# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_publication_text _journal_name_full Chem.Commun. #TrackingRef '- 836362.cif' _journal_coden_Cambridge 0182 _publ_contact_author_name 'Jingui Qin' _publ_contact_author_address 'Department of Chemistry, Wuhan University, Wuhan 430072, P. R. China.' _publ_contact_author_email jgqin@whu.edu.cn _publ_contact_author_phone 027-68752330 loop_ _publ_author_name _publ_author_address 'Li Qu' 'Department of Chemistry, Wuhan University, Wuhan 430072, P. R. China.' 'Jingui Qin' 'Department of Chemistry, Wuhan University, Wuhan 430072, P. R. China.' data_1 _database_code_depnum_ccdc_archive 'CCDC 836362' #TrackingRef '- 836362.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H10 F6 Ni S4' _chemical_formula_weight 527.21 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.924(2) _cell_length_b 9.3396(16) _cell_length_c 8.7683(15) _cell_angle_alpha 90.00 _cell_angle_beta 91.294(2) _cell_angle_gamma 90.00 _cell_volume 976.2(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour ? _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.794 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 528 _exptl_absorpt_coefficient_mu 1.479 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6736 _exptl_absorpt_correction_T_max 0.7272 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5278 _diffrn_reflns_av_R_equivalents 0.0232 _diffrn_reflns_av_sigmaI/netI 0.0254 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.77 _diffrn_reflns_theta_max 26.00 _reflns_number_total 1918 _reflns_number_gt 1684 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1091P)^2^+1.8609P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.024(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1918 _refine_ls_number_parameters 134 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0656 _refine_ls_R_factor_gt 0.0604 _refine_ls_wR_factor_ref 0.1760 _refine_ls_wR_factor_gt 0.1688 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.063 _refine_ls_shift/su_max 0.010 _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 0.2981(4) 0.5323(5) 0.4240(5) 0.0406(10) Uani 1 1 d . . . C2 C 0.2843(5) 0.6469(6) 0.5222(6) 0.0591(13) Uani 1 1 d . . . H2 H 0.3259 0.7301 0.5087 0.071 Uiso 1 1 calc R . . C3 C 0.2096(5) 0.6390(6) 0.6395(6) 0.0589(13) Uani 1 1 d . . . H3 H 0.2012 0.7163 0.7050 0.071 Uiso 1 1 calc R . . C4 C 0.1476(5) 0.5171(6) 0.6597(6) 0.0496(12) Uani 1 1 d . . . C5 C 0.1589(4) 0.4022(5) 0.5606(6) 0.0492(11) Uani 1 1 d . . . H5 H 0.1164 0.3198 0.5737 0.059 Uiso 1 1 calc R . . C6 C 0.2328(4) 0.4107(5) 0.4434(5) 0.0459(10) Uani 1 1 d . . . H6 H 0.2392 0.3343 0.3762 0.055 Uiso 1 1 calc R . . C7 C 0.0700(5) 0.5055(6) 0.7906(6) 0.0577(14) Uani 1 1 d . . . C8 C 0.4808(4) 0.6121(6) 0.3200(5) 0.0503(12) Uani 1 1 d . . . H8 H 0.4966 0.6585 0.4119 0.060 Uiso 1 1 calc R . . C9 C 0.3812(4) 0.5410(5) 0.3016(5) 0.0406(10) Uani 1 1 d . . . F1 F 0.0472(11) 0.6187(7) 0.8524(13) 0.282(8) Uani 1 1 d . . . F2 F -0.0246(5) 0.4567(15) 0.7560(8) 0.219(5) Uani 1 1 d . . . F3 F 0.1026(6) 0.4250(11) 0.8903(7) 0.196(4) Uani 1 1 d . . . Ni1 Ni 0.5000 0.5000 0.0000 0.0372(3) Uani 1 2 d S . . S1 S 0.35500(9) 0.45814(13) 0.13111(12) 0.0414(4) Uani 1 1 d . . . S2 S 0.57576(10) 0.61805(15) 0.18046(13) 0.0513(4) 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 0.044(2) 0.041(2) 0.037(2) 0.0013(18) 0.0084(18) 0.0021(18) C2 0.076(3) 0.047(3) 0.056(3) -0.008(2) 0.027(3) -0.009(3) C3 0.070(3) 0.056(3) 0.052(3) -0.013(2) 0.024(2) -0.003(3) C4 0.051(3) 0.058(3) 0.041(3) 0.003(2) 0.013(2) 0.008(2) C5 0.052(3) 0.046(3) 0.050(3) 0.000(2) 0.014(2) -0.003(2) C6 0.049(2) 0.044(2) 0.045(2) -0.0042(19) 0.0125(19) -0.002(2) C7 0.055(3) 0.075(4) 0.043(3) 0.004(2) 0.018(2) 0.013(3) C8 0.058(3) 0.057(3) 0.037(2) -0.009(2) 0.009(2) -0.012(2) C9 0.051(2) 0.037(2) 0.035(2) -0.0007(17) 0.0107(18) 0.0009(18) F1 0.452(16) 0.103(5) 0.305(11) -0.045(6) 0.337(13) -0.038(7) F2 0.067(3) 0.493(17) 0.100(4) 0.007(7) 0.043(3) -0.032(6) F3 0.156(5) 0.325(11) 0.111(4) 0.117(6) 0.091(4) 0.110(7) Ni1 0.0413(5) 0.0381(5) 0.0325(5) -0.0001(3) 0.0081(3) -0.0031(3) S1 0.0432(6) 0.0449(7) 0.0365(6) -0.0033(4) 0.0091(4) -0.0073(5) S2 0.0482(7) 0.0642(8) 0.0420(6) -0.0098(5) 0.0110(5) -0.0188(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.386(7) . ? C1 C6 1.390(7) . ? C1 C9 1.480(6) . ? C2 C3 1.378(7) . ? C2 H2 0.9300 . ? C3 C4 1.371(8) . ? C3 H3 0.9300 . ? C4 C5 1.389(7) . ? C4 C7 1.495(7) . ? C5 C6 1.371(6) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 F3 1.210(8) . ? C7 F1 1.221(8) . ? C7 F2 1.247(10) . ? C8 C9 1.367(7) . ? C8 S2 1.686(5) . ? C8 H8 0.9300 . ? C9 S1 1.706(4) . ? Ni1 S2 2.1144(12) 3_665 ? Ni1 S2 2.1144(12) . ? Ni1 S1 2.1339(11) . ? Ni1 S1 2.1339(11) 3_665 ? 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 C6 118.7(4) . . ? C2 C1 C9 120.0(4) . . ? C6 C1 C9 121.3(4) . . ? C3 C2 C1 120.7(5) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C4 C3 C2 120.1(5) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C3 C4 C5 120.0(5) . . ? C3 C4 C7 120.3(5) . . ? C5 C4 C7 119.6(5) . . ? C6 C5 C4 119.8(5) . . ? C6 C5 H5 120.1 . . ? C4 C5 H5 120.1 . . ? C5 C6 C1 120.7(4) . . ? C5 C6 H6 119.6 . . ? C1 C6 H6 119.6 . . ? F3 C7 F1 106.7(9) . . ? F3 C7 F2 102.9(8) . . ? F1 C7 F2 102.5(9) . . ? F3 C7 C4 113.9(5) . . ? F1 C7 C4 115.2(5) . . ? F2 C7 C4 114.3(6) . . ? C9 C8 S2 121.7(4) . . ? C9 C8 H8 119.1 . . ? S2 C8 H8 119.1 . . ? C8 C9 C1 122.4(4) . . ? C8 C9 S1 117.7(3) . . ? C1 C9 S1 119.9(4) . . ? S2 Ni1 S2 180 3_665 . ? S2 Ni1 S1 88.28(4) 3_665 . ? S2 Ni1 S1 91.72(4) . . ? S2 Ni1 S1 91.72(4) 3_665 3_665 ? S2 Ni1 S1 88.28(4) . 3_665 ? S1 Ni1 S1 180.0 . 3_665 ? C9 S1 Ni1 104.72(17) . . ? C8 S2 Ni1 104.10(17) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 1.9(8) . . . . ? C9 C1 C2 C3 -178.1(5) . . . . ? C1 C2 C3 C4 -0.3(9) . . . . ? C2 C3 C4 C5 -0.9(9) . . . . ? C2 C3 C4 C7 177.4(5) . . . . ? C3 C4 C5 C6 0.5(8) . . . . ? C7 C4 C5 C6 -177.8(5) . . . . ? C4 C5 C6 C1 1.1(8) . . . . ? C2 C1 C6 C5 -2.3(8) . . . . ? C9 C1 C6 C5 177.7(4) . . . . ? C3 C4 C7 F3 -107.6(9) . . . . ? C5 C4 C7 F3 70.7(10) . . . . ? C3 C4 C7 F1 16.2(13) . . . . ? C5 C4 C7 F1 -165.5(10) . . . . ? C3 C4 C7 F2 134.5(8) . . . . ? C5 C4 C7 F2 -47.2(10) . . . . ? S2 C8 C9 C1 178.7(4) . . . . ? S2 C8 C9 S1 -0.3(6) . . . . ? C2 C1 C9 C8 34.8(7) . . . . ? C6 C1 C9 C8 -145.2(5) . . . . ? C2 C1 C9 S1 -146.1(5) . . . . ? C6 C1 C9 S1 33.9(6) . . . . ? C8 C9 S1 Ni1 0.1(4) . . . . ? C1 C9 S1 Ni1 -179.0(3) . . . . ? S2 Ni1 S1 C9 -179.93(17) 3_665 . . . ? S2 Ni1 S1 C9 0.07(17) . . . . ? S1 Ni1 S1 C9 17.8(11) 3_665 . . . ? C9 C8 S2 Ni1 0.4(5) . . . . ? S2 Ni1 S2 C8 -100(25) 3_665 . . . ? S1 Ni1 S2 C8 -0.2(2) . . . . ? S1 Ni1 S2 C8 179.8(2) 3_665 . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.414 _refine_diff_density_min -0.879 _refine_diff_density_rms 0.156 # Attachment '- 836363.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 836363' #TrackingRef '- 836363.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H46 F6 N Ni S4' _chemical_formula_weight 769.67 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c 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 27.357(6) _cell_length_b 17.091(4) _cell_length_c 16.611(4) _cell_angle_alpha 90.00 _cell_angle_beta 103.722(3) _cell_angle_gamma 90.00 _cell_volume 7545(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour ? _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.355 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3224 _exptl_absorpt_coefficient_mu 0.790 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7862 _exptl_absorpt_correction_T_max 0.8092 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16866 _diffrn_reflns_av_R_equivalents 0.0669 _diffrn_reflns_av_sigmaI/netI 0.0724 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 23.87 _reflns_number_total 5624 _reflns_number_gt 3350 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0378P)^2^+5.3001P] 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 5624 _refine_ls_number_parameters 447 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0977 _refine_ls_R_factor_gt 0.0509 _refine_ls_wR_factor_ref 0.1261 _refine_ls_wR_factor_gt 0.1041 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.16443(17) -0.0159(3) 0.5539(3) 0.0798(14) Uani 1 1 d . A 4 H1 H 0.1325 -0.0118 0.5639 0.096 Uiso 1 1 calc R A 4 C2 C 0.17643(16) -0.0813(3) 0.5168(3) 0.0664(12) Uani 1 1 d . A 4 C3 C 0.14085(18) -0.1453(3) 0.4888(3) 0.0673(12) Uani 1 1 d . A 4 C4 C 0.0906(2) -0.1360(3) 0.4798(4) 0.1005(18) Uani 1 1 d . A 4 H4 H 0.0788 -0.0868 0.4900 0.121 Uiso 1 1 calc R A 4 C5 C 0.0561(2) -0.1951(3) 0.4566(4) 0.1056(19) Uani 1 1 d . A 4 H5 H 0.0221 -0.1862 0.4532 0.127 Uiso 1 1 calc R A 4 C6 C 0.0726(2) -0.2680(3) 0.4384(3) 0.0907(16) Uani 1 1 d . A 4 C7 C 0.1226(2) -0.2790(3) 0.4455(3) 0.0781(13) Uani 1 1 d . A 4 H7 H 0.1342 -0.3277 0.4335 0.094 Uiso 1 1 calc R A 4 C8 C 0.15637(18) -0.2192(3) 0.4701(3) 0.0711(12) Uani 1 1 d . A 4 H8 H 0.1904 -0.2283 0.4744 0.085 Uiso 1 1 calc R A 4 C9 C 0.0353(3) -0.3333(4) 0.4138(5) 0.0907(16) Uani 1 1 d . A 4 C10 C 0.37711(17) 0.0633(3) 0.5325(3) 0.0769(13) Uani 1 1 d . A 4 H10 H 0.4093 0.0596 0.5235 0.092 Uiso 1 1 calc R A 4 C11 C 0.36272(16) 0.1309(3) 0.5624(3) 0.0692(12) Uani 1 1 d . A 4 C12 C 0.39468(19) 0.2009(3) 0.5795(3) 0.0703(12) Uani 1 1 d . A 4 C13 C 0.4461(2) 0.1964(3) 0.6075(4) 0.0985(17) Uani 1 1 d . A 4 H13 H 0.4612 0.1475 0.6179 0.118 Uiso 1 1 calc R A 4 C14 C 0.4760(2) 0.2625(4) 0.6205(4) 0.1108(19) Uani 1 1 d . A 4 H14 H 0.5107 0.2576 0.6388 0.133 Uiso 1 1 calc R A 4 C15 C 0.4548(2) 0.3347(3) 0.6068(3) 0.0896(15) Uani 1 1 d . A 4 C16 C 0.4039(2) 0.3412(3) 0.5800(3) 0.0926(16) Uani 1 1 d . A 4 H16 H 0.3892 0.3905 0.5709 0.111 Uiso 1 1 calc R A 4 C17 C 0.37413(19) 0.2754(3) 0.5664(3) 0.0796(14) Uani 1 1 d . A 4 H17 H 0.3394 0.2809 0.5481 0.096 Uiso 1 1 calc R A 4 C18 C 0.4876(3) 0.4047(4) 0.6190(6) 0.133(3) Uani 1 1 d . A 4 C19 C 0.27542(17) 0.1381(3) 0.3360(3) 0.0842(14) Uani 1 1 d . B 4 H19A H 0.2566 0.1784 0.3566 0.101 Uiso 1 1 calc R B 4 H19B H 0.2990 0.1155 0.3833 0.101 Uiso 1 1 calc R B 4 C20 C 0.2385(2) 0.0737(3) 0.2943(4) 0.1089(18) Uani 1 1 d . B 4 H20A H 0.2280 0.0841 0.2353 0.131 Uiso 1 1 calc R B 4 H20B H 0.2556 0.0236 0.3017 0.131 Uiso 1 1 calc R B 4 C21 C 0.1943(2) 0.0698(4) 0.3285(4) 0.1141(19) Uani 1 1 d . B 4 H21A H 0.1766 0.1194 0.3182 0.137 Uiso 1 1 calc R B 4 H21B H 0.2054 0.0634 0.3881 0.137 Uiso 1 1 calc R B 4 C22 C 0.1585(2) 0.0061(4) 0.2951(4) 0.127(2) Uani 1 1 d . B 4 H22A H 0.1461 0.0130 0.2364 0.190 Uiso 1 1 calc R B 4 H22B H 0.1309 0.0074 0.3215 0.190 Uiso 1 1 calc R B 4 H22C H 0.1754 -0.0434 0.3057 0.190 Uiso 1 1 calc R B 4 C23 C 0.26968(19) 0.2199(3) 0.2095(3) 0.0892(15) Uani 1 1 d . B 4 H23A H 0.2440 0.1838 0.1810 0.107 Uiso 1 1 calc R B 4 H23B H 0.2887 0.2366 0.1701 0.107 Uiso 1 1 calc R B 4 C24 C 0.2438(2) 0.2914(3) 0.2356(3) 0.1061(18) Uani 1 1 d . B 4 H24A H 0.2680 0.3339 0.2474 0.127 Uiso 1 1 calc R B 4 H24B H 0.2341 0.2791 0.2866 0.127 Uiso 1 1 calc R B 4 C25 C 0.1969(3) 0.3204(4) 0.1718(4) 0.135(3) Uani 1 1 d . B 4 H25A H 0.1909 0.3750 0.1820 0.162 Uiso 1 1 calc R B 4 H25B H 0.2024 0.3159 0.1164 0.162 Uiso 1 1 calc R B 4 C26 C 0.1534(3) 0.2742(5) 0.1778(4) 0.175(3) Uani 1 1 d . B 4 H26A H 0.1600 0.2199 0.1700 0.262 Uiso 1 1 calc R B 4 H26B H 0.1247 0.2907 0.1358 0.262 Uiso 1 1 calc R B 4 H26C H 0.1467 0.2815 0.2315 0.262 Uiso 1 1 calc R B 4 C27 C 0.34202(16) 0.2322(3) 0.3334(3) 0.0729(13) Uani 1 1 d . B 4 H27A H 0.3231 0.2708 0.3565 0.087 Uiso 1 1 calc R B 4 H27B H 0.3626 0.2032 0.3793 0.087 Uiso 1 1 calc R B 4 C28 C 0.37641(17) 0.2747(3) 0.2886(3) 0.0851(15) Uani 1 1 d . B 4 H28A H 0.3983 0.2373 0.2706 0.102 Uiso 1 1 calc R B 4 H28B H 0.3564 0.3006 0.2398 0.102 Uiso 1 1 calc R B 4 C29 C 0.40751(18) 0.3340(3) 0.3449(4) 0.0955(17) Uani 1 1 d . B 4 H29A H 0.4260 0.3082 0.3949 0.115 Uiso 1 1 calc R B 4 H29B H 0.3855 0.3726 0.3607 0.115 Uiso 1 1 calc R B 4 C30 C 0.4445(2) 0.3750(3) 0.3030(4) 0.131(2) Uani 1 1 d . B 4 H30A H 0.4663 0.3368 0.2874 0.197 Uiso 1 1 calc R B 4 H30B H 0.4642 0.4119 0.3407 0.197 Uiso 1 1 calc R B 4 H30C H 0.4262 0.4019 0.2544 0.197 Uiso 1 1 calc R B 4 C31 C 0.33245(19) 0.1145(3) 0.2410(3) 0.0836(14) Uani 1 1 d . B 4 H31A H 0.3076 0.0792 0.2085 0.100 Uiso 1 1 calc R B 4 H31B H 0.3492 0.1404 0.2030 0.100 Uiso 1 1 calc R B 4 C32 C 0.3709(2) 0.0665(3) 0.3010(3) 0.0914(15) Uani 1 1 d . B 4 H32A H 0.3970 0.1007 0.3318 0.110 Uiso 1 1 calc R B 4 H32B H 0.3548 0.0411 0.3402 0.110 Uiso 1 1 calc R B 4 C33 C 0.3944(2) 0.0053(3) 0.2568(4) 0.119(2) Uani 1 1 d . B 4 H33A H 0.3686 -0.0311 0.2294 0.142 Uiso 1 1 calc R B 4 H33B H 0.4080 0.0305 