? C23 C24 H04C 109.0 . . ? C19 C24 H04C 109.0 . . ? C23 C24 H04D 109.0 . . ? C19 C24 H04D 109.0 . . ? H04C C24 H04D 107.8 . . ? C26 C25 C30 119.6(10) . . ? C26 C25 P1 118.8(8) . . ? C30 C25 P1 121.5(8) . . ? C25 C26 C27 120.8(11) . . ? C25 C26 H019 119.6 . . ? C27 C26 H019 119.6 . . ? C28 C27 C26 117.9(12) . . ? C28 C27 H050 121.0 . . ? C26 C27 H050 121.0 . . ? C27 C28 C29 122.6(12) . . ? C27 C28 H049 118.7 . . ? C29 C28 H049 118.7 . . ? C28 C29 C30 120.3(12) . . ? C28 C29 H122 119.8 . . ? C30 C29 H122 119.8 . . ? C29 C30 C25 118.6(11) . . ? C29 C30 H042 120.7 . . ? C25 C30 H042 120.7 . . ? C32 C31 C36 117.9(11) . . ? C32 C31 P1 121.2(9) . . ? C36 C31 P1 120.8(9) . . ? C33 C32 C31 119.5(13) . . ? C33 C32 H053 120.3 . . ? C31 C32 H053 120.3 . . ? C34 C33 C32 122.1(14) . . ? C34 C33 H059 119.0 . . ? C32 C33 H059 119.0 . . ? C33 C34 C35 119.9(12) . . ? C33 C34 H052 120.0 . . ? C35 C34 H052 120.0 . . ? C34 C35 C36 119.9(13) . . ? C34 C35 H058 120.1 . . ? C36 C35 H058 120.1 . . ? C35 C36 C31 120.7(13) . . ? C35 C36 H037 119.7 . . ? C31 C36 H037 119.7 . . ? C38 C37 C42 119.2(9) . . ? C38 C37 P2 119.7(8) . . ? C42 C37 P2 121.1(8) . . ? C37 C38 C39 120.0(11) . . ? C37 C38 H036 120.0 . . ? C39 C38 H036 120.0 . . ? C40 C39 C38 120.8(11) . . ? C40 C39 H051 119.6 . . ? C38 C39 H051 119.6 . . ? C39 C40 C41 119.9(11) . . ? C39 C40 H057 120.1 . . ? C41 C40 H057 120.1 . . ? C40 C41 C42 120.6(12) . . ? C40 C41 H123 119.7 . . ? C42 C41 H123 119.7 . . ? C41 C42 C37 119.6(11) . . ? C41 C42 H054 120.2 . . ? C37 C42 H054 120.2 . . ? C44 C43 C48 119.4(10) . . ? C44 C43 P3 119.7(8) . . ? C48 C43 P3 120.9(8) . . ? C43 C44 C45 121.6(11) . . ? C43 C44 H030 119.2 . . ? C45 C44 H030 119.2 . . ? C46 C45 C44 117.3(11) . . ? C46 C45 H056 121.4 . . ? C44 C45 H056 121.4 . . ? C47 C46 C45 122.3(12) . . ? C47 C46 H117 118.9 . . ? C45 C46 H117 118.9 . . ? C46 C47 C48 118.7(12) . . ? C46 C47 H043 120.6 . . ? C48 C47 H043 120.6 . . ? C43 C48 C47 120.7(11) . . ? C43 C48 H040 119.7 . . ? C47 C48 H040 119.7 . . ? C50 C49 C54 119.1(10) . . ? C50 C49 P3 123.8(9) . . ? C54 C49 P3 116.9(8) . . ? C49 C50 C51 120.3(14) . . ? C49 C50 H060 119.9 . . ? C51 C50 H060 119.9 . . ? C52 C51 C50 120.4(14) . . ? C52 C51 H121 119.8 . . ? C50 C51 H121 119.8 . . ? C53 C52 C51 119.4(12) . . ? C53 C52 H120 120.3 . . ? C51 C52 H120 120.3 . . ? C52 C53 C54 122.4(15) . . ? C52 C53 H119 118.8 . . ? C54 C53 H119 118.8 . . ? C53 C54 C49 118.4(13) . . ? C53 C54 H118 120.8 . . ? C49 C54 H118 120.8 . . ? Cl2 C55 Cl1 108.1(19) . . ? Cl2 C55 H13A 110.1 . . ? Cl1 C55 H13A 110.1 . . ? Cl2 C55 H13B 110.1 . . ? Cl1 C55 H13B 110.1 . . ? H13A C55 H13B 108.4 . . ? C57 C56 H11H 109.5 . . ? C57 C56 H11I 109.5 . . ? H11H C56 H11I 109.5 . . ? C57 C56 H11J 109.5 . . ? H11H C56 H11J 109.5 . . ? H11I C56 H11J 109.5 . . ? O4 C57 C58 119.9(16) . . ? O4 C57 C56 118.6(17) . . ? C58 C57 C56 121.5(17) . . ? C57 C58 H11E 109.5 . . ? C57 C58 H11F 109.5 . . ? H11E C58 H11F 109.5 . . ? C57 C58 H11G 109.5 . . ? H11E C58 H11G 109.5 . . ? H11F C58 H11G 109.5 . . ? C60 C59 H20D 109.5 . . ? C60 C59 H20E 109.5 . . ? H20D C59 H20E 109.5 . . ? C60 C59 H20F 109.5 . . ? H20D C59 H20F 109.5 . . ? H20E C59 H20F 109.5 . . ? O5 C60 C61 106(3) . 2 ? O5 C60 C61 106(3) . . ? C61 C60 C61 0.0(17) 2 . ? O5 C60 C59 133(4) . . ? C61 C60 C59 117(4) 2 . ? C61 C60 C59 117(4) . . ? C60 C61 H20A 109.5 . . ? C60 C61 H20B 109.5 . . ? H20A C61 H20B 109.5 . . ? C60 C61 H20C 109.5 . . ? H20A C61 H20C 109.5 . . ? H20B C61 H20C 109.5 . . ? C7 O1 H1 109.5 . . ? C19 O2 H2 109.3 . . ? C13 O3 H3 109.5 . . ? C25 P1 C31 105.1(5) . . ? C25 P1 C008 107.2(4) . . ? C31 P1 C008 101.5(4) . . ? C25 P1 Au1 111.3(3) . . ? C31 P1 Au1 118.3(3) . . ? C008 P1 Au1 112.5(3) . . ? C37 P2 C008 103.0(4) . . ? C37 P2 C009 106.5(4) . . ? C008 P2 C009 104.2(4) . . ? C37 P2 Au2 113.2(3) . . ? C008 P2 Au2 116.4(3) . . ? C009 P2 Au2 112.6(3) . . ? C49 P3 C43 108.6(5) . . ? C49 P3 C009 104.3(4) . . ? C43 P3 C009 104.7(4) . . ? C49 P3 Au3 112.4(3) . . ? C43 P3 Au3 117.2(3) . . ? C009 P3 Au3 108.7(3) . . ? F5 P4 F4 90.6(5) . . ? F5 P4 F6 90.4(6) . . ? F4 P4 F6 89.6(5) . . ? F5 P4 F3 90.5(6) . . ? F4 P4 F3 91.1(5) . . ? F6 P4 F3 178.8(6) . . ? F5 P4 F2 178.1(5) . . ? F4 P4 F2 91.3(5) . . ? F6 P4 F2 89.1(6) . . ? F3 P4 F2 90.0(6) . . ? F5 P4 F1 90.2(5) . . ? F4 P4 F1 178.3(5) . . ? F6 P4 F1 89.0(4) . . ? F3 P4 F1 90.3(5) . . ? F2 P4 F1 87.9(4) . . ? C5 Cu1 C1 135.5(4) . . ? C5 Cu1 C3 111.0(4) . . ? C1 Cu1 C3 108.1(4) . . ? C5 Cu1 C6 33.2(4) . . ? C1 Cu1 C6 117.3(4) . . ? C3 Cu1 C6 134.3(4) . . ? C5 Cu1 C2 142.1(4) . . ? C1 Cu1 C2 30.5(3) . . ? C3 Cu1 C2 105.7(3) . . ? C6 Cu1 C2 110.5(3) . . ? C5 Cu1 C4 106.2(4) . . ? C1 Cu1 C4 118.3(3) . . ? C3 Cu1 C4 28.1(3) . . ? C6 Cu1 C4 115.5(3) . . ? C2 Cu1 C4 101.4(3) . . ? C5 Cu1 Au2 99.1(3) . . ? C1 Cu1 Au2 94.1(3) . . ? C3 Cu1 Au2 44.2(2) . . ? C6 Cu1 Au2 132.1(2) . . ? C2 Cu1 Au2 114.1(2) . . ? C4 Cu1 Au2 71.8(2) . . ? C5 Cu1 Au1 108.5(3) . . ? C1 Cu1 Au1 42.2(3) . . ? C3 Cu1 Au1 101.3(2) . . ? C6 Cu1 Au1 115.4(3) . . ? C2 Cu1 Au1 72.6(2) . . ? C4 Cu1 Au1 127.3(2) . . ? Au2 Cu1 Au1 64.59(3) . . ? C5 Cu1 Au3 39.2(3) . . ? C1 Cu1 Au3 133.7(3) . . ? C3 Cu1 Au3 80.6(2) . . ? C6 Cu1 Au3 72.3(2) . . ? C2 Cu1 Au3 163.9(2) . . ? C4 Cu1 Au3 91.0(2) . . ? Au2 Cu1 Au3 60.02(2) . . ? Au1 Cu1 Au3 91.74(3) . . ? C1 Au1 P1 176.7(3) . . ? C1 Au1 Au1 92.1(3) . 2_755 ? P1 Au1 Au1 90.53(6) . 2_755 ? C1 Au1 Cu1 44.9(3) . . ? P1 Au1 Cu1 132.02(7) . . ? Au1 Au1 Cu1 135.46(2) 2_755 . ? C1 Au1 Au2 89.0(3) . . ? P1 Au1 Au2 89.61(6) . . ? Au1 Au1 Au2 153.654(14) 2_755 . ? Cu1 Au1 Au2 56.18(2) . . ? C3 Au2 P2 170.8(3) . . ? C3 Au2 Cu1 48.6(3) . . ? P2 Au2 Cu1 136.11(6) . . ? C3 Au2 Au3 85.4(2) . . ? P2 Au2 Au3 90.93(6) . . ? Cu1 Au2 Au3 63.30(2) . . ? C3 Au2 Au1 100.1(3) . . ? P2 Au2 Au1 88.29(6) . . ? Cu1 Au2 Au1 59.23(3) . . ? Au3 Au2 Au1 90.591(13) . . ? C5 Au3 P3 174.5(3) . . ? C5 Au3 Au2 98.6(3) . . ? P3 Au3 Au2 81.99(6) . . ? C5 Au3 Cu1 41.9(3) . . ? P3 Au3 Cu1 138.55(6) . . ? Au2 Au3 Cu1 56.68(2) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 29.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.166 _refine_diff_density_min -2.639 _refine_diff_density_rms 0.230 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.250 -0.250 0.000 318 81 ' ' 2 0.250 0.250 0.500 318 81 ' ' 3 0.750 0.250 0.000 318 81 ' ' 4 0.750 -0.250 0.500 318 81 ' ' _platon_squeeze_details ; ; # start Validation Reply Form _vrf_PLAT366_I ; PROBLEM: Short? C(sp?)-C(sp?) Bond C1 - C2 ... 1.19 Ang. RESPONSE: This is a triple bond. ; _database_code_depnum_ccdc_archive 'CCDC 962935' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C140 H168 Au6 Cu2 O6 P6, 2(F6 P), 4(C H4 O)' _chemical_formula_sum 'C144 H184 Au6 Cu2 F12 O10 P8' _chemical_formula_weight 3859.55 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Cu Cu 0.3201 1.2651 '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' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 15.6466(4) _cell_length_b 23.6922(7) _cell_length_c 20.4620(4) _cell_angle_alpha 90.00 _cell_angle_beta 93.0240(10) _cell_angle_gamma 90.00 _cell_volume 7574.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9881 _cell_measurement_theta_min 2.41 _cell_measurement_theta_max 29.94 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.692 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3776 _exptl_absorpt_coefficient_mu 6.214 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.2411 _exptl_absorpt_correction_T_max 0.2751 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'flat graphite crystal' _diffrn_measurement_device_type 'Bruker SMART APEX II CCD' _diffrn_measurement_device '62mm x 62mm CCD camera on three-circle goniostat' _diffrn_detector_area_resol_mean 16 # 8 for binned mode _diffrn_measurement_method '\f scans and \w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 64359 _diffrn_reflns_av_R_equivalents 0.0421 _diffrn_reflns_av_sigmaI/netI 0.0689 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 25.50 _reflns_number_total 25649 _reflns_number_gt 23023 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker AXS, 2010)' _computing_cell_refinement 'SAINT (Bruker AXS, 2009)' _computing_data_reduction 'SAINT (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond v.3.2g (Brandenburg, 2011)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+36.7882P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.002(6) _refine_ls_number_reflns 25649 _refine_ls_number_parameters 1663 _refine_ls_number_restraints 111 _refine_ls_R_factor_all 0.0533 _refine_ls_R_factor_gt 0.0455 _refine_ls_wR_factor_ref 0.1257 _refine_ls_wR_factor_gt 0.1213 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.063 _refine_ls_shift/su_max 0.134 _refine_ls_shift/su_mean 0.001 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 C1 C 0.8329(8) 0.1878(6) 0.7084(6) 0.029(3) Uani 1 1 d . . . C2 C 0.7978(9) 0.2216(6) 0.7460(6) 0.031(3) Uani 1 1 d . . . C3 C 0.6911(7) -0.1426(6) 0.7659(5) 0.024(3) Uani 1 1 d . . . C4 C 0.6393(8) -0.1593(6) 0.8031(6) 0.027(3) Uani 1 1 d . . . C5 C 0.6687(7) -0.2243(6) 0.6300(5) 0.025(3) Uani 1 1 d . . . C6 C 0.5908(8) -0.2141(6) 0.6340(5) 0.030(3) Uani 1 1 d . . . C7 C 0.7668(7) 0.1296(6) 0.8754(5) 0.028(3) Uani 1 1 d . . . C8 C 0.6898(7) 0.1358(6) 0.8724(5) 0.023(2) Uani 1 1 d . . . C9 C 0.7268(8) 0.0499(5) 0.7373(6) 0.029(3) Uani 1 1 d . . . C10 C 0.6794(7) 0.0784(5) 0.6997(5) 0.021(2) Uani 1 1 d . . . C11 C 0.7217(9) -0.2961(7) 0.7952(7) 0.040(4) Uani 1 1 d . . . C12 C 0.6667(7) -0.3201(6) 0.7604(6) 0.025(3) Uani 1 1 d . . . C13 C 0.7648(8) 0.2704(6) 0.7836(5) 0.027(3) Uani 1 1 d . . . C14 C 0.7971(8) 0.3277(6) 0.7588(6) 0.031(3) Uani 1 1 d . . . C15 C 0.8964(7) 0.3233(6) 0.7570(5) 0.029(3) Uani 1 1 d . . . H15A H 0.9198 0.3556 0.7331 0.035 Uiso 1 1 calc R . . H15B H 0.9131 0.2878 0.7355 0.035 Uiso 1 1 calc R . . C16 C 0.9292(8) 0.3240(7) 0.8306(6) 0.035(3) Uani 1 1 d . . . H16A H 0.9599 0.2888 0.8431 0.043 Uiso 1 1 calc R . . H16B H 0.9670 0.3568 0.8406 0.043 Uiso 1 1 calc R . . C17 C 0.8434(8) 0.3291(7) 0.8647(6) 0.036(3) Uani 1 1 d . . . H17 H 0.8502 0.3429 0.9109 0.043 Uiso 1 1 calc R . . C18 C 0.7982(8) 0.2707(6) 0.8582(5) 0.030(3) Uani 1 1 d . . . H18A H 0.7502 0.2678 0.8877 0.036 Uiso 1 1 calc R . . H18B H 0.8389 0.2394 0.8677 0.036 Uiso 1 1 calc R . . C19 C 0.7880(9) 0.3677(7) 0.8199(6) 0.040(4) Uani 1 1 d . . . C20 C 0.7548(10) 0.3470(7) 0.6938(6) 0.039(3) Uani 1 1 d . . . H20A H 0.7789 0.3834 0.6815 0.059 Uiso 1 1 calc R . . H20B H 0.6931 0.3510 0.6983 0.059 Uiso 1 1 calc R . . H20C H 0.7653 0.3190 0.6599 0.059 Uiso 1 1 calc R . . C21 C 0.8278(10) 0.4263(7) 0.8104(7) 0.045(4) Uani 1 1 d . . . H21A H 0.7899 0.4489 0.7811 0.067 Uiso 1 1 calc R . . H21B H 0.8836 0.4221 0.7912 0.067 Uiso 1 1 calc R . . H21C H 0.8354 0.4453 0.8529 0.067 Uiso 1 1 calc R . . C22 C 0.6973(9) 0.3767(7) 0.8425(6) 0.040(3) Uani 1 1 d . . . H22A H 0.6657 0.4018 0.8117 0.060 Uiso 1 1 calc R . . H22B H 0.7002 0.3939 0.8862 0.060 Uiso 1 1 calc R . . H22C H 0.6677 0.3403 0.8441 0.060 Uiso 1 1 calc R . . C23 C 0.5736(8) -0.1673(6) 0.8515(6) 0.026(3) Uani 1 1 d . . . C24 C 0.5446(8) -0.1093(6) 0.8803(6) 0.032(3) Uani 1 1 d . . . C25 C 0.6273(9) -0.0797(7) 0.9069(6) 0.041(4) Uani 1 1 d . . . H25A H 0.6714 -0.0806 0.8739 0.049 Uiso 1 1 calc R . . H25B H 0.6156 -0.0398 0.9180 0.049 Uiso 1 1 calc R . . C26 C 0.6570(10) -0.1123(7) 0.9674(6) 0.043(4) Uani 1 1 d . . . H26A H 0.6582 -0.0881 1.0069 0.052 Uiso 1 1 calc R . . H26B H 0.7145 -0.1288 0.9628 0.052 Uiso 1 1 calc R . . C27 C 0.5878(10) -0.1586(6) 0.9702(6) 0.037(3) Uani 1 1 d . . . H27 H 0.5849 -0.1767 1.0141 0.045 Uiso 1 1 calc R . . C28 C 0.6071(9) -0.1997(6) 0.9159(6) 0.034(3) Uani 1 1 d . . . H28A H 0.5762 -0.2358 0.9209 0.040 Uiso 1 1 calc R . . H28B H 0.6693 -0.2075 0.9153 0.040 Uiso 1 1 calc R . . C29 C 0.5059(9) -0.1285(6) 0.9472(6) 0.033(3) Uani 1 1 d . . . C30 C 0.4893(9) -0.0747(7) 0.8329(6) 0.037(3) Uani 1 1 d . . . H30A H 0.4384 -0.0965 0.8187 0.055 Uiso 1 1 calc R . . H30B H 0.5219 -0.0652 0.7948 0.055 Uiso 1 1 calc R . . H30C H 0.4718 -0.0399 0.8544 0.055 Uiso 1 1 calc R . . C31 C 0.4811(10) -0.0770(7) 0.9884(6) 0.043(4) Uani 1 1 d . . . H31A H 0.4278 -0.0606 0.9696 0.064 Uiso 1 1 calc R . . H31B H 0.5268 -0.0488 0.9883 0.064 Uiso 1 1 calc R . . H31C H 0.4728 -0.0891 1.0335 0.064 Uiso 1 1 calc R . . C32 C 0.4244(8) -0.1662(7) 0.9394(7) 0.038(3) Uani 1 1 d . . . H32A H 0.3753 -0.1430 0.9243 0.057 Uiso 1 1 calc R . . H32B H 0.4129 -0.1833 0.9816 0.057 Uiso 1 1 calc R . . H32C H 0.4335 -0.1960 0.9073 0.057 Uiso 1 1 calc R . . C33 C 0.4979(8) -0.2008(6) 0.6351(6) 0.031(3) Uani 1 1 d . . . C34 C 0.4505(8) -0.2214(6) 0.5707(6) 0.032(3) Uani 1 1 d . . . C35 C 0.4975(9) -0.1954(7) 0.5156(6) 0.038(3) Uani 1 1 d . . . H35A H 0.4749 -0.2103 0.4729 0.045 Uiso 1 1 calc R . . H35B H 0.5593 -0.2043 0.5206 0.045 Uiso 1 1 calc R . . C36 C 0.4835(10) -0.1305(8) 0.5187(6) 0.045(4) Uani 1 1 d . . . H36A H 0.4559 -0.1159 0.4775 0.054 Uiso 1 1 calc R . . H36B H 0.5382 -0.1102 0.5281 0.054 Uiso 1 1 calc R . . C37 C 0.4219(8) -0.1250(6) 0.5779(7) 0.037(3) Uani 1 1 d . . . H37 H 0.3882 -0.0892 0.5792 0.044 Uiso 1 1 calc R . . C38 C 0.4792(8) -0.1378(6) 0.6398(6) 0.031(3) Uani 1 1 d . . . H38A H 0.5327 -0.1156 0.6402 0.037 Uiso 1 1 calc R . . H38B H 0.4489 -0.1292 0.6799 0.037 Uiso 1 1 calc R . . C39 C 0.3677(9) -0.1807(6) 0.5713(8) 0.041(4) Uani 1 1 d . . . C40 C 0.4351(8) -0.2823(7) 0.5663(7) 0.038(3) Uani 1 1 d . . . H40A H 0.4043 -0.2947 0.6043 0.058 Uiso 1 1 calc R . . H40B H 0.4900 -0.3022 0.5658 0.058 Uiso 1 1 calc R . . H40C H 0.4008 -0.2908 0.5261 0.058 Uiso 1 1 calc R . . C41 C 0.3151(12) -0.1835(7) 0.5050(9) 0.062(5) Uani 1 1 d . . . H41A H 0.3533 -0.1777 0.4691 0.093 Uiso 1 1 calc R . . H41B H 0.2712 -0.1539 0.5036 0.093 Uiso 1 1 calc R . . H41C H 0.2875 -0.2205 0.5003 0.093 Uiso 1 1 calc R . . C42 C 0.3078(8) -0.1896(7) 0.6259(8) 0.047(4) Uani 1 1 d . . . H42A H 0.3404 -0.1879 0.6681 0.071 Uiso 1 1 calc R . . H42B H 0.2803 -0.2266 0.6210 0.071 Uiso 1 1 calc R . . H42C H 0.2640 -0.1600 0.6242 0.071 Uiso 1 1 calc R . . C43 C 0.5955(7) 0.1397(6) 0.8672(5) 0.023(3) Uani 1 1 d . . . C44 C 0.5570(7) 0.1691(6) 0.9286(6) 0.028(3) Uani 1 1 d . . . C45 C 0.5982(8) 0.1368(7) 0.9887(6) 0.039(4) Uani 1 1 d . . . H45A H 0.5851 0.1560 1.0300 0.047 Uiso 1 1 calc R . . H45B H 0.6611 0.1346 0.9861 0.047 Uiso 1 1 calc R . . C46 C 0.5563(9) 0.0751(7) 0.9853(6) 0.038(3) Uani 1 1 d . . . H46A H 0.6000 0.0455 0.9800 0.046 Uiso 1 1 calc R . . H46B H 0.5241 0.0669 1.0245 0.046 Uiso 1 1 calc R . . C47 C 0.4966(8) 0.0807(6) 0.9239(5) 0.028(3) Uani 1 1 d . . . H47 H 0.4501 0.0518 0.9210 0.033 Uiso 1 1 calc R . . C48 C 0.5512(7) 0.0823(6) 0.8633(6) 0.027(3) Uani 1 1 d . . . H48A H 0.5937 0.0514 0.8648 0.033 Uiso 1 1 calc R . . H48B H 0.5146 0.0790 0.8225 0.033 Uiso 1 1 calc R . . C49 C 0.4638(8) 0.1412(8) 0.9271(6) 0.044(4) Uani 1 1 d . . . C50 C 0.5643(8) 0.2307(6) 0.9328(7) 0.036(3) Uani 1 1 d . . . H50A H 0.5372 0.2478 0.8933 0.053 Uiso 1 1 calc R . . H50B H 0.6249 0.2414 0.9366 0.053 Uiso 1 1 calc R . . H50C H 0.5357 0.2442 0.9713 0.053 Uiso 1 1 calc R . . C51 C 0.4143(9) 0.1571(7) 0.9874(7) 0.047(4) Uani 1 1 d . . . H51A H 0.3973 0.1968 0.9845 0.070 Uiso 1 1 calc R . . H51B H 0.4509 0.1512 1.0272 0.070 Uiso 1 1 calc R . . H51C H 0.3631 0.1334 0.9890 0.070 Uiso 1 1 calc R . . C52 C 0.4030(8) 0.1587(8) 0.8682(7) 0.046(4) Uani 1 1 d . . . H52A H 0.4300 0.1500 0.8273 0.069 Uiso 1 1 calc R . . H52B H 0.3915 0.1993 0.8705 0.069 Uiso 1 1 calc R . . H52C H 0.3491 0.1378 0.8699 0.069 Uiso 1 1 calc R . . C53 C 0.6149(7) 0.1001(5) 0.6522(6) 0.023(3) Uani 1 1 d . . . C54 C 0.5488(7) 0.0524(6) 0.6302(6) 0.028(3) Uani 1 1 d . . . C55 C 0.6002(8) 0.0020(6) 0.6057(6) 0.031(3) Uani 1 1 d . . . H55A H 0.5632 -0.0318 0.5998 0.037 Uiso 1 1 calc R . . H55B H 0.6486 -0.0072 0.6370 0.037 Uiso 1 1 calc R . . C56 C 0.6329(7) 0.0215(6) 0.5398(6) 0.029(3) Uani 1 1 d . . . H56A H 0.6962 0.0208 0.5405 0.035 Uiso 1 1 calc R . . H56B H 0.6098 -0.0025 0.5034 0.035 Uiso 1 1 calc R . . C57 C 0.5987(8) 0.0817(6) 0.5337(5) 0.027(3) Uani 1 1 d . . . H57 H 0.5969 0.0969 0.4881 0.032 Uiso 1 1 calc R . . C58 C 0.6504(7) 0.1190(6) 0.5845(5) 0.025(3) Uani 1 1 d . . . H58A H 0.6396 0.1596 0.5762 0.030 Uiso 1 1 calc R . . H58B H 0.7125 0.1116 0.5834 0.030 Uiso 1 1 calc R . . C59 C 0.5100(7) 0.0768(6) 0.5627(5) 0.024(3) Uani 1 1 d . . . C60 C 0.4866(8) 0.0377(7) 0.6819(6) 0.034(3) Uani 1 1 d . . . H60A H 0.4566 0.0719 0.6949 0.052 Uiso 1 1 calc R . . H60B H 0.5180 0.0216 0.7202 0.052 Uiso 1 1 calc R . . H60C H 0.4448 0.0101 0.6641 0.052 Uiso 1 1 calc R . . C61 C 0.4495(9) 0.0339(7) 0.5267(6) 0.040(4) Uani 1 1 d . . . H61A H 0.4788 -0.0025 0.5235 0.061 Uiso 1 1 calc R . . H61B H 0.4335 0.0479 0.4827 0.061 Uiso 1 1 calc R . . H61C H 0.3979 0.0290 0.5513 0.061 Uiso 1 1 calc R . . C62 C 0.4605(7) 0.1320(7) 0.5654(6) 0.037(4) Uani 1 1 d . . . H62A H 0.4053 0.1252 0.5845 0.056 Uiso 1 1 calc R . . H62B H 0.4509 0.1471 0.5210 0.056 Uiso 1 1 calc R . . H62C H 0.4936 0.1593 0.5924 0.056 Uiso 1 1 calc R . . C63 C 0.6077(7) -0.3602(6) 0.7232(6) 0.028(3) Uani 1 1 d . . . C64 C 0.6106(7) -0.4201(6) 0.7535(6) 0.026(3) Uani 1 1 d . . . C65 C 0.7039(8) -0.4377(6) 0.7635(5) 0.031(3) Uani 1 1 d . . . H65A H 0.7092 -0.4733 0.7887 0.037 Uiso 1 1 calc R . . H65B H 0.7379 -0.4081 0.7869 0.037 Uiso 1 1 calc R . . C66 C 0.7340(8) -0.4459(7) 0.6933(6) 0.035(3) Uani 1 1 d . . . H66A H 0.7803 -0.4190 0.6839 0.043 Uiso 1 1 calc R . . H66B H 0.7545 -0.4849 0.6866 0.043 Uiso 1 1 calc R . . C67 C 0.6529(9) -0.4338(7) 0.6507(6) 0.038(3) Uani 1 1 d . . . H67 H 0.6539 -0.4497 0.6055 0.046 Uiso 1 1 calc R . . C68 C 0.6368(8) -0.3693(6) 0.6524(5) 0.029(3) Uani 1 1 d . . . H68A H 0.5916 -0.3580 0.6194 0.035 Uiso 1 1 calc R . . H68B H 0.6898 -0.3479 0.6449 0.035 Uiso 1 1 calc R . . C69 C 0.5813(8) -0.4585(6) 0.6915(6) 0.031(3) Uani 1 1 d . . . C70 C 0.5606(9) -0.4271(6) 0.8148(7) 0.041(4) Uani 1 1 d . . . H70A H 0.5013 -0.4150 0.8056 0.062 Uiso 1 1 calc R . . H70B H 0.5868 -0.4040 0.8501 0.062 Uiso 1 1 calc R . . H70C H 0.5615 -0.4668 0.8281 0.062 Uiso 1 1 calc R . . C71 C 0.5906(10) -0.5207(7) 0.7042(7) 0.047(4) Uani 1 1 d . . . H71A H 0.6483 -0.5286 0.7229 0.071 Uiso 1 1 calc R . . H71B H 0.5813 -0.5414 0.6629 0.071 Uiso 1 1 calc R . . H71C H 0.5482 -0.5327 0.7350 0.071 Uiso 1 1 calc R . . C72 C 0.4919(9) -0.4488(7) 0.6625(7) 0.042(4) Uani 1 1 d . . . H72A H 0.4834 -0.4085 0.6538 0.063 Uiso 1 1 calc R . . H72B H 0.4503 -0.4618 0.6934 0.063 Uiso 1 1 calc R . . H72C H 0.4839 -0.4700 0.6215 0.063 Uiso 1 1 calc R . . C73 C 1.0544(7) 0.1043(5) 0.5403(6) 0.024(3) Uani 1 1 d . . . C74 C 1.0703(7) 0.1074(6) 0.4740(6) 0.027(3) Uani 1 1 d . . . H74 H 1.0262 0.1012 0.4411 0.033 Uiso 1 1 calc R . . C75 C 1.1534(8) 0.1200(6) 0.4580(6) 0.034(3) Uani 1 1 d . . . H75 H 1.1640 0.1258 0.4132 0.041 Uiso 1 1 calc R . . C76 C 1.2190(7) 0.1244(7) 0.5017(6) 0.037(4) Uani 1 1 d . . . H76 H 1.2751 0.1305 0.4875 0.044 Uiso 1 1 calc R . . C77 C 1.2054(8) 0.1199(8) 0.5693(7) 0.047(4) Uani 1 1 d . . . H77 H 1.2513 0.1240 0.6012 0.057 Uiso 1 1 calc R . . C78 C 1.1215(7) 0.1092(6) 0.5878(6) 0.029(3) Uani 1 1 d . . . H78 H 1.1105 0.1053 0.6327 0.034 Uiso 1 1 calc R . . C79 C 0.8760(7) 0.0898(6) 0.4985(6) 0.025(3) Uani 1 1 d . . . C80 C 0.8510(10) 0.0409(7) 0.4619(7) 0.043(4) Uani 1 1 d . . . H80 H 0.8766 0.0051 0.4708 0.052 Uiso 1 1 calc R . . C81 C 0.7864(9) 0.0479(7) 0.4117(7) 0.041(4) Uani 1 1 d . . . H81 H 0.7692 0.0161 0.3858 0.049 Uiso 1 1 calc R . . C82 C 0.7471(9) 0.0994(8) 0.3987(6) 0.046(4) Uani 1 1 d . . . H82 H 0.7021 0.1026 0.3658 0.055 Uiso 1 1 calc R . . C83 C 0.7750(8) 0.1469(6) 0.4349(6) 0.034(3) Uani 1 1 d . . . H83 H 0.7502 0.1828 0.4258 0.041 Uiso 1 1 calc R . . C84 C 0.8390(9) 0.1410(7) 0.4842(6) 0.036(3) Uani 1 1 d . . . H84 H 0.8575 0.1733 0.5085 0.043 Uiso 1 1 calc R . . C85 C 0.8378(8) -0.1041(5) 0.5460(5) 0.025(3) Uani 1 1 d . . . C86 C 0.7511(8) -0.1095(7) 0.5330(6) 0.035(3) Uani 1 1 d . . . H86 H 0.7122 -0.1068 0.5670 0.041 Uiso 1 1 calc R . . C87 C 0.7220(10) -0.1193(9) 0.4678(8) 0.057(5) Uani 1 1 d . . . H87 H 0.6625 -0.1240 0.4579 0.069 Uiso 1 1 calc R . . C88 C 0.7772(9) -0.1224(8) 0.4187(7) 0.048(4) Uani 1 1 d . . . H88 H 0.7560 -0.1278 0.3747 0.058 Uiso 1 1 calc R . . C89 C 0.8635(9) -0.1177(7) 0.4328(6) 0.041(3) Uani 1 1 d . . . H89 H 0.9025 -0.1208 0.3989 0.049 Uiso 1 1 calc R . . C90 C 0.8938(7) -0.1083(6) 0.4966(5) 0.029(3) Uani 1 1 d . . . H90 H 0.9535 -0.1047 0.5064 0.035 Uiso 1 1 calc R . . C91 C 0.9841(7) -0.2302(6) 0.5495(6) 0.026(3) Uani 1 1 d . . . C92 C 1.0616(8) -0.2093(7) 0.5356(6) 0.036(3) Uani 1 1 d . . . H92 H 1.0982 -0.1947 0.5702 0.044 Uiso 1 1 calc R . . C93 C 1.0899(9) -0.2086(8) 0.4704(7) 0.045(4) Uani 1 1 d . . . H93 H 1.1444 -0.1941 0.4607 0.054 Uiso 1 1 calc R . . C94 C 1.0342(10) -0.2298(7) 0.4223(7) 0.046(4) Uani 1 1 d . . . H94 H 1.0519 -0.2302 0.3786 0.055 Uiso 1 1 calc R . . C95 C 0.9555(9) -0.2503(7) 0.4336(6) 0.041(4) Uani 1 1 d . . . H95 H 0.9197 -0.2640 0.3981 0.049 Uiso 1 1 calc R . . C96 C 0.9263(8) -0.2514(6) 0.4976(6) 0.031(3) Uani 1 1 d . . . H96 H 0.8711 -0.2655 0.5063 0.038 Uiso 1 1 calc R . . C97 C 0.9804(9) -0.2945(6) 0.6720(6) 0.032(3) Uani 1 1 d . . . C98 C 0.9227(10) -0.3271(7) 0.7046(6) 0.040(4) Uani 1 1 d . . . H98 H 0.8646 -0.3155 0.7053 0.048 Uiso 1 1 calc R . . C99 C 0.9474(10) -0.3746(7) 0.7350(6) 0.043(4) Uani 1 1 d . . . H99 