0.2145 0.142 Uiso 1 1 calc R B 4 C34 C 0.4358(3) -0.0396(4) 0.3139(5) 0.151(3) Uani 1 1 d . B 4 H34A H 0.4646 -0.0065 0.3316 0.226 Uiso 1 1 calc R B 4 H34B H 0.4447 -0.0842 0.2852 0.226 Uiso 1 1 calc R B 4 H34C H 0.4244 -0.0569 0.3613 0.226 Uiso 1 1 calc R B 4 F1 F 0.0434(9) -0.3680(13) 0.3452(12) 0.155(8) Uani 0.54(3) 1 d P C 1 F2 F 0.0422(6) -0.3867(10) 0.4713(11) 0.129(7) Uani 0.54(3) 1 d P C 1 F3 F -0.0091(3) -0.3141(7) 0.4025(16) 0.141(10) Uani 0.54(3) 1 d P C 1 F4 F 0.48897(18) 0.4368(2) 0.5461(4) 0.182(2) Uani 1 1 d . A 4 F5 F 0.46779(15) 0.4640(2) 0.6537(3) 0.1692(17) Uani 1 1 d . A 4 F6 F 0.53295(18) 0.3958(3) 0.6588(4) 0.194(2) Uani 1 1 d . A 4 F1' F 0.0062(14) -0.3199(15) 0.3398(19) 0.214(17) Uani 0.46(3) 1 d P C 2 F2' F 0.0511(4) -0.3995(8) 0.406(3) 0.151(13) Uani 0.46(3) 1 d P C 2 F3' F 0.003(2) -0.343(3) 0.461(3) 0.35(2) Uani 0.46(3) 1 d P C 2 N1 N 0.30507(14) 0.1760(2) 0.2797(2) 0.0713(10) Uani 1 1 d . B 4 Ni1 Ni 0.27120(2) 0.02214(3) 0.54542(3) 0.0665(2) Uani 1 1 d . A 4 S2 S 0.30269(5) 0.13536(7) 0.57883(8) 0.0745(4) Uani 1 1 d . A 4 S3 S 0.23728(5) -0.08859(7) 0.50426(8) 0.0755(4) Uani 1 1 d . A 4 S4 S 0.33790(5) -0.01507(7) 0.51075(9) 0.0827(4) Uani 1 1 d . A 4 S5 S 0.20562(5) 0.05910(7) 0.58292(8) 0.0844(4) Uani 1 1 d . A 4 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 0.076(3) 0.086(3) 0.084(3) -0.014(3) 0.032(3) 0.004(3) C2 0.069(3) 0.064(3) 0.066(3) 0.008(2) 0.015(2) 0.004(2) C3 0.069(3) 0.058(3) 0.075(3) 0.007(2) 0.017(2) 0.013(3) C4 0.075(4) 0.066(3) 0.154(5) -0.023(3) 0.014(3) 0.005(3) C5 0.067(4) 0.086(4) 0.158(6) -0.022(4) 0.015(3) 0.008(3) C6 0.087(4) 0.076(4) 0.103(4) -0.013(3) 0.010(3) 0.004(3) C7 0.098(4) 0.065(3) 0.074(3) -0.002(3) 0.025(3) 0.008(3) C8 0.074(3) 0.072(3) 0.071(3) 0.000(3) 0.024(2) 0.005(3) C9 0.087(5) 0.076(5) 0.103(6) -0.013(4) 0.010(4) 0.004(4) C10 0.076(3) 0.068(3) 0.092(4) 0.006(3) 0.029(3) 0.007(3) C11 0.072(3) 0.061(3) 0.075(3) 0.001(2) 0.018(2) 0.004(3) C12 0.079(4) 0.065(3) 0.068(3) 0.003(2) 0.020(3) 0.001(3) C13 0.086(4) 0.073(4) 0.133(5) 0.008(3) 0.019(3) 0.000(3) C14 0.088(4) 0.093(5) 0.150(6) 0.000(4) 0.026(4) -0.012(4) C15 0.098(5) 0.072(4) 0.105(4) -0.011(3) 0.037(3) -0.011(3) C16 0.109(5) 0.069(4) 0.108(4) -0.001(3) 0.042(3) 0.000(3) C17 0.081(4) 0.071(3) 0.093(4) -0.005(3) 0.034(3) 0.000(3) C18 0.154(8) 0.084(5) 0.178(8) -0.036(5) 0.072(6) -0.038(5) C19 0.089(4) 0.095(4) 0.076(3) -0.009(3) 0.036(3) -0.022(3) C20 0.105(4) 0.115(5) 0.117(5) -0.022(4) 0.046(4) -0.028(4) C21 0.104(5) 0.138(5) 0.102(5) -0.008(4) 0.030(4) -0.026(4) C22 0.115(5) 0.146(5) 0.121(5) -0.019(4) 0.031(4) -0.055(4) C23 0.104(4) 0.099(4) 0.061(3) -0.014(3) 0.013(3) -0.018(3) C24 0.103(4) 0.127(5) 0.088(4) -0.014(4) 0.020(3) 0.007(4) C25 0.160(7) 0.149(6) 0.082(4) 0.020(4) 0.000(4) -0.061(5) C26 0.174(8) 0.226(9) 0.115(6) -0.010(6) 0.015(5) 0.004(7) C27 0.075(3) 0.073(3) 0.070(3) -0.020(2) 0.015(2) -0.011(3) C28 0.080(4) 0.082(3) 0.099(4) -0.012(3) 0.032(3) -0.018(3) C29 0.071(3) 0.074(3) 0.147(5) -0.022(3) 0.035(3) -0.006(3) C30 0.087(4) 0.103(4) 0.206(7) 0.018(5) 0.039(4) -0.017(4) C31 0.103(4) 0.083(3) 0.073(3) -0.020(3) 0.039(3) -0.021(3) C32 0.110(4) 0.086(4) 0.086(4) -0.017(3) 0.039(3) -0.006(3) C33 0.146(6) 0.105(5) 0.115(5) -0.014(4) 0.051(4) 0.012(4) C34 0.145(6) 0.123(6) 0.182(7) -0.025(5) 0.035(5) 0.024(5) F1 0.206(16) 0.126(15) 0.133(13) -0.062(10) 0.041(11) -0.052(12) F2 0.130(10) 0.107(10) 0.142(11) 0.020(8) 0.018(7) -0.040(7) F3 0.039(6) 0.081(6) 0.28(3) -0.047(11) 0.000(8) -0.003(4) F4 0.223(5) 0.126(3) 0.228(5) 0.000(3) 0.115(4) -0.062(3) F5 0.165(4) 0.101(3) 0.260(5) -0.062(3) 0.086(3) -0.047(2) F6 0.118(3) 0.132(3) 0.311(7) -0.017(4) 0.006(4) -0.047(3) F1' 0.20(3) 0.148(15) 0.23(2) 0.002(15) -0.09(2) -0.021(17) F2' 0.101(8) 0.062(7) 0.27(4) -0.037(13) 0.008(15) 0.004(5) F3' 0.44(4) 0.28(3) 0.47(4) -0.22(3) 0.36(4) -0.22(3) N1 0.087(3) 0.077(3) 0.055(2) -0.015(2) 0.027(2) -0.013(2) Ni1 0.0786(4) 0.0594(4) 0.0643(4) 0.0037(3) 0.0222(3) 0.0068(3) S2 0.0853(9) 0.0664(8) 0.0766(8) -0.0085(6) 0.0287(6) 0.0025(6) S3 0.0822(9) 0.0586(7) 0.0903(9) 0.0015(6) 0.0296(7) 0.0087(6) S4 0.0837(9) 0.0583(7) 0.1115(11) -0.0056(7) 0.0335(7) 0.0067(7) S5 0.0885(9) 0.0770(8) 0.0947(10) -0.0216(7) 0.0356(7) -0.0016(7) _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 1.355(6) . ? C1 S5 1.699(5) . ? C1 H1 0.9300 . ? C2 C3 1.464(6) . ? C2 S3 1.730(4) . ? C3 C4 1.357(6) . ? C3 C8 1.391(6) . ? C4 C5 1.373(6) . ? C4 H4 0.9300 . ? C5 C6 1.383(7) . ? C5 H5 0.9300 . ? C6 C7 1.359(6) . ? C6 C9 1.502(7) . ? C7 C8 1.372(6) . ? C7 H7 0.9300 . ? C8 H8 0.9300 . ? C10 C11 1.353(6) . ? C10 S4 1.701(5) . ? C10 H10 0.9300 . ? C11 C12 1.468(6) . ? C11 S2 1.729(4) . ? C12 C13 1.375(6) . ? C12 C17 1.388(6) . ? C13 C14 1.381(7) . ? C13 H13 0.9300 . ? C14 C15 1.360(7) . ? C14 H14 0.9300 . ? C15 C16 1.361(7) . ? C15 C18 1.480(8) . ? C16 C17 1.376(6) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C18 F6 1.269(9) . ? C18 F4 1.338(9) . ? C18 F5 1.342(8) . ? C19 N1 1.521(5) . ? C19 C20 1.541(6) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 C21 1.455(7) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 C22 1.482(7) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 N1 1.524(6) . ? C23 C24 1.527(6) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 C25 1.538(7) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 C26 1.451(8) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.517(6) . ? C27 N1 1.521(5) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 C29 1.500(6) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.528(7) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 C32 1.509(6) . ? C31 N1 1.519(5) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C33 1.507(7) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 C34 1.503(8) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? Ni1 S5 2.1298(14) . ? Ni1 S4 2.1366(14) . ? Ni1 S2 2.1372(14) . ? Ni1 S3 2.1468(14) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 S5 122.4(4) . . ? C2 C1 H1 118.8 . . ? S5 C1 H1 118.8 . . ? C1 C2 C3 123.1(4) . . ? C1 C2 S3 117.2(4) . . ? C3 C2 S3 119.6(3) . . ? C4 C3 C8 115.9(4) . . ? C4 C3 C2 121.9(4) . . ? C8 C3 C2 122.3(4) . . ? C3 C4 C5 123.7(5) . . ? C3 C4 H4 118.1 . . ? C5 C4 H4 118.1 . . ? C4 C5 C6 119.1(5) . . ? C4 C5 H5 120.4 . . ? C6 C5 H5 120.4 . . ? C7 C6 C5 118.6(5) . . ? C7 C6 C9 121.8(5) . . ? C5 C6 C9 119.5(6) . . ? C6 C7 C8 121.1(5) . . ? C6 C7 H7 119.5 . . ? C8 C7 H7 119.5 . . ? C7 C8 C3 121.5(5) . . ? C7 C8 H8 119.2 . . ? C3 C8 H8 119.2 . . ? C11 C10 S4 121.8(4) . . ? C11 C10 H10 119.1 . . ? S4 C10 H10 119.1 . . ? C10 C11 C12 123.6(4) . . ? C10 C11 S2 117.8(4) . . ? C12 C11 S2 118.6(3) . . ? C13 C12 C17 116.6(5) . . ? C13 C12 C11 122.3(4) . . ? C17 C12 C11 121.1(5) . . ? C12 C13 C14 121.8(5) . . ? C12 C13 H13 119.1 . . ? C14 C13 H13 119.1 . . ? C15 C14 C13 120.3(5) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C14 C15 C16 119.4(5) . . ? C14 C15 C18 119.4(6) . . ? C16 C15 C18 121.3(6) . . ? C15 C16 C17 120.5(5) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C16 C17 C12 121.5(5) . . ? C16 C17 H17 119.3 . . ? C12 C17 H17 119.3 . . ? F6 C18 F4 106.6(7) . . ? F6 C18 F5 108.2(7) . . ? F4 C18 F5 100.4(7) . . ? F6 C18 C15 117.4(8) . . ? F4 C18 C15 110.7(7) . . ? F5 C18 C15 112.1(6) . . ? N1 C19 C20 114.6(4) . . ? N1 C19 H19A 108.6 . . ? C20 C19 H19A 108.6 . . ? N1 C19 H19B 108.6 . . ? C20 C19 H19B 108.6 . . ? H19A C19 H19B 107.6 . . ? C21 C20 C19 111.9(5) . . ? C21 C20 H20A 109.2 . . ? C19 C20 H20A 109.2 . . ? C21 C20 H20B 109.2 . . ? C19 C20 H20B 109.2 . . ? H20A C20 H20B 107.9 . . ? C20 C21 C22 115.1(5) . . ? C20 C21 H21A 108.5 . . ? C22 C21 H21A 108.5 . . ? C20 C21 H21B 108.5 . . ? C22 C21 H21B 108.5 . . ? H21A C21 H21B 107.5 . . ? N1 C23 C24 115.5(4) . . ? N1 C23 H23A 108.4 . . ? C24 C23 H23A 108.4 . . ? N1 C23 H23B 108.4 . . ? C24 C23 H23B 108.4 . . ? H23A C23 H23B 107.5 . . ? C23 C24 C25 115.4(5) . . ? C23 C24 H24A 108.4 . . ? C25 C24 H24A 108.4 . . ? C23 C24 H24B 108.4 . . ? C25 C24 H24B 108.4 . . ? H24A C24 H24B 107.5 . . ? C26 C25 C24 110.0(5) . . ? C26 C25 H25A 109.7 . . ? C24 C25 H25A 109.7 . . ? C26 C25 H25B 109.7 . . ? C24 C25 H25B 109.7 . . ? H25A C25 H25B 108.2 . . ? C28 C27 N1 114.6(4) . . ? C28 C27 H27A 108.6 . . ? N1 C27 H27A 108.6 . . ? C28 C27 H27B 108.6 . . ? N1 C27 H27B 108.6 . . ? H27A C27 H27B 107.6 . . ? C29 C28 C27 110.1(4) . . ? C29 C28 H28A 109.6 . . ? C27 C28 H28A 109.6 . . ? C29 C28 H28B 109.6 . . ? C27 C28 H28B 109.6 . . ? H28A C28 H28B 108.2 . . ? C28 C29 C30 111.3(5) . . ? C28 C29 H29A 109.4 . . ? C30 C29 H29A 109.4 . . ? C28 C29 H29B 109.4 . . ? C30 C29 H29B 109.4 . . ? H29A C29 H29B 108.0 . . ? C32 C31 N1 115.7(4) . . ? C32 C31 H31A 108.4 . . ? N1 C31 H31A 108.4 . . ? C32 C31 H31B 108.4 . . ? N1 C31 H31B 108.4 . . ? H31A C31 H31B 107.4 . . ? C33 C32 C31 111.6(5) . . ? C33 C32 H32A 109.3 . . ? C31 C32 H32A 109.3 . . ? C33 C32 H32B 109.3 . . ? C31 C32 H32B 109.3 . . ? H32A C32 H32B 108.0 . . ? C34 C33 C32 113.1(5) . . ? C34 C33 H33A 109.0 . . ? C32 C33 H33A 109.0 . . ? C34 C33 H33B 109.0 . . ? C32 C33 H33B 109.0 . . ? H33A C33 H33B 107.8 . . ? C31 N1 C27 111.1(3) . . ? C31 N1 C19 110.7(4) . . ? C27 N1 C19 106.6(3) . . ? C31 N1 C23 107.7(4) . . ? C27 N1 C23 110.6(3) . . ? C19 N1 C23 110.2(4) . . ? S5 Ni1 S4 178.67(6) . . ? S5 Ni1 S2 88.35(5) . . ? S4 Ni1 S2 91.26(5) . . ? S5 Ni1 S3 91.38(5) . . ? S4 Ni1 S3 89.09(5) . . ? S2 Ni1 S3 176.35(6) . . ? C11 S2 Ni1 105.00(16) . . ? C2 S3 Ni1 104.73(16) . . ? C10 S4 Ni1 104.14(17) . . ? C1 S5 Ni1 103.98(17) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S5 C1 C2 C3 -177.8(3) . . . . ? S5 C1 C2 S3 3.3(6) . . . . ? C1 C2 C3 C4 16.1(7) . . . . ? S3 C2 C3 C4 -165.0(4) . . . . ? C1 C2 C3 C8 -163.6(5) . . . . ? S3 C2 C3 C8 15.3(6) . . . . ? C8 C3 C4 C5 2.1(8) . . . . ? C2 C3 C4 C5 -177.6(5) . . . . ? C3 C4 C5 C6 -2.2(9) . . . . ? C4 C5 C6 C7 1.1(9) . . . . ? C4 C5 C6 C9 179.4(6) . . . . ? C5 C6 C7 C8 0.0(8) . . . . ? C9 C6 C7 C8 -178.3(5) . . . . ? C6 C7 C8 C3 0.0(7) . . . . ? C4 C3 C8 C7 -1.0(7) . . . . ? C2 C3 C8 C7 178.7(4) . . . . ? S4 C10 C11 C12 -177.9(3) . . . . ? S4 C10 C11 S2 0.4(6) . . . . ? C10 C11 C12 C13 -34.1(7) . . . . ? S2 C11 C12 C13 147.7(4) . . . . ? C10 C11 C12 C17 144.8(5) . . . . ? S2 C11 C12 C17 -33.5(6) . . . . ? C17 C12 C13 C14 -1.2(8) . . . . ? C11 C12 C13 C14 177.7(5) . . . . ? C12 C13 C14 C15 0.9(9) . . . . ? C13 C14 C15 C16 0.0(9) . . . . ? C13 C14 C15 C18 -178.4(6) . . . . ? C14 C15 C16 C17 -0.5(8) . . . . ? C18 C15 C16 C17 177.9(6) . . . . ? C15 C16 C17 C12 0.1(8) . . . . ? C13 C12 C17 C16 0.7(7) . . . . ? C11 C12 C17 C16 -178.2(5) . . . . ? C14 C15 C18 F6 -15.0(11) . . . . ? C16 C15 C18 F6 166.7(7) . . . . ? C14 C15 C18 F4 107.8(8) . . . . ? C16 C15 C18 F4 -70.6(9) . . . . ? C14 C15 C18 F5 -141.1(7) . . . . ? C16 C15 C18 F5 40.6(10) . . . . ? N1 C19 C20 C21 -148.4(5) . . . . ? C19 C20 C21 C22 -176.4(5) . . . . ? N1 C23 C24 C25 -161.8(5) . . . . ? C23 C24 C25 C26 81.9(8) . . . . ? N1 C27 C28 C29 174.4(4) . . . . ? C27 C28 C29 C30 177.1(4) . . . . ? N1 C31 C32 C33 177.8(4) . . . . ? C31 C32 C33 C34 175.6(5) . . . . ? C32 C31 N1 C27 56.6(5) . . . . ? C32 C31 N1 C19 -61.6(5) . . . . ? C32 C31 N1 C23 177.9(4) . . . . ? C28 C27 N1 C31 57.8(5) . . . . ? C28 C27 N1 C19 178.4(4) . . . . ? C28 C27 N1 C23 -61.8(5) . . . . ? C20 C19 N1 C31 -54.4(5) . . . . ? C20 C19 N1 C27 -175.4(4) . . . . ? C20 C19 N1 C23 64.6(5) . . . . ? C24 C23 N1 C31 -172.3(4) . . . . ? C24 C23 N1 C27 -50.7(5) . . . . ? C24 C23 N1 C19 66.9(5) . . . . ? C10 C11 S2 Ni1 1.3(4) . . . . ? C12 C11 S2 Ni1 179.7(3) . . . . ? S5 Ni1 S2 C11 176.88(16) . . . . ? S4 Ni1 S2 C11 -1.85(16) . . . . ? S3 Ni1 S2 C11 -97.3(9) . . . . ? C1 C2 S3 Ni1 -5.5(4) . . . . ? C3 C2 S3 Ni1 175.6(3) . . . . ? S5 Ni1 S3 C2 4.66(15) . . . . ? S4 Ni1 S3 C2 -176.58(15) . . . . ? S2 Ni1 S3 C2 -81.0(9) . . . . ? C11 C10 S4 Ni1 -1.8(4) . . . . ? S5 Ni1 S4 C10 -71(2) . . . . ? S2 Ni1 S4 C10 1.97(17) . . . . ? S3 Ni1 S4 C10 178.33(17) . . . . ? C2 C1 S5 Ni1 0.8(4) . . . . ? S4 Ni1 S5 C1 -114(2) . . . . ? S2 Ni1 S5 C1 173.04(17) . . . . ? S3 Ni1 S5 C1 -3.31(18) . . . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 23.87 _diffrn_measured_fraction_theta_full 0.963 _refine_diff_density_max 0.319 _refine_diff_density_min -0.308 _refine_diff_density_rms 0.046 data_1a _database_code_depnum_ccdc_archive 'CCDC 881734' #TrackingRef '- mlq1cc.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C120 H118 Ag2 Au6 B4 F16 N10 O P6 S2' _chemical_formula_weight 3710.96 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C2/c 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 33.6230(10) _cell_length_b 17.0023(5) _cell_length_c 23.3618(7) _cell_angle_alpha 90.00 _cell_angle_beta 105.930(3) _cell_angle_gamma 90.00 _cell_volume 12842.3(7) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.919 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7080 _exptl_absorpt_coefficient_mu 7.306 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2730 _exptl_absorpt_correction_T_max 0.3530 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Gemini S Ultra' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 41681 _diffrn_reflns_av_R_equivalents 0.0569 _diffrn_reflns_av_sigmaI/netI 0.1473 _diffrn_reflns_limit_h_min -45 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.71 _diffrn_reflns_theta_max 30.80 _reflns_number_total 17683 _reflns_number_gt 9470 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0547P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17683 _refine_ls_number_parameters 716 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0914 _refine_ls_R_factor_gt 0.0395 _refine_ls_wR_factor_ref 0.1181 _refine_ls_wR_factor_gt 0.0852 _refine_ls_goodness_of_fit_ref 0.843 _refine_ls_restrained_S_all 0.843 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.537459(10) 0.73744(2) 0.728447(15) 0.02205(8) Uani 1 1 d . . . Au2 Au 0.537912(10) 0.79950(2) 0.599076(15) 0.02622(9) Uani 1 1 d . . . Au3 Au 0.560202(10) 0.91093(2) 0.708238(15) 0.02421(9) Uani 1 1 d . . . Ag1 Ag 0.612137(19) 0.77839(4) 0.69544(3) 0.02445(16) Uani 1 1 d . . . P1 P 0.57699(6) 0.64180(14) 0.78512(10) 0.0217(5) Uani 1 1 d . . . P2 P 0.57712(8) 0.76161(16) 0.53919(11) 0.0288(6) Uani 1 1 d . . . P3 P 0.62082(7) 0.97105(14) 0.75560(10) 0.0237(5) Uani 1 1 d . . . S1 S 0.50093(6) 0.83686(14) 0.66511(10) 0.0266(5) Uani 1 1 d . . . C1 C 0.5865(2) 0.5596(5) 0.7421(4) 0.0225(19) Uani 1 1 d . . . C2 C 0.5616(3) 0.5477(6) 0.6831(4) 0.035(2) Uani 1 1 d . . . H2A H 0.5392 0.5822 0.6661 0.042 Uiso 1 1 calc R . . C3 C 0.5701(3) 0.4855(7) 0.6509(4) 0.040(3) Uani 1 1 d . . . H3A H 0.5536 0.4774 0.6112 0.049 Uiso 1 1 calc R . . C4 C 0.6017(3) 0.4353(7) 0.6747(5) 0.043(3) Uani 1 1 d . . . H4A H 0.6072 0.3929 0.6515 0.052 Uiso 1 1 calc R . . C5 C 0.6258(3) 0.4455(6) 0.7318(5) 0.038(3) Uani 1 1 d . . . H5A H 0.6479 0.4103 0.7482 0.046 Uiso 1 1 calc R . . C6 C 0.6177(3) 0.5066(6) 0.7654(4) 0.031(2) Uani 1 1 d . . . H6A H 0.6340 0.5126 0.8054 0.037 Uiso 1 1 calc R . . C7 C 0.5583(3) 0.6016(6) 0.8448(4) 0.029(2) Uani 1 1 d . . . C8 C 0.5508(3) 0.5228(6) 0.8506(4) 0.035(2) Uani 1 1 d . . . H8A H 0.5530 0.4866 0.8207 0.042 Uiso 1 1 calc R . . C9 C 0.5398(3) 0.4966(8) 0.9009(5) 0.051(3) Uani 1 1 d . . . H9A H 0.5349 0.4421 0.9050 0.061 Uiso 1 1 calc R . . C10 C 0.5361(3) 0.5470(9) 0.9436(5) 0.050(3) Uani 1 1 d . . . H10A H 0.5273 0.5281 0.9764 0.060 Uiso 1 1 calc R . . C11 C 0.5452(3) 0.6279(9) 0.9402(5) 0.054(4) Uani 1 1 d . . . H11A H 0.5437 0.6635 0.9709 0.064 Uiso 1 1 calc R . . C12 C 0.5561(3) 0.6526(7) 0.8918(4) 0.042(3) Uani 1 1 d . . . H12A H 0.5626 0.7066 0.8890 0.050 Uiso 1 1 calc R . . C13 C 0.6298(2) 0.6763(5) 0.8226(3) 0.0197(18) Uani 1 1 d . . . C14 C 0.6512(3) 0.6508(6) 0.8780(4) 0.028(2) Uani 1 1 d . . . H14A H 0.6384 0.6164 0.8997 0.033 Uiso 1 1 calc R . . C15 C 0.6917(2) 0.6755(5) 0.9025(4) 0.0241(19) Uani 1 1 d . . . C16 C 0.7081(3) 0.7247(5) 0.8680(4) 0.027(2) Uani 1 1 d . . . H16A H 0.7358 0.7429 0.8829 0.032 Uiso 1 1 calc R . . C17 C 0.6855(3) 0.7477(6) 0.8130(4) 0.031(2) Uani 1 1 d . . . H17A H 0.6982 0.7811 0.7904 0.037 Uiso 1 1 calc R . . C18 C 0.7165(3) 0.6501(7) 0.9643(4) 0.044(3) Uani 1 1 d . . . H18A H 0.7446 0.6710 0.9725 0.066 Uiso 1 1 calc R . . H18B H 0.7175 0.5926 0.9664 0.066 Uiso 1 1 calc R . . H18C H 0.7033 0.6705 0.9938 0.066 Uiso 1 1 calc R . . C21 C 0.5487(3) 0.7380(6) 0.4645(4) 0.034(2) Uani 1 1 d . . . C22 C 0.5678(4) 0.7282(7) 0.4191(5) 0.057(3) Uani 1 1 d . . . H22A H 0.5970 0.7323 0.4271 0.068 Uiso 1 1 calc R . . C23 C 0.5437(3) 0.7126(9) 0.3626(5) 0.059(4) Uani 1 1 d . . . H23A H 0.5571 0.7056 0.3321 0.071 Uiso 1 1 calc R . . C24 C 0.4996(4) 0.7061(9) 0.3470(5) 0.064(4) Uani 1 1 d . . . H24A H 0.4838 0.6959 0.3073 0.077 Uiso 1 1 calc R . . C25 C 0.4811(4) 0.7152(9) 0.3926(6) 0.068(4) Uani 1 1 d . . . H25A H 0.4519 0.7106 0.3844 0.081 Uiso 1 1 calc R . . C26 C 0.5047(3) 0.7311(7) 0.4502(4) 0.045(3) Uani 1 1 d . . . H26A H 0.4913 0.7376 0.4808 0.054 Uiso 1 1 calc R . . C27 C 0.6160(3) 0.8315(6) 0.5348(4) 0.027(2) Uani 1 1 d . . . C28 C 0.6106(3) 0.9112(7) 0.5444(5) 0.045(3) Uani 1 1 d . . . H28A H 0.5872 0.9283 0.5563 0.054 Uiso 1 1 calc R . . C29 C 0.6392(4) 0.9652(8) 0.5368(6) 0.070(4) Uani 1 1 d . . . H29A H 0.6333 1.0197 0.5381 0.084 Uiso 1 1 calc R . . C30 C 0.6758(4) 0.9428(9) 0.5274(6) 0.067(4) Uani 1 1 d . . . H30A H 0.6965 0.9806 0.5262 0.080 Uiso 1 1 calc R . . C31 C 0.6819(3) 0.8665(8) 0.5198(5) 0.052(3) Uani 1 1 d . . . H31A H 0.7073 0.8501 0.5131 0.063 Uiso 1 1 calc R . . C32 C 0.6519(3) 0.8096(7) 0.5215(4) 0.039(3) Uani 1 1 d . . . H32A H 0.6563 0.7560 0.5135 0.047 Uiso 1 1 calc R . . C33 C 0.6072(2) 0.6763(6) 0.5702(4) 0.023(2) Uani 1 1 d . . . C34 C 0.6148(3) 0.6120(6) 0.5387(4) 0.030(2) Uani 1 1 d . . . H34A H 0.6016 0.6099 0.4971 0.036 Uiso 1 1 calc R . . C35 C 0.6401(3) 0.5514(6) 0.5638(4) 0.032(2) Uani 1 1 d . . . C36 C 0.6605(3) 0.5600(6) 0.6255(4) 0.030(2) Uani 1 1 d . . . H36A H 0.6798 0.5215 0.6459 0.036 Uiso 1 1 calc R . . C37 C 0.6519(3) 0.6252(6) 0.6554(4) 0.030(2) Uani 1 1 d . . . H37A H 0.6652 0.6289 0.6969 0.036 Uiso 1 1 calc R . . C38 C 0.6481(3) 0.4831(7) 0.5303(5) 0.048(3) Uani 1 1 d . . . H38A H 0.6519 0.5006 0.4921 0.072 Uiso 1 1 calc R . . H38B H 0.6247 0.4467 0.5230 0.072 Uiso 1 1 calc R . . H38C H 0.6732 0.4562 0.5533 0.072 Uiso 1 1 calc R . . C41 C 0.6216(3) 1.0758(5) 0.7689(4) 0.029(2) Uani 1 1 d . . . C42 C 0.6301(3) 1.1085(6) 0.8215(5) 0.034(2) Uani 1 1 d . . . H42A H 0.6353 1.0751 0.8553 0.041 Uiso 1 1 calc R . . C43 C 0.6318(4) 1.1890(6) 0.8307(6) 0.053(3) Uani 1 1 d . . . H43A H 0.6407 1.2104 0.8697 0.064 Uiso 1 1 calc R . . C44 C 0.6200(3) 1.2374(7) 0.7810(6) 0.048(3) Uani 1 1 d . . . H44A H 0.6209 1.2929 0.7860 0.058 Uiso 1 1 calc R . . C45 C 0.6069(4) 1.2057(8) 0.7233(6) 0.062(4) Uani 1 1 d . . . H45A H 0.5983 1.2397 0.6899 0.074 Uiso 1 1 calc R . . C46 C 0.6062(3) 1.1230(7) 0.7146(5) 0.043(3) Uani 1 1 d . . . H46A H 0.5965 1.0997 0.6763 0.052 Uiso 1 