H 0.9067 -0.3966 0.7566 0.051 Uiso 1 1 calc R . . C100 C 1.0352(10) -0.3927(8) 0.7354(7) 0.050(4) Uani 1 1 d . . . H100 H 1.0538 -0.4258 0.7581 0.060 Uiso 1 1 calc R . . C101 C 1.0915(10) -0.3603(9) 0.7018(7) 0.055(5) Uani 1 1 d . . . H101 H 1.1492 -0.3723 0.6994 0.066 Uiso 1 1 calc R . . C102 C 1.0657(10) -0.3111(8) 0.6719(7) 0.052(5) Uani 1 1 d . . . H102 H 1.1060 -0.2883 0.6510 0.062 Uiso 1 1 calc R . . C103 C 1.0862(8) 0.1391(6) 0.8050(5) 0.030(3) Uani 1 1 d . . . C104 C 1.0467(7) 0.1893(7) 0.7875(6) 0.034(3) Uani 1 1 d . . . H104 H 0.9900 0.1966 0.7997 0.040 Uiso 1 1 calc R . . C105 C 1.0903(9) 0.2298(7) 0.7515(6) 0.042(4) Uani 1 1 d . . . H105 H 1.0628 0.2642 0.7394 0.050 Uiso 1 1 calc R . . C106 C 1.1718(10) 0.2198(7) 0.7339(6) 0.044(4) Uani 1 1 d . . . H106 H 1.2015 0.2478 0.7107 0.053 Uiso 1 1 calc R . . C107 C 1.2114(8) 0.1686(7) 0.7499(6) 0.037(3) Uani 1 1 d . . . H107 H 1.2674 0.1614 0.7361 0.045 Uiso 1 1 calc R . . C108 C 1.1706(8) 0.1283(6) 0.7855(6) 0.031(3) Uani 1 1 d . . . H108 H 1.1984 0.0937 0.7968 0.037 Uiso 1 1 calc R . . C109 C 1.0979(8) 0.0787(6) 0.9279(5) 0.030(3) Uani 1 1 d . . . C110 C 1.1727(8) 0.0476(7) 0.9279(6) 0.035(3) Uani 1 1 d . . . H110 H 1.1885 0.0292 0.8891 0.042 Uiso 1 1 calc R . . C111 C 1.2243(8) 0.0434(8) 0.9844(7) 0.045(4) Uani 1 1 d . . . H111 H 1.2754 0.0218 0.9850 0.054 Uiso 1 1 calc R . . C112 C 1.2005(10) 0.0714(8) 1.0409(7) 0.049(4) Uani 1 1 d . . . H112 H 1.2372 0.0704 1.0793 0.059 Uiso 1 1 calc R . . C113 C 1.1246(11) 0.1002(7) 1.0410(7) 0.049(4) Uani 1 1 d . . . H113 H 1.1080 0.1181 1.0799 0.058 Uiso 1 1 calc R . . C114 C 1.0725(9) 0.1032(6) 0.9852(6) 0.036(3) Uani 1 1 d . . . H114 H 1.0190 0.1221 0.9858 0.043 Uiso 1 1 calc R . . C115 C 0.9060(8) -0.0199(6) 0.9464(5) 0.030(3) Uani 1 1 d . . . C116 C 0.8303(8) 0.0018(6) 0.9694(6) 0.033(3) Uani 1 1 d . . . H116 H 0.7819 0.0079 0.9403 0.039 Uiso 1 1 calc R . . C117 C 0.8266(13) 0.0143(8) 1.0354(7) 0.059(5) Uani 1 1 d . . . H117 H 0.7749 0.0288 1.0511 0.070 Uiso 1 1 calc R . . C118 C 0.8946(11) 0.0065(8) 1.0781(6) 0.048(4) Uani 1 1 d . . . H118 H 0.8910 0.0151 1.1232 0.058 Uiso 1 1 calc R . . C119 C 0.9689(13) -0.0143(7) 1.0548(6) 0.054(5) Uani 1 1 d . . . H119 H 1.0166 -0.0203 1.0846 0.065 Uiso 1 1 calc R . . C120 C 0.9768(10) -0.0266(6) 0.9901(6) 0.038(3) Uani 1 1 d . . . H120 H 1.0298 -0.0395 0.9751 0.046 Uiso 1 1 calc R . . C121 C 0.8784(9) -0.2113(6) 0.9973(6) 0.033(3) Uani 1 1 d . . . C122 C 0.8894(10) -0.1634(7) 1.0336(7) 0.045(4) Uani 1 1 d . . . H122 H 0.9252 -0.1347 1.0176 0.054 Uiso 1 1 calc R . . C123 C 0.8519(11) -0.1538(7) 1.0923(7) 0.049(4) Uani 1 1 d . . . H123 H 0.8588 -0.1190 1.1150 0.058 Uiso 1 1 calc R . . C124 C 0.8043(9) -0.1968(8) 1.1162(6) 0.045(4) Uani 1 1 d . . . H124 H 0.7777 -0.1920 1.1565 0.054 Uiso 1 1 calc R . . C125 C 0.7944(9) -0.2467(9) 1.0829(7) 0.053(5) Uani 1 1 d . . . H125 H 0.7628 -0.2765 1.1012 0.064 Uiso 1 1 calc R . . C126 C 0.8303(9) -0.2543(7) 1.0223(7) 0.045(4) Uani 1 1 d . . . H126 H 0.8217 -0.2886 0.9988 0.054 Uiso 1 1 calc R . . C127 C 1.0147(7) -0.2649(6) 0.9290(6) 0.027(3) Uani 1 1 d . . . C128 C 1.0712(7) -0.2587(6) 0.9812(5) 0.030(3) Uani 1 1 d . . . H128 H 1.0599 -0.2319 1.0141 0.035 Uiso 1 1 calc R . . C129 C 1.1462(9) -0.2916(7) 0.9873(6) 0.035(3) Uani 1 1 d . . . H129 H 1.1847 -0.2876 1.0245 0.042 Uiso 1 1 calc R . . C130 C 1.1633(9) -0.3303(6) 0.9379(7) 0.037(3) Uani 1 1 d . . . H130 H 1.2154 -0.3509 0.9402 0.044 Uiso 1 1 calc R . . C131 C 1.1063(9) -0.3383(7) 0.8875(7) 0.048(4) Uani 1 1 d . . . H131 H 1.1158 -0.3668 0.8561 0.058 Uiso 1 1 calc R . . C132 C 1.0318(8) -0.3040(7) 0.8811(6) 0.035(3) Uani 1 1 d . . . H132 H 0.9935 -0.3079 0.8438 0.042 Uiso 1 1 calc R . . C133 C 0.9615(7) 0.0108(6) 0.5899(6) 0.025(3) Uani 1 1 d . . . H13A H 0.9662 -0.0116 0.5494 0.030 Uiso 1 1 calc R . . H13B H 1.0146 0.0052 0.6176 0.030 Uiso 1 1 calc R . . C134 C 0.8841(7) -0.0100(6) 0.6269(5) 0.024(3) Uani 1 1 d . . . H13C H 0.8314 0.0064 0.6058 0.029 Uiso 1 1 calc R . . H13D H 0.8895 0.0045 0.6723 0.029 Uiso 1 1 calc R . . C135 C 0.9822(6) -0.1129(6) 0.6461(5) 0.022(2) Uani 1 1 d . . . H13E H 1.0116 -0.1122 0.6044 0.026 Uiso 1 1 calc R . . H13F H 1.0126 -0.0861 0.6763 0.026 Uiso 1 1 calc R . . C136 C 0.9918(8) -0.1727(6) 0.6756(6) 0.033(3) Uani 1 1 d . . . H13G H 0.9689 -0.1721 0.7198 0.040 Uiso 1 1 calc R . . H13H H 1.0536 -0.1814 0.6811 0.040 Uiso 1 1 calc R . . C137 C 1.0391(8) 0.0232(6) 0.8035(5) 0.028(3) Uani 1 1 d . . . H13I H 1.0022 0.0277 0.7631 0.034 Uiso 1 1 calc R . . H13J H 1.0989 0.0201 0.7903 0.034 Uiso 1 1 calc R . . C138 C 1.0153(7) -0.0325(6) 0.8358(5) 0.026(3) Uani 1 1 d . . . H13K H 1.0546 -0.0380 0.8748 0.031 Uiso 1 1 calc R . . H13L H 1.0265 -0.0634 0.8048 0.031 Uiso 1 1 calc R . . C139 C 0.8861(7) -0.1160(6) 0.8637(5) 0.027(3) Uani 1 1 d . . . H13M H 0.8355 -0.1224 0.8898 0.033 Uiso 1 1 calc R . . H13N H 0.8709 -0.1288 0.8186 0.033 Uiso 1 1 calc R . . C140 C 0.9595(8) -0.1538(6) 0.8920(6) 0.031(3) Uani 1 1 d . . . H14A H 0.9886 -0.1346 0.9300 0.038 Uiso 1 1 calc R . . H14B H 1.0019 -0.1593 0.8584 0.038 Uiso 1 1 calc R . . C141 C 0.3666(9) 0.6886(8) 0.8278(9) 0.054(4) Uani 1 1 d . . . H14C H 0.3400 0.7076 0.8641 0.081 Uiso 1 1 calc R . . H14D H 0.3492 0.6488 0.8266 0.081 Uiso 1 1 calc R . . H14E H 0.3481 0.7068 0.7864 0.081 Uiso 1 1 calc R . . O1 O 0.6736(5) 0.2660(4) 0.7814(4) 0.030(2) Uani 1 1 d . . . H1O H 0.6526 0.2881 0.7520 0.045 Uiso 1 1 d R . . O2 O 0.5028(6) -0.1974(4) 0.8227(4) 0.035(2) Uani 1 1 d . . . H2O H 0.5044 -0.1970 0.7822 0.053 Uiso 1 1 d R . . O3 O 0.4692(5) -0.2292(4) 0.6935(4) 0.0293(19) Uani 1 1 d . . . H3O H 0.4525 -0.2623 0.6833 0.044 Uiso 1 1 d R . . O4 O 0.5730(5) 0.1718(4) 0.8082(4) 0.031(2) Uani 1 1 d . . . H4O H 0.5861 0.2062 0.8148 0.046 Uiso 1 1 d R . . O5 O 0.5744(5) 0.1477(4) 0.6797(4) 0.029(2) Uani 1 1 d . . . H5O H 0.5574 0.1390 0.7171 0.044 Uiso 1 1 d R . . O6 O 0.5225(5) -0.3361(4) 0.7202(4) 0.0262(19) Uani 1 1 d . . . H6O H 0.5008 -0.3400 0.7571 0.039 Uiso 1 1 d R . . O7 O 0.4539(6) 0.6920(5) 0.8365(5) 0.041(2) Uani 1 1 d . . . H7 H 0.4695 0.7256 0.8319 0.062 Uiso 1 1 calc R . . F1 F 0.1855(6) 0.9083(5) 0.6934(5) 0.063(3) Uani 1 1 d . . . F2 F 0.1474(6) 0.9988(5) 0.6864(4) 0.060(3) Uani 1 1 d . . . F3 F 0.2140(6) 0.9647(5) 0.7799(4) 0.061(3) Uani 1 1 d . . . F4 F 0.3206(6) 0.9334(6) 0.7202(6) 0.081(4) Uani 1 1 d . . . F5 F 0.2800(8) 1.0258(6) 0.7154(7) 0.093(4) Uani 1 1 d . . . F6 F 0.2563(8) 0.9661(6) 0.6283(5) 0.092(4) Uani 1 1 d . . . P1 P 0.95022(19) 0.08557(15) 0.56878(14) 0.0245(7) Uani 1 1 d . . . P2 P 0.87197(19) -0.08659(15) 0.62977(13) 0.0228(7) Uani 1 1 d . . . P3 P 0.93945(18) -0.23059(16) 0.62923(14) 0.0252(7) Uani 1 1 d . . . P4 P 1.03024(19) 0.08811(15) 0.85311(14) 0.0248(7) Uani 1 1 d . . . P5 P 0.90634(19) -0.04069(15) 0.86139(14) 0.0243(7) Uani 1 1 d . . . P6 P 0.92032(19) -0.22242(16) 0.91771(14) 0.0259(7) Uani 1 1 d . . . P7 P 0.2349(3) 0.9660(2) 0.7034(2) 0.0473(10) Uani 1 1 d . . . Cu1 Cu 0.76180(9) 0.13374(7) 0.76538(6) 0.0254(3) Uani 1 1 d . . . Cu2 Cu 0.67457(9) -0.22932(7) 0.73590(7) 0.0263(3) Uani 1 1 d . . . Au1 Au 0.89513(3) 0.13986(2) 0.64815(2) 0.02471(11) Uani 1 1 d . . . Au2 Au 0.89156(3) 0.11109(2) 0.86815(2) 0.02452(11) Uani 1 1 d . . . Au3 Au 0.80834(3) 0.00549(2) 0.79493(2) 0.02367(11) Uani 1 1 d . . . Au4 Au 0.77617(3) -0.11425(2) 0.70331(2) 0.02395(11) Uani 1 1 d . . . Au5 Au 0.79459(3) -0.22651(2) 0.62796(2) 0.02522(11) Uani 1 1 d . . . Au6 Au 0.81592(3) -0.26084(2) 0.84992(2) 0.02810(12) Uani 1 1 d . . . P8 P 1.1541(7) -0.5509(4) 0.7447(4) 0.059(4) Uani 0.408(8) 1 d PD A 1 F11 F 1.1338(13) -0.6145(7) 0.7319(8) 0.061(4) Uani 0.408(8) 1 d PD A 1 F9 F 1.1011(10) -0.5344(8) 0.6812(7) 0.065(7) Uani 0.408(8) 1 d PD A 1 F10 F 1.0709(11) -0.5484(12) 0.7844(8) 0.077(9) Uani 0.408(8) 1 d PD A 1 F7 F 1.2067(13) -0.5667(8) 0.8097(7) 0.084(11) Uani 0.408(8) 1 d PD A 1 F8 F 1.2368(11) -0.5560(8) 0.7062(7) 0.061(4) Uani 0.408(8) 1 d PD A 1 F12 F 1.1751(14) -0.4871(7) 0.7567(8) 0.061(4) Uani 0.408(8) 1 d PD A 1 P9 P 1.2875(4) -0.4916(4) 0.7892(3) 0.068(3) Uani 0.592(8) 1 d PD A 2 F17 F 1.3005(11) -0.4517(9) 0.8509(8) 0.101(4) Uani 0.592(8) 1 d PD A 2 F18 F 1.3836(10) -0.5113(8) 0.8003(7) 0.101(4) Uani 0.592(8) 1 d PD A 2 F19 F 1.3174(10) -0.4394(8) 0.7491(10) 0.101(4) Uani 0.592(8) 1 d PD A 2 F20 F 1.2593(11) -0.5418(9) 0.8357(10) 0.101(4) Uani 0.592(8) 1 d PD A 2 F21 F 1.2802(11) -0.5297(9) 0.7261(8) 0.101(4) Uani 0.592(8) 1 d PD A 2 F22 F 1.1917(10) -0.4737(8) 0.7797(8) 0.101(4) Uani 0.592(8) 1 d PD A 2 O8 O 0.8594(6) 0.3892(7) 0.0558(5) 0.061(3) Uani 1 1 d . . . H8 H 0.8583 0.4042 0.0929 0.091 Uiso 1 1 calc R . . O9 O 0.5881(8) 0.2631(7) 0.6623(7) 0.078(3) Uani 1 1 d D . . H9 H 0.5869 0.2277 0.6608 0.116 Uiso 1 1 calc R . . C142 C 0.7816(10) 0.3934(10) 0.0249(9) 0.067(5) Uani 1 1 d . . . H1 H 0.7418 0.4110 0.0541 0.100 Uiso 1 1 calc R . . H2 H 0.7609 0.3556 0.0126 0.100 Uiso 1 1 calc R . . H3 H 0.7856 0.4165 -0.0145 0.100 Uiso 1 1 calc R . . C143 C 0.4998(10) 0.2852(10) 0.6749(10) 0.078(3) Uani 1 1 d DU . . H14F H 0.4879 0.2790 0.7208 0.116 Uiso 1 1 calc R . . H14G H 0.4572 0.2652 0.6467 0.116 Uiso 1 1 calc R . . H14H H 0.4972 0.3257 0.6651 0.116 Uiso 1 1 calc R . . O10 O 0.8490(8) 0.3463(6) 0.1845(6) 0.060(3) Uani 1 1 d . . . H10 H 0.8197 0.3758 0.1793 0.089 Uiso 1 1 calc R . . C144 C 0.7948(15) 0.3002(10) 0.1916(10) 0.081(7) Uani 1 1 d . . . H14I H 0.7947 0.2895 0.2379 0.122 Uiso 1 1 calc R . . H14J H 0.8149 0.2683 0.1661 0.122 Uiso 1 1 calc R . . H14K H 0.7365 0.3103 0.1758 0.122 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 C1 0.031(6) 0.029(8) 0.027(6) -0.001(6) -0.006(5) -0.007(6) C2 0.043(7) 0.024(8) 0.026(6) 0.015(6) -0.002(5) 0.008(6) C3 0.017(5) 0.039(8) 0.017(5) 0.002(5) -0.002(4) -0.004(5) C4 0.027(6) 0.028(8) 0.025(6) -0.002(5) 0.000(5) 0.007(5) C5 0.018(5) 0.039(8) 0.019(5) 0.000(6) 0.002(4) 0.003(6) C6 0.046(8) 0.036(8) 0.007(5) -0.005(5) -0.009(5) -0.006(6) C7 0.026(6) 0.036(8) 0.022(5) 0.004(5) 0.007(5) 0.002(5) C8 0.025(6) 0.026(7) 0.019(5) -0.002(5) -0.001(4) 0.006(5) C9 0.037(7) 0.012(6) 0.041(7) 0.000(6) 0.019(6) -0.001(5) C10 0.023(6) 0.025(7) 0.015(5) 0.002(5) -0.004(4) 0.000(5) C11 0.043(8) 0.042(9) 0.038(7) 0.019(7) 0.023(7) 0.008(7) C12 0.012(5) 0.036(8) 0.025(6) -0.009(5) -0.011(4) 0.000(5) C13 0.043(7) 0.025(7) 0.012(5) -0.006(5) -0.002(5) 0.006(6) C14 0.036(7) 0.028(8) 0.028(6) -0.003(6) 0.000(5) 0.010(6) C15 0.025(6) 0.041(9) 0.022(6) 0.003(6) -0.005(5) -0.002(6) C16 0.034(7) 0.036(9) 0.034(7) 0.010(6) -0.019(6) 0.005(6) C17 0.032(7) 0.050(10) 0.026(6) -0.009(6) -0.007(5) 0.018(7) C18 0.047(7) 0.032(8) 0.010(5) -0.003(5) -0.007(5) 0.007(6) C19 0.055(9) 0.037(9) 0.026(6) -0.006(6) -0.021(6) 0.014(7) C20 0.054(9) 0.034(9) 0.028(6) -0.002(6) -0.016(6) -0.001(7) C21 0.058(9) 0.030(9) 0.044(8) -0.005(7) -0.011(7) 0.005(7) C22 0.048(8) 0.037(9) 0.034(6) -0.004(6) -0.002(6) 0.015(7) C23 0.032(6) 0.023(7) 0.023(6) 0.004(5) 0.004(5) -0.001(5) C24 0.032(6) 0.031(8) 0.035(6) 0.000(6) 0.015(5) 0.007(6) C25 0.041(7) 0.051(10) 0.031(7) -0.003(7) 0.019(6) -0.007(7) C26 0.057(9) 0.041(9) 0.031(6) -0.014(7) -0.005(6) 0.002(8) C27 0.062(9) 0.030(8) 0.021(6) 0.008(6) 0.008(6) -0.003(7) C28 0.042(8) 0.033(8) 0.026(6) 0.004(6) 0.007(5) -0.004(6) C29 0.051(8) 0.025(8) 0.024(6) 0.005(5) 0.006(6) 0.002(6) C30 0.047(8) 0.041(9) 0.024(6) -0.002(6) 0.015(6) 0.007(7) C31 0.058(9) 0.043(10) 0.030(7) 0.001(6) 0.027(7) 0.012(7) C32 0.033(7) 0.049(10) 0.034(7) 0.007(7) 0.014(6) 0.005(7) C33 0.034(7) 0.024(7) 0.036(7) 0.008(6) 0.010(5) -0.004(6) C34 0.029(6) 0.036(8) 0.029(6) -0.003(6) -0.021(5) 0.004(6) C35 0.040(7) 0.046(10) 0.026(6) -0.001(6) -0.010(6) 0.016(7) C36 0.051(9) 0.064(12) 0.017(6) 0.003(6) -0.018(6) 0.000(8) C37 0.033(7) 0.033(9) 0.045(7) 0.001(6) -0.004(6) 0.011(6) C38 0.029(6) 0.029(8) 0.034(6) -0.007(6) 0.000(5) -0.005(6) C39 0.036(7) 0.023(8) 0.063(9) -0.014(7) -0.008(7) 0.008(6) C40 0.015(6) 0.047(10) 0.052(8) -0.017(7) -0.010(5) 0.005(6) C41 0.069(11) 0.031(10) 0.082(12) -0.023(9) -0.033(10) 0.019(8) C42 0.019(6) 0.046(10) 0.075(10) -0.014(8) -0.004(6) 0.013(6) C43 0.021(5) 0.033(7) 0.016(5) -0.010(5) 0.002(4) 0.000(5) C44 0.018(6) 0.047(9) 0.022(5) -0.003(6) 0.010(5) 0.005(6) C45 0.036(7) 0.066(11) 0.017(5) -0.009(6) 0.008(5) 0.004(7) C46 0.038(7) 0.045(10) 0.033(7) 0.004(6) 0.006(6) 0.004(7) C47 0.028(6) 0.036(8) 0.019(5) -0.005(5) -0.003(5) -0.001(6) C48 0.026(6) 0.030(8) 0.027(6) -0.002(5) -0.002(5) 0.007(5) C49 0.028(7) 0.067(11) 0.038(7) -0.024(8) 0.011(6) -0.012(7) C50 0.028(6) 0.038(9) 0.042(7) -0.010(7) 0.010(6) 0.002(6) C51 0.033(7) 0.061(11) 0.049(8) -0.022(8) 0.029(6) -0.010(7) C52 0.025(7) 0.057(11) 0.055(9) -0.003(8) 0.001(6) 0.009(7) C53 0.023(6) 0.020(7) 0.026(6) 0.002(5) -0.002(5) -0.001(5) C54 0.020(6) 0.035(8) 0.027(6) 0.004(6) -0.001(5) -0.005(5) C55 0.028(6) 0.027(8) 0.035(6) 0.008(6) -0.008(5) -0.009(6) C56 0.020(6) 0.041(9) 0.027(6) 0.001(6) -0.001(5) -0.001(5) C57 0.043(7) 0.027(7) 0.009(5) 0.000(5) -0.002(5) -0.011(6) C58 0.020(5) 0.037(8) 0.018(5) 0.012(5) 0.002(4) 0.007(5) C59 0.023(6) 0.037(8) 0.011(5) 0.002(5) -0.003(4) 0.002(5) C60 0.030(7) 0.050(10) 0.023(6) 0.008(6) -0.001(5) -0.011(6) C61 0.038(7) 0.053(10) 0.030(6) 0.010(7) -0.005(6) -0.005(7) C62 0.014(5) 0.072(12) 0.025(6) 0.012(7) -0.002(4) 0.000(6) C63 0.017(5) 0.032(8) 0.034(6) -0.008(6) -0.009(5) 0.000(6) C64 0.024(6) 0.025(7) 0.028(6) -0.008(5) -0.015(5) 0.001(5) C65 0.036(7) 0.038(8) 0.019(6) 0.001(5) -0.011(5) 0.004(6) C66 0.029(7) 0.050(10) 0.026(6) -0.005(6) -0.009(5) 0.014(6) C67 0.047(8) 0.045(9) 0.022(6) 0.000(6) -0.010(6) 0.003(7) C68 0.029(6) 0.036(8) 0.021(5) -0.006(5) -0.008(5) 0.010(6) C69 0.036(7) 0.028(8) 0.027(6) -0.003(6) -0.011(5) -0.001(6) C70 0.044(8) 0.026(8) 0.054(9) 0.018(7) 0.011(7) 0.011(6) C71 0.054(9) 0.045(10) 0.041(8) -0.005(7) -0.004(7) -0.006(8) C72 0.047(8) 0.028(8) 0.049(8) -0.010(7) -0.015(7) 0.002(7) C73 0.015(5) 0.025(7) 0.032(6) 0.000(5) 0.007(4) 0.000(5) C74 0.018(5) 0.035(8) 0.029(6) 0.005(6) 0.001(4) 0.006(5) C75 0.034(7) 0.043(9) 0.027(6) 0.009(6) 0.010(5) 0.005(6) C76 0.015(5) 0.061(11) 0.035(7) 0.002(7) 0.006(5) 0.006(6) C77 0.012(6) 0.073(13) 0.058(9) 0.005(9) 0.003(6) 0.004(7) C78 0.013(5) 0.045(9) 0.028(6) 0.009(6) 0.000(4) 0.004(6) C79 0.024(6) 0.026(7) 0.025(6) 0.004(5) 0.000(5) -0.003(5) C80 0.050(9) 0.040(10) 0.040(7) 0.002(7) 0.012(7) 0.002(7) C81 0.031(7) 0.049(10) 0.042(8) -0.002(7) -0.001(6) -0.004(7) C82 0.030(7) 0.087(14) 0.022(6) 0.022(7) 0.005(5) -0.011(8) C83 0.022(6) 0.035(9) 0.045(7) 0.008(7) -0.001(5) 0.007(6) C84 0.042(7) 0.038(9) 0.029(6) -0.007(6) 0.006(5) 0.007(7) C85 0.040(7) 0.018(7) 0.017(5) -0.001(5) -0.005(5) 0.009(5) C86 0.039(7) 0.039(9) 0.025(6) -0.008(6) -0.003(5) 0.005(7) C87 0.044(8) 0.067(13) 0.056(9) -0.011(9) -0.033(7) 0.007(9) C88 0.046(8) 0.068(12) 0.028(6) -0.010(7) -0.003(6) 0.013(8) C89 0.055(9) 0.046(10) 0.022(6) -0.008(6) 0.005(6) 0.008(8) C90 0.025(6) 0.043(9) 0.020(5) -0.006(6) 0.002(4) -0.007(6) C91 0.016(5) 0.027(7) 0.034(6) 0.001(6) 0.005(5) 0.004(5) C92 0.023(6) 0.048(10) 0.039(7) 0.002(7) 0.012(5) 0.011(6) C93 0.030(7) 0.064(12) 0.042(8) 0.010(8) 0.008(6) 0.011(7) C94 0.060(9) 0.041(10) 0.037(7) 0.002(7) 0.018(7) 0.024(8) C95 0.049(8) 0.045(10) 0.029(7) -0.009(7) -0.005(6) 0.003(7) C96 0.022(6) 0.039(9) 0.033(6) 0.009(6) -0.003(5) 0.005(6) C97 0.039(7) 0.024(7) 0.034(7) 0.001(6) -0.005(6) 0.013(6) C98 0.051(8) 0.055(10) 0.015(5) 0.001(6) -0.008(6) 0.018(8) C99 0.056(9) 0.050(11) 0.021(6) 0.007(6) -0.025(6) -0.007(7) C100 0.065(10) 0.053(11) 0.033(7) -0.002(7) 0.007(7) 0.025(9) C101 0.053(9) 0.081(13) 0.034(7) 0.004(8) 0.017(7) 0.046(10) C102 0.049(9) 0.072(13) 0.038(8) 0.009(8) 0.025(7) 0.025(9) C103 0.039(7) 0.039(8) 0.014(5) -0.002(6) 0.007(5) -0.007(6) C104 0.010(5) 0.054(10) 0.037(7) 0.007(7) 0.000(5) 0.007(6) C105 0.050(8) 0.050(10) 0.025(6) 0.011(7) 0.004(6) 0.016(7) C106 0.051(9) 0.053(11) 0.029(7) 0.002(7) 0.013(6) 0.001(8) C107 0.026(6) 0.056(10) 0.030(6) -0.010(7) 0.002(5) -0.003(7) C108 0.033(7) 0.027(8) 0.032(6) 0.003(6) 0.002(5) 0.001(6) C109 0.033(7) 0.040(9) 0.018(5) 0.002(6) -0.005(5) 0.011(6) C110 0.033(7) 0.044(9) 0.026(6) 0.006(6) -0.004(5) 0.009(6) C111 0.025(7) 0.071(12) 0.039(7) 0.023(8) -0.007(6) 0.009(7) C112 0.056(10) 0.063(12) 0.026(7) 0.006(7) -0.020(6) -0.008(9) C113 0.064(10) 0.048(11) 0.033(7) 0.000(7) -0.008(7) 0.008(8) C114 0.046(8) 0.033(9) 0.029(6) 0.001(6) 0.003(6) -0.003(7) C115 0.039(7) 0.038(8) 0.012(5) 0.006(5) 0.001(5) 0.003(6) C116 0.041(7) 0.032(8) 0.026(6) 0.001(6) 0.007(5) 0.002(6) C117 0.093(13) 0.048(11) 0.038(8) -0.018(8) 0.026(9) -0.008(10) C118 0.080(11) 0.051(10) 0.013(5) -0.004(7) 0.000(7) -0.021(9) C119 0.100(14) 0.045(10) 0.018(6) 0.009(6) 0.005(8) -0.015(10) C120 0.049(8) 0.028(8) 0.034(7) 0.001(6) -0.017(6) -0.003(7) C121 0.042(7) 0.026(8) 0.029(6) 0.002(6) 0.000(5) 0.012(6) C122 0.063(10) 0.039(10) 0.034(7) -0.001(7) 0.005(7) -0.015(8) C123 0.077(11) 0.038(10) 0.030(7) -0.003(7) -0.003(7) 0.013(9) C124 0.047(8) 0.071(12) 0.018(6) -0.008(7) 0.012(6) 0.005(8) C125 0.043(8) 0.082(14) 0.035(7) -0.001(8) 0.010(6) -0.018(9) C126 0.048(8) 0.042(10) 0.046(8) -0.002(7) 0.017(7) -0.003(7) C127 0.019(5) 0.032(8) 0.030(6) 0.013(6) 0.003(5) 0.005(5) C128 0.022(6) 0.044(9) 0.022(5) 0.000(6) -0.001(4) 0.000(6) C129 0.042(8) 0.045(9) 0.017(5) -0.001(6) -0.005(5) 0.011(7) C130 0.037(7) 0.027(8) 0.046(8) 0.001(6) -0.010(6) 0.012(6) C131 0.041(8) 0.057(11) 0.043(8) -0.031(8) -0.025(6) 0.033(8) C132 0.033(7) 0.049(10) 0.021(6) -0.007(6) -0.020(5) 0.016(6) C133 0.020(5) 0.025(7) 0.029(6) 0.002(6) 0.003(5) -0.005(5) C134 0.026(6) 0.038(8) 0.009(4) -0.003(5) 0.011(4) -0.001(5) C135 0.017(5) 0.026(7) 0.021(5) -0.003(5) -0.001(4) 0.003(5) C136 0.034(7) 0.042(9) 0.025(6) -0.020(6) 0.001(5) 0.003(6) C137 0.028(6) 0.039(9) 0.018(5) -0.001(5) 0.006(5) 0.010(6) C138 0.025(6) 0.042(8) 0.010(5) -0.004(5) 0.000(4) 0.002(6) C139 0.025(6) 0.031(8) 0.024(5) -0.003(6) -0.004(5) 0.003(6) C140 0.025(6) 0.037(8) 0.033(6) 0.003(6) 0.004(5) 0.001(6) C141 0.033(8) 0.065(13) 0.064(10) 0.008(9) 0.007(7) 0.002(8) O1 0.031(4) 0.031(6) 0.028(4) 0.000(4) 0.001(3) 0.008(4) O2 0.039(5) 0.037(6) 0.031(4) -0.002(4) 0.011(4) -0.003(4) O3 0.041(5) 0.024(5) 0.024(4) -0.001(4) 0.010(4) -0.006(4) O4 0.026(4) 0.043(6) 0.023(4) 0.000(4) -0.006(3) 0.008(4) O5 0.032(4) 0.029(5) 0.026(4) -0.006(4) -0.005(3) 0.009(4) O6 0.021(4) 0.031(5) 0.025(4) 0.003(4) -0.011(3) -0.002(4) O7 0.043(6) 0.043(7) 0.038(5) 0.002(5) 0.007(4) -0.003(5) F1 0.049(5) 0.067(7) 0.073(6) 0.004(5) 0.000(5) -0.005(5) F2 0.061(5) 0.080(8) 0.040(4) 0.009(5) 0.015(4) 0.028(5) F3 0.057(6) 0.079(8) 0.048(5) 0.001(5) 0.000(4) 0.030(5) F4 0.045(5) 0.089(9) 0.108(9) -0.033(7) -0.006(5) 0.029(6) F5 0.085(8) 0.075(9) 0.122(10) -0.037(8) 0.021(7) -0.006(7) F6 0.105(9) 0.113(11) 0.065(7) 0.000(7) 0.060(6) 0.021(8) P1 0.0219(14) 0.0310(19) 0.0208(14) -0.0001(13) 0.0031(11) 0.0009(13) P2 0.0233(14) 0.0292(19) 0.0159(13) -0.0016(13) 0.0000(11) 0.0035(13) P3 0.0198(13) 0.034(2) 0.0216(13) -0.0043(14) 0.0006(11) 0.0054(14) P4 0.0209(14) 0.0333(19) 0.0202(14) -0.0005(13) 0.0014(11) 0.0052(13) P5 0.0222(15) 0.033(2) 0.0177(13) 0.0016(13) -0.0023(11) 0.0063(13) P6 0.0275(15) 0.0285(19) 0.0209(14) -0.0013(14) -0.0056(12) 0.0010(14) P7 0.037(2) 0.052(3) 0.054(2) -0.007(2) 0.0153(17) 0.0057(19) Cu1 0.0243(7) 0.0286(9) 0.0230(7) -0.0005(6) -0.0011(5) 0.0029(6) Cu2 0.0275(7) 0.0291(9) 0.0223(6) -0.0006(7) 0.0004(5) 0.0021(7) Au1 0.0264(2) 0.0267(3) 0.0214(2) -0.0023(2) 0.00419(17) 0.0011(2) Au2 0.0220(2) 0.0307(3) 0.0210(2) 0.0000(2) 0.00178(16) 0.0051(2) Au3 0.0217(2) 0.0311(3) 0.01789(19) 0.0020(2) -0.00210(16) 0.0046(2) Au4 0.0233(2) 0.0294(3) 0.0192(2) 0.0015(2) 0.00195(16) 0.0022(2) Au5 0.0219(2) 0.0306(3) 0.0230(2) 0.0001(2) -0.00081(16) 0.0024(2) Au6 0.0290(2) 0.0310(3) 0.0237(2) -0.0003(2) -0.00511(18) 0.0022(2) P8 0.099(9) 0.055(8) 0.023(4) 0.001(5) 0.013(5) 0.007(6) F11 0.101(11) 0.051(9) 0.031(6) -0.004(6) -0.003(7) 0.000(8) F9 0.070(15) 0.09(2) 0.037(11) -0.019(12) -0.006(11) -0.007(14) F10 0.087(19) 0.09(2) 0.060(15) -0.025(14) 0.042(14) -0.032(16) F7 0.13(3) 0.09(2) 0.038(13) 0.026(14) 0.043(15) 0.05(2) F8 0.101(11) 0.051(9) 0.031(6) -0.004(6) -0.003(7) 0.000(8) F12 0.101(11) 0.051(9) 0.031(6) -0.004(6) -0.003(7) 0.000(8) P9 0.058(5) 0.092(7) 0.058(5) 0.026(5) 0.041(4) 0.017(5) F17 0.112(8) 0.124(9) 0.071(6) 0.036(6) 0.031(5) -0.005(6) F18 0.112(8) 0.124(9) 0.071(6) 0.036(6) 0.031(5) -0.005(6) F19 0.112(8) 0.124(9) 0.071(6) 0.036(6) 0.031(5) -0.005(6) F20 0.112(8) 0.124(9) 0.071(6) 0.036(6) 0.031(5) -0.005(6) F21 0.112(8) 0.124(9) 0.071(6) 0.036(6) 0.031(5) -0.005(6) F22 0.112(8) 0.124(9) 0.071(6) 0.036(6) 0.031(5) -0.005(6) O8 0.036(5) 0.090(10) 0.055(6) 0.011(7) -0.010(5) -0.012(6) O9 0.084(6) 0.079(7) 0.068(5) 0.010(6) -0.010(5) 0.013(6) C142 0.041(9) 0.078(15) 0.081(12) -0.020(12) 0.002(8) -0.005(9) C143 0.084(6) 0.079(7) 0.068(5) 0.010(6) -0.010(5) 0.013(6) O10 0.072(8) 0.053(8) 0.055(7) 0.000(6) 0.012(6) -0.013(6) C144 0.106(17) 0.063(15) 0.077(13) 0.000(11) 0.027(12) -0.045(13) _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 C1 C2 1.255(19) . ? C1 Au1 1.972(13) . ? C1 Cu1 2.091(13) . ? C2 C13 1.497(18) . ? C2 Cu1 2.197(14) . ? C3 C4 1.209(17) . ? C3 Au4 2.009(11) . ? C3 Cu2 2.157(14) . ? C4 C23 1.477(16) . ? C4 Cu2 2.243(12) . ? C5 C6 1.249(17) . ? C5 Au5 1.973(10) . ? C5 Cu2 2.167(11) . ? C6 C33 1.489(18) . ? C6 Cu2 2.431(11) . ? C7 C8 1.212(16) . ? C7 Au2 2.014(12) . ? C7 Cu1 2.251(11) . ? C8 C43 1.477(15) . ? C8 Cu1 2.516(10) . ? C9 C10 1.241(17) . ? C9 Au3 1.991(14) . ? C9 Cu1 2.132(13) . ? C10 C53 1.458(16) . ? C10 Cu1 2.237(11) . ? C11 C12 1.227(19) . ? C11 Au6 1.987(17) . ? C11 Cu2 2.103(14) . ? C12 C63 1.503(17) . ? C12 Cu2 2.213(14) . ? C13 O1 1.428(15) . ? C13 C14 1.54(2) . ? C13 C18 1.586(14) . ? C14 C20 1.524(17) . ? C14 C15 1.559(17) . ? C14 C19 1.580(18) . ? C15 C16 1.566(16) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.551(19) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C19 1.531(19) . ? C17 C18 1.56(2) . ? C17 H17 1.0000 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C22 1.53(2) . ? C19 C21 1.54(2) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 O2 1.419(15) . ? C23 C24 1.572(19) . ? C23 C28 1.589(17) . ? C24 C30 1.507(19) . ? C24 C25 1.55(2) . ? C24 C29 1.591(16) . ? C25 C26 1.51(2) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.54(2) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C29 1.52(2) . ? C27 C28 1.520(19) . ? C27 H27 1.0000 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C31 1.544(19) . ? C29 C32 1.56(2) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 O3 1.463(14) . ? C33 C38 1.52(2) . ? C33 C34 1.556(18) . ? C34 C40 1.46(2) . ? C34 C35 1.51(2) . ? C34 C39 1.616(18) . ? C35 C36 1.56(2) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.593(19) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.541(18) . ? C37 C39 1.57(2) . ? C37 H37 1.0000 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C42 1.51(2) . ? C39 C41 1.55(2) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 O4 1.452(15) . ? C43 C48 1.526(19) . ? C43 C44 1.583(15) . ? C44 C50 1.47(2) . ? C44 C45 1.559(19) . ? C44 C49 1.600(18) . ? C45 C46 1.60(2) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.530(17) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C49 1.52(2) . ? C47 C48 1.543(16) . ? C47 H47 1.0000 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C51 1.539(16) . ? C49 C52 1.55(2) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 O5 1.424(15) . ? C53 C54 1.581(17) . ? C53 C58 1.584(15) . ? C54 C60 1.516(16) . ? C54 C55 1.538(19) . ? C54 C59 1.587(16) . ? C55 C56 1.539(16) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.527(19) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C59 1.541(16) . ? C57 C58 1.558(17) . ? C57 H57 1.0000 . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C62 1.52(2) . ? C59 C61 1.548(19) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 O6 1.448(14) . ? C63 C64 1.55(2) . ? C63 C68 1.557(16) . ? C64 C70 1.520(18) . ? C64 C65 1.523(16) . ? C64 C69 1.609(17) . ? C65 C66 1.546(16) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C67 1.529(17) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C69 1.55(2) . ? C67 C68 1.55(2) . ? C67 H67 1.0000 . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 C71 1.50(2) . ? C69 C72 1.509(18) . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 C74 1.394(16) . ? C73 C78 1.397(16) . ? C73 P1 1.816(11) . ? C74 C75 1.390(17) . ? C74 H74 0.9500 . ? C75 C76 1.329(18) . ? C75 H75 0.9500 . ? C76 C77 1.415(19) . ? C76 H76 0.9500 . ? C77 C78 1.407(16) . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? C79 C84 1.37(2) . ? C79 C80 1.42(2) . ? C79 P1 1.802(12) . ? C80 C81 1.41(2) . ? C80 H80 0.9500 . ? C81 C82 1.39(2) . ? C81 H81 0.9500 . ? C82 C83 1.40(2) . ? C82 H82 0.9500 . ? C83 C84 1.390(18) . ? C83 H83 0.9500 . ? C84 H84 0.9500 . ? C85 C90 1.374(16) . ? C85 C86 1.375(18) . ? C85 P2 1.817(11) . ? C86 C87 1.405(19) . ? C86 H86 0.9500 . ? C87 C88 1.36(2) . ? C87 H87 0.9500 . ? C88 C89 1.37(2) . ? C88 H88 0.9500 . ? C89 C90 1.383(17) . ? C89 H89 0.9500 . ? C90 H90 0.9500 . ? C91 C92 1.354(17) . ? C91 C96 1.449(17) . ? C91 P3 1.808(11) . ? C92 C93 1.428(18) . ? C92 H92 0.9500 . ? C93 C94 1.38(2) . ? C93 H93 0.9500 . ? C94 C95 1.35(2) . ? C94 H94 0.9500 . ? C95 C96 1.410(18) . ? C95 H95 0.9500 . ? C96 H96 0.9500 . ? C97 C98 1.39(2) . ? C97 C102 1.391(19) . ? C97 P3 1.846(14) . ? C98 C99 1.33(2) . ? C98 H98 0.9500 . ? C99 C100 1.44(2) . ? C99 H99 0.9500 . ? C100 C101 1.38(2) . ? C100 H100 0.9500 . ? C101 C102 1.37(2) . ? C101 H101 0.9500 . ? C102 H102 0.9500 . ? C103 C104 1.38(2) . ? C103 C108 1.423(17) . ? C103 P4 1.814(13) . ? C104 C105 1.41(2) . ? C104 H104 0.9500 . ? C105 C106 1.36(2) . ? C105 H105 0.9500 . ? C106 C107 1.39(2) . ? C106 H106 0.9500 . ? C107 C108 1.38(2) . ? C107 H107 0.9500 . ? C108 H108 0.9500 . ? C109 C110 1.384(18) . ? C109 C114 1.386(18) . ? C109 P4 1.827(12) . ? C110 C111 1.379(17) . ? C110 H110 0.9500 . ? C111 C112 1.40(2) . ? C111 H111 0.9500 . ? C112 C113 1.37(2) . ? C112 H112 0.9500 . ? C113 C114 1.369(19) . ? C113 H113 0.9500 . ? C114 H114 0.9500 . ? C115 C120 1.396(17) . ? C115 C116 1.396(18) . ? C115 P5 1.808(11) . ? C116 C117 1.386(18) . ? C116 H116 0.9500 . ? C117 C118 1.35(2) . ? C117 H117 0.9500 . ? C118 C119 1.37(3) . ? C118 H118 0.9500 . ? C119 C120 1.367(19) . ? C119 H119 0.9500 . ? C120 H120 0.9500 . ? C121 C122 1.36(2) . ? C121 C126 1.38(2) . ? C121 P6 1.806(12) . ? C122 C123 1.38(2) . ? C122 H122 0.9500 . ? C123 C124 1.37(2) . ? C123 H123 0.9500 . ? C124 C125 1.37(2) . ? C124 H124 0.9500 . ? C125 C126 1.399(19) . ? C125 H125 0.9500 . ? C126 H126 0.9500 . ? C127 C128 1.357(16) . ? C127 C132 1.384(19) . ? C127 P6 1.791(12) . ? C128 C129 1.409(19) . ? C128 H128 0.9500 . ? C129 C130 1.40(2) . ? C129 H129 0.9500 . ? C130 C131 1.340(18) . ? C130 H130 0.9500 . ? C131 C132 1.422(18) . ? C131 H131 0.9500 . ? C132 H132 0.9500 . ? C133 C134 1.543(15) . ? C133 P1 1.830(14) . ? C133 H13A 0.9900 . ? C133 H13B 0.9900 . ? C134 P2 1.825(14) . ? C134 H13C 0.9900 . ? C134 H13D 0.9900 . ? C135 C136 1.54(2) . ? C135 P2 1.847(11) . ? C135 H13E 0.9900 . ? C135 H13F 0.9900 . ? C136 P3 1.835(13) . ? C136 H13G 0.9900 . ? C136 H13H 0.9900 . ? C137 C138 1.529(19) . ? C137 P4 1.852(13) . ? C137 H13I 0.9900 . ? C137 H13J 0.9900 . ? C138 P5 1.820(11) . ? C138 H13K 0.9900 . ? C138 H13L 0.9900 . ? C139 C140 1.544(17) . ? C139 P5 1.813(15) . ? C139 H13M 0.9900 . ? C139 H13N 0.9900 . ? C140 P6 1.825(14) . ? C140 H14A 0.9900 . ? C140 H14B 0.9900 . ? C141 O7 1.372(17) . ? C141 H14C 0.9800 . ? C141 H14D 0.9800 . ? C141 H14E 0.9800 . ? O1 H1O 0.8501 . ? O2 H2O 0.8309 . ? O3 H3O 0.8500 . ? O4 H4O 0.8503 . ? O5 H5O 0.8499 . ? O6 H6O 0.8499 . ? O7 H7 0.8400 . ? F1 P7 1.579(12) . ? F2 P7 1.596(10) . ? F3 P7 1.616(10) . ? F4 P7 1.570(10) . ? F5 P7 1.596(14) . ? F6 P7 1.590(10) . ? P1 Au1 2.277(3) . ? P2 Au4 2.276(3) . ? P3 Au5 2.267(3) . ? P4 Au2 2.274(3) . ? P5 Au3 2.276(3) . ? P6 Au6 2.276(3) . ? Cu1 Au2 2.8952(14) . ? Cu1 Au3 3.1752(17) . ? Cu2 Au5 2.9743(14) . ? Cu2 Au6 3.2168(15) . ? Au2 Au3 3.1612(7) . ? Au4 Au5 3.0954(7) . ? P8 F9 1.554(14) . ? P8 F8 1.555(14) . ? P8 F11 1.561(15) . ? P8 F12 1.562(15) . ? P8 F10 1.571(14) . ? P8 F7 1.572(15) . ? P9 F22 1.559(15) . ? P9 F19 1.569(14) . ? P9 F21 1.575(15) . ? P9 F17 1.580(15) . ? P9 F18 1.580(15) . ? P9 F20 1.600(14) . ? O8 C142 1.345(18) . ? O8 H8 0.8401 . ? O9 C143 1.511(9) . ? O9 H9 0.8400 . ? C142 H1 0.9800 . ? C142 H2 0.9800 . ? C142 H3 0.9800 . ? C143 H14F 0.9800 . ? C143 H14G 0.9800 . ? C143 H14H 0.9800 . ? O10 C144 1.40(2) . ? O10 H10 0.8400 . ? C144 H14I 0.9800 . ? C144 H14J 0.9800 . ? C144 H14K 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 Au1 175.2(12) . . ? C2 C1 Cu1 77.6(8) . . ? Au1 C1 Cu1 106.9(6) . . ? C1 C2 C13 168.8(13) . . ? C1 C2 Cu1 68.4(9) . . ? C13 C2 Cu1 122.7(9) . . ? C4 C3 Au4 179.3(12) . . ? C4 C3 Cu2 78.0(9) . . ? Au4 C3 Cu2 102.2(5) . . ? C3 C4 C23 168.3(14) . . ? C3 C4 Cu2 70.2(8) . . ? C23 C4 Cu2 121.2(9) . . ? C6 C5 Au5 170.1(12) . . ? C6 C5 Cu2 86.3(7) . . ? Au5 C5 Cu2 91.7(4) . . ? C5 C6 C33 177.0(12) . . ? C5 C6 Cu2 62.8(7) . . ? C33 C6 Cu2 120.1(8) . . ? C8 C7 Au2 170.9(11) . . ? C8 C7 Cu1 87.8(8) . . ? Au2 C7 Cu1 85.3(4) . . ? C7 C8 C43 176.4(14) . . ? C7 C8 Cu1 63.4(7) . . ? C43 C8 Cu1 115.4(7) . . ? C10 C9 Au3 176.8(10) . . ? C10 C9 Cu1 78.2(8) . . ? Au3 C9 Cu1 100.7(6) . . ? C9 C10 C53 167.4(13) . . ? C9 C10 Cu1 68.9(8) . . ? C53 C10 Cu1 123.4(9) . . ? C12 C11 Au6 176.4(13) . . ? C12 C11 Cu2 78.5(9) . . ? Au6 C11 Cu2 103.7(7) . . ? C11 C12 C63 168.4(14) . . ? C11 C12 Cu2 68.6(9) . . ? C63 C12 Cu2 122.6(9) . . ? O1 C13 C2 107.3(10) . . ? O1 C13 C14 113.5(10) . . ? C2 C13 C14 112.5(9) . . ? O1 C13 C18 108.0(9) . . ? C2 C13 C18 113.1(10) . . ? C14 C13 C18 102.4(10) . . ? C20 C14 C13 114.6(11) . . ? C20 C14 C15 112.8(11) . . ? C13 C14 C15 107.0(10) . . ? C20 C14 C19 117.2(11) . . ? C13 C14 C19 102.8(10) . . ? C15 C14 C19 101.0(10) . . ? C14 C15 C16 104.7(10) . . ? C14 C15 H15A 110.8 . . ? C16 C15 H15A 110.8 . . ? C14 C15 H15B 110.8 . . ? C16 C15 H15B 110.8 . . ? H15A C15 H15B 108.9 . . ? C17 C16 C15 100.7(9) . . ? C17 C16 H16A 111.6 . . ? C15 C16 H16A 111.6 . . ? C17 C16 H16B 111.6 . . ? C15 C16 H16B 111.6 . . ? H16A C16 H16B 109.4 . . ? C19 C17 C16 104.6(11) . . ? C19 C17 C18 103.9(11) . . ? C16 C17 C18 107.0(11) . . ? C19 C17 H17 113.5 . . ? C16 C17 H17 113.5 . . ? C18 C17 H17 113.5 . . ? C17 C18 C13 102.2(10) . . ? C17 C18 H18A 111.3 . . ? C13 C18 H18A 111.3 . . ? C17 C18 H18B 111.3 . . ? C13 C18 H18B 111.3 . . ? H18A C18 H18B 109.2 . . ? C17 C19 C22 114.0(12) . . ? C17 C19 C21 113.2(12) . . ? C22 C19 C21 107.4(12) . . ? C17 C19 C14 92.5(10) . . ? C22 C19 C14 116.5(12) . . ? C21 C19 C14 112.8(12) . . ? C14 C20 H20A 109.5 . . ? C14 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C14 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O2 C23 C4 110.0(9) . . ? O2 C23 C24 111.1(10) . . ? C4 C23 C24 111.3(10) . . ? O2 C23 C28 108.6(10) . . ? C4 C23 C28 114.0(10) . . ? C24 C23 C28 101.6(9) . . ? C30 C24 C25 114.8(13) . . ? C30 C24 C23 113.7(11) . . ? C25 C24 C23 106.0(10) . . ? C30 C24 C29 118.5(10) . . ? C25 C24 C29 100.2(10) . . ? C23 C24 C29 101.7(11) . . ? C26 C25 C24 105.7(12) . . ? C26 C25 H25A 110.6 . . ? C24 C25 H25A 110.6 . . ? C26 C25 H25B 110.6 . . ? C24 C25 H25B 110.6 . . ? H25A C25 H25B 108.7 . . ? C25 C26 C27 102.0(11) . . ? C25 C26 H26A 111.4 . . ? C27 C26 H26A 111.4 . . ? C25 C26 H26B 111.4 . . ? C27 C26 H26B 111.4 . . ? H26A C26 H26B 109.2 . . ? C29 C27 C28 105.8(11) . . ? C29 C27 C26 103.7(12) . . ? C28 C27 C26 105.2(11) . . ? C29 C27 H27 113.7 . . ? C28 C27 H27 113.7 . . ? C26 C27 H27 113.7 . . ? C27 C28 C23 103.1(11) . . ? C27 C28 H28A 111.2 . . ? C23 C28 H28A 111.2 . . ? C27 C28 H28B 111.2 . . ? C23 C28 H28B 111.2 . . ? H28A C28 H28B 109.1 . . ? C27 C29 C31 115.8(12) . . ? C27 C29 C32 115.8(12) . . ? C31 C29 C32 106.3(11) . . ? C27 C29 C24 92.7(10) . . ? C31 C29 C24 111.3(11) . . ? C32 C29 C24 114.9(11) . . ? C24 C30 H30A 109.5 . . ? C24 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C24 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O3 C33 C6 104.9(10) . . ? O3 C33 C38 109.2(10) . . ? C6 C33 C38 113.5(11) . . ? O3 C33 C34 113.3(10) . . ? C6 C33 C34 110.1(10) . . ? C38 C33 C34 106.0(11) . . ? C40 C34 C35 116.2(12) . . ? C40 C34 C33 115.4(11) . . ? C35 C34 C33 105.9(11) . . ? C40 C34 C39 117.4(11) . . ? C35 C34 C39 100.6(11) . . ? C33 C34 C39 98.8(11) . . ? C34 C35 C36 107.3(11) . . ? C34 C35 H35A 110.3 . . ? C36 C35 H35A 110.3 . . ? C34 C35 H35B 110.3 . . ? C36 C35 H35B 110.3 . . ? H35A C35 H35B 108.5 . . ? C35 C36 C37 101.8(12) . . ? C35 C36 H36A 111.4 . . ? C37 C36 H36A 111.4 . . ? C35 C36 H36B 111.4 . . ? C37 C36 H36B 111.4 . . ? H36A C36 H36B 109.3 . . ? C38 C37 C39 101.1(11) . . ? C38 C37 C36 105.0(10) . . ? C39 C37 C36 102.2(12) . . ? C38 C37 H37 115.5 . . ? C39 C37 H37 115.5 . . ? C36 C37 H37 115.5 . . ? C33 C38 C37 104.3(11) . . ? C33 C38 H38A 110.9 . . ? C37 C38 H38A 110.9 . . ? C33 C38 H38B 110.9 . . ? C37 C38 H38B 110.9 . . ? H38A C38 H38B 108.9 . . ? C42 C39 C41 108.7(13) . . ? C42 C39 C37 113.9(12) . . ? C41 C39 C37 111.8(13) . . ? C42 C39 C34 116.8(13) . . ? C41 C39 C34 110.9(12) . . ? C37 C39 C34 94.1(10) . . ? C34 C40 H40A 109.5 . . ? C34 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C34 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? O4 C43 C8 106.9(9) . . ? O4 C43 C48 109.5(9) . . ? C8 C43 C48 113.4(11) . . ? O4 C43 C44 110.1(10) . . ? C8 C43 C44 113.0(9) . . ? C48 C43 C44 104.0(9) . . ? C50 C44 C45 114.5(12) . . ? C50 C44 C43 117.0(11) . . ? C45 C44 C43 104.6(10) . . ? C50 C44 C49 118.8(11) . . ? C45 C44 C49 98.6(11) . . ? C43 C44 C49 100.8(10) . . ? C44 C45 C46 105.2(10) . . ? C44 C45 H45A 110.7 . . ? C46 C45 H45A 110.7 . . ? C44 C45 H45B 110.7 . . ? C46 C45 H45B 110.7 . . ? H45A C45 H45B 108.8 . . ? C47 C46 C45 100.8(11) . . ? C47 C46 H46A 111.6 . . ? C45 C46 H46A 111.6 . . ? C47 C46 H46B 111.6 . . ? C45 C46 H46B 111.6 . . ? H46A C46 H46B 109.4 . . ? C49 C47 C46 103.8(11) . . ? C49 C47 C48 102.3(11) . . ? C46 C47 C48 108.8(10) . . ? C49 C47 H47 113.6 . . ? C46 C47 H47 113.6 . . ? C48 C47 H47 113.6 . . ? C43 C48 C47 104.4(10) . . ? C43 C48 H48A 110.9 . . ? C47 C48 H48A 110.9 . . ? C43 C48 H48B 110.9 . . ? C47 C48 H48B 110.9 . . ? H48A C48 H48B 108.9 . . ? C47 C49 C51 116.7(14) . . ? C47 C49 C52 114.4(12) . . ? C51 C49 C52 104.0(12) . . ? C47 C49 C44 94.7(10) . . ? C51 C49 C44 112.4(11) . . ? C52 C49 C44 115.2(13) . . ? C44 C50 H50A 109.5 . . ? C44 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C44 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? O5 C53 C10 108.8(9) . . ? O5 C53 C54 112.4(9) . . ? C10 C53 C54 110.9(10) . . ? O5 C53 C58 107.8(10) . . ? C10 C53 C58 114.9(9) . . ? C54 C53 C58 102.0(9) . . ? C60 C54 C55 114.5(12) . . ? C60 C54 C53 113.5(10) . . ? C55 C54 C53 107.6(9) . . ? C60 C54 C59 117.4(10) . . ? C55 C54 C59 100.5(9) . . ? C53 C54 C59 101.6(10) . . ? C54 C55 C56 104.9(11) . . ? C54 C55 H55A 110.8 . . ? C56 C55 H55A 110.8 . . ? C54 C55 H55B 110.8 . . ? C56 C55 H55B 110.8 . . ? H55A C55 H55B 108.9 . . ? C57 C56 C55 102.7(10) . . ? C57 C56 H56A 111.2 . . ? C55 C56 H56A 111.2 . . ? C57 C56 H56B 111.2 . . ? C55 C56 H56B 111.2 . . ? H56A C56 H56B 109.1 . . ? C56 C57 C59 102.5(10) . . ? C56 C57 C58 108.0(10) . . ? C59 C57 C58 103.4(9) . . ? C56 C57 H57 113.9 . . ? C59 C57 H57 113.9 . . ? C58 C57 H57 113.9 . . ? C57 C58 C53 103.2(9) . . ? C57 C58 H58A 111.1 . . ? C53 C58 H58A 111.1 . . ? C57 C58 H58B 111.1 . . ? C53 C58 H58B 111.1 . . ? H58A C58 H58B 109.1 . . ? C62 C59 C57 114.7(11) . . ? C62 C59 C61 106.4(10) . . ? C57 C59 C61 114.0(10) . . ? C62 C59 C54 116.9(10) . . ? C57 C59 C54 93.0(8) . . ? C61 C59 C54 111.8(11) . . ? C54 C60 H60A 109.5 . . ? C54 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C54 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C59 C61 H61A 109.5 . . ? C59 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C59 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C59 C62 H62A 109.5 . . ? C59 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C59 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? O6 C63 C12 108.2(10) . . ? O6 C63 C64 112.7(10) . . ? C12 C63 C64 111.9(10) . . ? O6 C63 C68 109.2(9) . . ? C12 C63 C68 110.9(10) . . ? C64 C63 C68 104.0(11) . . ? C70 C64 C65 113.0(10) . . ? C70 C64 C63 115.1(11) . . ? C65 C64 C63 108.2(10) . . ? C70 C64 C69 116.8(11) . . ? C65 C64 C69 100.4(10) . . ? C63 C64 C69 101.6(9) . . ? C64 C65 C66 104.3(9) . . ? C64 C65 H65A 110.9 . . ? C66 C65 H65A 110.9 . . ? C64 C65 H65B 110.9 . . ? C66 C65 H65B 110.9 . . ? H65A C65 H65B 108.9 . . ? C67 C66 C65 102.8(10) . . ? C67 C66 H66A 111.2 . . ? C65 C66 H66A 111.2 . . ? C67 C66 H66B 111.2 . . ? C65 C66 H66B 111.2 . . ? H66A C66 H66B 109.1 . . ? C66 C67 C69 102.9(10) . . ? C66 C67 C68 107.6(12) . . ? C69 C67 C68 103.8(11) . . ? C66 C67 H67 113.8 . . ? C69 C67 H67 113.8 . . ? C68 C67 H67 113.8 . . ? C67 C68 C63 102.4(11) . . ? C67 C68 H68A 111.3 . . ? C63 C68 H68A 111.3 . . ? C67 C68 H68B 111.3 . . ? C63 C68 H68B 111.3 . . ? H68A C68 H68B 109.2 . . ? C71 C69 C72 107.2(12) . . ? C71 C69 C67 113.5(12) . . ? C72 C69 C67 114.4(11) . . ? C71 C69 C64 113.5(11) . . ? C72 C69 C64 116.4(11) . . ? C67 C69 C64 91.6(10) . . ? C64 C70 H70A 109.5 . . ? C64 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C64 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C69 C71 H71A 109.5 . . ? C69 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C69 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C69 C72 H72A 109.5 . . ? C69 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C69 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C74 C73 C78 120.4(10) . . ? C74 C73 P1 122.3(9) . . ? C78 C73 P1 116.9(8) . . ? C75 C74 C73 117.2(11) . . ? C75 C74 H74 121.4 . . ? C73 C74 H74 121.4 . . ? C76 C75 C74 123.8(11) . . ? C76 C75 H75 118.1 . . ? C74 C75 H75 118.1 . . ? C75 C76 C77 120.1(11) . . ? C75 C76 H76 119.9 . . ? C77 C76 H76 119.9 . . ? C78 C77 C76 117.8(12) . . ? C78 C77 H77 121.1 . . ? C76 C77 H77 121.1 . . ? C73 C78 C77 120.4(11) . . ? C73 C78 H78 119.8 . . ? C77 C78 H78 119.8 . . ? C84 C79 C80 120.4(12) . . ? C84 C79 P1 117.9(10) . . ? C80 C79 P1 121.5(11) . . ? C81 C80 C79 117.0(15) . . ? C81 C80 H80 121.5 . . ? C79 C80 H80 121.5 . . ? C82 C81 C80 122.4(15) . . ? C82 C81 H81 118.8 . . ? C80 C81 H81 118.8 . . ? C81 C82 C83 118.8(13) . . ? C81 C82 H82 120.6 . . ? C83 C82 H82 120.6 . . ? C84 C83 C82 119.6(14) . . ? C84 C83 H83 120.2 . . ? C82 C83 H83 120.2 . . ? C79 C84 C83 121.7(14) . . ? C79 C84 H84 119.2 . . ? C83 C84 H84 119.2 . . ? C90 C85 C86 120.8(10) . . ? C90 C85 P2 122.9(9) . . ? C86 C85 P2 116.2(9) . . ? C85 C86 C87 117.7(12) . . ? C85 C86 H86 121.1 . . ? C87 C86 H86 121.1 . . ? C88 C87 C86 121.6(14) . . ? C88 C87 H87 119.2 . . ? C86 C87 H87 119.2 . . ? C87 C88 C89 119.7(12) . . ? C87 C88 H88 120.1 . . ? C89 C88 H88 120.1 . . ? C88 C89 C90 119.8(12) . . ? C88 C89 H89 120.1 . . ? C90 C89 H89 120.1 . . ? C85 C90 C89 120.4(11) . . ? C85 C90 H90 119.8 . . ? C89 C90 H90 119.8 . . ? C92 C91 C96 120.3(11) . . ? C92 C91 P3 125.8(10) . . ? C96 C91 P3 113.8(8) . . ? C91 C92 C93 121.7(14) . . ? C91 C92 H92 119.1 . . ? C93 C92 H92 119.1 . . ? C94 C93 C92 116.6(13) . . ? C94 C93 H93 121.7 . . ? C92 C93 H93 121.7 . . ? C95 C94 C93 123.9(13) . . ? C95 C94 H94 118.1 . . ? C93 C94 H94 118.1 . . ? C94 C95 C96 120.5(13) . . ? C94 C95 H95 119.8 . . ? C96 C95 H95 119.8 . . ? C95 C96 C91 117.0(11) . . ? C95 C96 H96 121.5 . . ? C91 C96 H96 121.5 . . ? C98 C97 C102 119.4(13) . . ? C98 C97 P3 117.8(10) . . ? C102 C97 P3 122.7(12) . . ? C99 C98 C97 121.0(14) . . ? C99 C98 H98 119.5 . . ? C97 C98 H98 119.5 . . ? C98 C99 C100 120.5(15) . . ? C98 C99 H99 119.8 . . ? C100 C99 H99 119.8 . . ? C101 C100 C99 117.8(15) . . ? C101 C100 H100 121.1 . . ? C99 C100 H100 121.1 . . ? C102 C101 C100 121.1(14) . . ? C102 C101 H101 119.5 . . ? C100 C101 H101 119.5 . . ? C101 C102 C97 120.1(15) . . ? C101 C102 H102 119.9 . . ? C97 C102 H102 119.9 . . ? C104 C103 C108 119.6(12) . . ? C104 C103 P4 119.5(9) . . ? C108 C103 P4 120.9(11) . . ? C103 C104 C105 120.0(11) . . ? C103 C104 H104 120.0 . . ? C105 C104 H104 120.0 . . ? C106 C105 C104 120.5(14) . . ? C106 C105 H105 119.8 . . ? C104 C105 H105 119.8 . . ? C105 C106 C107 119.9(14) . . ? C105 C106 H106 120.1 . . ? C107 C106 H106 120.1 . . ? C108 C107 C106 121.0(13) . . ? C108 C107 H107 119.5 . . ? C106 C107 H107 119.5 . . ? C107 C108 C103 119.0(13) . . ? C107 C108 H108 120.5 . . ? C103 C108 H108 120.5 . . ? C110 C109 C114 120.2(12) . . ? C110 C109 P4 121.2(9) . . ? C114 C109 P4 118.6(10) . . ? C111 C110 C109 119.7(13) . . ? C111 C110 H110 120.1 . . ? C109 C110 H110 120.1 . . ? C110 C111 C112 119.3(14) . . ? C110 C111 H111 120.3 . . ? C112 C111 H111 120.3 . . ? C113 C112 C111 120.4(13) . . ? C113 C112 H112 119.8 . . ? C111 C112 H112 119.8 . . ? C114 C113 C112 120.1(14) . . ? C114 C113 H113 119.9 . . ? C112 C113 H113 119.9 . . ? C113 C114 C109 120.0(14) . . ? C113 C114 H114 120.0 . . ? C109 C114 H114 120.0 . . ? C120 C115 C116 119.0(11) . . ? C120 C115 P5 122.8(10) . . ? C116 C115 P5 118.1(9) . . ? C117 C116 C115 119.1(14) . . ? C117 C116 H116 120.4 . . ? C115 C116 H116 120.4 . . ? C118 C117 C116 121.9(16) . . ? C118 C117 H117 119.1 . . ? C116 C117 H117 119.1 . . ? C117 C118 C119 118.4(13) . . ? C117 C118 H118 120.8 . . ? C119 C118 H118 120.8 . . ? C120 C119 C118 122.5(16) . . ? C120 C119 H119 118.8 . . ? C118 C119 H119 118.8 . . ? C119 C120 C115 119.1(15) . . ? C119 C120 H120 120.5 . . ? C115 C120 H120 120.5 . . ? C122 C121 C126 117.9(12) . . ? C122 C121 P6 124.9(11) . . ? C126 C121 P6 117.2(11) . . ? C121 C122 C123 124.2(15) . . ? C121 C122 H122 117.9 . . ? C123 C122 H122 117.9 . . ? C124 C123 C122 116.9(15) . . ? C124 C123 H123 121.6 . . ? C122 C123 H123 121.5 . . ? C123 C124 C125 121.0(12) . . ? C123 C124 H124 119.5 . . ? C125 C124 H124 119.5 . . ? C124 C125 C126 120.8(15) . . ? C124 C125 H125 119.6 . . ? C126 C125 H125 119.6 . . ? C121 C126 C125 119.0(16) . . ? C121 C126 H126 120.5 . . ? C125 C126 H126 120.5 . . ? C128 C127 C132 119.1(11) . . ? C128 C127 P6 122.6(11) . . ? C132 C127 P6 118.3(9) . . ? C127 C128 C129 121.0(12) . . ? C127 C128 H128 119.5 . . ? C129 C128 H128 119.5 . . ? C130 C129 C128 119.2(12) . . ? C130 C129 H129 120.4 . . ? C128 C129 H129 120.4 . . ? C131 C130 C129 120.2(13) . . ? C131 C130 H130 119.9 . . ? C129 C130 H130 119.9 . . ? C130 C131 C132 120.0(13) . . ? C130 C131 H131 120.0 . . ? C132 C131 H131 120.0 . . ? C127 C132 C131 120.3(11) . . ? C127 C132 H132 119.8 . . ? C131 C132 H132 119.8 . . ? C134 C133 P1 