1 calc R . . C47 C 0.6398(3) 0.9300(5) 0.8267(4) 0.028(2) Uani 1 1 d . . . C48 C 0.6818(2) 0.9397(6) 0.8580(4) 0.026(2) Uani 1 1 d . . . H48A H 0.6998 0.9652 0.8390 0.032 Uiso 1 1 calc R . . C49 C 0.6975(3) 0.9125(6) 0.9168(4) 0.040(2) Uani 1 1 d . . . H49A H 0.7259 0.9189 0.9373 0.047 Uiso 1 1 calc R . . C50 C 0.6710(3) 0.8763(6) 0.9441(4) 0.039(3) Uani 1 1 d . . . H50A H 0.6813 0.8575 0.9837 0.047 Uiso 1 1 calc R . . C51 C 0.6310(3) 0.8671(6) 0.9161(4) 0.042(3) Uani 1 1 d . . . H51A H 0.6135 0.8426 0.9366 0.050 Uiso 1 1 calc R . . C52 C 0.6131(3) 0.8935(6) 0.8548(4) 0.029(2) Uani 1 1 d . . . H52A H 0.5846 0.8861 0.8351 0.035 Uiso 1 1 calc R . . C53 C 0.6617(2) 0.9533(6) 0.7200(3) 0.023(2) Uani 1 1 d . . . C54 C 0.6887(2) 1.0082(6) 0.7115(4) 0.027(2) Uani 1 1 d . . . H54A H 0.6857 1.0615 0.7216 0.032 Uiso 1 1 calc R . . C55 C 0.7209(3) 0.9865(7) 0.6879(5) 0.049(3) Uani 1 1 d . . . C56 C 0.7215(3) 0.9114(7) 0.6687(4) 0.040(3) Uani 1 1 d . . . H56A H 0.7419 0.8953 0.6501 0.048 Uiso 1 1 calc R . . C57 C 0.6928(2) 0.8596(6) 0.6762(4) 0.028(2) Uani 1 1 d . . . H57A H 0.6943 0.8070 0.6633 0.034 Uiso 1 1 calc R . . C58 C 0.7548(3) 1.0462(8) 0.6850(6) 0.064(4) Uani 1 1 d . . . H58A H 0.7814 1.0190 0.6918 0.096 Uiso 1 1 calc R . . H58B H 0.7568 1.0865 0.7157 0.096 Uiso 1 1 calc R . . H58C H 0.7477 1.0712 0.6457 0.096 Uiso 1 1 calc R . . N1 N 0.64575(19) 0.7253(4) 0.7887(3) 0.0215(16) Uani 1 1 d . . . N2 N 0.6267(2) 0.6825(5) 0.6309(3) 0.0256(17) Uani 1 1 d . . . N3 N 0.6631(2) 0.8781(5) 0.7003(3) 0.0264(17) Uani 1 1 d . . . B1 B 0.6207(8) 0.2361(16) 0.5471(10) 0.099(7) Uiso 0.549(16) 1 d P A 1 F11 F 0.6371(7) 0.1676(12) 0.5865(8) 0.104(6) Uiso 0.549(16) 1 d P A 1 F12 F 0.5838(4) 0.2156(8) 0.5114(6) 0.060(4) Uiso 0.549(16) 1 d P A 1 F13 F 0.6579(8) 0.2580(15) 0.5398(11) 0.135(8) Uiso 0.549(16) 1 d P A 1 F14 F 0.6256(5) 0.2846(9) 0.6037(7) 0.060(4) Uiso 0.549(16) 1 d P A 1 B1' B 0.6207(8) 0.2361(16) 0.5471(10) 0.099(7) Uiso 0.45 1 d P A 2 F11' F 0.6601(9) 0.1986(17) 0.5743(11) 0.124(9) Uiso 0.451(16) 1 d P A 2 F12' F 0.6046(12) 0.176(3) 0.5457(19) 0.202(15) Uiso 0.451(16) 1 d P A 2 F13' F 0.6324(4) 0.2761(8) 0.5065(6) 0.044(5) Uiso 0.451(16) 1 d P A 2 F14' F 0.6090(6) 0.2957(10) 0.5847(8) 0.054(5) Uiso 0.451(16) 1 d P A 2 B2 B 0.8142(4) 0.8864(9) 0.5855(6) 0.046(3) Uiso 1 1 d . . . F21 F 0.7993(8) 0.8244(15) 0.5478(10) 0.136(8) Uiso 0.50 1 d P . . F22 F 0.8606(6) 0.8847(13) 0.6002(8) 0.092(6) Uiso 0.50 1 d P . . F23 F 0.8033(7) 0.9583(14) 0.5824(9) 0.115(7) Uiso 0.50 1 d P . . F21' F 0.8261(6) 0.8377(11) 0.5520(7) 0.083(5) Uiso 0.50 1 d P . . F22' F 0.8494(8) 0.9385(18) 0.5947(11) 0.154(10) Uiso 0.50 1 d P . . F23' F 0.7833(4) 0.9343(9) 0.5510(6) 0.058(4) Uiso 0.50 1 d P . . F24 F 0.8085(3) 0.8631(6) 0.6379(4) 0.098(3) Uiso 1 1 d . . . C1S C 0.7584(10) 0.676(2) 0.5860(14) 0.071(9) Uiso 0.50 1 d P . . C1S' C 0.7545(10) 0.636(2) 0.5841(15) 0.078(10) Uiso 0.50 1 d P . . C2S C 0.7533(4) 0.6596(9) 0.6444(6) 0.065(4) Uiso 1 1 d . . . N1S N 0.7562(10) 0.650(2) 0.6948(15) 0.087(12) Uiso 0.50 1 d P . . N1S' N 0.7452(9) 0.6715(19) 0.6877(14) 0.076(10) Uiso 0.50 1 d P . . C3S C 0.8061(10) 0.769(2) 0.8176(15) 0.084(10) Uiso 0.50 1 d P . . C3S' C 0.7926(7) 0.7841(14) 0.7844(10) 0.044(6) Uiso 0.50 1 d P . . C4S C 0.7838(4) 0.8491(9) 0.8191(5) 0.057(3) Uiso 1 1 d . . . N2S N 0.7718(7) 0.9084(14) 0.8276(10) 0.044(6) Uiso 0.50 1 d P . . N2S' N 0.7735(8) 0.8979(18) 0.8480(12) 0.069(9) Uiso 0.50 1 d P . . C5S C 0.5000 1.0808(14) 0.7500 0.083(6) Uiso 1 2 d S . . C6S C 0.4747(8) 1.0710(18) 0.6885(12) 0.071(8) Uiso 0.50 1 d P . . O1S O 0.5090(7) 1.0675(15) 0.6607(10) 0.107(7) Uiso 0.50 1 d P . . C7S C 0.4932(8) 1.0512(17) 0.5969(11) 0.063(7) Uiso 0.50 1 d P . . C8S C 0.5219(8) 1.0554(17) 0.5682(11) 0.064(7) Uiso 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01665(16) 0.02194(19) 0.02950(18) 0.00062(15) 0.00959(13) -0.00035(14) Au2 0.02332(18) 0.0278(2) 0.03001(19) 0.00324(16) 0.01157(14) 0.00391(15) Au3 0.01935(16) 0.0236(2) 0.03185(19) -0.00174(16) 0.01067(14) -0.00113(14) Ag1 0.0197(3) 0.0258(4) 0.0291(4) -0.0006(3) 0.0087(3) -0.0005(3) P1 0.0173(11) 0.0211(13) 0.0271(12) -0.0007(10) 0.0065(9) -0.0013(9) P2 0.0337(13) 0.0271(14) 0.0311(13) 0.0052(11) 0.0182(11) 0.0046(11) P3 0.0246(12) 0.0201(13) 0.0310(13) 0.0015(10) 0.0154(10) -0.0010(10) S1 0.0214(11) 0.0242(13) 0.0383(13) 0.0006(10) 0.0149(10) 0.0006(9) C1 0.014(4) 0.022(5) 0.033(5) 0.005(4) 0.007(4) -0.004(4) C2 0.032(5) 0.029(6) 0.048(6) -0.016(5) 0.019(5) -0.007(4) C3 0.035(6) 0.044(7) 0.041(6) -0.027(5) 0.008(5) -0.009(5) C4 0.041(6) 0.033(7) 0.059(7) -0.017(6) 0.020(6) -0.004(5) C5 0.035(6) 0.021(6) 0.065(7) 0.001(5) 0.025(5) 0.005(4) C6 0.028(5) 0.028(6) 0.036(5) -0.002(4) 0.010(4) -0.001(4) C7 0.019(4) 0.035(6) 0.038(5) 0.005(5) 0.016(4) 0.000(4) C8 0.031(5) 0.034(6) 0.039(6) 0.007(5) 0.009(4) -0.008(5) C9 0.042(6) 0.048(8) 0.064(8) 0.032(7) 0.018(6) -0.001(6) C10 0.027(6) 0.082(10) 0.044(7) 0.035(7) 0.014(5) 0.015(6) C11 0.039(6) 0.089(11) 0.035(6) 0.013(7) 0.014(5) 0.024(7) C12 0.049(6) 0.035(7) 0.051(7) 0.002(5) 0.030(5) 0.009(5) C13 0.013(4) 0.025(5) 0.019(4) -0.005(4) 0.002(3) 0.001(3) C14 0.028(5) 0.020(5) 0.039(5) 0.000(4) 0.017(4) -0.002(4) C15 0.017(4) 0.023(5) 0.028(5) -0.001(4) 0.000(4) 0.002(4) C16 0.016(4) 0.025(5) 0.033(5) -0.001(4) -0.003(4) -0.004(4) C17 0.022(5) 0.028(6) 0.047(6) 0.009(5) 0.016(4) 0.001(4) C18 0.027(5) 0.053(8) 0.043(6) 0.015(6) -0.004(5) -0.002(5) C21 0.037(6) 0.038(6) 0.031(5) 0.006(5) 0.016(4) 0.001(5) C22 0.069(8) 0.059(9) 0.061(8) -0.002(7) 0.049(7) -0.016(7) C23 0.052(7) 0.100(12) 0.023(6) -0.003(6) 0.004(5) -0.026(7) C24 0.058(8) 0.087(11) 0.034(6) 0.018(7) -0.008(6) -0.003(7) C25 0.049(8) 0.085(12) 0.074(9) 0.019(8) 0.025(7) 0.005(7) C26 0.031(6) 0.067(9) 0.028(5) 0.010(5) -0.007(4) -0.002(5) C27 0.024(5) 0.034(6) 0.020(4) 0.009(4) 0.004(4) 0.001(4) C28 0.041(6) 0.040(7) 0.049(7) 0.012(6) 0.007(5) 0.004(5) C29 0.091(10) 0.028(7) 0.089(10) 0.021(7) 0.022(8) -0.010(7) C30 0.049(8) 0.065(10) 0.091(10) 0.025(8) 0.029(7) -0.022(7) C31 0.044(7) 0.066(10) 0.055(7) 0.012(7) 0.027(6) -0.009(6) C32 0.042(6) 0.037(7) 0.047(6) -0.001(5) 0.028(5) -0.002(5) C33 0.016(4) 0.033(6) 0.021(4) -0.003(4) 0.005(3) -0.005(4) C34 0.028(5) 0.036(6) 0.021(5) -0.004(4) 0.000(4) 0.000(4) C35 0.038(6) 0.025(6) 0.039(6) 0.004(5) 0.020(5) 0.002(4) C36 0.024(5) 0.030(6) 0.035(5) 0.006(4) 0.004(4) 0.005(4) C37 0.036(5) 0.030(6) 0.024(5) 0.001(4) 0.010(4) 0.003(4) C38 0.058(7) 0.038(7) 0.044(6) -0.014(6) 0.006(5) 0.007(6) C41 0.025(5) 0.023(6) 0.044(6) 0.000(4) 0.019(4) -0.003(4) C42 0.037(5) 0.024(6) 0.046(6) -0.002(5) 0.017(5) 0.001(4) C43 0.066(8) 0.023(6) 0.087(9) -0.009(6) 0.050(7) 0.003(6) C44 0.036(6) 0.022(6) 0.087(9) -0.007(7) 0.019(6) 0.000(5) C45 0.053(7) 0.041(8) 0.100(11) 0.040(8) 0.034(7) 0.019(6) C46 0.026(5) 0.045(7) 0.052(7) 0.020(6) 0.001(5) 0.008(5) C47 0.037(5) 0.016(5) 0.044(6) -0.004(4) 0.031(5) -0.002(4) C48 0.014(4) 0.030(6) 0.030(5) -0.001(4) -0.004(4) 0.003(4) C49 0.044(6) 0.036(7) 0.035(6) 0.005(5) 0.005(5) 0.007(5) C50 0.047(6) 0.038(7) 0.033(6) 0.012(5) 0.013(5) 0.010(5) C51 0.059(7) 0.031(7) 0.043(6) 0.008(5) 0.028(6) -0.001(5) C52 0.020(4) 0.033(6) 0.029(5) -0.005(4) 0.000(4) -0.011(4) C53 0.015(4) 0.032(6) 0.018(4) 0.001(4) -0.005(3) -0.001(4) C54 0.022(5) 0.032(6) 0.024(5) -0.001(4) 0.002(4) -0.005(4) C55 0.062(7) 0.033(7) 0.072(8) -0.016(6) 0.051(6) -0.020(6) C56 0.033(5) 0.050(7) 0.046(6) -0.004(5) 0.027(5) -0.009(5) C57 0.011(4) 0.041(6) 0.025(5) -0.002(4) -0.007(4) 0.005(4) C58 0.043(7) 0.071(10) 0.093(10) -0.017(8) 0.042(7) -0.024(6) N1 0.012(3) 0.025(4) 0.025(4) 0.000(3) 0.000(3) -0.002(3) N2 0.018(4) 0.029(5) 0.030(4) 0.007(3) 0.009(3) 0.008(3) N3 0.027(4) 0.031(5) 0.025(4) -0.002(4) 0.014(3) -0.003(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P1 2.280(2) . ? Au1 S1 2.357(2) . ? Au1 Ag1 2.9063(7) . ? Au1 Au1 2.9583(6) 2_656 ? Au1 Au3 3.1156(5) . ? Au1 Au2 3.2052(5) . ? Au2 P2 2.263(2) . ? Au2 S1 2.320(2) . ? Au2 Ag1 2.8881(7) . ? Au2 Au3 3.0993(5) . ? Au3 P3 2.277(2) . ? Au3 S1 2.339(2) . ? Au3 Ag1 2.9162(7) . ? Ag1 N1 2.343(7) . ? Ag1 N2 2.362(7) . ? Ag1 N3 2.390(7) . ? P1 C1 1.800(9) . ? P1 C7 1.814(9) . ? P1 C13 1.845(8) . ? P2 C21 1.790(10) . ? P2 C27 1.791(9) . ? P2 C33 1.803(9) . ? P3 C47 1.752(10) . ? P3 C41 1.807(10) . ? P3 C53 1.818(8) . ? C1 C6 1.378(12) . ? C1 C2 1.416(12) . ? C2 C3 1.374(13) . ? C2 H2A 0.9500 . ? C3 C4 1.357(14) . ? C3 H3A 0.9500 . ? C4 C5 1.368(14) . ? C4 H4A 0.9500 . ? C5 C6 1.373(13) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 C8 1.378(13) . ? C7 C12 1.416(13) . ? C8 C9 1.396(13) . ? C8 H8A 0.9500 . ? C9 C10 1.348(16) . ? C9 H9A 0.9500 . ? C10 C11 1.416(18) . ? C10 H10A 0.9500 . ? C11 C12 1.347(13) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 N1 1.358(10) . ? C13 C14 1.367(12) . ? C14 C15 1.389(12) . ? C14 H14A 0.9500 . ? C15 C16 1.379(12) . ? C15 C18 1.519(12) . ? C16 C17 1.358(12) . ? C16 H16A 0.9500 . ? C17 N1 1.356(11) . ? C17 H17A 0.9500 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C21 C22 1.391(12) . ? C21 C26 1.428(13) . ? C22 C23 1.371(15) . ? C22 H22A 0.9500 . ? C23 C24 1.432(15) . ? C23 H23A 0.9500 . ? C24 C25 1.381(16) . ? C24 H24A 0.9500 . ? C25 C26 1.389(16) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 C32 1.377(12) . ? C27 C28 1.393(14) . ? C28 C29 1.377(15) . ? C28 H28A 0.9500 . ? C29 C30 1.363(17) . ? C29 H29A 0.9500 . ? C30 C31 1.332(18) . ? C30 H30A 0.9500 . ? C31 C32 1.409(14) . ? C31 H31A 0.9500 . ? C32 H32A 0.9500 . ? C33 C34 1.381(12) . ? C33 N2 1.392(10) . ? C34 C35 1.363(13) . ? C34 H34A 0.9500 . ? C35 C36 1.425(13) . ? C35 C38 1.467(13) . ? C36 C37 1.383(13) . ? C36 H36A 0.9500 . ? C37 N2 1.315(11) . ? C37 H37A 0.9500 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C41 C42 1.305(13) . ? C41 C46 1.470(13) . ? C42 C43 1.384(14) . ? C42 H42A 0.9500 . ? C43 C44 1.390(16) . ? C43 H43A 0.9500 . ? C44 C45 1.407(17) . ? C44 H44A 0.9500 . ? C45 C46 1.420(16) . ? C45 H45A 0.9500 . ? C46 H46A 0.9500 . ? C47 C52 1.396(11) . ? C47 C48 1.410(12) . ? C48 C49 1.409(12) . ? C48 H48A 0.9500 . ? C49 C50 1.375(13) . ? C49 H49A 0.9500 . ? C50 C51 1.333(14) . ? C50 H50A 0.9500 . ? C51 C52 1.463(13) . ? C51 H51A 0.9500 . ? C52 H52A 0.9500 . ? C53 C54 1.354(12) . ? C53 N3 1.363(11) . ? C54 C55 1.392(12) . ? C54 H54A 0.9500 . ? C55 C56 1.354(14) . ? C55 C58 1.541(14) . ? C56 C57 1.352(13) . ? C56 H56A 0.9500 . ? C57 N3 1.313(10) . ? C57 H57A 0.9500 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? B1 F12 1.34(3) . ? B1 F13 1.36(3) . ? B1 F11 1.49(3) . ? B1 F14 1.53(3) . ? B2 F23 1.27(2) . ? B2 F21' 1.28(2) . ? B2 F24 1.349(14) . ? B2 F21 1.38(3) . ? B2 F23' 1.391(19) . ? B2 F22' 1.44(3) . ? B2 F22 1.50(2) . ? F21 F21' 0.91(2) . ? F22 F22' 0.98(3) . ? F22 F21' 1.59(2) . ? F23 F23' 0.94(2) . ? F23 F22' 1.53(3) . ? C1S C1S' 0.70(4) . ? C1S C2S 1.45(3) . ? C1S' C2S 1.48(4) . ? C2S N1S' 1.13(3) . ? C2S N1S 1.17(3) . ? N1S N1S' 0.51(5) . ? C3S C3S' 0.83(3) . ? C3S C4S 1.56(4) . ? C3S' C4S 1.45(3) . ? C4S N2S 1.12(2) . ? C4S N2S' 1.18(3) . ? C5S C6S 1.46(3) . ? C5S C6S 1.46(3) 2_656 ? C6S O1S 1.47(3) . ? O1S C7S 1.47(3) . ? C7S C8S 1.32(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 P1 Au1 S1 174.98(7) . . ? P1 Au1 Ag1 85.21(5) . . ? S1 Au1 Ag1 90.05(5) . . ? P1 Au1 Au1 102.56(5) . 2_656 ? S1 Au1 Au1 82.42(5) . 2_656 ? Ag1 Au1 Au1 165.620(16) . 2_656 ? P1 Au1 Au3 129.43(6) . . ? S1 Au1 Au3 48.19(6) . . ? Ag1 Au1 Au3 57.802(16) . . ? Au1 Au1 Au3 108.597(8) 2_656 . ? P1 Au1 Au2 129.01(5) . . ? S1 Au1 Au2 46.26(5) . . ? Ag1 Au1 Au2 56.145(15) . . ? Au1 Au1 Au2 123.082(17) 2_656 . ? Au3 Au1 Au2 58.704(11) . . ? P2 Au2 S1 176.72(9) . . ? P2 Au2 Ag1 85.48(7) . . ? S1 Au2 Ag1 91.26(6) . . ? P2 Au2 Au3 129.22(7) . . ? S1 Au2 Au3 48.56(6) . . ? Ag1 Au2 Au3 58.166(16) . . ? P2 Au2 Au1 130.05(7) . . ? S1 Au2 Au1 47.24(6) . . ? Ag1 Au2 Au1 56.688(15) . . ? Au3 Au2 Au1 59.204(11) . . ? P3 Au3 S1 173.82(9) . . ? P3 Au3 Ag1 85.14(6) . . ? S1 Au3 Ag1 90.18(6) . . ? P3 Au3 Au2 131.01(6) . . ? S1 Au3 Au2 48.04(5) . . ? Ag1 Au3 Au2 57.288(16) . . ? P3 Au3 Au1 125.14(6) . . ? S1 Au3 Au1 48.70(6) . . ? Ag1 Au3 Au1 57.497(15) . . ? Au2 Au3 Au1 62.092(11) . . ? N1 Ag1 N2 101.3(2) . . ? N1 Ag1 N3 94.2(2) . . ? N2 Ag1 N3 104.4(2) . . ? N1 Ag1 Au2 149.99(16) . . ? N2 Ag1 Au2 82.79(17) . . ? N3 Ag1 Au2 113.77(18) . . ? N1 Ag1 Au1 83.81(15) . . ? N2 Ag1 Au1 110.47(17) . . ? N3 Ag1 Au1 144.82(17) . . ? Au2 Ag1 Au1 67.167(16) . . ? N1 Ag1 Au3 110.59(17) . . ? N2 Ag1 Au3 146.51(17) . . ? N3 Ag1 Au3 83.59(18) . . ? Au2 Ag1 Au3 64.546(17) . . ? Au1 Ag1 Au3 64.701(16) . . ? C1 P1 C7 106.8(4) . . ? C1 P1 C13 102.5(4) . . ? C7 P1 C13 