110.9(9) . . ? C134 C133 H13A 109.5 . . ? P1 C133 H13A 109.5 . . ? C134 C133 H13B 109.5 . . ? P1 C133 H13B 109.5 . . ? H13A C133 H13B 108.0 . . ? C133 C134 P2 114.8(8) . . ? C133 C134 H13C 108.6 . . ? P2 C134 H13C 108.6 . . ? C133 C134 H13D 108.6 . . ? P2 C134 H13D 108.6 . . ? H13C C134 H13D 107.5 . . ? C136 C135 P2 116.8(8) . . ? C136 C135 H13E 108.1 . . ? P2 C135 H13E 108.1 . . ? C136 C135 H13F 108.1 . . ? P2 C135 H13F 108.1 . . ? H13E C135 H13F 107.3 . . ? C135 C136 P3 116.9(8) . . ? C135 C136 H13G 108.1 . . ? P3 C136 H13G 108.1 . . ? C135 C136 H13H 108.1 . . ? P3 C136 H13H 108.1 . . ? H13G C136 H13H 107.3 . . ? C138 C137 P4 116.9(7) . . ? C138 C137 H13I 108.1 . . ? P4 C137 H13I 108.1 . . ? C138 C137 H13J 108.1 . . ? P4 C137 H13J 108.1 . . ? H13I C137 H13J 107.3 . . ? C137 C138 P5 118.0(9) . . ? C137 C138 H13K 107.8 . . ? P5 C138 H13K 107.8 . . ? C137 C138 H13L 107.8 . . ? P5 C138 H13L 107.8 . . ? H13K C138 H13L 107.1 . . ? C140 C139 P5 117.0(9) . . ? C140 C139 H13M 108.1 . . ? P5 C139 H13M 108.1 . . ? C140 C139 H13N 108.1 . . ? P5 C139 H13N 108.1 . . ? H13M C139 H13N 107.3 . . ? C139 C140 P6 111.8(9) . . ? C139 C140 H14A 109.3 . . ? P6 C140 H14A 109.3 . . ? C139 C140 H14B 109.3 . . ? P6 C140 H14B 109.3 . . ? H14A C140 H14B 107.9 . . ? O7 C141 H14C 109.5 . . ? O7 C141 H14D 109.5 . . ? H14C C141 H14D 109.5 . . ? O7 C141 H14E 109.5 . . ? H14C C141 H14E 109.5 . . ? H14D C141 H14E 109.5 . . ? C13 O1 H1O 109.0 . . ? C23 O2 H2O 110.2 . . ? C33 O3 H3O 109.0 . . ? C43 O4 H4O 109.1 . . ? C53 O5 H5O 109.3 . . ? C63 O6 H6O 109.2 . . ? C141 O7 H7 109.5 . . ? C79 P1 C73 106.4(5) . . ? C79 P1 C133 107.0(6) . . ? C73 P1 C133 103.6(5) . . ? C79 P1 Au1 106.6(4) . . ? C73 P1 Au1 118.1(4) . . ? C133 P1 Au1 114.5(4) . . ? C85 P2 C134 102.8(5) . . ? C85 P2 C135 108.6(5) . . ? C134 P2 C135 104.1(6) . . ? C85 P2 Au4 112.8(4) . . ? C134 P2 Au4 112.4(3) . . ? C135 P2 Au4 115.1(4) . . ? C91 P3 C136 106.2(6) . . ? C91 P3 C97 106.9(6) . . ? C136 P3 C97 103.5(6) . . ? C91 P3 Au5 115.0(4) . . ? C136 P3 Au5 113.1(4) . . ? C97 P3 Au5 111.2(5) . . ? C103 P4 C109 105.1(6) . . ? C103 P4 C137 101.8(6) . . ? C109 P4 C137 107.5(6) . . ? C103 P4 Au2 113.9(5) . . ? C109 P4 Au2 115.5(4) . . ? C137 P4 Au2 111.9(4) . . ? C115 P5 C139 103.5(6) . . ? C115 P5 C138 107.3(6) . . ? C139 P5 C138 106.3(6) . . ? C115 P5 Au3 114.1(4) . . ? C139 P5 Au3 112.1(4) . . ? C138 P5 Au3 112.9(4) . . ? C127 P6 C121 107.6(6) . . ? C127 P6 C140 104.5(6) . . ? C121 P6 C140 105.8(6) . . ? C127 P6 Au6 114.5(5) . . ? C121 P6 Au6 109.0(5) . . ? C140 P6 Au6 114.9(4) . . ? F4 P7 F1 90.5(6) . . ? F4 P7 F6 89.5(7) . . ? F1 P7 F6 90.1(7) . . ? F4 P7 F5 92.1(7) . . ? F1 P7 F5 176.7(6) . . ? F6 P7 F5 91.9(8) . . ? F4 P7 F2 179.7(8) . . ? F1 P7 F2 89.2(6) . . ? F6 P7 F2 90.6(6) . . ? F5 P7 F2 88.2(7) . . ? F4 P7 F3 89.5(6) . . ? F1 P7 F3 89.2(6) . . ? F6 P7 F3 178.8(7) . . ? F5 P7 F3 88.8(7) . . ? F2 P7 F3 90.3(5) . . ? C1 Cu1 C9 123.9(5) . . ? C1 Cu1 C2 33.9(5) . . ? C9 Cu1 C2 154.0(5) . . ? C1 Cu1 C10 109.3(4) . . ? C9 Cu1 C10 32.9(5) . . ? C2 Cu1 C10 126.3(4) . . ? C1 Cu1 C7 126.3(5) . . ? C9 Cu1 C7 102.9(5) . . ? C2 Cu1 C7 103.1(5) . . ? C10 Cu1 C7 124.3(4) . . ? C1 Cu1 C8 138.5(5) . . ? C9 Cu1 C8 97.6(4) . . ? C2 Cu1 C8 105.6(5) . . ? C10 Cu1 C8 105.3(4) . . ? C7 Cu1 C8 28.8(4) . . ? C1 Cu1 Au2 98.3(3) . . ? C9 Cu1 Au2 100.6(4) . . ? C2 Cu1 Au2 97.5(3) . . ? C10 Cu1 Au2 133.4(3) . . ? C7 Cu1 Au2 43.9(3) . . ? C8 Cu1 Au2 72.6(2) . . ? C1 Cu1 Au3 124.7(4) . . ? C9 Cu1 Au3 38.0(4) . . ? C2 Cu1 Au3 151.9(3) . . ? C10 Cu1 Au3 70.9(3) . . ? C7 Cu1 Au3 76.8(4) . . ? C8 Cu1 Au3 87.8(3) . . ? Au2 Cu1 Au3 62.57(3) . . ? C11 Cu2 C3 121.3(6) . . ? C11 Cu2 C5 127.8(5) . . ? C3 Cu2 C5 103.3(5) . . ? C11 Cu2 C12 32.9(5) . . ? C3 Cu2 C12 150.3(4) . . ? C5 Cu2 C12 106.3(5) . . ? C11 Cu2 C4 107.0(5) . . ? C3 Cu2 C4 31.8(4) . . ? C5 Cu2 C4 125.0(5) . . ? C12 Cu2 C4 124.1(4) . . ? C11 Cu2 C6 139.7(6) . . ? C3 Cu2 C6 98.9(4) . . ? C5 Cu2 C6 30.9(4) . . ? C12 Cu2 C6 107.7(4) . . ? C4 Cu2 C6 106.1(4) . . ? C11 Cu2 Au5 103.3(3) . . ? C3 Cu2 Au5 96.8(3) . . ? C5 Cu2 Au5 41.5(3) . . ? C12 Cu2 Au5 103.6(3) . . ? C4 Cu2 Au5 128.6(3) . . ? C6 Cu2 Au5 72.1(3) . . ? C11 Cu2 Au6 36.9(5) . . ? C3 Cu2 Au6 87.0(3) . . ? C5 Cu2 Au6 136.8(3) . . ? C12 Cu2 Au6 69.8(3) . . ? C4 Cu2 Au6 84.8(3) . . ? C6 Cu2 Au6 167.3(3) . . ? Au5 Cu2 Au6 96.14(4) . . ? C1 Au1 P1 171.9(4) . . ? C7 Au2 P4 176.2(3) . . ? C7 Au2 Cu1 50.8(3) . . ? P4 Au2 Cu1 125.71(8) . . ? C7 Au2 Au3 80.3(4) . . ? P4 Au2 Au3 96.81(9) . . ? Cu1 Au2 Au3 63.06(4) . . ? C9 Au3 P5 176.7(4) . . ? C9 Au3 Au2 95.6(4) . . ? P5 Au3 Au2 81.35(9) . . ? C9 Au3 Cu1 41.3(4) . . ? P5 Au3 Cu1 135.60(10) . . ? Au2 Au3 Cu1 54.38(3) . . ? C3 Au4 P2 177.0(4) . . ? C3 Au4 Au5 96.5(4) . . ? P2 Au4 Au5 80.57(9) . . ? C5 Au5 P3 177.9(3) . . ? C5 Au5 Cu2 46.7(3) . . ? P3 Au5 Cu2 131.33(8) . . ? C5 Au5 Au4 81.2(4) . . ? P3 Au5 Au4 98.64(9) . . ? Cu2 Au5 Au4 64.55(3) . . ? C11 Au6 P6 176.7(4) . . ? C11 Au6 Cu2 39.4(4) . . ? P6 Au6 Cu2 142.46(10) . . ? F9 P8 F8 91.0(7) . . ? F9 P8 F11 90.4(7) . . ? F8 P8 F11 90.4(8) . . ? F9 P8 F12 89.3(7) . . ? F8 P8 F12 89.0(8) . . ? F11 P8 F12 179.3(11) . . ? F9 P8 F10 90.1(7) . . ? F8 P8 F10 177.6(13) . . ? F11 P8 F10 87.5(14) . . ? F12 P8 F10 93.1(14) . . ? F9 P8 F7 178.9(9) . . ? F8 P8 F7 89.9(7) . . ? F11 P8 F7 90.2(7) . . ? F12 P8 F7 90.1(7) . . ? F10 P8 F7 89.0(7) . . ? F22 P9 F19 91.9(7) . . ? F22 P9 F21 91.5(7) . . ? F19 P9 F21 91.9(12) . . ? F22 P9 F17 91.2(7) . . ? F19 P9 F17 85.3(12) . . ? F21 P9 F17 176.2(10) . . ? F22 P9 F18 178.1(8) . . ? F19 P9 F18 90.0(7) . . ? F21 P9 F18 88.5(7) . . ? F17 P9 F18 88.9(7) . . ? F22 P9 F20 89.0(7) . . ? F19 P9 F20 175.1(14) . . ? F21 P9 F20 92.9(13) . . ? F17 P9 F20 89.9(12) . . ? F18 P9 F20 89.1(7) . . ? C142 O8 H8 109.5 . . ? C143 O9 H9 109.5 . . ? O8 C142 H1 109.5 . . ? O8 C142 H2 109.4 . . ? H1 C142 H2 109.5 . . ? O8 C142 H3 109.5 . . ? H1 C142 H3 109.5 . . ? H2 C142 H3 109.5 . . ? O9 C143 H14F 109.5 . . ? O9 C143 H14G 109.5 . . ? H14F C143 H14G 109.5 . . ? O9 C143 H14H 109.5 . . ? H14F C143 H14H 109.5 . . ? H14G C143 H14H 109.5 . . ? C144 O10 H10 109.5 . . ? O10 C144 H14I 109.5 . . ? O10 C144 H14J 109.5 . . ? H14I C144 H14J 109.5 . . ? O10 C144 H14K 109.5 . . ? H14I C144 H14K 109.5 . . ? H14J C144 H14K 109.5 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 3.328 _refine_diff_density_min -1.609 _refine_diff_density_rms 0.195 _database_code_depnum_ccdc_archive 'CCDC 962936' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C140 H168 Ag2 Au6 O6 P6, 2(F6 P), 4(C H2 Cl2), 2(C H4 O)' _chemical_formula_sum 'C146 H184 Ag2 Au6 Cl8 F12 O8 P8' _chemical_formula_weight 4223.83 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Ag Ag -0.8971 1.1015 '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 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 15.6391(7) _cell_length_b 24.0712(10) _cell_length_c 20.4371(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.928(2) _cell_angle_gamma 90.00 _cell_volume 7692.6(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9325 _cell_measurement_theta_min 2.54 _cell_measurement_theta_max 35.30 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.56 _exptl_crystal_size_min 0.41 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.824 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4112 _exptl_absorpt_coefficient_mu 6.237 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.1130 _exptl_absorpt_correction_T_max 0.1842 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'flat graphite crystal' _diffrn_measurement_device_type 'Bruker SMART APEX II CCD' _diffrn_measurement_device '62mm x 62mm CCD camera on three-circle goniostat' _diffrn_detector_area_resol_mean 16 # 8 for binned mode _diffrn_measurement_method '\f scans and \w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 80141 _diffrn_reflns_av_R_equivalents 0.0345 _diffrn_reflns_av_sigmaI/netI 0.0542 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.55 _diffrn_reflns_theta_max 25.50 _reflns_number_total 28312 _reflns_number_gt 26921 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker AXS, 2010)' _computing_cell_refinement 'SAINT (Bruker AXS, 2009)' _computing_data_reduction 'SAINT (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond v.3.2g (Brandenburg, 2011)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.6459P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.000(2) _refine_ls_number_reflns 28312 _refine_ls_number_parameters 1715 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0271 _refine_ls_R_factor_gt 0.0243 _refine_ls_wR_factor_ref 0.0625 _refine_ls_wR_factor_gt 0.0610 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.043 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.8430(4) 0.3453(2) 0.2071(3) 0.0279(12) Uani 1 1 d . . . C2 C 0.8106(3) 0.3776(2) 0.2451(3) 0.0265(12) Uani 1 1 d . . . C3 C 0.6922(4) 0.0170(2) 0.2718(2) 0.0242(11) Uani 1 1 d . . . C4 C 0.6419(4) 0.0014(2) 0.3116(3) 0.0284(12) Uani 1 1 d . . . C5 C 0.6797(3) -0.0722(2) 0.1240(3) 0.0258(11) Uani 1 1 d . . . C6 C 0.6041(4) -0.0659(2) 0.1324(3) 0.0282(12) Uani 1 1 d . . . C7 C 0.7695(3) 0.2730(2) 0.3837(3) 0.0261(12) Uani 1 1 d . . . C8 C 0.6929(4) 0.2822(2) 0.3814(2) 0.0281(12) Uani 1 1 d . . . C9 C 0.7224(3) 0.1879(2) 0.2332(2) 0.0241(11) Uani 1 1 d . . . C10 C 0.6751(4) 0.2139(2) 0.1961(3) 0.0266(12) Uani 1 1 d . . . C11 C 0.7319(4) -0.1553(3) 0.3035(3) 0.0305(13) Uani 1 1 d . . . C12 C 0.6798(4) -0.1800(2) 0.2695(3) 0.0284(12) Uani 1 1 d . . . C13 C 0.7722(4) 0.4213(2) 0.2869(3) 0.0287(12) Uani 1 1 d . . . C14 C 0.8020(4) 0.4809(2) 0.2670(3) 0.0319(13) Uani 1 1 d . . . C15 C 0.9006(4) 0.4789(3) 0.2653(3) 0.0335(13) Uani 1 1 d . . . H15A H 0.9238 0.5135 0.2461 0.040 Uiso 1 1 calc R . . H15B H 0.9203 0.4468 0.2393 0.040 Uiso 1 1 calc R . . C16 C 0.9297(4) 0.4730(3) 0.3384(3) 0.0372(14) Uani 1 1 d . . . H16A H 0.9611 0.4378 0.3461 0.045 Uiso 1 1 calc R . . H16B H 0.9658 0.5046 0.3527 0.045 Uiso 1 1 calc R . . C17 C 0.8424(4) 0.4731(2) 0.3728(3) 0.0311(13) Uani 1 1 d . . . H17 H 0.8465 0.4827 0.4204 0.037 Uiso 1 1 calc R . . C18 C 0.8003(4) 0.4179(2) 0.3598(3) 0.0302(13) Uani 1 1 d . . . H18A H 0.7504 0.4125 0.3883 0.036 Uiso 1 1 calc R . . H18B H 0.8411 0.3870 0.3671 0.036 Uiso 1 1 calc R . . C19 C 0.7890(4) 0.5147(3) 0.3323(3) 0.0374(14) Uani 1 1 d . . . C20 C 0.7603(5) 0.5025(3) 0.2044(3) 0.0410(15) Uani 1 1 d . . . H20A H 0.6980 0.5027 0.2091 0.061 Uiso 1 1 calc R . . H20B H 0.7757 0.4783 0.1679 0.061 Uiso 1 1 calc R . . H20C H 0.7803 0.5403 0.1959 0.061 Uiso 1 1 calc R . . C21 C 0.8259(5) 0.5729(3) 0.3296(4) 0.0501(18) Uani 1 1 d . . . H21A H 0.7883 0.5966 0.3028 0.075 Uiso 1 1 calc R . . H21B H 0.8828 0.5717 0.3102 0.075 Uiso 1 1 calc R . . H21C H 0.8304 0.5882 0.3740 0.075 Uiso 1 1 calc R . . C22 C 0.6965(5) 0.5200(3) 0.3552(4) 0.0492(18) Uani 1 1 d . . . H22A H 0.6703 0.4830 0.3571 0.074 Uiso 1 1 calc R . . H22B H 0.6640 0.5433 0.3243 0.074 Uiso 1 1 calc R . . H22C H 0.6960 0.5370 0.3987 0.074 Uiso 1 1 calc R . . C23 C 0.5763(4) -0.0087(2) 0.3607(3) 0.0297(12) Uani 1 1 d . . . C24 C 0.5432(4) 0.0474(2) 0.3904(3) 0.0305(12) Uani 1 1 d . . . C25 C 0.6225(4) 0.0796(3) 0.4126(3) 0.0358(14) Uani 1 1 d . . . H25A H 0.6075 0.1183 0.4243 0.043 Uiso 1 1 calc R . . H25B H 0.6657 0.0803 0.3778 0.043 Uiso 1 1 calc R . . C26 C 0.6567(4) 0.0472(3) 0.4738(3) 0.0376(14) Uani 1 1 d . . . H26A H 0.7148 0.0324 0.4667 0.045 Uiso 1 1 calc R . . H26B H 0.6573 0.0709 0.5134 0.045 Uiso 1 1 calc R . . C27 C 0.5904(4) -0.0002(3) 0.4794(3) 0.0333(13) Uani 1 1 d . . . H27 H 0.5887 -0.0179 0.5236 0.040 Uiso 1 1 calc R . . C28 C 0.6083(4) -0.0409(3) 0.4234(3) 0.0332(13) Uani 1 1 d . . . H28A H 0.5762 -0.0760 0.4290 0.040 Uiso 1 1 calc R . . H28B H 0.6701 -0.0494 0.4210 0.040 Uiso 1 1 calc R . . C29 C 0.5057(4) 0.0285(3) 0.4581(3) 0.0364(14) Uani 1 1 d . . . C30 C 0.4849(4) 0.0808(3) 0.3437(3) 0.0414(16) Uani 1 1 d . . . H30A H 0.4351 0.0582 0.3312 0.062 Uiso 1 1 calc R . . H30B H 0.5166 0.0908 0.3045 0.062 Uiso 1 1 calc R . . H30C H 0.4657 0.1146 0.3658 0.062 Uiso 1 1 calc R . . C31 C 0.4274(4) -0.0089(3) 0.4541(3) 0.0443(17) Uani 1 1 d . . . H31A H 0.4398 -0.0412 0.4268 0.066 Uiso 1 1 calc R . . H31B H 0.3792 0.0118 0.4348 0.066 Uiso 1 1 calc R . . H31C H 0.4125 -0.0213 0.4982 0.066 Uiso 1 1 calc R . . C32 C 0.4801(5) 0.0771(3) 0.5006(4) 0.0511(19) Uani 1 1 d . . . H32A H 0.4267 0.0932 0.4835 0.077 Uiso 1 1 calc R . . H32B H 0.5253 0.1054 0.5002 0.077 Uiso 1 1 calc R . . H32C H 0.4719 0.0643 0.5455 0.077 Uiso 1 1 calc R . . C33 C 0.5123(3) -0.0561(2) 0.1426(3) 0.0262(12) Uani 1 1 d . . . C34 C 0.4563(3) -0.0775(2) 0.0841(3) 0.0283(12) Uani 1 1 d . . . C35 C 0.4953(4) -0.0528(3) 0.0224(3) 0.0356(14) Uani 1 1 d . . . H35A H 0.4691 -0.0693 -0.0176 0.043 Uiso 1 1 calc R . . H35B H 0.5578 -0.0589 0.0218 0.043 Uiso 1 1 calc R . . C36 C 0.4740(4) 0.0106(3) 0.0272(3) 0.0395(15) Uani 1 1 d . . . H36A H 0.5268 0.0333 0.0300 0.047 Uiso 1 1 calc R . . H36B H 0.4391 0.0231 -0.0109 0.047 Uiso 1 1 calc R . . C37 C 0.4234(4) 0.0140(3) 0.0907(3) 0.0366(14) Uani 1 1 d . . . H37 H 0.3867 0.0478 0.0946 0.044 Uiso 1 1 calc R . . C38 C 0.4872(4) 0.0058(2) 0.1468(3) 0.0310(13) Uani 1 1 d . . . H38A H 0.4607 0.0142 0.1894 0.037 Uiso 1 1 calc R . . H38B H 0.5379 0.0300 0.1415 0.037 Uiso 1 1 calc R . . C39 C 0.3733(4) -0.0420(3) 0.0900(3) 0.0335(13) Uani 1 1 d . . . C40 C 0.4457(4) -0.1398(2) 0.0810(3) 0.0335(13) Uani 1 1 d . . . H40A H 0.4201 -0.1530 0.1217 0.050 Uiso 1 1 calc R . . H40B H 0.5017 -0.1573 0.0757 0.050 Uiso 1 1 calc R . . H40C H 0.4083 -0.1495 0.0438 0.050 Uiso 1 1 calc R . . C41 C 0.3114(4) -0.0469(3) 0.0319(4) 0.0482(18) Uani 1 1 d . . . H41A H 0.3423 -0.0406 -0.0088 0.072 Uiso 1 1 calc R . . H41B H 0.2660 -0.0190 0.0359 0.072 Uiso 1 1 calc R . . H41C H 0.2860 -0.0841 0.0312 0.072 Uiso 1 1 calc R . . C42 C 0.3211(4) -0.0524(3) 0.1506(4) 0.0418(15) Uani 1 1 d . . . H42A H 0.3584 -0.0501 0.1895 0.063 Uiso 1 1 calc R . . H42B H 0.2952 -0.0894 0.1481 0.063 Uiso 1 1 calc R . . H42C H 0.2760 -0.0243 0.1536 0.063 Uiso 1 1 calc R . . C43 C 0.5990(4) 0.2887(2) 0.3726(3) 0.0279(12) Uani 1 1 d . . . C44 C 0.5528(4) 0.3179(3) 0.4310(3) 0.0327(13) Uani 1 1 d . . . C45 C 0.5877(4) 0.2890(3) 0.4923(3) 0.0375(14) Uani 1 1 d . . . H45A H 0.5707 0.3092 0.5322 0.045 Uiso 1 1 calc R . . H45B H 0.6508 0.2865 0.4915 0.045 Uiso 1 1 calc R . . C46 C 0.5464(5) 0.2302(3) 0.4897(3) 0.0414(15) Uani 1 1 d . . . H46A H 0.5904 0.2008 0.4868 0.050 Uiso 1 1 calc R . . H46B H 0.5107 0.2233 0.5284 0.050 Uiso 1 1 calc R . . C47 C 0.4917(4) 0.2333(3) 0.4269(3) 0.0348(14) Uani 1 1 d . . . H47 H 0.4447 0.2051 0.4244 0.042 Uiso 1 1 calc R . . C48 C 0.5531(4) 0.2315(2) 0.3687(3) 0.0275(12) Uani 1 1 d . . . H48A H 0.5212 0.2274 0.3267 0.033 Uiso 1 1 calc R . . H48B H 0.5945 0.2006 0.3734 0.033 Uiso 1 1 calc R . . C49 C 0.4604(4) 0.2941(3) 0.4259(3) 0.0363(14) Uani 1 1 d . . . C50 C 0.5632(4) 0.3799(3) 0.4326(4) 0.0435(16) Uani 1 1 d . . . H50A H 0.5405 0.3959 0.3918 0.065 Uiso 1 1 calc R . . H50B H 0.6240 0.3892 0.4375 0.065 Uiso 1 1 calc R . . H50C H 0.5318 0.3951 0.4697 0.065 Uiso 1 1 calc R . . C51 C 0.4049(4) 0.3103(3) 0.4843(4) 0.0462(17) Uani 1 1 d . . . H51A H 0.4353 0.3011 0.5252 0.069 Uiso 1 1 calc R . . H51B H 0.3508 0.2899 0.4820 0.069 Uiso 1 1 calc R . . H51C H 0.3934 0.3504 0.4830 0.069 Uiso 1 1 calc R . . C52 C 0.4077(4) 0.3095(3) 0.3660(4) 0.0476(18) Uani 1 1 d . . . H52A H 0.4399 0.3008 0.3266 0.071 Uiso 1 1 calc R . . H52B H 0.3949 0.3494 0.3669 0.071 Uiso 1 1 calc R . . H52C H 0.3541 0.2884 0.3657 0.071 Uiso 1 1 calc R . . C53 C 0.6126(3) 0.2408(2) 0.1515(3) 0.0247(11) Uani 1 1 d . . . C54 C 0.5378(4) 0.2012(2) 0.1333(3) 0.0289(12) Uani 1 1 d . . . C55 C 0.5778(4) 0.1475(3) 0.1073(3) 0.0375(14) Uani 1 1 d . . . H55A H 0.5341 0.1180 0.1022 0.045 Uiso 1 1 calc R . . H55B H 0.6237 0.1341 0.1374 0.045 Uiso 1 1 calc R . . C56 C 0.6151(4) 0.1640(3) 0.0396(3) 0.0404(15) Uani 1 1 d . . . H56A H 0.6779 0.1589 0.0390 0.048 Uiso 1 1 calc R . . H56B H 0.5886 0.1420 0.0037 0.048 Uiso 1 1 calc R . . C57 C 0.5907(4) 0.2256(3) 0.0343(3) 0.0293(12) Uani 1 1 d . . . H57 H 0.5916 0.2409 -0.0112 0.035 Uiso 1 1 calc R . . C58 C 0.6492(3) 0.2563(2) 0.0834(2) 0.0255(11) Uani 1 1 d . . . H58A H 0.6469 0.2969 0.0762 0.031 Uiso 1 1 calc R . . H58B H 0.7092 0.2437 0.0797 0.031 Uiso 1 1 calc R . . C59 C 0.5028(4) 0.2281(3) 0.0670(3) 0.0295(13) Uani 1 1 d . . . C60 C 0.4745(4) 0.1925(3) 0.1865(3) 0.0414(16) Uani 1 1 d . . . H60A H 0.4522 0.2285 0.2007 0.062 Uiso 1 1 calc R . . H60B H 0.5026 0.1739 0.2237 0.062 Uiso 1 1 calc R . . H60C H 0.4273 0.1694 0.1700 0.062 Uiso 1 1 calc R . . C61 C 0.4350(4) 0.1919(3) 0.0334(3) 0.0450(17) Uani 1 1 d . . . H61A H 0.4566 0.1538 0.0295 0.068 Uiso 1 1 calc R . . H61B H 0.4219 0.2067 -0.0102 0.068 Uiso 1 1 calc R . . H61C H 0.3830 0.1918 0.0595 0.068 Uiso 1 1 calc R . . C62 C 0.4650(4) 0.2861(3) 0.0720(3) 0.0402(16) Uani 1 1 d . . . H62A H 0.4099 0.2842 0.0941 0.060 Uiso 1 1 calc R . . H62B H 0.4566 0.3016 0.0280 0.060 Uiso 1 1 calc R . . H62C H 0.5042 0.3099 0.0973 0.060 Uiso 1 1 calc R . . C63 C 0.6202(3) -0.2153(2) 0.2321(3) 0.0249(11) Uani 1 1 d . . . C64 C 0.6163(4) -0.2760(2) 0.2592(3) 0.0273(12) Uani 1 1 d . . . C65 C 0.7096(4) -0.2950(3) 0.2692(3) 0.0338(13) Uani 1 1 d . . . H65A H 0.7122 -0.3306 0.2935 0.041 Uiso 1 1 calc R . . H65B H 0.7431 -0.2668 0.2938 0.041 Uiso 1 1 calc R . . C66 C 0.7440(4) -0.3021(3) 0.1994(3) 0.0350(13) Uani 1 1 d . . . H66A H 0.7636 -0.3406 0.1917 0.042 Uiso 1 1 calc R . . H66B H 0.7918 -0.2761 0.1912 0.042 Uiso 1 1 calc R . . C67 C 0.6644(4) -0.2878(2) 0.1562(3) 0.0279(12) Uani 1 1 d . . . H67 H 0.6664 -0.3026 0.1105 0.033 Uiso 1 1 calc R . . C68 C 0.6507(4) -0.2244(2) 0.1608(3) 0.0265(11) Uani 1 1 d . . . H68A H 0.6068 -0.2118 0.1287 0.032 Uiso 1 1 calc R . . H68B H 0.7047 -0.2042 0.1530 0.032 Uiso 1 1 calc R . . C69 C 0.5900(4) -0.3102(2) 0.1971(3) 0.0301(13) Uani 1 1 d . . . C70 C 0.5637(4) -0.2819(3) 0.3211(3) 0.0348(14) Uani 1 1 d . . . H70A H 0.5051 -0.2692 0.3122 0.052 Uiso 1 1 calc R . . H70B H 0.5894 -0.2592 0.3561 0.052 Uiso 1 1 calc R . . H70C H 0.5629 -0.3209 0.3346 0.052 Uiso 1 1 calc R . . C71 C 0.5013(4) -0.2984(3) 0.1669(3) 0.0321(13) Uani 1 1 d . . . H71A H 0.4953 -0.2585 0.1587 0.048 Uiso 1 1 calc R . . H71B H 0.4571 -0.3106 0.1971 0.048 Uiso 1 1 calc R . . H71C H 0.4950 -0.3186 0.1254 0.048 Uiso 1 1 calc R . . C72 C 0.5930(5) -0.3735(3) 0.2081(4) 0.0440(16) Uani 1 1 d . . . H72A H 0.6483 -0.3836 0.2281 0.066 Uiso 1 1 calc R . . H72B H 0.5860 -0.3926 0.1661 0.066 Uiso 1 1 calc R . . H72C H 0.5468 -0.3844 0.2373 0.066 Uiso 1 1 calc R . . C73 C 1.0506(3) 0.2574(2) 0.0315(3) 0.0247(11) Uani 1 1 d . . . C74 C 1.0676(4) 0.2625(2) -0.0346(3) 0.0304(12) Uani 1 1 d . . . H74 H 1.0233 0.2571 -0.0663 0.036 Uiso 1 1 calc R . . C75 C 1.1498(4) 0.2756(3) -0.0540(3) 0.0339(13) Uani 1 1 d . . . H75 H 1.1620 0.2782 -0.0993 0.041 Uiso 1 1 calc R . . C76 C 1.2137(4) 0.2849(3) -0.0083(3) 0.0358(14) Uani 1 1 d . . . H76 H 1.2697 0.2938 -0.0222 0.043 Uiso 1 1 calc R . . C77 C 1.1968(4) 0.2813(3) 0.0586(3) 0.0389(15) Uani 1 1 d . . . H77 H 1.2403 0.2886 0.0904 0.047 Uiso 1 1 calc R . . C78 C 1.1156(4) 0.2668(3) 0.0772(3) 0.0307(13) Uani 1 1 d . . . H78 H 1.1037 0.2632 0.1225 0.037 Uiso 1 1 calc R . . C79 C 0.8710(3) 0.2405(2) -0.0068(3) 0.0262(12) Uani 1 1 d . . . C80 C 0.8471(5) 0.1932(3) -0.0418(3) 0.0405(15) Uani 1 1 d . . . H80 H 0.8748 0.1589 -0.0328 0.049 Uiso 1 1 calc R . . C81 C 0.7829(5) 0.1957(3) -0.0899(3) 0.0455(17) Uani 1 1 d . . . H81 H 0.7661 0.1630 -0.1127 0.055 Uiso 1 1 calc R . . C82 C 0.7444(4) 0.2450(3) -0.1041(3) 0.0396(15) Uani 1 1 d . . . H82 H 0.7011 0.2470 -0.1371 0.048 Uiso 1 1 calc R . . C83 C 0.7686(4) 0.2922(3) -0.0701(3) 0.0403(15) Uani 1 1 d . . . H83 H 0.7419 0.3267 -0.0803 0.048 Uiso 1 1 calc R . . C84 C 0.8305(4) 0.2901(3) -0.0220(3) 0.0337(13) Uani 1 1 d . . . H84 H 0.8458 0.3230 0.0012 0.040 Uiso 1 1 calc R . . C85 C 0.8429(3) 0.0494(2) 0.0460(3) 0.0242(11) Uani 1 1 d . . . C86 C 0.7561(4) 0.0430(3) 0.0320(3) 0.0359(14) Uani 1 1 d . . . H86 H 0.7158 0.0452 0.0662 0.043 Uiso 1 1 calc R . . C87 C 0.7281(5) 0.0333(3) -0.0323(3) 0.0499(18) Uani 1 1 d . . . H87 H 0.6688 0.0298 -0.0424 0.060 Uiso 1 1 calc R . . C88 C 0.7879(5) 0.0289(3) -0.0808(3) 0.0491(18) Uani 1 1 d . . . H88 H 0.7695 0.0220 -0.1246 0.059 Uiso 1 1 calc R . . C89 C 0.8734(4) 0.0345(3) -0.0669(3) 0.0404(15) Uani 1 1 d . . . H89 H 0.9137 0.0313 -0.1011 0.048 Uiso 1 1 calc R . . C90 C 0.9015(4) 0.0446(3) -0.0036(3) 0.0296(12) Uani 1 1 d . . . H90 H 0.9609 0.0482 0.0058 0.036 Uiso 1 1 calc R . . C91 C 1.0000(3) -0.0713(2) 0.0485(3) 0.0266(11) Uani 1 1 d . . . C92 C 1.0773(4) -0.0463(3) 0.0355(3) 0.0299(12) Uani 1 1 d . . . H92 H 1.1106 -0.0302 0.0698 0.036 Uiso 1 1 calc R . . C93 C 1.1061(4) -0.0450(3) -0.0293(3) 0.0338(13) Uani 1 1 d . . . H93 H 1.1583 -0.0269 -0.0390 0.041 Uiso 1 1 calc R . . C94 C 1.0598(4) -0.0694(3) -0.0782(3) 0.0329(13) Uani 1 1 d . . . H94 H 1.0799 -0.0686 -0.1218 0.040 Uiso 1 1 calc R . . C95 C 0.9837(4) -0.0954(3) -0.0645(3) 0.0345(14) Uani 1 1 d . . . H95 H 0.9519 -0.1130 -0.0987 0.041 Uiso 1 1 calc R . . C96 C 0.9537(4) -0.0960(2) -0.0021(3) 0.0295(12) Uani 1 1 d . . . H96 H 0.9006 -0.1135 0.0068 0.035 Uiso 1 1 calc R . . C97 C 0.9931(4) -0.1313(2) 0.1727(3) 0.0291(12) Uani 1 1 d . . . C98 C 1.0804(4) -0.1434(3) 0.1764(3) 0.0414(16) Uani 1 1 d . . . H98 H 1.1204 -0.1185 0.1579 0.050 Uiso 1 1 calc R . . C99 C 1.1091(5) -0.1909(3) 0.2066(3) 0.0493(19) Uani 1 1 d . . . H99 H 1.1685 -0.1987 0.2094 0.059 Uiso 1 1 calc R . . C100 C 1.0497(5) -0.2279(3) 0.2333(3) 0.0439(16) Uani 1 1 d . . . H100 H 1.0687 -0.2616 0.2526 0.053 Uiso 1 1 calc R . . C101 C 0.9642(5) -0.2152(3) 0.2314(3) 0.0434(16) Uani 1 1 d . . . H101 H 0.9244 -0.2397 0.2509 0.052 Uiso 1 1 calc R . . C102 C 0.9353(4) -0.1672(3) 0.2013(3) 0.0347(14) Uani 1 1 d . . . H102 H 0.8760 -0.1587 0.2002 0.042 Uiso 1 1 calc R . . C103 C 1.0854(4) 0.2831(2) 0.3014(3) 0.0278(12) Uani 1 1 d . . . C104 C 1.0429(4) 0.3307(3) 0.2833(3) 0.0320(13) Uani 1 1 d . . . H104 H 0.9857 0.3366 0.2967 0.038 Uiso 1 1 calc R . . C105 C 1.0828(4) 0.3696(3) 0.2461(3) 0.0367(14) Uani 1 1 d . . . H105 H 1.0529 0.4024 0.2337 0.044 Uiso 1 1 calc R . . C106 C 1.1665(4) 0.3621(3) 0.2261(3) 0.0383(14) Uani 1 1 d . . . H106 H 1.1937 0.3898 0.2008 0.046 Uiso 1 1 calc R . . C107 C 1.2098(4) 0.3143(3) 0.2433(3) 0.0347(14) Uani 1 1 d . . . H107 H 1.2663 0.3083 0.2286 0.042 Uiso 1 1 calc R . . C108 C 1.1697(4) 0.2744(3) 0.2827(3) 0.0352(13) Uani 1 1 d . . . H108 H 1.1996 0.2420 0.2963 0.042 Uiso 1 1 calc R . . C109 C 1.1019(4) 0.2203(3) 0.4217(3) 0.0299(13) Uani 1 1 d . . . C110 C 1.1734(4) 0.1871(3) 0.4182(3) 0.0406(15) Uani 1 1 d . . . H110 H 1.1870 0.1683 0.3788 0.049 Uiso 1 1 calc R . . C111 C 1.2257(5) 0.1817(4) 0.4745(4) 0.055(2) Uani 1 1 d . . . H111 H 1.2749 0.1587 0.4732 0.066 Uiso 1 1 calc R . . C112 C 1.2069(5) 0.2087(4) 0.5303(4) 0.056(2) Uani 1 1 d . . . H112 H 1.2440 0.2050 0.5674 0.068 Uiso 1 1 calc R . . C113 C 1.1371(6) 0.2405(3) 0.5343(3) 0.053(2) Uani 1 1 d . . . H113 H 1.1251 0.2591 0.5741 0.064 Uiso 1 1 calc R . . C114 C 1.0811(5) 0.2468(3) 0.4801(3) 0.0415(16) Uani 1 1 d . . . H114 H 1.0305 0.2684 0.4833 0.050 Uiso 1 1 calc R . . C115 C 0.9078(4) 0.1265(2) 0.4424(3) 0.0278(12) Uani 1 1 d . . . C116 C 0.9807(4) 0.1200(2) 0.4832(3) 0.0301(12) Uani 1 1 d . . . H116 H 1.0323 0.1059 0.4658 0.036 Uiso 1 1 calc R . . C117 C 0.9768(5) 0.1340(3) 0.5487(3) 0.0416(16) Uani 1 1 d . . . H117 H 1.0259 0.1300 0.5763 0.050 Uiso 1 1 calc R . . C118 C 0.8999(5) 0.1541(3) 0.5741(3) 0.0455(17) Uani 1 1 d . . . H118 H 0.8967 0.1628 0.6194 0.055 Uiso 1 1 calc R . . C119 C 0.8305(5) 0.1613(3) 0.5349(3) 0.0459(17) Uani 1 1 d . . . H119 H 0.7791 0.1755 0.5527 0.055 Uiso 1 1 calc R . . C120 C 0.8335(4) 0.1479(3) 0.4690(3) 0.0362(14) Uani 1 1 d . . . H120 H 0.7844 0.1534 0.4418 0.043 Uiso 1 1 calc R . . C121 C 0.8764(3) -0.0617(2) 0.5014(3) 0.0273(12) Uani 1 1 d . . . C122 C 0.8729(4) -0.0107(3) 0.5328(3) 0.0346(14) Uani 1 1 d . . . H122 H 0.8965 0.0212 0.5125 0.041 Uiso 1 1 calc R . . C123 C 0.8369(5) -0.0059(3) 0.5913(3) 0.0455(17) Uani 1 1 d . . . H123 H 0.8361 0.0294 0.6120 0.055 Uiso 1 1 calc R . . C124 C 0.8002(5) -0.0514(3) 0.6228(3) 0.0441(16) Uani 1 1 d . . . H124 H 0.7736 -0.0475 0.6641 0.053 Uiso 1 1 calc R . . C125 C 0.8040(5) -0.1014(3) 0.5922(3) 0.0474(17) Uani 1 1 d . . . H125 H 0.7810 -0.1330 0.6134 0.057 Uiso 1 1 calc R . . C126 C 0.8401(4) -0.1081(3) 0.5314(3) 0.0393(15) Uani 1 1 d . . . H126 H 0.8402 -0.1434 0.5104 0.047 Uiso 1 1 calc R . . C127 C 1.0155(4) -0.1158(2) 0.4320(3) 0.0277(12) Uani 1 1 d . . . C128 C 1.0725(4) -0.1078(3) 0.4826(3) 0.0365(14) Uani 1 1 d . . . H128 H 1.0629 -0.0791 0.5135 0.044 Uiso 1 1 calc R . . C129 C 1.1446(4) -0.1416(3) 0.4889(3) 0.0434(16) Uani 1 1 d . . . H129 H 1.1824 -0.1371 0.5253 0.052 Uiso 1 1 calc R . . C130 C 1.1607(4) -0.1807(3) 0.4435(3) 0.0421(16) Uani 1 1 d . . . H130 H 1.2112 -0.2025 0.4473 0.050 Uiso 1 1 calc R . . C131 C 1.1051(4) -0.1894(3) 0.3918(3) 0.0433(17) Uani 1 1 d . . . H131 H 1.1168 -0.2169 0.3599 0.052 Uiso 1 1 calc R . . C132 C 1.0315(5) -0.1573(3) 0.3870(3) 0.0420(16) Uani 1 1 d . . . H132 H 0.9916 -0.1640 0.3524 0.050 Uiso 1 1 calc R . . C133 C 0.9597(4) 0.1657(2) 0.0842(3) 0.0263(12) Uani 1 1 d . . . H13A H 0.9648 0.1429 0.0441 0.032 Uiso 1 1 calc R . . H13B H 1.0131 0.1613 0.1104 0.032 Uiso 1 1 calc R . . C134 C 0.8835(3) 0.1451(2) 0.1240(3) 0.0249(11) Uani 1 1 d . . . H13C H 0.8302 0.1604 0.1043 0.030 Uiso 1 1 calc R . . H13D H 0.8890 0.1600 0.1690 0.030 Uiso 1 1 calc R . . C135 C 0.9844(3) 0.0455(2) 0.1441(3) 0.0268(11) Uani 1 1 d . . . H13E H 1.0150 0.0468 0.1021 0.032 Uiso 1 1 calc R . . H13F H 1.0123 0.0729 0.1737 0.032 Uiso 1 1 calc R . . C136 C 0.9981(4) -0.0116(2) 0.1734(2) 0.0273(12) Uani 1 1 d . . . H13G H 0.9742 -0.0115 0.2179 0.033 Uiso 1 1 calc R . . H13H H 1.0605 -0.0178 0.1782 0.033 Uiso 1 1 calc R . . C137 C 1.0385(4) 0.1692(2) 0.2994(3) 0.0283(12) Uani 1 1 d . . . H13I H 1.0024 0.1757 0.2599 0.034 Uiso 1 1 calc R . . H13J H 1.0983 0.1664 0.2846 0.034 Uiso 1 1 calc R . . C138 C 1.0136(3) 0.1123(2) 0.3274(3) 0.0255(11) Uani 1 1 d . . . H13K H 1.0542 0.1034 0.3635 0.031 Uiso 1 1 calc R . . H13L H 1.0215 0.0841 0.2928 0.031 Uiso 1 1 calc R . . C139 C 0.8879(3) 0.0305(2) 0.3638(3) 0.0254(11) Uani 1 1 d . . . H13M H 0.8357 0.0244 0.3897 0.030 Uiso 1 1 calc R . . H13N H 0.8755 0.0165 0.3191 0.030 Uiso 1 1 calc R . . C140 C 0.9596(3) -0.0058(2) 0.3938(3) 0.0247(11) Uani 1 1 d . . . H14O H 0.9859 0.0140 0.4315 0.030 Uiso 1 1 calc R . . H14P H 1.0045 -0.0115 0.3608 0.030 Uiso 1 1 calc R . . C141 C 0.2438(7) 0.9903(5) 0.3323(6) 0.083(3) Uani 1 1 d . . . H14A H 0.2543 1.0170 0.2965 0.099 Uiso 1 1 calc R . . H14B H 0.2990 0.9729 0.3449 0.099 Uiso 1 1 calc R . . C142 C 0.3779(7) 0.5232(4) 0.2781(7) 0.098(4) Uani 1 1 d . . . H14C H 0.3306 0.5364 0.3056 0.118 Uiso 1 1 calc R . . H14D H 0.3973 0.5549 0.2514 0.118 Uiso 1 1 calc R . . C143 C 0.9028(9) 0.0983(7) 0.7644(9) 0.132(5) Uani 1 1 d U . . H14E H 0.8925 0.1150 0.7207 0.158 Uiso 1 1 calc R . . H14F H 0.8585 0.1132 0.7937 0.158 Uiso 1 1 calc R . . C144 C 0.1925(7) 0.1269(4) 0.9838(4) 0.075(3) Uani 1 1 d . . . H14G H 0.1850 0.1161 1.0301 0.090 Uiso 1 1 calc R . . H14H H 0.2047 0.1673 0.9826 0.090 Uiso 1 1 calc R . . O1 O 0.6802(2) 0.41397(16) 0.28252(19) 0.0295(9) Uani 1 1 d . . . H1O H 0.6613 0.4287 0.2473 0.044 Uiso 1 1 d R . . O2 O 0.5078(3) -0.04033(18) 0.33108(19) 0.0347(9) Uani 1 1 d . . . H2O H 0.5070 -0.0345 0.2901 0.052 Uiso 1 1 d R . . O3 O 0.4913(2) -0.08214(16) 0.20421(19) 0.0292(9) Uani 1 1 d . . . H3O H 0.4763 -0.1156 0.1975 0.044 Uiso 1 1 d R . . O4 O 0.5847(3) 0.31725(17) 0.31157(18) 0.0303(9) Uani 1 1 d . . . H4O H 0.6178 0.3452 0.3096 0.045 Uiso 1 1 d R . . O5 O 0.5846(3) 0.29083(16) 0.18235(18) 0.0296(8) Uani 1 1 d . . . H5O H 0.6180 0.3172 0.1722 0.044 Uiso 1 1 d R . . O6 O 0.5388(2) -0.18944(15) 0.23027(18) 0.0258(8) Uani 1 1 d . . . H6O H 0.5140 -0.1951 0.2664 0.039 Uiso 1 1 d R . . F1 F 0.2973(2) 0.07093(18) 0.2060(2) 0.0491(10) Uani 1 1 d . . . F2 F 0.2761(3) 0.1396(2) 0.1341(2) 0.0593(12) Uani 1 1 d . . . F3 F 0.1587(2) 0.07557(17) 0.23405(19) 0.0478(10) Uani 1 1 d . . . F4 F 0.2426(3) 0.15183(19) 0.2406(2) 0.0562(11) Uani 1 1 d . . . F5 F 0.1382(2) 0.14597(16) 0.16439(18) 0.0426(8) Uani 1 1 d . . . F6 F 0.1924(2) 0.06405(18) 0.1290(2) 0.0500(10) Uani 1 1 d . . . F7 F 0.7400(3) 0.1221(2) 0.6631(2) 0.0589(11) Uani 1 1 d . . . F8 F 0.6090(3) 0.1488(2) 0.6956(2) 0.0699(13) Uani 1 1 d . . . F9 F 0.7167(3) 0.1424(2) 0.7688(2) 0.0690(13) Uani 1 1 d . . . F10 F 0.6665(3) 0.2274(2) 0.7397(2) 0.0660(13) Uani 1 1 d . . . F11 F 0.6851(4) 0.2056(2) 0.6327(2) 0.0819(17) Uani 1 1 d . . . F12 F 0.7952(3) 0.1996(2) 0.7040(3) 0.0863(18) Uani 1 1 d . . . P1 P 0.94578(9) 0.23883(6) 0.06158(7) 0.0235(3) Uani 1 1 d . . . P2 P 0.87363(9) 0.06872(6) 0.12856(6) 0.0221(3) Uani 1 1 d . . . P3 P 0.95261(8) -0.07108(6) 0.12906(6) 0.0232(3) Uani 1 1 d . . . P4 P 1.03094(9) 0.23146(6) 0.35131(7) 0.0251(3) Uani 1 1 d . . . P5 P 0.90537(9) 0.10501(6) 0.35829(6) 0.0212(3) Uani 1 1 d . . . P6 P 0.92109(9) -0.07298(6) 0.42084(6) 0.0250(3) Uani 1 1 d . . . P7 P 0.70216(13) 0.17504(9) 0.70079(9) 0.0485(4) Uani 1 1 d . . . P8 P 0.21938(10) 0.10847(7) 0.18481(8) 0.0325(3) Uani 1 1 d . . . Cl1 Cl 0.17267(19) 0.93985(13) 0.30574(14) 0.0891(8) Uani 1 1 d . . . Cl2 Cl 0.1997(2) 1.02682(15) 0.40267(17) 0.1058(10) Uani 1 1 d . . . Cl3 Cl 0.4605(3) 0.5023(2) 0.32798(17) 0.1319(14) Uani 1 1 d . . . Cl4 Cl 0.3401(2) 0.47274(18) 0.22717(18) 0.1132(11) Uani 1 1 d . . . Cl5 Cl 0.9972(3) 0.12059(16) 0.7919(3) 0.1454(17) Uani 1 1 d . . . Cl6 Cl 0.88756(17) 0.03003(16) 0.75790(12) 0.0957(10) Uani 1 1 d . . . Cl7 Cl 0.28056(14) 0.08995(9) 0.95130(11) 0.0619(5) Uani 1 1 d . . . Cl8 Cl 0.09944(15) 0.11379(11) 0.94077(14) 0.0786(7) Uani 1 1 d . . . O7 O 0.6129(3) 0.4022(2) 0.1601(2) 0.0433(11) Uani 1 1 d . . . H7 H 0.6329 0.4134 0.1246 0.065 Uiso 1 1 calc R . . O8 O 0.4686(3) 0.84703(18) 0.3450(2) 0.0362(10) Uani 1 1 d . . . H8 H 0.4869 0.8798 0.3467 0.054 Uiso 1 1 calc R . . C146 C 0.3779(4) 0.8477(3) 0.3363(3) 0.0449(17) Uani 1 1 d . . . H14I H 0.3527 0.8726 0.3687 0.067 Uiso 1 1 calc R . . H14J H 0.3554 0.8100 0.3422 0.067 Uiso 1 1 calc R . . H14K H 0.3634 0.8608 0.2921 0.067 Uiso 1 1 calc R . . C145 C 0.5300(6) 0.4258(4) 0.1691(5) 0.076(3) Uani 1 1 d . . . H14L H 0.5077 0.4140 0.2114 0.114 Uiso 1 1 calc R . . H14M H 0.4913 0.4132 0.1339 0.114 Uiso 1 1 calc R . . H14N H 0.5342 0.4664 0.1680 0.114 Uiso 1 1 calc R . . Ag1 Ag 0.77234(3) 0.276604(18) 0.26312(2) 0.02652(9) Uani 1 1 d . . . Ag2 Ag 0.69299(3) -0.078438(18) 0.24235(2) 0.02837(9) Uani 1 1 d . . . Au1 Au 0.895385(13) 0.294005(8) 0.142169(10) 0.02471(5) Uani 1 1 d . . . Au2 Au 0.893106(13) 0.254051(9) 0.373530(10) 0.02516(5) Uani 1 1 d . . . Au3 Au 0.805593(12) 0.147809(8) 0.293016(9) 0.02166(5) Uani 1 1 d . . . Au4 Au 0.778396(13) 0.041691(8) 0.205270(9) 0.02200(5) Uani 1 1 d . . . Au5 Au 0.807607(13) -0.070687(9) 0.124381(10) 0.02419(5) Uani 1 1 d . . . Au6 Au 0.821368(14) -0.114371(9) 0.355714(10) 0.02662(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.026(3) 0.027(3) 0.030(3) -0.004(2) 0.004(2) 0.005(2) C2 0.024(3) 0.025(3) 0.030(3) 0.012(2) -0.005(2) 0.000(2) C3 0.030(3) 0.021(3) 0.023(3) 0.004(2) 0.008(2) -0.004(2) C4 0.032(3) 0.021(3) 0.033(3) -0.001(2) -0.004(2) 0.004(2) C5 0.019(3) 0.024(3) 0.034(3) 0.000(2) -0.002(2) 0.003(2) C6 0.033(3) 0.022(3) 0.029(3) 0.001(2) -0.005(2) -0.002(2) C7 0.023(3) 0.027(3) 0.028(3) -0.002(2) 0.001(2) 0.005(2) C8 0.038(3) 0.024(3) 0.022(3) -0.004(2) 0.006(2) 0.002(2) C9 0.027(3) 0.021(3) 0.024(3) -0.002(2) -0.003(2) 0.005(2) C10 0.031(3) 0.024(3) 0.024(3) -0.004(2) 0.001(2) -0.002(2) C11 0.031(3) 0.031(3) 0.030(3) 0.000(2) -0.001(2) -0.006(3) C12 0.034(3) 0.027(3) 0.025(3) 0.007(2) 0.006(2) 0.006(3) C13 0.028(3) 0.027(3) 0.031(3) 0.003(2) -0.001(2) 0.005(2) C14 0.033(3) 0.025(3) 0.038(3) 0.000(2) -0.001(2) 0.013(3) C15 0.035(3) 0.027(3) 0.038(3) -0.003(2) 0.001(3) -0.001(3) C16 0.034(3) 0.034(4) 0.044(4) -0.003(3) -0.004(3) -0.003(3) C17 0.036(3) 0.027(3) 0.030(3) -0.005(2) -0.006(2) 0.006(3) C18 0.043(3) 0.022(3) 0.026(3) -0.004(2) -0.003(2) 0.004(3) C19 0.039(4) 0.039(4) 0.034(3) -0.002(3) -0.009(3) 0.009(3) C20 0.054(4) 0.028(4) 0.040(4) 0.007(3) -0.003(3) 0.004(3) C21 0.052(4) 0.025(4) 0.072(5) -0.011(3) -0.017(4) 0.012(3) C22 0.051(4) 0.039(4) 0.057(4) -0.012(3) -0.013(3) 0.022(3) C23 0.024(3) 0.026(3) 0.039(3) 0.004(2) 0.004(2) -0.004(2) C24 0.034(3) 0.022(3) 0.037(3) 0.007(2) 0.009(2) 0.001(3) C25 0.043(4) 0.030(3) 0.035(3) -0.005(2) 0.015(3) -0.003(3) C26 0.035(3) 0.045(4) 0.033(3) -0.005(3) 0.001(2) -0.005(3) C27 0.036(3) 0.035(4) 0.028(3) 0.007(2) 0.009(2) 0.004(3) C28 0.037(3) 0.028(3) 0.035(3) 0.008(2) 0.003(2) 0.004(3) C29 0.040(3) 0.035(4) 0.034(3) 0.007(2) 0.015(3) 0.004(3) C30 0.042(4) 0.041(4) 0.041(4) 0.016(3) 0.004(3) 0.005(3) C31 0.027(3) 0.059(5) 0.047(4) 0.018(3) 0.012(3) 0.005(3) C32 0.065(5) 0.043(4) 0.047(4) 0.007(3) 0.032(3) 0.017(4) C33 0.020(3) 0.028(3) 0.031(3) 0.000(2) 0.003(2) 0.000(2) C34 0.021(3) 0.026(3) 0.038(3) 0.006(2) -0.006(2) -0.002(2) C35 0.034(3) 0.039(4) 0.033(3) 0.003(2) -0.006(2) 0.001(3) C36 0.038(4) 0.038(4) 0.043(4) 0.013(3) -0.005(3) -0.001(3) C37 0.027(3) 0.025(3) 0.058(4) 0.005(3) 0.003(3) 0.001(3) C38 0.032(3) 0.021(3) 0.040(3) 0.003(2) 0.005(2) -0.005(2) C39 0.024(3) 0.031(3) 0.046(3) 0.006(3) 0.001(2) 0.003(3) C40 0.031(3) 0.025(3) 0.044(3) -0.001(2) -0.009(3) 0.003(3) C41 0.025(3) 0.046(4) 0.073(5) 0.019(3) -0.013(3) 0.000(3) C42 0.025(3) 0.037(4) 0.063(4) 0.006(3) 0.008(3) 0.000(3) C43 0.026(3) 0.027(3) 0.030(3) -0.002(2) 0.003(2) 0.002(2) C44 0.028(3) 0.035(3) 0.035(3) -0.010(2) 0.005(2) 0.009(3) C45 0.034(3) 0.052(4) 0.027(3) -0.006(3) 0.005(2) -0.001(3) C46 0.054(4) 0.044(4) 0.026(3) 0.002(3) 0.011(3) 0.003(3) C47 0.032(3) 0.036(4) 0.036(3) -0.009(3) 0.011(3) -0.006(3) C48 0.030(3) 0.024(3) 0.028(3) -0.008(2) -0.001(2) -0.002(2) C49 0.025(3) 0.041(4) 0.044(3) -0.011(3) 0.010(2) 0.002(3) C50 0.041(4) 0.032(4) 0.058(4) -0.013(3) 0.018(3) -0.002(3) C51 0.030(3) 0.057(5) 0.052(4) -0.015(3) 0.016(3) -0.006(3) C52 0.027(3) 0.050(5) 0.066(5) -0.014(3) -0.007(3) 0.009(3) C53 0.022(3) 0.024(3) 0.028(3) 0.000(2) -0.005(2) 0.001(2) C54 0.029(3) 0.030(3) 0.027(3) 0.009(2) -0.003(2) -0.009(2) C55 0.056(4) 0.022(3) 0.034(3) 0.006(2) -0.020(3) -0.005(3) C56 0.046(4) 0.036(4) 0.039(3) -0.005(3) -0.004(3) 0.003(3) C57 0.029(3) 0.031(3) 0.028(3) 0.005(2) 0.000(2) -0.002(3) C58 0.024(3) 0.024(3) 0.028(3) 0.003(2) -0.001(2) 0.005(2) C59 0.028(3) 0.038(3) 0.022(3) 0.007(2) -0.008(2) -0.002(3) C60 0.044(4) 0.051(4) 0.029(3) 0.008(3) -0.005(3) -0.012(3) C61 0.044(4) 0.063(5) 0.027(3) 0.012(3) -0.012(3) -0.022(3) C62 0.032(3) 0.061(5) 0.028(3) 0.008(3) -0.008(2) 0.004(3) C63 0.025(3) 0.021(3) 0.029(3) 0.002(2) 0.000(2) 0.003(2) C64 0.026(3) 0.029(3) 0.027(3) 0.001(2) 0.001(2) 0.002(2) C65 0.040(4) 0.025(3) 0.036(3) 0.002(2) -0.009(3) 0.007(3) C66 0.036(3) 0.025(3) 0.044(3) -0.002(2) -0.001(3) 0.010(3) C67 0.030(3) 0.026(3) 0.027(3) -0.005(2) -0.003(2) 0.006(2) C68 0.026(3) 0.021(3) 0.032(3) -0.001(2) 0.004(2) 0.000(2) C69 0.038(3) 0.017(3) 0.036(3) -0.003(2) 0.003(2) 0.000(2) C70 0.043(4) 0.033(3) 0.029(3) 0.002(2) 0.007(3) 0.000(3) C71 0.033(3) 0.026(3) 0.037(3) -0.004(2) 0.000(2) -0.004(3) C72 0.053(4) 0.023(3) 0.056(4) -0.002(3) 0.002(3) 0.001(3) C73 0.025(3) 0.020(3) 0.028(3) 0.007(2) 0.002(2) 0.001(2) C74 0.031(3) 0.029(3) 0.032(3) 0.002(2) 0.003(2) 0.007(2) C75 0.031(3) 0.044(4) 0.026(3) 0.003(2) 0.007(2) 0.003(3) C76 0.022(3) 0.039(4) 0.047(4) 0.003(3) 0.009(2) 0.001(3) C77 0.026(3) 0.056(4) 0.034(3) 0.005(3) 0.000(2) 0.002(3) C78 0.026(3) 0.040(4) 0.026(3) 0.002(2) 0.000(2) -0.004(3) C79 0.017(3) 0.029(3) 0.032(3) 0.006(2) 0.002(2) 0.002(2) C80 0.054(4) 0.035(4) 0.032(3) 0.001(3) -0.009(3) 0.002(3) C81 0.059(5) 0.038(4) 0.040(4) 0.003(3) -0.012(3) -0.015(3) C82 0.029(3) 0.054(4) 0.035(3) 0.009(3) -0.007(2) -0.003(3) C83 0.034(3) 0.043(4) 0.044(4) 0.013(3) 0.002(3) 0.015(3) C84 0.034(3) 0.029(3) 0.038(3) 0.004(2) 0.004(2) 0.006(3) C85 0.026(3) 0.018(3) 0.029(3) -0.002(2) -0.006(2) 0.002(2) C86 0.029(3) 0.044(4) 0.034(3) -0.001(3) -0.004(2) 0.004(3) C87 0.041(4) 0.062(5) 0.046(4) -0.002(3) -0.011(3) -0.009(4) C88 0.058(5) 0.061(5) 0.028(3) -0.004(3) -0.013(3) -0.008(4) C89 0.051(4) 0.045(4) 0.025(3) -0.004(3) 0.002(3) 0.002(3) C90 0.033(3) 0.026(3) 0.030(3) 0.002(2) 0.000(2) 0.003(3) C91 0.026(3) 0.025(3) 0.029(3) -0.001(2) 0.001(2) 0.008(2) C92 0.028(3) 0.034(3) 0.027(3) -0.003(2) 0.002(2) 0.006(3) C93 0.024(3) 0.044(4) 0.034(3) 0.002(3) 0.005(2) 0.004(3) C94 0.038(3) 0.033(3) 0.029(3) -0.004(2) 0.004(2) 0.003(3) C95 0.044(4) 0.029(3) 0.030(3) -0.004(2) -0.003(3) 0.001(3) C96 0.034(3) 0.024(3) 0.031(3) -0.004(2) -0.001(2) 0.002(2) C97 0.039(3) 0.024(3) 0.025(3) -0.002(2) 0.004(2) 0.009(2) C98 0.029(3) 0.050(4) 0.045(4) 0.009(3) 0.005(3) 0.015(3) C99 0.045(4) 0.061(5) 0.042(4) 0.006(3) 0.002(3) 0.031(4) C100 0.065(5) 0.032(4) 0.035(3) 0.005(3) -0.006(3) 0.015(3) C101 0.064(5) 0.033(4) 0.033(3) 0.007(3) -0.017(3) -0.007(3) C102 0.044(4) 0.030(3) 0.030(3) -0.004(2) -0.012(3) 0.001(3) C103 0.026(3) 0.027(3) 0.030(3) 0.000(2) -0.003(2) -0.001(2) C104 0.024(3) 0.037(4) 0.035(3) 0.002(2) -0.002(2) 0.002(3) C105 0.042(4) 0.026(3) 0.041(3) 0.012(2) -0.007(3) 0.001(3) C106 0.046(4) 0.033(4) 0.036(3) 0.004(3) 0.004(3) -0.006(3) C107 0.026(3) 0.036(4) 0.043(3) 0.001(3) -0.001(2) -0.004(3) C108 0.032(3) 0.030(3) 0.044(3) -0.001(3) 0.001(3) 0.002(3) C109 0.027(3) 0.031(3) 0.032(3) 0.006(2) -0.003(2) -0.003(2) C110 0.026(3) 0.048(4) 0.047(4) 0.005(3) -0.007(3) -0.003(3) C111 0.030(4) 0.073(6) 0.062(5) 0.024(4) -0.012(3) -0.003(4) C112 0.058(5) 0.071(6) 0.039(4) 0.014(4) -0.024(3) -0.024(4) C113 0.086(6) 0.039(4) 0.034(4) 0.003(3) -0.013(3) -0.023(4) C114 0.052(4) 0.039(4) 0.033(3) 0.000(3) -0.010(3) -0.013(3) C115 0.036(3) 0.024(3) 0.024(3) 0.002(2) 0.006(2) 0.000(2) C116 0.036(3) 0.023(3) 0.032(3) 0.002(2) -0.002(2) -0.004(3) C117 0.058(4) 0.036(4) 0.030(3) -0.001(3) -0.008(3) -0.011(3) C118 0.073(5) 0.033(4) 0.030(3) -0.006(3) 0.003(3) -0.009(3) C119 0.057(4) 0.043(4) 0.038(4) -0.010(3) 0.021(3) 0.004(3) C120 0.043(4) 0.033(3) 0.033(3) 0.000(3) 0.002(2) 0.002(3) C121 0.026(3) 0.030(3) 0.025(3) -0.002(2) -0.005(2) 0.004(2) C122 0.044(4) 0.026(3) 0.033(3) 0.004(2) -0.001(3) -0.004(3) C123 0.068(5) 0.034(4) 0.035(3) -0.003(3) 0.009(3) 0.011(3) C124 0.050(4) 0.052(4) 0.031(3) -0.007(3) 0.008(3) 0.007(3) C125 0.051(4) 0.050(5) 0.041(4) 0.008(3) 0.015(3) -0.007(3) C126 0.044(4) 0.029(4) 0.045(4) 0.000(3) 0.008(3) -0.002(3) C127 0.032(3) 0.022(3) 0.030(3) 0.006(2) 0.002(2) 0.011(2) C128 0.036(3) 0.042(4) 0.031(3) -0.014(3) -0.010(2) 0.008(3) C129 0.047(4) 0.054(4) 0.029(3) -0.009(3) -0.011(3) 0.013(3) C130 0.037(4) 0.048(4) 0.041(4) 0.009(3) 0.000(3) 0.021(3) C131 0.042(4) 0.043(4) 0.044(4) -0.018(3) -0.014(3) 0.020(3) C132 0.046(4) 0.037(4) 0.042(3) -0.011(3) -0.016(3) 0.015(3) C133 0.029(3) 0.022(3) 0.027(3) 0.004(2) 0.001(2) 0.002(2) C134 0.026(3) 0.018(3) 0.030(3) -0.004(2) 0.003(2) 0.003(2) C135 0.026(3) 0.026(3) 0.028(3) 0.001(2) -0.001(2) 0.001(2) C136 0.030(3) 0.033(3) 0.019(3) -0.004(2) -0.002(2) 0.008(2) C137 0.027(3) 0.024(3) 0.034(3) -0.004(2) 0.001(2) -0.005(2) C138 0.027(3) 0.026(3) 0.024(3) 0.001(2) 0.001(2) 0.003(2) C139 0.024(3) 0.022(3) 0.031(3) 0.001(2) -0.004(2) 0.001(2) C140 0.025(3) 0.026(3) 0.023(3) -0.001(2) -0.001(2) 0.004(2) C141 0.072(6) 0.073(7) 0.103(8) 0.018(6) -0.007(5) 0.004(5) C142 0.082(7) 0.047(6) 0.165(12) -0.001(6) -0.011(7) 0.012(5) C143 0.119(8) 0.110(8) 0.166(9) 0.037(7) -0.016(7) -0.003(7) C144 0.117(8) 0.056(6) 0.052(5) -0.007(4) -0.006(5) 0.006(5) O1 0.028(2) 0.027(2) 0.034(2) 0.0018(16) -0.0012(16) 0.0027(17) O2 0.038(2) 0.036(3) 0.030(2) 0.0037(17) 0.0015(17) -0.0089(19) O3 0.029(2) 0.021(2) 0.038(2) 0.0010(16) 0.0045(16) -0.0012(16) O4 0.033(2) 0.030(2) 0.028(2) -0.0021(16) -0.0006(16) 0.0041(18) O5 0.037(2) 0.021(2) 0.031(2) 0.0025(16) -0.0019(16) 0.0053(18) O6 0.025(2) 0.022(2) 0.030(2) 0.0017(15) 0.0040(15) 0.0011(16) F1 0.031(2) 0.057(3) 0.059(2) -0.0047(19) -0.0051(17) 0.0210(19) F2 0.047(2) 0.079(3) 0.052(2) 0.010(2) 0.0092(18) -0.012(2) F3 0.041(2) 0.050(3) 0.052(2) 0.0165(18) 0.0050(17) 0.0026(19) F4 0.057(3) 0.053(3) 0.058(2) -0.021(2) -0.0128(19) 0.014(2) F5 0.0333(19) 0.037(2) 0.057(2) 0.0074(17) -0.0042(16) 0.0044(17) F6 0.042(2) 0.056(3) 0.052(2) -0.0133(18) -0.0083(17) 0.0015(19) F7 0.062(3) 0.057(3) 0.058(3) -0.001(2) 0.018(2) 0.012(2) F8 0.048(3) 0.085(4) 0.076(3) -0.021(3) -0.007(2) 0.010(3) F9 0.083(3) 0.072(3) 0.052(3) 0.000(2) -0.005(2) 0.007(3) F10 0.075(3) 0.061(3) 0.062(3) -0.017(2) 0.020(2) -0.003(3) F11 0.113(4) 0.079(4) 0.054(3) 0.008(2) 0.018(3) 0.046(3) F12 0.053(3) 0.066(4) 0.140(5) -0.008(3) 0.026(3) -0.018(3) P1 0.0242(7) 0.0204(7) 0.0259(7) 0.0024(5) 0.0015(5) 0.0005(6) P2 0.0227(7) 0.0212(7) 0.0224(6) -0.0003(5) 0.0006(5) 0.0008(6) P3 0.0202(7) 0.0237(7) 0.0257(6) -0.0011(5) -0.0007(5) 0.0038(6) P4 0.0232(7) 0.0247(8) 0.0272(7) -0.0013(5) 0.0000(5) 0.0006(6) P5 0.0212(7) 0.0199(7) 0.0222(6) -0.0001(5) -0.0012(5) 0.0008(5) P6 0.0266(7) 0.0239(7) 0.0245(7) -0.0002(5) -0.0041(5) 0.0024(6) P7 0.0477(11) 0.0491(12) 0.0490(11) -0.0007(8) 0.0124(8) 0.0032(9) P8 0.0252(8) 0.0350(9) 0.0374(8) 0.0004(6) 0.0039(6) 0.0051(7) Cl1 0.0892(18) 0.0840(19) 0.0942(19) 0.0009(14) 0.0003(14) -0.0014(15) Cl2 0.089(2) 0.114(3) 0.114(2) -0.0278(19) -0.0241(16) 0.0307(18) Cl3 0.150(3) 0.160(4) 0.084(2) -0.021(2) -0.039(2) 0.032(3) Cl4 0.0758(19) 0.150(3) 0.113(2) -0.023(2) -0.0042(16) 0.006(2) Cl5 0.111(3) 0.084(2) 0.241(5) -0.040(3) -0.019(3) 0.032(2) Cl6 0.0751(16) 0.158(3) 0.0535(13) -0.0198(15) -0.0059(11) 0.0171(18) Cl7 0.0588(12) 0.0480(12) 0.0784(13) 0.0130(9) -0.0117(10) -0.0012(9) Cl8 0.0586(13) 0.0668(15) 0.1111(19) -0.0153(13) 0.0222(12) -0.0051(11) O7 0.047(3) 0.040(3) 0.043(3) 0.000(2) 0.000(2) 0.003(2) O8 0.043(3) 0.030(2) 0.036(2) -0.0010(18) 0.0107(18) -0.0023(19) C146 0.030(3) 0.057(5) 0.048(4) 0.002(3) 0.007(3) -0.008(3) C145 0.081(6) 0.074(7) 0.073(6) -0.008(5) -0.016(5) 0.033(6) Ag1 0.0274(2) 0.0230(2) 0.0291(2) 0.00012(15) -0.00097(16) -0.00206(17) Ag2 0.0287(2) 0.0244(2) 0.0320(2) 0.00135(16) -0.00020(16) 0.00198(18) Au1 0.02583(11) 0.02085(11) 0.02754(10) -0.00070(8) 0.00289(8) 0.00025(8) Au2 0.02348(11) 0.02480(11) 0.02723(10) -0.00139(8) 0.00120(8) 0.00257(9) Au3 0.02100(10) 0.02071(10) 0.02321(9) 0.00086(7) -0.00144(7) 0.00228(8) Au4 0.02189(10) 0.02134(11) 0.02282(9) 0.00136(7) 0.00153(7) 0.00008(8) Au5 0.01950(10) 0.02440(11) 0.02865(10) -0.00086(8) -0.00046(7) 0.00137(8) Au6 0.02809(11) 0.02333(11) 0.02824(11) 0.00029(8) -0.00565(8) 0.00057(9) _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 C1 C2 1.215(8) . ? C1 Au1 1.998(5) . ? C1 Ag1 2.303(6) . ? C2 C13 1.489(8) . ? C2 Ag1 2.531(6) . ? C3 C4 1.200(8) . ? C3 Au4 2.020(5) . ? C3 Ag2 2.375(5) . ? C4 C23 1.468(8) . ? C4 Ag2 2.524(6) . ? C5 C6 1.206(8) . ? C5 Au5 2.001(5) . ? C5 Ag2 2.429(5) . ? C6 C33 1.473(8) . ? C6 Ag2 2.641(5) . ? C7 C8 1.218(8) . ? C7 Au2 2.001(5) . ? C7 Ag1 2.467(5) . ? C8 C43 1.484(8) . ? C9 C10 1.223(8) . ? C9 Au3 2.017(5) . ? C9 Ag1 2.350(5) . ? C10 C53 1.475(8) . ? C10 Ag1 2.529(5) . ? C11 C12 1.218(8) . ? C11 Au6 2.005(6) . ? C11 Ag2 2.309(6) . ? C12 C63 1.467(8) . ? C12 Ag2 2.517(6) . ? C13 O1 1.451(7) . ? C13 C18 1.549(7) . ? C13 C14 1.565(9) . ? C14 C20 1.517(8) . ? C14 C15 1.544(8) . ? C14 C19 1.577(9) . ? C15 C16 1.561(8) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.546(9) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.505(8) . ? C17 C19 1.537(8) . ? C17 H17 1.0000 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C21 1.518(10) . ? C19 C22 1.534(10) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 O2 1.439(7) . ? C23 C24 1.572(8) . ? C23 C28 1.572(8) . ? C24 C25 1.526(9) . ? C24 C30 1.536(8) . ? C24 C29 1.578(8) . ? C25 C26 1.562(9) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.546(9) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.535(9) . ? C27 C29 1.551(9) . ? C27 H27 1.0000 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C32 1.515(9) . ? C29 C31 1.522(10) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 O3 1.448(7) . ? C33 C38 1.545(8) . ? C33 C34 1.559(8) . ? C34 C40 1.510(8) . ? C34 C35 1.531(8) . ? C34 C39 1.561(8) . ? C35 C36 1.565(9) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.534(9) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.521(9) . ? C37 C39 1.558(9) . ? C37 H37 1.0000 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C42 1.516(9) . ? C39 C41 1.524(9) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 O4 1.438(7) . ? C43 C48 1.554(8) . ? C43 C44 1.571(8) . ? C44 C50 1.503(9) . ? C44 C45 1.524(9) . ? C44 C49 1.557(8) . ? C45 C46 1.558(10) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.533(9) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.540(8) . ? C47 C49 1.545(9) . ? C47 H47 1.0000 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C52 1.510(9) . ? C49 C51 1.537(8) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 O5 1.432(7) . ? C53 C54 1.549(7) . ? C53 C58 1.559(7) . ? C54 C60 1.497(8) . ? C54 C55 1.536(9) . ? C54 C59 1.592(7) . ? C55 C56 1.562(9) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.535(9) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C58 1.536(8) . ? C57 C59 1.540(8) . ? C57 H57 1.0000 . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C62 1.519(9) . ? C59 C61 1.526(8) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 O6 1.416(6) . ? C63 C68 1.556(7) . ? C63 C64 1.564(8) . ? C64 C70 1.525(8) . ? C64 C65 1.540(8) . ? C64 C69 1.564(8) . ? C65 C66 1.543(9) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C67 1.553(8) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C69 1.541(8) . ? C67 C68 1.543(8) . ? C67 H67 1.0000 . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 C71 1.535(8) . ? C69 C72 1.540(9) . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 C74 1.385(8) . ? C73 C78 1.388(8) . ? C73 P1 1.816(5) . ? C74 C75 1.388(8) . ? C74 H74 0.9500 . ? C75 C76 1.376(9) . ? C75 H75 0.9500 . ? C76 C77 1.398(9) . ? C76 H76 0.9500 . ? C77 C78 1.377(8) . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? C79 C84 1.386(8) . ? C79 C80 1.391(9) . ? C79 P1 1.808(6) . ? C80 C81 1.395(9) . ? C80 H80 0.9500 . ? C81 C82 1.361(10) . ? C81 H81 0.9500 . ? C82 C83 1.380(10) . ? C82 H82 0.9500 . ? C83 C84 1.370(9) . ? C83 H83 0.9500 . ? C84 H84 0.9500 . ? C85 C90 1.382(8) . ? C85 C86 1.392(8) . ? C85 P2 1.808(5) . ? C86 C87 1.398(9) . ? C86 H86 0.9500 . ? C87 C88 1.379(11) . ? C87 H87 0.9500 . ? C88 C89 1.369(10) . ? C88 H88 0.9500 . ? C89 C90 1.381(8) . ? C89 H89 0.9500 . ? C90 H90 0.9500 . ? C91 C92 1.380(8) . ? C91 C96 1.386(8) . ? C91 P3 1.818(5) . ? C92 C93 1.405(8) . ? C92 H92 0.9500 . ? C93 C94 1.358(9) . ? C93 H93 0.9500 . ? C94 C95 1.377(9) . ? C94 H94 0.9500 . ? C95 C96 1.368(8) . ? C95 H95 0.9500 . ? C96 H96 0.9500 . ? C97 C102 1.385(9) . ? C97 C98 1.397(8) . ? C97 P3 1.811(6) . ? C98 C99 1.371(10) . ? C98 H98 0.9500 . ? C99 C100 1.402(11) . ? C99 H99 0.9500 . ? C100 C101 1.372(10) . ? C100 H100 0.9500 . ? C101 C102 1.382(9) . ? C101 H101 0.9500 . ? C102 H102 0.9500 . ? C103 C104 1.373(8) . ? C103 C108 1.394(8) . ? C103 P4 1.827(6) . ? C104 C105 1.363(9) . ? C104 H104 0.9500 . ? C105 C106 1.389(9) . ? C105 H105 0.9500 . ? C106 C107 1.379(9) . ? C106 H106 0.9500 . ? C107 C108 1.406(9) . ? C107 H107 0.9500 . ? C108 H108 0.9500 . ? C109 C110 1.377(9) . ? C109 C114 1.397(9) . ? C109 P4 1.823(6) . ? C110 C111 1.406(9) . ? C110 H110 0.9500 . ? C111 C112 1.349(12) . ? C111 H111 0.9500 . ? C112 C113 1.338(12) . ? C112 H112 0.9500 . ? C113 C114 1.408(9) . ? C113 H113 0.9500 . ? C114 H114 0.9500 . ? C115 C120 1.390(9) . ? C115 C116 1.411(8) . ? C115 P5 1.794(6) . ? C116 C117 1.381(8) . ? C116 H116 0.9500 . ? C117 C118 1.405(11) . ? C117 H117 0.9500 . ? C118 C119 1.350(10) . ? C118 H118 0.9500 . ? C119 C120 1.387(9) . ? C119 H119 0.9500 . ? C120 H120 0.9500 . ? C121 C122 1.386(9) . ? C121 C126 1.400(9) . ? C121 P6 1.820(6) . ? C122 C123 1.333(9) . ? C122 H122 0.9500 . ? C123 C124 1.399(10) . ? C123 H123 0.9500 . ? C124 C125 1.359(10) . ? C124 H124 0.9500 . ? C125 C126 1.382(9) . ? C125 H125 0.9500 . ? C126 H126 0.9500 . ? C127 C128 1.368(8) . ? C127 C132 1.384(9) . ? C127 P6 1.812(5) . ? C128 C129 1.395(9) . ? C128 H128 0.9500 . ? C129 C130 1.348(10) . ? C129 H129 0.9500 . ? C130 C131 1.373(9) . ? C130 H130 0.9500 . ? C131 C132 1.388(9) . ? C131 H131 0.9500 . ? C132 H132 0.9500 . ? C133 C134 1.536(8) . ? C133 P1 1.832(6) . ? C133 H13A 0.9900 . ? C133 H13B 0.9900 . ? C134 P2 1.847(6) . ? C134 H13C 0.9900 . ? C134 H13D 0.9900 . ? C135 C136 1.514(8) . ? C135 P2 1.844(5) . ? C135 H13E 0.9900 . ? C135 H13F 0.9900 . ? C136 P3 1.831(6) . ? C136 H13G 0.9900 . ? C136 H13H 0.9900 . ? C137 C138 1.536(8) . ? C137 P4 1.842(6) . ? C137 H13I 0.9900 . ? C137 H13J 0.9900 . ? C138 P5 1.824(6) . ? C138 H13K 0.9900 . ? C138 H13L 0.9900 . ? C139 C140 1.541(7) . ? C139 P5 1.819(6) . ? C139 H13M 0.9900 . ? C139 H13N 0.9900 . ? C140 P6 1.814(6) . ? C140 H14O 0.9900 . ? C140 H14P 0.9900 . ? C141 Cl1 1.729(11) . ? C141 Cl2 1.830(12) . ? C141 H14A 0.9900 . ? C141 H14B 0.9900 . ? C142 Cl4 1.699(12) . ? C142 Cl3 1.709(12) . ? C142 H14C 0.9900 . ? C142 H14D 0.9900 . ? C143 Cl5 1.660(15) . ? C143 Cl6 1.667(16) . ? C143 H14E 0.9900 . ? C143 H14F 0.9900 . ? C144 Cl8 1.717(10) . ? C144 Cl7 1.778(10) . ? C144 H14G 0.9900 . ? C144 H14H 0.9900 . ? O1 H1O 0.8501 . ? O2 H2O 0.8498 . ? O3 H3O 0.8499 . ? O4 H4O 0.8500 . ? O5 H5O 0.8501 . ? O6 H6O 0.8501 . ? F1 P8 1.572(4) . ? F2 P8 1.566(4) . ? F3 P8 1.603(4) . ? F4 P8 1.583(4) . ? F5 P8 1.607(4) . ? F6 P8 1.615(4) . ? F7 P7 1.608(5) . ? F8 P7 1.590(5) . ? F9 P7 1.608(5) . ? F10 P7 1.595(5) . ? F11 P7 1.592(5) . ? F12 P7 1.570(5) . ? P1 Au1 2.2671(14) . ? P2 Au4 2.2749(14) . ? P3 Au5 2.2681(13) . ? P4 Au2 2.2760(14) . ? P5 Au3 2.2822(13) . ? P6 Au6 2.2647(14) . ? O7 C145 1.431(10) . ? O7 H7 0.8400 . ? O8 C146 1.426(8) . ? O8 H8 0.8400 . ? C146 H14I 0.9800 . ? C146 H14J 0.9800 . ? C146 H14K 0.9800 . ? C145 H14L 0.9800 . ? C145 H14M 0.9800 . ? C145 H14N 0.9800 . ? Ag1 Au2 2.9691(5) . ? Ag1 Au1 3.1847(5) . ? Ag1 Au3 3.2008(5) . ? Ag2 Au5 3.0332(5) . ? Ag2 Au6 3.1617(5) . ? Ag2 Au4 3.2791(5) . ? Au2 Au3 3.3238(3) . ? Au3 Au4 3.1459(3) . ? Au4 Au5 3.2068(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 Au1 178.0(5) . . ? C2 C1 Ag1 86.2(4) . . ? Au1 C1 Ag1 95.3(2) . . ? C1 C2 C13 174.6(6) . . ? C1 C2 Ag1 65.2(4) . . ? C13 C2 Ag1 119.8(4) . . ? C4 C3 Au4 178.8(5) . . ? C4 C3 Ag2 82.9(4) . . ? Au4 C3 Ag2 96.2(2) . . ? C3 C4 C23 171.3(6) . . ? C3 C4 Ag2 69.0(4) . . ? C23 C4 Ag2 119.2(4) . . ? C6 C5 Au5 168.2(5) . . ? C6 C5 Ag2 86.3(4) . . ? Au5 C5 Ag2 85.84(18) . . ? C5 C6 C33 178.0(6) . . ? C5 C6 Ag2 66.6(3) . . ? C33 C6 Ag2 113.4(4) . . ? C8 C7 Au2 171.4(5) . . ? C8 C7 Ag1 89.3(4) . . ? Au2 C7 Ag1 82.59(18) . . ? C7 C8 C43 173.6(6) . . ? C10 C9 Au3 176.9(5) . . ? C10 C9 Ag1 83.8(4) . . ? Au3 C9 Ag1 94.0(2) . . ? C9 C10 C53 174.6(6) . . ? C9 C10 Ag1 67.5(4) . . ? C53 C10 Ag1 117.4(4) . . ? C12 C11 Au6 177.2(5) . . ? C12 C11 Ag2 85.1(4) . . ? Au6 C11 Ag2 94.0(2) . . ? C11 C12 C63 173.8(6) . . ? C11 C12 Ag2 66.1(4) . . ? C63 C12 Ag2 120.1(4) . . ? O1 C13 C2 106.7(4) . . ? O1 C13 C18 108.6(5) . . ? C2 C13 C18 113.8(5) . . ? O1 C13 C14 113.2(4) . . ? C2 C13 C14 112.0(5) . . ? C18 C13 C14 102.6(5) . . ? C20 C14 C15 114.0(5) . . ? C20 C14 C13 114.0(5) . . ? C15 C14 C13 106.2(5) . . ? C20 C14 C19 118.5(5) . . ? C15 C14 C19 100.2(5) . . ? C13 C14 C19 102.1(5) . . ? C14 C15 C16 104.9(5) . . ? C14 C15 H15A 110.8 . . ? C16 C15 H15A 110.8 . . ? C14 C15 H15B 110.8 . . ? C16 C15 H15B 110.8 . . ? H15A C15 H15B 108.8 . . ? C17 C16 C15 100.9(5) . . ? C17 C16 H16A 111.6 . . ? C15 C16 H16A 111.6 . . ? C17 C16 H16B 111.6 . . ? C15 C16 H16B 111.6 . . ? H16A C16 H16B 109.4 . . ? C18 C17 C19 104.4(5) . . ? C18 C17 C16 107.7(5) . . ? C19 C17 C16 103.4(5) . . ? C18 C17 H17 113.5 . . ? C19 C17 H17 113.5 . . ? C16 C17 H17 113.5 . . ? C17 C18 C13 103.9(5) . . ? C17 C18 H18A 111.0 . . ? C13 C18 H18A 111.0 . . ? C17 C18 H18B 111.0 . . ? C13 C18 H18B 111.0 . . ? H18A C18 H18B 109.0 . . ? C21 C19 C22 107.2(6) . . ? C21 C19 C17 114.7(5) . . ? C22 C19 C17 113.3(6) . . ? C21 C19 C14 113.0(6) . . ? C22 C19 C14 115.8(5) . . ? C17 C19 C14 92.5(5) . . ? C14 C20 H20A 109.5 . . ? C14 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C14 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O2 C23 C4 108.9(5) . . ? O2 C23 C24 111.7(5) . . ? C4 C23 C24 111.0(5) . . ? O2 C23 C28 107.9(5) . . ? C4 C23 C28 115.0(5) . . ? C24 C23 C28 102.2(5) . . ? C25 C24 C30 113.0(5) . . ? C25 C24 C23 106.3(5) . . ? C30 C24 C23 114.0(5) . . ? C25 C24 C29 101.3(5) . . ? C30 C24 C29 118.0(5) . . ? C23 C24 C29 102.8(5) . . ? C24 C25 C26 104.5(5) . . ? C24 C25 H25A 110.9 . . ? C26 C25 H25A 110.9 . . ? C24 C25 H25B 110.9 . . ? C26 C25 H25B 110.9 . . ? H25A C25 H25B 108.9 . . ? C27 C26 C25 101.9(5) . . ? C27 C26 H26A 111.4 . . ? C25 C26 H26A 111.4 . . ? C27 C26 H26B 111.4 . . ? C25 C26 H26B 111.4 . . ? H26A C26 H26B 109.3 . . ? C28 C27 C26 106.6(5) . . ? C28 C27 C29 104.0(5) . . ? C26 C27 C29 102.7(5) . . ? C28 C27 H27 114.1 . . ? C26 C27 H27 114.1 . . ? C29 C27 H27 114.1 . . ? C27 C28 C23 103.5(5) . . ? C27 C28 H28A 111.1 . . ? C23 C28 H28A 111.1 . . ? C27 C28 H28B 111.1 . . ? C23 C28 H28B 111.1 . . ? H28A C28 H28B 109.0 . . ? C32 C29 C31 105.5(6) . . ? C32 C29 C27 114.6(6) . . ? C31 C29 C27 115.7(5) . . ? C32 C29 C24 112.7(5) . . ? C31 C29 C24 115.7(5) . . ? C27 C29 C24 92.7(4) . . ? C24 C30 H30A 109.5 . . ? C24 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C24 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O3 C33 C6 106.9(4) . . ? O3 C33 C38 107.9(4) . . ? C6 C33 C38 114.3(5) . . ? O3 C33 C34 113.1(4) . . ? C6 C33 C34 112.0(5) . . ? C38 C33 C34 102.8(4) . . ? C40 C34 C35 113.4(5) . . ? C40 C34 C33 114.8(5) . . ? C35 C34 C33 106.1(5) . . ? C40 C34 C39 117.2(5) . . ? C35 C34 C39 101.1(5) . . ? C33 C34 C39 102.6(5) . . ? C34 C35 C36 103.9(5) . . ? C34 C35 H35A 111.0 . . ? C36 C35 H35A 111.0 . . ? C34 C35 H35B 111.0 . . ? C36 C35 H35B 111.0 . . ? H35A C35 H35B 109.0 . . ? C37 C36 C35 102.5(5) . . ? C37 C36 H36A 111.3 . . ? C35 C36 H36A 111.3 . . ? C37 C36 H36B 111.3 . . ? C35 C36 H36B 111.3 . . ? H36A C36 H36B 109.2 . . ? C38 C37 C36 106.9(5) . . ? C38 C37 C39 102.7(5) . . ? C36 C37 C39 102.3(5) . . ? C38 C37 H37 114.5 . . ? C36 C37 H37 114.5 . . ? C39 C37 H37 114.5 . . ? C37 C38 C33 104.3(5) . . ? C37 C38 H38A 110.9 . . ? C33 C38 H38A 110.9 . . ? C37 C38 H38B 110.9 . . ? C33 C38 H38B 110.9 . . ? H38A C38 H38B 108.9 . . ? C42 C39 C41 106.3(5) . . ? C42 C39 C37 114.3(5) . . ? C41 C39 C37 112.8(5) . . ? C42 C39 C34 115.5(5) . . ? C41 C39 C34 114.6(5) . . ? C37 C39 C34 93.2(4) . . ? C34 C40 H40A 109.5 . . ? C34 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C34 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? O4 C43 C8 107.2(4) . . ? O4 C43 C48 108.3(4) . . ? C8 C43 C48 111.6(5) . . ? O4 C43 C44 112.3(5) . . ? C8 C43 C44 114.9(5) . . ? C48 C43 C44 102.5(4) . . ? C50 C44 C45 113.4(6) . . ? C50 C44 C49 117.7(5) . . ? C45 C44 C49 102.0(5) . . ? C50 C44 C43 114.2(5) . . ? C45 C44 C43 105.0(5) . . ? C49 C44 C43 102.9(5) . . ? C44 C45 C46 104.1(5) . . ? C44 C45 H45A 110.9 . . ? C46 C45 H45A 110.9 . . ? C44 C45 H45B 110.9 . . ? C46 C45 H45B 110.9 . . ? H45A C45 H45B 109.0 . . ? C47 C46 C45 102.1(5) . . ? C47 C46 H46A 111.4 . . ? C45 C46 H46A 111.4 . . ? C47 C46 H46B 111.4 . . ? C45 C46 H46B 111.4 . . ? H46A C46 H46B 109.2 . . ? C46 C47 C48 107.4(5) . . ? C46 C47 C49 103.3(5) . . ? C48 C47 C49 102.6(5) . . ? C46 C47 H47 114.1 . . ? C48 C47 H47 114.1 . . ? C49 C47 H47 114.1 . . ? C47 C48 C43 103.3(4) . . ? C47 C48 H48A 111.1 . . ? C43 C48 H48A 111.1 . . ? C47 C48 H48B 111.1 . . ? C43 C48 H48B 111.1 . . ? H48A C48 H48B 109.1 . . ? C52 C49 C51 105.1(5) . . ? C52 C49 C47 114.3(5) . . ? C51 C49 C47 114.5(6) . . ? C52 C49 C44 117.3(6) . . ? C51 C49 C44 112.9(5) . . ? C47 C49 C44 93.0(5) . . ? C44 C50 H50A 109.5 . . ? C44 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C44 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? O5 C53 C10 107.5(4) . . ? O5 C53 C54 112.8(4) . . ? C10 C53 C54 111.7(5) . . ? O5 C53 C58 108.1(4) . . ? C10 C53 C58 114.0(4) . . ? C54 C53 C58 102.7(4) . . ? C60 C54 C55 114.3(5) . . ? C60 C54 C53 114.7(5) . . ? C55 C54 C53 106.8(5) . . ? C60 C54 C59 117.0(5) . . ? C55 C54 C59 100.6(4) . . ? C53 C54 C59 101.7(4) . . ? C54 C55 C56 104.7(5) . . ? C54 C55 H55A 110.8 . . ? C56 C55 H55A 110.8 . . ? C54 C55 H55B 110.8 . . ? C56 C55 H55B 110.8 . . ? H55A C55 H55B 108.9 . . ? C57 C56 C55 102.2(5) . . ? C57 C56 H56A 111.3 . . ? C55 C56 H56A 111.3 . . ? C57 C56 H56B 111.3 . . ? C55 C56 H56B 111.3 . . ? H56A C56 H56B 109.2 . . ? C56 C57 C58 105.9(5) . . ? C56 C57 C59 103.3(5) . . ? C58 C57 C59 103.0(5) . . ? C56 C57 H57 114.5 . . ? C58 C57 H57 114.5 . . ? C59 C57 H57 114.5 . . ? C57 C58 C53 104.2(4) . . ? C57 C58 H58A 110.9 . . ? C53 C58 H58A 110.9 . . ? C57 C58 H58B 110.9 . . ? C53 C58 H58B 110.9 . . ? H58A C58 H58B 108.9 . . ? C62 C59 C61 106.8(5) . . ? C62 C59 C57 114.6(5) . . ? C61 C59 C57 113.7(5) . . ? C62 C59 C54 116.3(5) . . ? C61 C59 C54 112.1(5) . . ? C57 C59 C54 93.2(4) . . ? C54 C60 H60A 109.5 . . ? C54 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C54 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C59 C61 H61A 109.5 . . ? C59 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C59 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C59 C62 H62A 109.5 . . ? C59 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C59 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? O6 C63 C12 108.8(4) . . ? O6 C63 C68 109.1(4) . . ? C12 C63 C68 111.5(4) . . ? O6 C63 C64 112.3(4) . . ? C12 C63 C64 112.6(4) . . ? C68 C63 C64 102.4(4) . . ? C70 C64 C65 112.6(5) . . ? C70 C64 C63 113.9(5) . . ? C65 C64 C63 106.5(5) . . ? C70 C64 C69 119.1(5) . . ? C65 C64 C69 100.8(5) . . ? C63 C64 C69 102.4(4) . . ? C64 C65 C66 104.7(5) . . ? C64 C65 H65A 110.8 . . ? C66 C65 H65A 110.8 . . ? C64 C65 H65B 110.8 . . ? C66 C65 H65B 110.8 . . ? H65A C65 H65B 108.9 . . ? C65 C66 C67 102.3(5) . . ? C65 C66 H66A 111.3 . . ? C67 C66 H66A 111.3 . . ? C65 C66 H66B 111.3 . . ? C67 C66 H66B 111.3 . . ? H66A C66 H66B 109.2 . . ? C69 C67 C68 101.9(4) . . ? C69 C67 C66 102.7(5) . . ? C68 C67 C66 107.1(5) . . ? C69 C67 H67 114.6 . . ? C68 C67 H67 114.6 . . ? C66 C67 H67 114.6 . . ? C67 C68 C63 104.0(4) . . ? C67 C68 H68A 111.0 . . ? C63 C68 H68A 111.0 . . ? C67 C68 H68B 111.0 . . ? C63 C68 H68B 111.0 . . ? H68A C68 H68B 109.0 . . ? C71 C69 C72 105.5(5) . . ? C71 C69 C67 113.8(5) . . ? C72 C69 C67 113.8(5) . . ? C71 C69 C64 117.0(5) . . ? C72 C69 C64 113.2(5) . . ? C67 C69 C64 93.7(4) . . ? C64 C70 H70A 109.5 . . ? C64 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C64 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C69 C71 H71A 109.5 . . ? C69 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C69 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C69 C72 H72A 109.5 . . ? C69 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C69 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C74 C73 C78 119.5(5) . . ? C74 C73 P1 122.7(4) . . ? C78 C73 P1 117.8(4) . . ? C73 C74 C75 119.4(5) . . ? C73 C74 H74 120.3 . . ? C75 C74 H74 120.3 . . ? C76 C75 C74 120.6(5) . . ? C76 C75 H75 119.7 . . ? C74 C75 H75 119.7 . . ? C75 C76 C77 120.4(5) . . ? C75 C76 H76 119.8 . . ? C77 C76 H76 119.8 . . ? C78 C77 C76 118.5(6) . . ? C78 C77 H77 120.8 . . ? C76 C77 H77 120.8 . . ? C77 C78 C73 121.5(5) . . ? C77 C78 H78 119.2 . . ? C73 C78 H78 119.2 . . ? C84 C79 C80 118.2(5) . . ? C84 C79 P1 118.6(5) . . ? C80 C79 P1 123.0(5) . . ? C79 C80 C81 120.7(6) . . ? C79 C80 H80 119.6 . . ? C81 C80 H80 119.6 . . ? C82 C81 C80 119.9(6) . . ? C82 C81 H81 120.0 . . ? C80 C81 H81 120.0 . . ? C81 C82 C83 119.6(6) . . ? C81 C82 H82 120.2 . . ? C83 C82 H82 120.2 . . ? C84 C83 C82 121.1(6) . . ? C84 C83 H83 119.5 . . ? C82 C83 H83 119.5 . . ? C83 C84 C79 120.4(6) . . ? C83 C84 H84 119.8 . . ? C79 C84 H84 119.8 . . ? C90 C85 C86 119.7(5) . . ? C90 C85 P2 122.5(4) . . ? C86 C85 P2 117.6(4) . . ? C85 C86 C87 120.1(6) . . ? C85 C86 H86 120.0 . . ? C87 C86 H86 120.0 . . ? C88 C87 C86 118.9(6) . . ? C88 C87 H87 120.5 . . ? C86 C87 H87 120.5 . . ? C89 C88 C87 121.0(6) . . ? C89 C88 H88 119.5 . . ? C87 C88 H88 119.5 . . ? C88 C89 C90 120.4(6) . . ? C88 C89 H89 119.8 . . ? C90 C89 H89 119.8 . . ? C89 C90 C85 119.9(6) . . ? C89 C90 H90 120.1 . . ? C85 C90 H90 120.1 . . ? C92 C91 C96 119.6(5) . . ? C92 C91 P3 123.0(4) . . ? C96 C91 P3 117.4(4) . . ? C91 C92 C93 119.1(5) . . ? C91 C92 H92 120.5 . . ? C93 C92 H92 120.5 . . ? C94 C93 C92 120.6(6) . . ? C94 C93 H93 119.7 . . ? C92 C93 H93 119.7 . . ? C93 C94 C95 120.0(5) . . ? C93 C94 H94 120.0 . . ? C95 C94 H94 120.0 . . ? C96 C95 C94 120.4(5) . . ? C96 C95 H95 119.8 . . ? C94 C95 H95 119.8 . . ? C95 C96 C91 120.4(6) . . ? C95 C96 H96 119.8 . . ? C91 C96 H96 119.8 . . ? C102 C97 C98 119.4(6) . . ? C102 C97 P3 118.7(5) . . ? C98 C97 P3 121.8(5) . . ? C99 C98 C97 120.7(7) . . ? C99 C98 H98 119.7 . . ? C97 C98 H98 119.7 . . ? C98 C99 C100 119.4(6) . . ? C98 C99 H99 120.3 . . ? C100 C99 H99 120.3 . . ? C101 C100 C99 120.0(6) . . ? C101 C100 H100 120.0 . . ? C99 C100 H100 120.0 . . ? C100 C101 C102 120.6(7) . . ? C100 C101 H101 119.7 . . ? C102 C101 H101 119.7 . . ? C101 C102 C97 119.9(6) . . ? C101 C102 H102 120.0 . . ? C97 C102 H102 120.0 . . ? C104 C103 C108 120.4(6) . . ? C104 C103 P4 119.4(4) . . ? C108 C103 P4 120.2(5) . . ? C105 C104 C103 120.0(6) . . ? C105 C104 H104 120.0 . . ? C103 C104 H104 120.0 . . ? C104 C105 C106 121.1(6) . . ? C104 C105 H105 119.4 . . ? C106 C105 H105 119.4 . . ? C107 C106 C105 119.7(6) . . ? C107 C106 H106 120.2 . . ? C105 C106 H106 120.2 . . ? C106 C107 C108 119.6(6) . . ? C106 C107 H107 120.2 . . ? C108 C107 H107 120.2 . . ? C103 C108 C107 119.1(6) . . ? C103 C108 H108 120.4 . . ? C107 C108 H108 120.4 . . ? C110 C109 C114 120.6(6) . . ? C110 C109 P4 122.0(5) . . ? C114 C109 P4 117.4(5) . . ? C109 C110 C111 118.3(7) . . ? C109 C110 H110 120.9 . . ? C111 C110 H110 120.9 . . ? C112 C111 C110 121.0(8) . . ? C112 C111 H111 119.5 . . ? C110 C111 H111 119.5 . . ? C113 C112 C111 121.1(7) . . ? C113 C112 H112 119.5 . . ? C111 C112 H112 119.5 . . ? C112 C113 C114 120.7(7) . . ? C112 C113 H113 119.6 . . ? C114 C113 H113 119.6 . . ? C109 C114 C113 118.2(7) . . ? C109 C114 H114 120.9 . . ? C113 C114 H114 120.9 . . ? C120 C115 C116 118.8(5) . . ? C120 C115 P5 118.5(4) . . ? C116 C115 P5 122.6(4) . . ? C117 C116 C115 119.9(6) . . ? C117 C116 H116 120.1 . . ? C115 C116 H116 120.1 . . ? C116 C117 C118 119.6(6) . . ? C116 C117 H117 120.2 . . ? C118 C117 H117 120.2 . . ? C119 C118 C117 120.7(6) . . ? C119 C118 H118 119.7 . . ? C117 C118 H118 119.7 . . ? C118 C119 C120 120.5(6) . . ? C118 C119 H119 119.8 . . ? C120 C119 H119 119.8 . . ? C119 C120 C115 120.5(6) . . ? C119 C120 H120 119.7 . . ? C115 C120 H120 119.7 . . ? C122 C121 C126 119.0(5) . . ? C122 C121 P6 124.8(5) . . ? C126 C121 P6 116.1(4) . . ? C123 C122 C121 120.8(6) . . ? C123 C122 H122 119.6 . . ? C121 C122 H122 119.6 . . ? C122 C123 C124 121.9(6) . . ? C122 C123 H123 119.1 . . ? C124 C123 H123 119.1 . . ? C125 C124 C123 117.3(6) . . ? C125 C124 H124 121.4 . . ? C123 C124 H124 121.4 . . ? C124 C125 C126 122.7(7) . . ? C124 C125 H125 118.7 . . ? C126 C125 H125 118.7 . . ? C125 C126 C121 118.3(6) . . ? C125 C126 H126 120.9 . . ? C121 C126 H126 120.9 . . ? C128 C127 C132 118.8(5) . . ? C128 C127 P6 122.3(5) . . ? C132 C127 P6 118.9(5) . . ? C127 C128 C129 120.2(6) . . ? C127 C128 H128 119.9 . . ? C129 C128 H128 119.9 . . ? C130 C129 C128 120.3(6) . . ? C130 C129 H129 119.9 . . ? C128 C129 H129 119.9 . . ? C129 C130 C131 120.8(6) . . ? C129 C130 H130 119.6 . . ? C131 C130 H130 119.6 . . ? C130 C131 C132 118.9(6) . . ? C130 C131 H131 120.5 . . ? C132 C131 H131 120.5 . . ? C127 C132 C131 120.9(6) . . ? C127 C132 H132 119.5 . . ? C131 C132 H132 119.5 . . ? C134 C133 P1 110.8(4) . . ? C134 C133 H13A 109.5 . . ? P1 C133 H13A 109.5 . . ? C134 C133 H13B 109.5 . . ? P1 C133 H13B 109.5 . . ? H13A C133 H13B 108.1 . . ? C133 C134 P2 114.5(4) . . ? C133 C134 H13C 108.6 . . ? P2 C134 H13C 108.6 . . ? C133 C134 H13D 108.6 . . ? P2 C134 H13D 108.6 . . ? H13C C134 H13D 107.6 . . ? C136 C135 P2 118.0(4) . . ? C136 C135 H13E 107.8 . . ? P2 C135 H13E 107.8 . . ? C136 C135 H13F 107.8 . . ? P2 C135 H13F 107.8 . . ? H13E C135 H13F 107.1 . . ? C135 C136 P3 117.6(4) . . ? C135 C136 H13G 107.9 . . ? P3 C136 H13G 107.9 . . ? C135 C136 H13H 107.9 . . ? P3 C136 H13H 107.9 . . ? H13G C136 H13H 107.2 . . ? C138 C137 P4 119.4(4) . . ? C138 C137 H13I 107.5 . . ? P4 C137 H13I 107.5 . . ? C138 C137 H13J 107.5 . . ? P4 C137 H13J 107.5 . . ? H13I C137 H13J 107.0 . . ? C137 C138 P5 117.2(4) . . ? C137 C138 H13K 108.0 . . ? P5 C138 H13K 108.0 . . ? C137 C138 H13L 108.0 . . ? P5 C138 H13L 108.0 . . ? H13K C138 H13L 107.2 . . ? C140 C139 P5 118.3(4) . . ? C140 C139 H13M 107.7 . . ? P5 C139 H13M 107.7 . . ? C140 C139 H13N 107.7 . . ? P5 C139 H13N 107.7 . . ? H13M C139 H13N 107.1 . . ? C139 C140 P6 112.5(4) . . ? C139 C140 H14O 109.1 . . ? P6 C140 H14O 109.1 . . ? C139 C140 H14P 109.1 . . ? P6 C140 H14P 109.1 . . ? H14O C140 H14P 107.8 . . ? Cl1 C141 Cl2 109.6(6) . . ? Cl1 C141 H14A 109.8 . . ? Cl2 C141 H14A 109.8 . . ? Cl1 C141 H14B 109.8 . . ? Cl2 C141 H14B 109.8 . . ? H14A C141 H14B 108.2 . . ? Cl4 C142 Cl3 114.1(6) . . ? Cl4 C142 H14C 108.7 . . ? Cl3 C142 H14C 108.7 . . ? Cl4 C142 H14D 108.7 . . ? Cl3 C142 H14D 108.7 . . ? H14C C142 H14D 107.6 . . ? Cl5 C143 Cl6 118.1(9) . . ? Cl5 C143 H14E 107.8 . . ? Cl6 C143 H14E 107.8 . . ? Cl5 C143 H14F 107.8 . . ? Cl6 C143 H14F 107.8 . . ? H14E C143 H14F 107.1 . . ? Cl8 C144 Cl7 111.8(5) . . ? Cl8 C144 H14G 109.3 . . ? Cl7 C144 H14G 109.3 . . ? Cl8 C144 H14H 109.3 . . ? Cl7 C144 H14H 109.3 . . ? H14G C144 H14H 107.9 . . ? C13 O1 H1O 109.4 . . ? C23 O2 H2O 109.1 . . ? C33 O3 H3O 109.6 . . ? C43 O4 H4O 109.4 . . ? C53 O5 H5O 109.1 . . ? C63 O6 H6O 109.2 . . ? C79 P1 C73 108.0(2) . . ? C79 P1 C133 106.8(3) . . ? C73 P1 C133 102.6(3) . . ? C79 P1 Au1 108.71(19) . . ? C73 P1 Au1 115.37(19) . . ? C133 P1 Au1 114.89(18) . . ? C85 P2 C135 108.5(2) . . ? C85 P2 C134 103.3(2) . . ? C135 P2 C134 103.4(3) . . ? C85 P2 Au4 113.75(19) . . ? C135 P2 Au4 114.75(18) . . ? C134 P2 Au4 112.06(17) . . ? C97 P3 C91 107.4(3) . . ? C97 P3 C136 104.6(2) . . ? C91 P3 C136 106.8(3) . . ? C97 P3 Au5 111.4(2) . . ? C91 P3 Au5 112.59(18) . . ? C136 P3 Au5 113.45(19) . . ? C109 P4 C103 104.9(3) . . ? C109 P4 C137 106.9(3) . . ? C103 P4 C137 101.4(3) . . ? C109 P4 Au2 116.4(2) . . ? C103 P4 Au2 113.61(19) . . ? C137 P4 Au2 112.28(19) . . ? C115 P5 C139 103.1(3) . . ? C115 P5 C138 107.4(3) . . ? C139 P5 C138 105.0(3) . . ? C115 P5 Au3 115.7(2) . . ? C139 P5 Au3 112.30(17) . . ? C138 P5 Au3 112.53(18) . . ? C127 P6 C140 105.8(3) . . ? C127 P6 C121 107.2(3) . . ? C140 P6 C121 106.0(3) . . ? C127 P6 Au6 112.1(2) . . ? C140 P6 Au6 116.22(17) . . ? C121 P6 Au6 109.08(18) . . ? F12 P7 F8 178.0(3) . . ? F12 P7 F11 90.2(4) . . ? F8 P7 F11 89.2(3) . . ? F12 P7 F10 90.7(3) . . ? F8 P7 F10 91.2(3) . . ? F11 P7 F10 90.8(3) . . ? F12 P7 F7 88.3(3) . . ? F8 P7 F7 89.8(3) . . ? F11 P7 F7 90.3(3) . . ? F10 P7 F7 178.5(3) . . ? F12 P7 F9 91.7(3) . . ? F8 P7 F9 88.9(3) . . ? F11 P7 F9 177.9(4) . . ? F10 P7 F9 90.1(3) . . ? F7 P7 F9 88.8(3) . . ? F2 P8 F1 90.7(2) . . ? F2 P8 F4 92.0(3) . . ? F1 P8 F4 90.7(2) . . ? F2 P8 F3 177.4(3) . . ? F1 P8 F3 90.4(2) . . ? F4 P8 F3 90.3(3) . . ? F2 P8 F5 90.7(2) . . ? F1 P8 F5 178.5(2) . . ? F4 P8 F5 89.3(2) . . ? F3 P8 F5 88.2(2) . . ? F2 P8 F6 89.6(3) . . ? F1 P8 F6 90.4(2) . . ? F4 P8 F6 178.0(3) . . ? F3 P8 F6 88.1(2) . . ? F5 P8 F6 89.6(2) . . ? C145 O7 H7 109.5 . . ? C146 O8 H8 109.5 . . ? O8 C146 H14I 109.5 . . ? O8 C146 H14J 109.5 . . ? H14I C146 H14J 109.5 . . ? O8 C146 H14K 109.5 . . ? H14I C146 H14K 109.5 . . ? H14J C146 H14K 109.5 . . ? O7 C145 H14L 109.5 . . ? O7 C145 H14M 109.5 . . ? H14L C145 H14M 109.5 . . ? O7 C145 H14N 109.5 . . ? H14L C145 H14N 109.5 . . ? H14M C145 H14N 109.5 . . ? C1 Ag1 C9 133.05(19) . . ? C1 Ag1 C7 122.59(19) . . ? C9 Ag1 C7 102.48(19) . . ? C1 Ag1 C10 116.61(19) . . ? C9 Ag1 C10 28.73(19) . . ? C7 Ag1 C10 119.96(18) . . ? C1 Ag1 C2 28.62(19) . . ? C9 Ag1 C2 155.86(17) . . ? C7 Ag1 C2 100.80(18) . . ? C10 Ag1 C2 129.46(17) . . ? C1 Ag1 Au2 101.81(14) . . ? C9 Ag1 Au2 103.66(12) . . ? C7 Ag1 Au2 41.93(12) . . ? C10 Ag1 Au2 132.21(13) . . ? C2 Ag1 Au2 97.88(12) . . ? C1 Ag1 Au1 38.65(14) . . ? C9 Ag1 Au1 96.90(13) . . ? C7 Ag1 Au1 143.23(13) . . ? C10 Ag1 Au1 91.35(12) . . ? C2 Ag1 Au1 67.26(13) . . ? Au2 Ag1 Au1 103.239(14) . . ? C1 Ag1 Au3 135.42(14) . . ? C9 Ag1 Au3 38.95(12) . . ? C7 Ag1 Au3 77.32(13) . . ? C10 Ag1 Au3 67.66(13) . . ? C2 Ag1 Au3 156.87(12) . . ? Au2 Ag1 Au3 65.067(10) . . ? Au1 Ag1 Au3 100.207(13) . . ? C11 Ag2 C3 129.79(19) . . ? C11 Ag2 C5 127.3(2) . . ? C3 Ag2 C5 101.07(19) . . ? C11 Ag2 C12 28.81(19) . . ? C3 Ag2 C12 152.02(17) . . ? C5 Ag2 C12 105.89(19) . . ? C11 Ag2 C4 112.94(19) . . ? C3 Ag2 C4 28.14(18) . . ? C5 Ag2 C4 119.21(18) . . ? C12 Ag2 C4 126.05(18) . . ? C11 Ag2 C6 133.06(19) . . ? C3 Ag2 C6 95.77(18) . . ? C5 Ag2 C6 27.11(17) . . ? C12 Ag2 C6 104.77(18) . . ? C4 Ag2 C6 102.88(18) . . ? C11 Ag2 Au5 109.02(15) . . ? C3 Ag2 Au5 98.49(12) . . ? C5 Ag2 Au5 41.15(12) . . ? C12 Ag2 Au5 106.66(13) . . ? C4 Ag2 Au5 126.52(14) . . ? C6 Ag2 Au5 68.04(13) . . ? C11 Ag2 Au6 39.24(14) . . ? C3 Ag2 Au6 94.85(13) . . ? C5 Ag2 Au6 142.18(12) . . ? C12 Ag2 Au6 68.03(13) . . ? C4 Ag2 Au6 90.04(12) . . ? C6 Ag2 Au6 166.96(13) . . ? Au5 Ag2 Au6 102.876(13) . . ? C11 Ag2 Au4 136.65(14) . . ? C3 Ag2 Au4 37.77(12) . . ? C5 Ag2 Au4 75.16(14) . . ? C12 Ag2 Au4 160.55(13) . . ? C4 Ag2 Au4 65.91(14) . . ? C6 Ag2 Au4 85.02(12) . . ? Au5 Ag2 Au4 60.916(10) . . ? Au6 Ag2 Au4 98.880(13) . . ? C1 Au1 P1 174.67(17) . . ? C1 Au1 Ag1 46.06(17) . . ? P1 Au1 Ag1 135.10(4) . . ? C7 Au2 P4 174.38(15) . . ? C7 Au2 Ag1 55.48(15) . . ? P4 Au2 Ag1 119.01(4) . . ? C7 Au2 Au3 80.54(16) . . ? P4 Au2 Au3 95.80(4) . . ? Ag1 Au2 Au3 60.836(10) . . ? C9 Au3 P5 177.01(17) . . ? C9 Au3 Au4 87.92(15) . . ? P5 Au3 Au4 92.95(3) . . ? C9 Au3 Ag1 47.09(16) . . ? P5 Au3 Ag1 131.02(4) . . ? Au4 Au3 Ag1 131.117(10) . . ? C9 Au3 Au2 100.83(15) . . ? P5 Au3 Au2 77.63(3) . . ? Au4 Au3 Au2 163.277(9) . . ? Ag1 Au3 Au2 54.097(9) . . ? C3 Au4 P2 178.76(16) . . ? C3 Au4 Au3 86.59(15) . . ? P2 Au4 Au3 94.39(4) . . ? C3 Au4 Au5 101.61(15) . . ? P2 Au4 Au5 77.63(4) . . ? Au3 Au4 Au5 163.681(9) . . ? C3 Au4 Ag2 46.07(16) . . ? P2 Au4 Ag2 133.25(4) . . ? Au3 Au4 Ag2 129.503(10) . . ? Au5 Au4 Ag2 55.751(9) . . ? C5 Au5 P3 177.47(17) . . ? C5 Au5 Ag2 53.01(15) . . ? P3 Au5 Ag2 124.72(3) . . ? C5 Au5 Au4 82.32(16) . . ? P3 Au5 Au4 97.61(4) . . ? Ag2 Au5 Au4 63.332(10) . . ? C11 Au6 P6 175.61(17) . . ? C11 Au6 Ag2 46.76(18) . . ? P6 Au6 Ag2 137.17(4) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.454 _refine_diff_density_min -0.819 _refine_diff_density_rms 0.101 _database_code_depnum_ccdc_archive 'CCDC 962937' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '4(C67 H90 Ag Au3 O3 P3), 4(F6 P), 4(C H4 O), H2 O' _chemical_formula_sum 'C272 H380 Ag4 Au12 F24 O17 P16' _chemical_formula_weight 7668.36 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Ag Ag -0.8971 1.1015 '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 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 47.7559(10) _cell_length_b 13.9314(3) _cell_length_c 22.5632(5) _cell_angle_alpha 90.00 _cell_angle_beta 105.8410(10) _cell_angle_gamma 90.00 _cell_volume 14441.3(5) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9895 _cell_measurement_theta_min 3.06 _cell_measurement_theta_max 37.17 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.763 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7480 _exptl_absorpt_coefficient_mu 6.492 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.1582 _exptl_absorpt_correction_T_max 0.3718 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'flat graphite crystal' _diffrn_measurement_device_type 'Bruker SMART APEX II CCD' _diffrn_measurement_device '62mm x 62mm CCD camera on three-circle goniostat' _diffrn_detector_area_resol_mean 16 # 8 for binned mode _diffrn_measurement_method '\f scans and \w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 81117 _diffrn_reflns_av_R_equivalents 0.0271 _diffrn_reflns_av_sigmaI/netI 0.0214 _diffrn_reflns_limit_h_min -62 _diffrn_reflns_limit_h_max 62 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.73 _diffrn_reflns_theta_max 28.00 _reflns_number_total 17394 _reflns_number_gt 14846 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker AXS, 2010)' _computing_cell_refinement 'SAINT (Bruker AXS, 2009)' _computing_data_reduction 'SAINT (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond v.3.2g (Brandenburg, 2011)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+88.0520P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17394 _refine_ls_number_parameters 864 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0354 _refine_ls_R_factor_gt 0.0256 _refine_ls_wR_factor_ref 0.0630 _refine_ls_wR_factor_gt 0.0583 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _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 C1 C 0.85630(8) 0.9511(3) 0.18095(16) 0.0257(7) Uani 1 1 d . A . C2 C 0.83534(8) 1.0029(3) 0.17667(15) 0.0234(7) Uani 1 1 d . A . C3 C 0.84931(8) 0.7817(3) 0.28895(17) 0.0258(7) Uani 1 1 d . A . C4 C 0.82318(8) 0.7850(3) 0.27547(16) 0.0243(7) Uani 1 1 d . . . C5 C 0.86923(8) 1.0107(3) 0.38485(17) 0.0318(8) Uani 1 1 d . A . C6 C 0.85498(8) 1.0812(3) 0.36560(16) 0.0284(8) Uani 1 1 d . A . C7 C 0.80676(8) 1.0531(3) 0.16348(16) 0.0221(7) Uani 1 1 d . . . C8 C 0.78677(8) 1.0042(3) 0.10630(16) 0.0246(7) Uani 1 1 d . . . H8A H 0.7968 1.0058 0.0733 0.029 Uiso 1 1 calc R . . H8B H 0.7849 0.9358 0.1167 0.029 Uiso 1 1 calc R . . C9 C 0.75602(9) 1.0439(3) 0.07944(19) 0.0333(9) Uani 1 1 d . . . H9 H 0.7573 1.1150 0.0747 0.040 Uiso 1 1 calc R . . C10 C 0.73588(9) 1.0234(4) 0.1193(2) 0.0433(11) Uani 1 1 d . . . H10A H 0.7439 1.0520 0.1601 0.065 Uiso 1 1 calc R . . H10B H 0.7340 0.9538 0.1235 0.065 Uiso 1 1 calc R . . H10C H 0.7167 1.0510 0.1001 0.065 Uiso 1 1 calc R . . C11 C 0.74352(11) 0.9996(4) 0.0155(2) 0.0512(13) Uani 1 1 d . . . H11A H 0.7239 1.0245 -0.0027 0.077 Uiso 1 1 calc R . . H11B H 0.7427 0.9296 0.0192 0.077 Uiso 1 1 calc R . . H11C H 0.7560 1.0163 -0.0110 0.077 Uiso 1 1 calc R . . C12 C 0.80889(8) 1.1626(3) 0.15639(17) 0.0259(7) Uani 1 1 d . . . H12A H 0.7901 1.1907 0.1583 0.031 Uiso 1 1 calc R . . H12B H 0.8240 1.1865 0.1928 0.031 Uiso 1 1 calc R . . C13 C 0.81588(9) 1.2026(3) 0.09925(18) 0.0324(9) Uani 1 1 d . . . H13 H 0.8015 1.1757 0.0621 0.039 Uiso 1 1 calc R . . C14 C 0.81213(12) 1.3114(3) 0.0985(3) 0.0509(12) Uani 1 1 d . . . H14A H 0.8164 1.3379 0.0617 0.076 Uiso 1 1 calc R . . H14B H 0.8255 1.3390 0.1355 0.076 Uiso 1 1 calc R . . H14C H 0.7921 1.3271 0.0980 0.076 Uiso 1 1 calc R . . C15 C 0.84634(11) 1.1772(4) 0.0953(2) 0.0445(11) Uani 1 1 d . . . H15A H 0.8494 1.2042 0.0574 0.067 Uiso 1 1 calc R . . H15B H 0.8484 1.1073 0.0949 0.067 Uiso 1 1 calc R . . H15C H 0.8608 1.2039 0.1310 0.067 Uiso 1 1 calc R . . C16 C 0.79126(8) 0.7746(3) 0.26189(16) 0.0235(7) Uani 1 1 d . . . C17 C 0.78191(9) 0.6852(3) 0.22179(19) 0.0300(8) Uani 1 1 d . . . H17A H 0.7608 0.6749 0.2158 0.036 Uiso 1 1 calc R . . H17B H 0.7922 0.6288 0.2441 0.036 Uiso 1 1 calc R . . C18 C 0.78788(9) 0.6906(3) 0.15803(19) 0.0317(8) Uani 1 1 d . . . H18 H 0.8024 0.7429 0.1594 0.038 Uiso 1 1 calc R . . C19 C 0.76052(10) 0.7146(4) 0.1074(2) 0.0436(11) Uani 1 1 d . . . H19A H 0.7523 0.7751 0.1172 0.065 Uiso 1 1 calc R . . H19B H 0.7462 0.6630 0.1041 0.065 Uiso 1 1 calc R . . H19C H 0.7654 0.7212 0.0681 0.065 Uiso 1 1 calc R . . C20 C 0.80099(11) 0.5972(4) 0.1433(2) 0.0499(12) Uani 1 1 d . . . H20A H 0.8186 0.5824 0.1763 0.075 Uiso 1 1 calc R . . H20B H 0.8060 0.6038 0.1042 0.075 Uiso 1 1 calc R . . H20C H 0.7868 0.5452 0.1400 0.075 Uiso 1 1 calc R . . C21 C 0.78281(8) 0.7651(3) 0.32269(18) 0.0295(8) Uani 1 1 d . . . H21A H 0.7613 0.7608 0.3127 0.035 Uiso 1 1 calc R . . H21B H 0.7908 0.7037 0.3423 0.035 Uiso 1 1 calc R . . C22 C 0.79284(10) 0.8453(4) 0.37010(19) 0.0411(10) Uani 1 1 d . . . H22 H 0.8134 0.8620 0.3715 0.049 Uiso 1 1 calc R . . C23 C 0.77478(15) 0.9359(4) 0.3557(2) 0.0596(15) Uani 1 1 d . . . H23A H 0.7749 0.9596 0.3149 0.089 Uiso 1 1 calc R . . H23B H 0.7830 0.9849 0.3867 0.089 Uiso 1 1 calc R . . H23C H 0.7547 0.9220 0.3562 0.089 Uiso 1 1 calc R . . C24 C 0.79249(15) 0.8099(5) 0.4333(2) 0.0707(18) Uani 1 1 d . . . H24A H 0.7991 0.8612 0.4635 0.106 Uiso 1 1 calc R . . H24B H 0.8055 0.7544 0.4446 0.106 Uiso 1 1 calc R . . H24C H 0.7726 0.7910 0.4327 0.106 Uiso 1 1 calc R . . C25 C 0.84043(8) 1.1755(3) 0.35659(18) 0.0309(8) Uani 1 1 d . . . O3 O 0.81759(18) 1.1879(6) 0.3009(4) 0.0266(16) Uani 0.485(6) 1 d P A 1 H3 H 0.8164 1.1387 0.2788 0.040 Uiso 0.485(6) 1 d PR A 1 C26 C 0.82154(17) 1.1810(6) 0.4088(4) 0.0267(17) Uani 0.485(6) 1 d P A 1 H26A H 0.8105 1.2420 0.4022 0.032 Uiso 0.485(6) 1 calc PR A 1 H26B H 0.8071 1.1283 0.3997 0.032 Uiso 0.485(6) 1 calc PR A 1 C27 C 0.8380(3) 1.1748(9) 0.4772(5) 0.038(2) Uani 0.485(6) 1 d P A 1 H27 H 0.8580 1.2010 0.4824 0.046 Uiso 0.485(6) 1 calc PR A 1 C28 C 0.8409(9) 1.077(2) 0.5039(12) 0.072(6) Uani 0.485(6) 1 d P A 1 H28A H 0.8510 1.0355 0.4811 0.108 Uiso 0.485(6) 1 calc PR A 1 H28B H 0.8216 1.0506 0.5011 0.108 Uiso 0.485(6) 1 calc PR A 1 H28C H 0.8522 1.0797 0.5473 0.108 Uiso 0.485(6) 1 calc PR A 1 C29 C 0.8232(5) 1.2361(12) 0.5157(6) 0.088(7) Uani 0.485(6) 1 d P A 1 H29A H 0.8213 1.3021 0.5001 0.132 Uiso 0.485(6) 1 calc PR A 1 H29B H 0.8349 1.2356 0.5587 0.132 Uiso 0.485(6) 1 calc PR A 1 H29C H 0.8038 1.2100 0.5130 0.132 Uiso 0.485(6) 1 calc PR A 1 C30 C 0.85848(17) 1.2682(6) 0.3671(4) 0.0292(18) Uani 0.485(6) 1 d P A 1 H30A H 0.8463 1.3211 0.3758 0.035 Uiso 0.485(6) 1 calc PR A 1 H30B H 0.8752 1.2599 0.4039 0.035 Uiso 0.485(6) 1 calc PR A 1 C31 C 0.8699(2) 1.2972(7) 0.3125(4) 0.038(2) Uani 0.485(6) 1 d P A 1 H31 H 0.8530 1.3025 0.2750 0.045 Uiso 0.485(6) 1 calc PR A 1 C32 C 0.8843(3) 1.3955(9) 0.3259(6) 0.062(3) Uani 0.485(6) 1 d P A 1 H32A H 0.8704 1.4412 0.3352 0.093 Uiso 0.485(6) 1 calc PR A 1 H32B H 0.8901 1.4178 0.2898 0.093 Uiso 0.485(6) 1 calc PR A 1 H32C H 0.9015 1.3908 0.3613 0.093 Uiso 0.485(6) 1 calc PR A 1 C33 C 0.8910(3) 1.2273(9) 0.2996(8) 0.062(4) Uani 0.485(6) 1 d P A 1 H33A H 0.8973 1.2491 0.2640 0.093 Uiso 0.485(6) 1 calc PR A 1 H33B H 0.8817 1.1642 0.2907 0.093 Uiso 0.485(6) 1 calc PR A 1 H33C H 0.9080 1.2224 0.3356 0.093 Uiso 0.485(6) 1 calc PR A 1 O31 O 0.81173(16) 1.1667(6) 0.3190(4) 0.0262(15) Uani 0.515(6) 1 d P A 2 H31A H 0.8105 1.1188 0.2958 0.039 Uiso 0.515(6) 1 d PR A 2 C126 C 0.84282(16) 1.2264(6) 0.4126(3) 0.0301(18) Uani 0.515(6) 1 d P A 2 H12C H 0.8372 1.2940 0.4023 0.036 Uiso 0.515(6) 1 calc PR A 2 H12D H 0.8635 1.2259 0.4369 0.036 Uiso 0.515(6) 1 calc PR A 2 C127 C 0.8247(3) 1.1880(8) 0.4524(6) 0.041(2) Uani 0.515(6) 1 d P A 2 H127 H 0.8064 1.1621 0.4241 0.050 Uiso 0.515(6) 1 calc PR A 2 C128 C 0.8390(7) 1.106(2) 0.4949(13) 0.093(11) Uani 0.515(6) 1 d P A 2 H12E H 0.8261 1.0855 0.5195 0.139 Uiso 0.515(6) 1 calc PR A 2 H12F H 0.8575 1.1282 0.5223 0.139 Uiso 0.515(6) 1 calc PR A 2 H12G H 0.8426 1.0521 0.4701 0.139 Uiso 0.515(6) 1 calc PR A 2 C129 C 0.8161(3) 1.2676(12) 0.4901(7) 0.070(4) Uani 0.515(6) 1 d P A 2 H12H H 0.8048 1.2402 0.5164 0.104 Uiso 0.515(6) 1 calc PR A 2 H12I H 0.8042 1.3152 0.4623 0.104 Uiso 0.515(6) 1 calc PR A 2 H12J H 0.8336 1.2985 0.5159 0.104 Uiso 0.515(6) 1 calc PR A 2 C130 C 0.85823(16) 1.2252(6) 0.3125(3) 0.0298(17) Uani 0.515(6) 1 d P A 2 H13A H 0.8551 1.1849 0.2751 0.036 Uiso 0.515(6) 1 calc PR A 2 H13B H 0.8489 1.2880 0.2991 0.036 Uiso 0.515(6) 1 calc PR A 2 C131 C 0.89097(18) 1.2427(7) 0.3370(4) 0.035(2) Uani 0.515(6) 1 d P A 2 H131 H 0.8996 1.1843 0.3608 0.042 Uiso 0.515(6) 1 calc PR A 2 C132 C 0.8997(3) 1.3267(13) 0.3787(7) 0.092(6) Uani 0.515(6) 1 d P A 2 H13C H 0.8915 1.3199 0.4139 0.137 Uiso 0.515(6) 1 calc PR A 2 H13D H 0.8923 1.3857 0.3562 0.137 Uiso 0.515(6) 1 calc PR A 2 H13E H 0.9209 1.3297 0.3934 0.137 Uiso 0.515(6) 1 calc PR A 2 C133 C 0.9037(2) 1.2508(8) 0.2826(5) 0.052(3) Uani 0.515(6) 1 d P A 2 H13F H 0.9248 1.2610 0.2976 0.078 Uiso 0.515(6) 1 calc PR A 2 H13G H 0.8948 1.3051 0.2567 0.078 Uiso 0.515(6) 1 calc PR A 2 H13H H 0.8999 1.1915 0.2584 0.078 Uiso 0.515(6) 1 calc PR A 2 C34 C 0.93307(8) 0.7610(3) 0.10145(17) 0.0274(8) Uani 1 1 d . . . C35 C 0.92347(10) 0.8388(4) 0.0631(2) 0.0437(11) Uani 1 1 d . . . H35 H 0.9112 0.8855 0.0739 0.052 Uiso 1 1 calc R . . C36 C 0.93169(13) 0.8487(5) 0.0091(2) 0.0636(16) Uani 1 1 d . . . H36 H 0.9252 0.9025 -0.0169 0.076 Uiso 1 1 calc R . . C37 C 0.94921(12) 0.7810(5) -0.0070(2) 0.0562(14) Uani 1 1 d . . . H37 H 0.9547 0.7881 -0.0442 0.067 Uiso 1 1 calc R . . C38 C 0.95891(9) 0.7034(4) 0.03020(19) 0.0404(10) Uani 1 1 d . . . H38 H 0.9709 0.6566 0.0187 0.049 Uiso 1 1 calc R . . C39 C 0.95113(8) 0.6936(3) 0.08446(18) 0.0318(8) Uani 1 1 d . . . H39 H 0.9581 0.6404 0.1106 0.038 Uiso 1 1 calc R . . C40 C 0.91046(9) 0.6221(3) 0.16864(18) 0.0299(8) Uani 1 1 d . . . C41 C 0.92977(10) 0.5463(3) 0.18456(19) 0.0355(9) Uani 1 1 d . . . H41 H 0.9499 0.5584 0.2021 0.043 Uiso 1 1 calc R . . C42 C 0.91968(13) 0.4523(3) 0.1749(2) 0.0473(12) Uani 1 1 d . . . H42 H 0.9330 0.4004 0.1861 0.057 Uiso 1 1 calc R . . C43 C 0.89071(13) 0.4341(4) 0.1494(3) 0.0545(13) Uani 1 1 d . . . H43 H 0.8839 0.3699 0.1426 0.065 Uiso 1 1 calc R . . C44 C 0.87150(12) 0.5092(4) 0.1338(3) 0.0578(14) Uani 1 1 d . . . H44 H 0.8515 0.4964 0.1155 0.069 Uiso 1 1 calc R . . C45 C 0.88083(10) 0.6028(3) 0.1443(2) 0.0446(11) Uani 1 1 d . . . H45 H 0.8672 0.6539 0.1351 0.053 Uiso 1 1 calc R . . C46 C 0.96074(8) 0.8948(3) 0.35714(17) 0.0268(7) Uani 1 1 d . . . C47 C 0.94510(8) 0.9798(3) 0.34633(18) 0.0312(8) Uani 1 1 d . . . H47 H 0.9245 0.9776 0.3305 0.037 Uiso 1 1 calc R . . C48 C 0.95882(10) 1.0673(3) 0.3580(2) 0.0378(9) Uani 1 1 d . . . H48 H 0.9477 1.1248 0.3510 0.045 Uiso 1 1 calc R . . C49 C 0.98858(11) 1.0715(4) 0.3798(2) 0.0487(12) Uani 1 1 d . . . H49 H 0.9981 1.1320 0.3876 0.058 Uiso 1 1 calc R . . C50 C 1.00453(11) 0.9891(4) 0.3904(3) 0.0632(16) Uani 1 1 d . . . H50 H 1.0251 0.9925 0.4054 0.076 Uiso 1 1 calc R . . C51 C 0.99097(10) 0.9004(4) 0.3794(3) 0.0498(12) Uani 1 1 d . . . H51 H 1.0023 0.8434 0.3871 0.060 Uiso 1 1 calc R . . C52 C 0.90109(8) 0.6685(3) 0.48062(17) 0.0283(8) Uani 1 1 d . . . C53 C 0.87138(10) 0.6676(4) 0.4545(2) 0.0449(11) Uani 1 1 d . . . H53 H 0.8614 0.7255 0.4396 0.054 Uiso 1 1 calc R . . C54 C 0.85603(11) 0.5819(4) 0.4499(3) 0.0589(14) Uani 1 1 d . . . H54 H 0.8356 0.5815 0.4316 0.071 Uiso 1 1 calc R . . C55 C 0.87003(13) 0.4987(4) 0.4715(3) 0.0554(14) Uani 1 1 d . . . H55 H 0.8594 0.4406 0.4689 0.066 Uiso 1 1 calc R . . C56 C 0.89966(13) 0.4991(4) 0.4971(2) 0.0545(13) Uani 1 1 d . . . H56 H 0.9094 0.4408 0.5117 0.065 Uiso 1 1 calc R . . C57 C 0.91546(10) 0.5832(3) 0.5018(2) 0.0429(11) Uani 1 1 d . . . H57 H 0.9359 0.5827 0.5193 0.051 Uiso 1 1 calc R . . C58 C 0.92900(8) 0.8152(3) 0.56937(17) 0.0264(7) Uani 1 1 d . . . C59 C 0.91643(11) 0.8950(4) 0.5877(2) 0.0453(11) Uani 1 1 d . . . H59 H 0.9026 0.9317 0.5582 0.054 Uiso 1 1 calc R . . C60 C 0.92408(15) 0.9213(4) 0.6492(3) 0.0652(17) Uani 1 1 d . . . H60 H 0.9155 0.9766 0.6617 0.078 Uiso 1 1 calc R . . C61 C 0.94385(12) 0.8683(4) 0.6922(2) 0.0502(12) Uani 1 1 d . . . H61 H 0.9490 0.8871 0.7342 0.060 Uiso 1 1 calc R . . C62 C 0.95617(10) 0.7880(3) 0.67449(19) 0.0379(9) Uani 1 1 d . . . H62 H 0.9699 0.7512 0.7043 0.046 Uiso 1 1 calc R . . C63 C 0.94862(9) 0.7608(3) 0.61312(18) 0.0330(9) Uani 1 1 d . . . H63 H 0.9569 0.7047 0.6010 0.040 Uiso 1 1 calc R . . C64 C 0.95550(8) 0.7610(3) 0.47593(17) 0.0285(8) Uani 1 1 d . . . H64A H 0.9656 0.8235 0.4783 0.034 Uiso 1 1 calc R . . H64B H 0.9669 0.7212 0.5105 0.034 Uiso 1 1 calc R . . C65 C 0.95638(8) 0.7123(3) 0.41604(17) 0.0297(8) Uani 1 1 d . . . H65A H 0.9452 0.6517 0.4125 0.036 Uiso 1 1 calc R . . H65B H 0.9769 0.6949 0.4194 0.036 Uiso 1 1 calc R . . C66 C 0.95944(8) 0.7123(3) 0.29453(17) 0.0283(8) Uani 1 1 d . . . H66A H 0.9803 0.7048 0.3164 0.034 Uiso 1 1 calc R . . H66B H 0.9508 0.6472 0.2893 0.034 Uiso 1 1 calc R . . C67 C 0.95746(8) 0.7522(3) 0.23037(16) 0.0264(7) Uani 1 1 d . . . H67A H 0.9718 0.7175 0.2140 0.032 Uiso 1 1 calc R . . H67B H 0.9635 0.8203 0.2351 0.032 Uiso 1 1 calc R . . O1 O 0.79577(5) 1.04220(18) 0.21689(11) 0.0243(5) Uani 1 1 d . . . H1 H 0.7937 0.9836 0.2234 0.036 Uiso 1 1 calc R . . O2 O 0.77813(5) 0.85845(18) 0.22828(11) 0.0241(5) Uani 1 1 d . . . H2 H 0.7599 0.8541 0.2200 0.036 Uiso 1 1 calc R . . F1 F 0.97684(14) 0.3264(3) 0.3848(3) 0.133(2) Uani 1 1 d . . . F2 F 1.00313(12) 0.3987(3) 0.3341(2) 0.118(2) Uani 1 1 d . . . F3 F 0.99352(9) 0.5392(3) 0.3777(3) 0.1130(18) Uani 1 1 d . . . F4 F 0.95788(9) 0.4500(4) 0.3206(2) 0.1008(14) Uani 1 1 d . . . F5 F 0.96397(11) 0.4620(3) 0.4206(2) 0.1057(15) Uani 1 1 d . . . F6 F 1.01065(13) 0.4153(4) 0.4365(3) 0.149(3) Uani 1 1 d . . . P1 P 0.922148(19) 0.74599(7) 0.17225(4) 0.02292(18) Uani 1 1 d . A . P2 P 0.942420(19) 0.77963(7) 0.34453(4) 0.02432(19) Uani 1 1 d . . . P3 P 0.91977(2) 0.78266(7) 0.48810(4) 0.02463(19) Uani 1 1 d . . . P4 P 0.98461(3) 0.43222(11) 0.37714(8) 0.0600(4) Uani 1 1 d . . . Ag1 Ag 0.855772(6) 0.96036(2) 0.285178(12) 0.02968(6) Uani 1 1 d . . . Au1 Au 0.887869(3) 0.854410(10) 0.182120(6) 0.02351(4) Uani 1 1 d . . . Au2 Au 0.893034(3) 0.784676(11) 0.313100(6) 0.02532(4) Uani 1 1 d . A . Au3 Au 0.892874(3) 0.898886(11) 0.427808(7) 0.02928(4) Uani 1 1 d . A . O4 O 0.71937(6) 0.8374(2) 0.20969(19) 0.0487(9) Uani 1 1 d . . . H4 H 0.7094 0.7869 0.2044 0.073 Uiso 1 1 calc R . . C68 C 0.70384(11) 0.9116(4) 0.2285(3) 0.0550(14) Uani 1 1 d . . . H68A H 0.6955 0.8880 0.2609 0.082 Uiso 1 1 calc R . . H68B H 0.6882 0.9335 0.1933 0.082 Uiso 1 1 calc R . . H68C H 0.7170 0.9653 0.2445 0.082 Uiso 1 1 calc R . . O5 O 1.0000 0.5606(7) 0.2500 0.042(2) Uani 0.50 2 d SP . . H1O5 H 0.9941 0.5864 0.2790 0.063 Uiso 0.25 1 d PR . . H2O5 H 1.0029 0.6059 0.2271 0.063 Uiso 0.25 1 d PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0274(18) 0.0264(18) 0.0228(17) 0.0033(14) 0.0061(14) 0.0002(15) C2 0.0249(17) 0.0264(18) 0.0171(15) 0.0011(13) 0.0029(13) -0.0025(14) C3 0.0232(17) 0.0282(19) 0.0249(17) 0.0028(15) 0.0045(14) -0.0006(15) C4 0.0253(17) 0.0216(17) 0.0247(17) 0.0019(14) 0.0045(14) -0.0008(14) C5 0.0285(19) 0.040(2) 0.0231(18) -0.0062(16) 0.0013(15) 0.0082(17) C6 0.0247(17) 0.039(2) 0.0193(16) -0.0037(15) 0.0024(14) 0.0044(16) C7 0.0244(16) 0.0217(17) 0.0197(16) 0.0010(13) 0.0053(13) -0.0009(14) C8 0.0251(17) 0.0237(17) 0.0219(16) -0.0025(14) 0.0013(13) 0.0005(14) C9 0.0296(19) 0.0270(19) 0.035(2) 0.0020(17) -0.0054(16) 0.0022(16) C10 0.027(2) 0.048(3) 0.050(3) -0.007(2) 0.0011(18) 0.0070(19) C11 0.043(3) 0.069(3) 0.031(2) 0.003(2) -0.0085(19) -0.009(2) C12 0.0303(18) 0.0213(17) 0.0249(17) 0.0009(14) 0.0057(14) -0.0006(15) C13 0.039(2) 0.029(2) 0.0270(19) 0.0072(16) 0.0057(16) -0.0035(17) C14 0.061(3) 0.035(2) 0.061(3) 0.018(2) 0.023(3) 0.004(2) C15 0.051(3) 0.044(3) 0.044(3) 0.012(2) 0.021(2) -0.001(2) C16 0.0222(16) 0.0218(17) 0.0256(17) 0.0016(14) 0.0049(13) -0.0025(14) C17 0.0306(19) 0.0237(18) 0.036(2) -0.0019(16) 0.0102(16) -0.0070(16) C18 0.0295(19) 0.031(2) 0.035(2) -0.0051(17) 0.0083(16) -0.0066(16) C19 0.045(3) 0.047(3) 0.036(2) -0.006(2) 0.007(2) 0.001(2) C20 0.050(3) 0.054(3) 0.048(3) -0.007(2) 0.016(2) 0.011(2) C21 0.0256(18) 0.033(2) 0.0309(19) 0.0065(16) 0.0095(15) -0.0028(16) C22 0.036(2) 0.060(3) 0.029(2) -0.007(2) 0.0122(17) -0.008(2) C23 0.098(5) 0.042(3) 0.043(3) -0.010(2) 0.026(3) 0.000(3) C24 0.092(5) 0.089(5) 0.031(3) 0.002(3) 0.017(3) 0.026(4) C25 0.0284(19) 0.0287(19) 0.0280(19) 0.0034(16) -0.0053(15) -0.0015(16) O3 0.031(4) 0.019(4) 0.025(4) -0.003(3) -0.001(3) 0.004(3) C26 0.025(4) 0.031(4) 0.025(4) 0.002(3) 0.007(3) 0.003(3) C27 0.042(6) 0.052(7) 0.019(5) 0.013(5) 0.008(4) 0.000(5) C28 0.112(16) 0.076(13) 0.027(7) 0.016(9) 0.017(8) 0.018(11) C29 0.169(19) 0.057(9) 0.033(7) -0.005(6) 0.021(9) 0.029(10) C30 0.029(4) 0.032(4) 0.027(4) -0.003(3) 0.009(3) -0.002(3) C31 0.036(5) 0.043(5) 0.035(5) -0.002(4) 0.012(4) -0.003(4) C32 0.070(8) 0.059(7) 0.068(8) -0.010(6) 0.039(7) -0.021(6) C33 0.062(8) 0.057(7) 0.090(11) 0.013(7) 0.060(8) 0.013(6) O31 0.023(3) 0.020(3) 0.032(4) -0.001(3) 0.000(3) 0.003(2) C126 0.028(4) 0.030(4) 0.029(4) -0.006(3) 0.002(3) 0.002(3) C127 0.037(5) 0.051(6) 0.036(7) -0.009(5) 0.011(5) -0.006(5) C128 0.089(13) 0.15(3) 0.056(13) 0.034(14) 0.048(11) 0.042(15) C129 0.073(9) 0.086(12) 0.064(10) -0.020(8) 0.042(8) 0.012(8) C130 0.027(4) 0.031(4) 0.028(4) 0.002(3) 0.003(3) 0.001(3) C131 0.025(4) 0.048(5) 0.031(4) 0.000(4) 0.006(3) -0.011(4) C132 0.057(7) 0.142(14) 0.082(9) -0.059(10) 0.029(7) -0.053(9) C133 0.052(6) 0.061(7) 0.049(6) 0.011(5) 0.023(5) -0.004(5) C34 0.0238(17) 0.035(2) 0.0215(17) -0.0019(15) 0.0026(14) -0.0017(15) C35 0.043(2) 0.059(3) 0.030(2) 0.011(2) 0.0121(19) 0.016(2) C36 0.072(4) 0.085(4) 0.036(3) 0.026(3) 0.020(3) 0.024(3) C37 0.055(3) 0.089(4) 0.028(2) 0.011(3) 0.018(2) 0.011(3) C38 0.031(2) 0.062(3) 0.029(2) -0.008(2) 0.0092(17) 0.000(2) C39 0.0274(19) 0.039(2) 0.0278(19) -0.0046(17) 0.0061(15) -0.0045(17) C40 0.034(2) 0.0269(19) 0.0312(19) -0.0054(16) 0.0131(16) -0.0023(16) C41 0.041(2) 0.032(2) 0.034(2) -0.0030(17) 0.0113(18) 0.0003(18) C42 0.071(3) 0.027(2) 0.047(3) -0.002(2) 0.023(2) 0.004(2) C43 0.065(3) 0.031(2) 0.071(4) -0.014(2) 0.027(3) -0.012(2) C44 0.044(3) 0.041(3) 0.090(4) -0.018(3) 0.023(3) -0.016(2) C45 0.041(2) 0.034(2) 0.061(3) -0.012(2) 0.017(2) -0.006(2) C46 0.0209(16) 0.034(2) 0.0253(17) -0.0005(15) 0.0052(14) 0.0033(15) C47 0.0249(18) 0.039(2) 0.0279(19) 0.0015(17) 0.0043(15) 0.0054(16) C48 0.043(2) 0.035(2) 0.036(2) 0.0014(18) 0.0130(19) 0.0023(19) C49 0.044(3) 0.044(3) 0.057(3) -0.006(2) 0.013(2) -0.012(2) C50 0.026(2) 0.061(3) 0.096(5) -0.006(3) 0.004(3) -0.009(2) C51 0.025(2) 0.045(3) 0.074(4) 0.001(3) 0.005(2) 0.005(2) C52 0.0262(18) 0.033(2) 0.0243(17) -0.0036(15) 0.0049(14) 0.0011(16) C53 0.030(2) 0.041(3) 0.060(3) -0.005(2) 0.006(2) 0.0025(19) C54 0.034(2) 0.055(3) 0.083(4) -0.012(3) 0.009(3) -0.010(2) C55 0.067(3) 0.045(3) 0.055(3) -0.015(2) 0.017(3) -0.024(3) C56 0.065(3) 0.036(3) 0.052(3) 0.001(2) -0.001(3) -0.001(2) C57 0.038(2) 0.036(2) 0.044(2) -0.002(2) -0.0055(19) 0.0020(19) C58 0.0223(17) 0.033(2) 0.0240(17) 0.0001(15) 0.0066(14) 0.0006(15) C59 0.052(3) 0.051(3) 0.035(2) 0.000(2) 0.015(2) 0.021(2) C60 0.095(5) 0.062(4) 0.044(3) -0.010(3) 0.027(3) 0.030(3) C61 0.069(3) 0.056(3) 0.027(2) -0.010(2) 0.014(2) 0.002(3) C62 0.040(2) 0.046(3) 0.0252(19) 0.0018(18) 0.0054(17) -0.001(2) C63 0.038(2) 0.033(2) 0.0279(19) -0.0008(16) 0.0100(17) 0.0049(18) C64 0.0193(16) 0.042(2) 0.0227(17) 0.0017(16) 0.0030(13) 0.0063(16) C65 0.0260(18) 0.038(2) 0.0248(18) 0.0031(16) 0.0057(14) 0.0115(16) C66 0.0248(17) 0.035(2) 0.0241(17) -0.0021(15) 0.0053(14) 0.0073(16) C67 0.0215(16) 0.034(2) 0.0232(17) -0.0018(15) 0.0047(14) 0.0019(15) O1 0.0289(13) 0.0224(12) 0.0221(12) -0.0005(10) 0.0076(10) -0.0036(10) O2 0.0186(11) 0.0226(12) 0.0287(13) 0.0028(10) 0.0021(10) -0.0013(10) F1 0.201(6) 0.063(3) 0.171(5) 0.032(3) 0.113(5) 0.012(3) F2 0.156(5) 0.104(3) 0.127(4) 0.063(3) 0.094(4) 0.074(3) F3 0.071(3) 0.050(2) 0.208(6) -0.001(3) 0.019(3) 0.005(2) F4 0.068(2) 0.128(4) 0.084(3) 0.019(3) -0.016(2) 0.003(3) F5 0.122(4) 0.104(3) 0.101(3) 0.021(3) 0.047(3) 0.052(3) F6 0.134(4) 0.154(5) 0.113(4) -0.021(4) -0.042(3) 0.095(4) P1 0.0206(4) 0.0251(4) 0.0224(4) 0.0000(4) 0.0048(3) 0.0002(4) P2 0.0175(4) 0.0332(5) 0.0210(4) 0.0003(4) 0.0031(3) 0.0046(4) P3 0.0198(4) 0.0304(5) 0.0223(4) -0.0001(4) 0.0034(3) 0.0049(4) P4 0.0562(8) 0.0449(8) 0.0661(9) 0.0031(7) -0.0048(7) 0.0194(7) Ag1 0.03015(14) 0.03410(15) 0.02127(13) -0.00187(11) 0.00104(11) 0.00734(12) Au1 0.02150(6) 0.02468(7) 0.02365(7) 0.00170(5) 0.00499(5) 0.00186(5) Au2 0.01736(6) 0.03481(8) 0.02237(7) 0.00137(6) 0.00303(5) 0.00283(5) Au3 0.02515(7) 0.03453(8) 0.02486(7) -0.00023(6) 0.00121(5) 0.00987(6) O4 0.0249(14) 0.0297(16) 0.089(3) -0.0068(17) 0.0109(16) -0.0079(13) C68 0.044(3) 0.041(3) 0.084(4) -0.012(3) 0.024(3) -0.005(2) O5 0.035(4) 0.047(5) 0.050(5) 0.000 0.022(4) 0.000 _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 C1 C2 1.216(5) . ? C1 Au1 2.017(4) . ? C1 Ag1 2.362(4) . ? C2 C7 1.489(5) . ? C2 Ag1 2.448(3) . ? C3 C4 1.202(5) . ? C3 Au2 2.010(4) . ? C3 Ag1 2.513(4) . ? C4 C16 1.478(5) . ? C5 C6 1.206(6) . ? C5 Au3 2.011(4) . ? C5 Ag1 2.275(4) . ? C6 C25 1.474(6) . ? C6 Ag1 2.483(4) . ? C7 O1 1.448(4) . ? C7 C8 1.539(5) . ? C7 C12 1.540(5) . ? C8 C9 1.531(5) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.512(6) . ? C9 C11 1.532(6) . ? C9 H9 1.0000 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C13 1.523(5) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C15 1.523(6) . ? C13 C14 1.525(6) . ? C13 H13 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 O2 1.440(4) . ? C16 C17 1.533(5) . ? C16 C21 1.538(5) . ? C17 C18 1.543(5) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C20 1.519(6) . ? C18 C19 1.520(6) . ? C18 H18 1.0000 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.531(6) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.513(7) . ? C22 C24 1.513(7) . ? C22 H22 1.0000 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 O31 1.407(8) . ? C25 C126 1.426(8) . ? C25 O3 1.431(9) . ? C25 C30 1.535(9) . ? C25 C130 1.630(9) . ? C25 C26 1.668(9) . ? O3 H3 0.8399 . ? O3 H31A 1.0164 . ? C26 C27 1.532(14) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.48(3) . ? C27 C29 1.52(2) . ? C27 H27 1.0000 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C31 1.533(11) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C33 1.486(14) . ? C31 C32 1.525(14) . ? C31 H31 1.0000 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? O31 H3 1.0638 . ? O31 H31A 0.8400 . ? C126 C127 1.504(13) . ? C126 H12C 0.9900 . ? C126 H12D 0.9900 . ? C127 C129 1.522(17) . ? C127 C128 1.53(3) . ? C127 H127 1.0000 . ? C128 H12E 0.9800 . ? C128 H12F 0.9800 . ? C128 H12G 0.9800 . ? C129 H12H 0.9800 . ? C129 H12I 0.9800 . ? C129 H12J 0.9800 . ? C130 C131 1.529(11) . ? C130 H13A 0.9900 . ? C130 H13B 0.9900 . ? C131 C132 1.487(15) . ? C131 C133 1.517(13) . ? C131 H131 1.0000 . ? C132 H13C 0.9800 . ? C132 H13D 0.9800 . ? C132 H13E 0.9800 . ? C133 H13F 0.9800 . ? C133 H13G 0.9800 . ? C133 H13H 0.9800 . ? C34 C35 1.385(6) . ? C34 C39 1.397(6) . ? C34 P1 1.823(4) . ? C35 C36 1.386(6) . ? C35 H35 0.9500 . ? C36 C37 1.373(8) . ? C36 H36 0.9500 . ? C37 C38 1.369(7) . ? C37 H37 0.9500 . ? C38 C39 1.380(6) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C41 1.384(6) . ? C40 C45 1.397(6) . ? C40 P1 1.809(4) . ? C41 C42 1.392(6) . ? C41 H41 0.9500 . ? C42 C43 1.369(8) . ? C42 H42 0.9500 . ? C43 C44 1.372(8) . ? C43 H43 0.9500 . ? C44 C45 1.377(7) . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? C46 C47 1.386(5) . ? C46 C51 1.395(5) . ? C46 P2 1.813(4) . ? C47 C48 1.375(6) . ? C47 H47 0.9500 . ? C48 C49 1.372(7) . ? C48 H48 0.9500 . ? C49 C50 1.362(8) . ? C49 H49 0.9500 . ? C50 C51 1.385(7) . ? C50 H50 0.9500 . ? C51 H51 0.9500 . ? C52 C53 1.380(6) . ? C52 C57 1.390(6) . ? C52 P3 1.808(4) . ? C53 C54 1.390(7) . ? C53 H53 0.9500 . ? C54 C55 1.360(8) . ? C54 H54 0.9500 . ? C55 C56 1.375(8) . ? C55 H55 0.9500 . ? C56 C57 1.382(7) . ? C56 H56 0.9500 . ? C57 H57 0.9500 . ? C58 C59 1.379(6) . ? C58 C63 1.386(5) . ? C58 P3 1.822(4) . ? C59 C60 1.384(7) . ? C59 H59 0.9500 . ? C60 C61 1.370(8) . ? C60 H60 0.9500 . ? C61 C62 1.372(7) . ? C61 H61 0.9500 . ? C62 C63 1.385(6) . ? C62 H62 0.9500 . ? C63 H63 0.9500 . ? C64 C65 1.523(5) . ? C64 P3 1.826(4) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 P2 1.828(4) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C67 1.529(5) . ? C66 P2 1.821(4) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 P1 1.834(4) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? O1 H1 0.8400 . ? O2 H2 0.8400 . ? F1 P4 1.541(5) . ? F2 P4 1.553(4) . ? F3 P4 1.549(4) . ? F4 P4 1.558(4) . ? F5 P4 1.622(5) . ? F6 P4 1.576(5) . ? P1 Au1 2.2825(9) . ? P2 Au2 2.2710(9) . ? P3 Au3 2.2734(10) . ? Ag1 Au2 2.9902(3) . ? Ag1 Au3 3.3341(3) . ? Au1 Au2 3.0562(2) . ? Au2 Au3 3.0399(2) . ? O4 C68 1.405(6) . ? O4 H4 0.8400 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? O5 H1O5 0.8579 . ? O5 H2O5 0.8501 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 Au1 173.5(3) . . ? C2 C1 Ag1 79.3(2) . . ? Au1 C1 Ag1 103.56(15) . . ? C1 C2 C7 169.7(4) . . ? C1 C2 Ag1 71.5(2) . . ? C7 C2 Ag1 114.0(2) . . ? C4 C3 Au2 176.5(3) . . ? C4 C3 Ag1 94.7(3) . . ? Au2 C3 Ag1 81.97(13) . . ? C3 C4 C16 171.8(4) . . ? C6 C5 Au3 172.6(3) . . ? C6 C5 Ag1 85.2(3) . . ? Au3 C5 Ag1 101.97(17) . . ? C5 C6 C25 166.8(4) . . ? C5 C6 Ag1 65.9(2) . . ? C25 C6 Ag1 127.2(3) . . ? O1 C7 C2 107.8(3) . . ? O1 C7 C8 111.6(3) . . ? C2 C7 C8 106.5(3) . . ? O1 C7 C12 103.9(3) . . ? C2 C7 C12 113.7(3) . . ? C8 C7 C12 113.3(3) . . ? C9 C8 C7 118.7(3) . . ? C9 C8 H8A 107.6 . . ? C7 C8 H8A 107.6 . . ? C9 C8 H8B 107.6 . . ? C7 C8 H8B 107.6 . . ? H8A C8 H8B 107.1 . . ? C10 C9 C8 113.2(3) . . ? C10 C9 C11 109.6(4) . . ? C8 C9 C11 108.2(4) . . ? C10 C9 H9 108.6 . . ? C8 C9 H9 108.6 . . ? C11 C9 H9 108.6 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C13 C12 C7 119.1(3) . . ? C13 C12 H12A 107.5 . . ? C7 C12 H12A 107.5 . . ? C13 C12 H12B 107.5 . . ? C7 C12 H12B 107.5 . . ? H12A C12 H12B 107.0 . . ? C12 C13 C15 113.5(3) . . ? C12 C13 C14 108.7(4) . . ? C15 C13 C14 110.0(4) . . ? C12 C13 H13 108.2 . . ? C15 C13 H13 108.2 . . ? C14 C13 H13 108.2 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? O2 C16 C4 107.8(3) . . ? O2 C16 C17 109.5(3) . . ? C4 C16 C17 108.6(3) . . ? O2 C16 C21 110.9(3) . . ? C4 C16 C21 109.3(3) . . ? C17 C16 C21 110.6(3) . . ? C16 C17 C18 114.4(3) . . ? C16 C17 H17A 108.7 . . ? C18 C17 H17A 108.7 . . ? C16 C17 H17B 108.7 . . ? C18 C17 H17B 108.7 . . ? H17A C17 H17B 107.6 . . ? C20 C18 C19 110.2(4) . . ? C20 C18 C17 110.8(4) . . ? C19 C18 C17 111.8(3) . . ? C20 C18 H18 108.0 . . ? C19 C18 H18 108.0 . . ? C17 C18 H18 108.0 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C16 116.9(3) . . ? C22 C21 H21A 108.1 . . ? C16 C21 H21A 108.1 . . ? C22 C21 H21B 108.1 . . ? C16 C21 H21B 108.1 . . ? H21A C21 H21B 107.3 . . ? C23 C22 C24 108.8(4) . . ? C23 C22 C21 114.1(4) . . ? C24 C22 C21 109.8(4) . . ? C23 C22 H22 108.0 . . ? C24 C22 H22 108.0 . . ? C21 C22 H22 108.0 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? O31 C25 C126 114.0(5) . . ? O31 C25 O3 25.5(3) . . ? C126 C25 O3 125.1(5) . . ? O31 C25 C6 110.6(4) . . ? C126 C25 C6 113.6(4) . . ? O3 C25 C6 116.5(4) . . ? O31 C25 C30 125.4(5) . . ? C126 C25 C30 62.5(5) . . ? O3 C25 C30 107.2(5) . . ? C6 C25 C30 120.3(4) . . ? O31 C25 C130 104.6(5) . . ? C126 C25 C130 113.6(5) . . ? O3 C25 C130 79.2(5) . . ? C6 C25 C130 99.1(4) . . ? C30 C25 C130 51.1(4) . . ? O31 C25 C26 78.7(5) . . ? C126 C25 C26 44.0(4) . . ? O3 C25 C26 100.6(5) . . ? C6 C25 C26 105.6(4) . . ? C30 C25 C26 103.9(5) . . ? C130 C25 C26 152.1(5) . . ? C25 O3 H3 109.5 . . ? C25 O3 H31A 97.8 . . ? H3 O3 H31A 36.3 . . ? C27 C26 C25 118.8(7) . . ? C27 C26 H26A 107.6 . . ? C25 C26 H26A 107.6 . . ? C27 C26 H26B 107.6 . . ? C25 C26 H26B 107.6 . . ? H26A C26 H26B 107.0 . . ? C28 C27 C29 107.0(16) . . ? C28 C27 C26 115.3(16) . . ? C29 C27 C26 110.7(11) . . ? C28 C27 H27 107.9 . . ? C29 C27 H27 107.9 . . ? C26 C27 H27 107.9 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31 C30 C25 113.9(6) . . ? C31 C30 H30A 108.8 . . ? C25 C30 H30A 108.8 . . ? C31 C30 H30B 108.8 . . ? C25 C30 H30B 108.8 . . ? H30A C30 H30B 107.7 . . ? C33 C31 C32 109.7(9) . . ? C33 C31 C30 113.3(9) . . ? C32 C31 C30 108.4(8) . . ? C33 C31 H31 108.5 . . ? C32 C31 H31 108.5 . . ? C30 C31 H31 108.5 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C25 O31 H3 98.6 . . ? C25 O31 H31A 109.6 . . ? H3 O31 H31A 34.3 . . ? C25 C126 C127 115.6(7) . . ? C25 C126 H12C 108.4 . . ? C127 C126 H12C 108.4 . . ? C25 C126 H12D 108.4 . . ? C127 C126 H12D 108.4 . . ? H12C C126 H12D 107.4 . . ? C126 C127 C129 111.3(10) . . ? C126 C127 C128 114.1(13) . . ? C129 C127 C128 109.6(15) . . ? C126 C127 H127 107.1 . . ? C129 C127 H127 107.1 . . ? C128 C127 H127 107.1 . . ? C127 C128 H12E 109.5 . . ? C127 C128 H12F 109.5 . . ? H12E C128 H12F 109.5 . . ? C127 C128 H12G 109.5 . . ? H12E C128 H12G 109.5 . . ? H12F C128 H12G 109.5 . . ? C127 C129 H12H 109.5 . . ? C127 C129 H12I 109.5 . . ? H12H C129 H12I 109.5 . . ? C127 C129 H12J 109.5 . . ? H12H C129 H12J 109.5 . . ? H12I C129 H12J 109.5 . . ? C131 C130 C25 119.9(6) . . ? C131 C130 H13A 107.3 . . ? C25 C130 H13A 107.3 . . ? C131 C130 H13B 107.3 . . ? C25 C130 H13B 107.3 . . ? H13A C130 H13B 106.9 . . ? C132 C131 C133 110.4(9) . . ? C132 C131 C130 115.8(9) . . ? C133 C131 C130 108.4(8) . . ? C132 C131 H131 107.3 . . ? C133 C131 H131 107.3 . . ? C130 C131 H131 107.3 . . ? C131 C132 H13C 109.5 . . ? C131 C132 H13D 109.5 . . ? H13C C132 H13D 109.5 . . ? C131 C132 H13E 109.5 . . ? H13C C132 H13E 109.5 . . ? H13D C132 H13E 109.5 . . ? C131 C133 H13F 109.5 . . ? C131 C133 H13G 109.5 . . ? H13F C133 H13G 109.5 . . ? C131 C133 H13H 109.5 . . ? H13F C133 H13H 109.5 . . ? H13G C133 H13H 109.5 . . ? C35 C34 C39 118.6(4) . . ? C35 C34 P1 120.8(3) . . ? C39 C34 P1 120.6(3) . . ? C34 C35 C36 120.2(5) . . ? C34 C35 H35 119.9 . . ? C36 C35 H35 119.9 . . ? C37 C36 C35 120.2(5) . . ? C37 C36 H36 119.9 . . ? C35 C36 H36 119.9 . . ? C38 C37 C36 120.5(4) . . ? C38 C37 H37 119.7 . . ? C36 C37 H37 119.7 . . ? C37 C38 C39 119.6(4) . . ? C37 C38 H38 120.2 . . ? C39 C38 H38 120.2 . . ? C38 C39 C34 120.8(4) . . ? C38 C39 H39 119.6 . . ? C34 C39 H39 119.6 . . ? C41 C40 C45 119.1(4) . . ? C41 C40 P1 122.8(3) . . ? C45 C40 P1 118.0(3) . . ? C40 C41 C42 120.0(4) . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C43 C42 C41 120.4(5) . . ? C43 C42 H42 119.8 . . ? C41 C42 H42 119.8 . . ? C42 C43 C44 119.7(5) . . ? C42 C43 H43 120.2 . . ? C44 C43 H43 120.2 . . ? C43 C44 C45 121.0(5) . . ? C43 C44 H44 119.5 . . ? C45 C44 H44 119.5 . . ? C44 C45 C40 119.7(5) . . ? C44 C45 H45 120.1 . . ? C40 C45 H45 120.1 . . ? C47 C46 C51 118.1(4) . . ? C47 C46 P2 121.0(3) . . ? C51 C46 P2 120.9(3) . . ? C48 C47 C46 121.2(4) . . ? C48 C47 H47 119.4 . . ? C46 C47 H47 119.4 . . ? C49 C48 C47 120.0(4) . . ? C49 C48 H48 120.0 . . ? C47 C48 H48 120.0 . . ? C50 C49 C48 120.1(5) . . ? C50 C49 H49 120.0 . . ? C48 C49 H49 120.0 . . ? C49 C50 C51 120.6(5) . . ? C49 C50 H50 119.7 . . ? C51 C50 H50 119.7 . . ? C50 C51 C46 120.1(4) . . ? C50 C51 H51 120.0 . . ? C46 C51 H51 120.0 . . ? C53 C52 C57 119.5(4) . . ? C53 C52 P3 118.1(3) . . ? C57 C52 P3 122.4(3) . . ? C52 C53 C54 120.0(5) . . ? C52 C53 H53 120.0 . . ? C54 C53 H53 120.0 . . ? C55 C54 C53 120.5(5) . . ? C55 C54 H54 119.7 . . ? C53 C54 H54 119.7 . . ? C54 C55 C56 119.7(5) . . ? C54 C55 H55 120.1 . . ? C56 C55 H55 120.1 . . ? C55 C56 C57 120.9(5) . . ? C55 C56 H56 119.5 . . ? C57 C56 H56 119.5 . . ? C56 C57 C52 119.4(4) . . ? C56 C57 H57 120.3 . . ? C52 C57 H57 120.3 . . ? C59 C58 C63 119.5(4) . . ? C59 C58 P3 119.7(3) . . ? C63 C58 P3 120.8(3) . . ? C58 C59 C60 119.7(4) . . ? C58 C59 H59 120.1 . . ? C60 C59 H59 120.1 . . ? C61 C60 C59 120.6(5) . . ? C61 C60 H60 119.7 . . ? C59 C60 H60 119.7 . . ? C60 C61 C62 120.0(4) . . ? C60 C61 H61 120.0 . . ? C62 C61 H61 120.0 . . ? C61 C62 C63 119.9(4) . . ? C61 C62 H62 120.1 . . ? C63 C62 H62 120.1 . . ? C62 C63 C58 120.2(4) . . ? C62 C63 H63 119.9 . . ? C58 C63 H63 119.9 . . ? C65 C64 P3 117.4(3) . . ? C65 C64 H64A 108.0 . . ? P3 C64 H64A 108.0 . . ? C65 C64 H64B 108.0 . . ? P3 C64 H64B 108.0 . . ? H64A C64 H64B 107.2 . . ? C64 C65 P2 117.6(3) . . ? C64 C65 H65A 107.9 . . ? P2 C65 H65A 107.9 . . ? C64 C65 H65B 107.9 . . ? P2 C65 H65B 107.9 . . ? H65A C65 H65B 107.2 . . ? C67 C66 P2 118.5(3) . . ? C67 C66 H66A 107.7 . . ? P2 C66 H66A 107.7 . . ? C67 C66 H66B 107.7 . . ? P2 C66 H66B 107.7 . . ? H66A C66 H66B 107.1 . . ? C66 C67 P1 117.8(3) . . ? C66 C67 H67A 107.8 . . ? P1 C67 H67A 107.8 . . ? C66 C67 H67B 107.8 . . ? P1 C67 H67B 107.8 . . ? H67A C67 H67B 107.2 . . ? C7 O1 H1 109.5 . . ? C16 O2 H2 109.5 . . ? C40 P1 C34 103.20(18) . . ? C40 P1 C67 106.80(19) . . ? C34 P1 C67 101.19(16) . . ? C40 P1 Au1 114.53(13) . . ? C34 P1 Au1 113.22(13) . . ? C67 P1 Au1 116.31(13) . . ? C46 P2 C66 105.99(18) . . ? C46 P2 C65 105.77(18) . . ? C66 P2 C65 99.52(17) . . ? C46 P2 Au2 115.92(12) . . ? C66 P2 Au2 115.07(13) . . ? C65 P2 Au2 112.90(13) . . ? C52 P3 C58 106.89(18) . . ? C52 P3 C64 107.34(19) . . ? C58 P3 C64 102.30(17) . . ? C52 P3 Au3 112.75(13) . . ? C58 P3 Au3 111.53(13) . . ? C64 P3 Au3 115.22(13) . . ? F1 P4 F3 173.3(4) . . ? F1 P4 F2 88.8(3) . . ? F3 P4 F2 95.3(3) . . ? F1 P4 F4 94.3(3) . . ? F3 P4 F4 90.9(3) . . ? F2 P4 F4 90.9(3) . . ? F1 P4 F6 85.4(4) . . ? F3 P4 F6 89.2(3) . . ? F2 P4 F6 92.0(3) . . ? F4 P4 F6 177.2(3) . . ? F1 P4 F5 88.4(3) . . ? F3 P4 F5 87.7(3) . . ? F2 P4 F5 176.6(3) . . ? F4 P4 F5 87.5(3) . . ? F6 P4 F5 89.7(3) . . ? C5 Ag1 C1 157.54(14) . . ? C5 Ag1 C2 147.34(14) . . ? C1 Ag1 C2 29.23(12) . . ? C5 Ag1 C6 28.94(13) . . ? C1 Ag1 C6 140.43(13) . . ? C2 Ag1 C6 119.02(13) . . ? C5 Ag1 C3 106.04(14) . . ? C1 Ag1 C3 90.84(12) . . ? C2 Ag1 C3 104.76(12) . . ? C6 Ag1 C3 128.34(13) . . ? C5 Ag1 Au2 93.03(10) . . ? C1 Ag1 Au2 89.87(9) . . ? C2 Ag1 Au2 117.44(9) . . ? C6 Ag1 Au2 121.86(9) . . ? C3 Ag1 Au2 41.72(8) . . ? C5 Ag1 Au3 36.16(10) . . ? C1 Ag1 Au3 143.10(9) . . ? C2 Ag1 Au3 171.57(8) . . ? C6 Ag1 Au3 65.09(9) . . ? C3 Ag1 Au3 75.57(8) . . ? Au2 Ag1 Au3 57.148(6) . . ? C1 Au1 P1 173.89(10) . . ? C1 Au1 Au2 95.04(10) . . ? P1 Au1 Au2 90.76(2) . . ? C3 Au2 P2 176.21(11) . . ? C3 Au2 Ag1 56.31(11) . . ? P2 Au2 Ag1 126.78(3) . . ? C3 Au2 Au3 89.88(11) . . ? P2 Au2 Au3 89.66(2) . . ? Ag1 Au2 Au3 67.128(7) . . ? C3 Au2 Au1 86.60(10) . . ? P2 Au2 Au1 96.58(2) . . ? Ag1 Au2 Au1 69.500(7) . . ? Au3 Au2 Au1 129.689(7) . . ? C5 Au3 P3 172.46(11) . . ? C5 Au3 Au2 97.28(11) . . ? P3 Au3 Au2 90.25(2) . . ? C5 Au3 Ag1 41.87(11) . . ? P3 Au3 Ag1 145.60(3) . . ? Au2 Au3 Ag1 55.724(6) . . ? C68 O4 H4 109.5 . . ? O4 C68 H68A 109.5 . . ? O4 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? O4 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? H1O5 O5 H2O5 107.0 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.879 _refine_diff_density_min -1.512 _refine_diff_density_rms 0.110 #===END=== _database_code_depnum_ccdc_archive 'CCDC 962938'