104.3(4) . . ? C1 P1 Au1 113.2(3) . . ? C7 P1 Au1 116.4(3) . . ? C13 P1 Au1 112.4(3) . . ? C21 P2 C27 107.2(4) . . ? C21 P2 C33 107.6(5) . . ? C27 P2 C33 102.7(4) . . ? C21 P2 Au2 114.9(3) . . ? C27 P2 Au2 113.9(3) . . ? C33 P2 Au2 109.8(3) . . ? C47 P3 C41 104.2(4) . . ? C47 P3 C53 104.1(4) . . ? C41 P3 C53 105.4(4) . . ? C47 P3 Au3 109.0(3) . . ? C41 P3 Au3 119.7(3) . . ? C53 P3 Au3 113.1(3) . . ? Au2 S1 Au3 83.40(7) . . ? Au2 S1 Au1 86.51(7) . . ? Au3 S1 Au1 83.12(7) . . ? C6 C1 C2 118.3(8) . . ? C6 C1 P1 121.3(7) . . ? C2 C1 P1 120.4(7) . . ? C3 C2 C1 119.1(10) . . ? C3 C2 H2A 120.4 . . ? C1 C2 H2A 120.4 . . ? C4 C3 C2 121.1(10) . . ? C4 C3 H3A 119.5 . . ? C2 C3 H3A 119.5 . . ? C3 C4 C5 120.5(10) . . ? C3 C4 H4A 119.7 . . ? C5 C4 H4A 119.7 . . ? C4 C5 C6 119.7(10) . . ? C4 C5 H5A 120.1 . . ? C6 C5 H5A 120.1 . . ? C5 C6 C1 121.2(9) . . ? C5 C6 H6A 119.4 . . ? C1 C6 H6A 119.4 . . ? C8 C7 C12 118.0(9) . . ? C8 C7 P1 123.6(7) . . ? C12 C7 P1 117.9(8) . . ? C7 C8 C9 119.4(10) . . ? C7 C8 H8A 120.3 . . ? C9 C8 H8A 120.3 . . ? C10 C9 C8 121.3(11) . . ? C10 C9 H9A 119.3 . . ? C8 C9 H9A 119.3 . . ? C9 C10 C11 120.7(10) . . ? C9 C10 H10A 119.6 . . ? C11 C10 H10A 119.6 . . ? C12 C11 C10 117.6(11) . . ? C12 C11 H11A 121.2 . . ? C10 C11 H11A 121.2 . . ? C11 C12 C7 122.9(11) . . ? C11 C12 H12A 118.5 . . ? C7 C12 H12A 118.5 . . ? N1 C13 C14 123.7(7) . . ? N1 C13 P1 113.7(6) . . ? C14 C13 P1 122.5(6) . . ? C13 C14 C15 119.8(8) . . ? C13 C14 H14A 120.1 . . ? C15 C14 H14A 120.1 . . ? C16 C15 C14 116.6(8) . . ? C16 C15 C18 121.6(8) . . ? C14 C15 C18 121.8(8) . . ? C17 C16 C15 121.2(8) . . ? C17 C16 H16A 119.4 . . ? C15 C16 H16A 119.4 . . ? N1 C17 C16 123.1(8) . . ? N1 C17 H17A 118.5 . . ? C16 C17 H17A 118.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C22 C21 C26 118.5(10) . . ? C22 C21 P2 122.3(8) . . ? C26 C21 P2 119.2(7) . . ? C23 C22 C21 118.9(11) . . ? C23 C22 H22A 120.6 . . ? C21 C22 H22A 120.6 . . ? C22 C23 C24 123.8(10) . . ? C22 C23 H23A 118.1 . . ? C24 C23 H23A 118.1 . . ? C25 C24 C23 116.7(11) . . ? C25 C24 H24A 121.6 . . ? C23 C24 H24A 121.6 . . ? C24 C25 C26 120.6(11) . . ? C24 C25 H25A 119.7 . . ? C26 C25 H25A 119.7 . . ? C25 C26 C21 121.5(10) . . ? C25 C26 H26A 119.2 . . ? C21 C26 H26A 119.2 . . ? C32 C27 C28 117.4(9) . . ? C32 C27 P2 122.1(8) . . ? C28 C27 P2 120.5(7) . . ? C29 C28 C27 120.2(11) . . ? C29 C28 H28A 119.9 . . ? C27 C28 H28A 119.9 . . ? C30 C29 C28 121.9(13) . . ? C30 C29 H29A 119.1 . . ? C28 C29 H29A 119.1 . . ? C31 C30 C29 118.1(11) . . ? C31 C30 H30A 120.9 . . ? C29 C30 H30A 120.9 . . ? C30 C31 C32 121.9(11) . . ? C30 C31 H31A 119.0 . . ? C32 C31 H31A 119.0 . . ? C27 C32 C31 120.0(11) . . ? C27 C32 H32A 120.0 . . ? C31 C32 H32A 120.0 . . ? C34 C33 N2 120.0(8) . . ? C34 C33 P2 125.9(7) . . ? N2 C33 P2 113.8(6) . . ? C35 C34 C33 123.6(8) . . ? C35 C34 H34A 118.2 . . ? C33 C34 H34A 118.2 . . ? C34 C35 C36 115.4(9) . . ? C34 C35 C38 123.6(9) . . ? C36 C35 C38 120.9(9) . . ? C37 C36 C35 118.9(9) . . ? C37 C36 H36A 120.5 . . ? C35 C36 H36A 120.5 . . ? N2 C37 C36 124.9(8) . . ? N2 C37 H37A 117.5 . . ? C36 C37 H37A 117.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C42 C41 C46 120.9(10) . . ? C42 C41 P3 124.8(8) . . ? C46 C41 P3 113.8(7) . . ? C41 C42 C43 123.8(11) . . ? C41 C42 H42A 118.1 . . ? C43 C42 H42A 118.1 . . ? C42 C43 C44 117.8(12) . . ? C42 C43 H43A 121.1 . . ? C44 C43 H43A 121.1 . . ? C43 C44 C45 121.0(11) . . ? C43 C44 H44A 119.5 . . ? C45 C44 H44A 119.5 . . ? C44 C45 C46 120.4(11) . . ? C44 C45 H45A 119.8 . . ? C46 C45 H45A 119.8 . . ? C45 C46 C41 115.4(11) . . ? C45 C46 H46A 122.3 . . ? C41 C46 H46A 122.3 . . ? C52 C47 C48 119.3(9) . . ? C52 C47 P3 120.6(7) . . ? C48 C47 P3 119.8(6) . . ? C49 C48 C47 121.4(9) . . ? C49 C48 H48A 119.3 . . ? C47 C48 H48A 119.3 . . ? C50 C49 C48 118.8(9) . . ? C50 C49 H49A 120.6 . . ? C48 C49 H49A 120.6 . . ? C51 C50 C49 121.3(10) . . ? C51 C50 H50A 119.3 . . ? C49 C50 H50A 119.3 . . ? C50 C51 C52 122.2(9) . . ? C50 C51 H51A 118.9 . . ? C52 C51 H51A 118.9 . . ? C47 C52 C51 116.9(8) . . ? C47 C52 H52A 121.6 . . ? C51 C52 H52A 121.6 . . ? C54 C53 N3 120.7(8) . . ? C54 C53 P3 125.1(7) . . ? N3 C53 P3 114.2(6) . . ? C53 C54 C55 120.1(9) . . ? C53 C54 H54A 120.0 . . ? C55 C54 H54A 120.0 . . ? C56 C55 C54 117.6(9) . . ? C56 C55 C58 121.9(9) . . ? C54 C55 C58 120.4(10) . . ? C57 C56 C55 119.7(9) . . ? C57 C56 H56A 120.1 . . ? C55 C56 H56A 120.1 . . ? N3 C57 C56 123.6(10) . . ? N3 C57 H57A 118.2 . . ? C56 C57 H57A 118.2 . . ? C55 C58 H58A 109.5 . . ? C55 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C55 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C17 N1 C13 115.6(7) . . ? C17 N1 Ag1 116.7(6) . . ? C13 N1 Ag1 127.7(5) . . ? C37 N2 C33 117.1(8) . . ? C37 N2 Ag1 117.0(6) . . ? C33 N2 Ag1 125.4(6) . . ? C57 N3 C53 117.9(8) . . ? C57 N3 Ag1 115.5(6) . . ? C53 N3 Ag1 126.3(5) . . ? F12 B1 F13 136(2) . . ? F12 B1 F11 108(2) . . ? F13 B1 F11 95.4(19) . . ? F12 B1 F14 122.8(19) . . ? F13 B1 F14 94.3(19) . . ? F11 B1 F14 87.4(15) . . ? F23 B2 F21' 136.2(17) . . ? F23 B2 F24 103.0(14) . . ? F21' B2 F24 120.8(15) . . ? F23 B2 F21 130.6(19) . . ? F21' B2 F21 39.8(11) . . ? F24 B2 F21 103.7(15) . . ? F23 B2 F23' 41.2(11) . . ? F21' B2 F23' 109.5(14) . . ? F24 B2 F23' 115.4(12) . . ? F21 B2 F23' 89.7(14) . . ? F23 B2 F22' 68.3(16) . . ? F21' B2 F22' 96.2(16) . . ? F24 B2 F22' 111.1(15) . . ? F21 B2 F22' 134.7(18) . . ? F23' B2 F22' 100.3(16) . . ? F23 B2 F22 107.2(17) . . ? F21' B2 F22 69.4(13) . . ? F24 B2 F22 100.6(12) . . ? F21 B2 F22 107.7(16) . . ? F23' B2 F22 135.1(14) . . ? F22' B2 F22 38.9(12) . . ? F21' F21 B2 64(2) . . ? F22' F22 B2 67(2) . . ? F22' F22 F21' 101(2) . . ? B2 F22 F21' 48.6(10) . . ? F23' F23 B2 76(2) . . ? F23' F23 F22' 121(2) . . ? B2 F23 F22' 61.2(15) . . ? F21 F21' B2 76(2) . . ? F21 F21' F22 135(3) . . ? B2 F21' F22 62.0(12) . . ? F22 F22' B2 74(2) . . ? F22 F22' F23 124(3) . . ? B2 F22' F23 50.5(13) . . ? F23 F23' B2 62.6(17) . . ? C1S' C1S C2S 78(5) . . ? C1S C1S' C2S 74(5) . . ? N1S' C2S N1S 25(2) . . ? N1S' C2S C1S 157(3) . . ? N1S C2S C1S 168(3) . . ? N1S' C2S C1S' 167(2) . . ? N1S C2S C1S' 156(3) . . ? C1S C2S C1S' 27.7(17) . . ? N1S' N1S C2S 74(6) . . ? N1S N1S' C2S 81(7) . . ? C3S' C3S C4S 67(3) . . ? C3S C3S' C4S 82(3) . . ? N2S C4S N2S' 24.8(17) . . ? N2S C4S C3S' 157(2) . . ? N2S' C4S C3S' 174(2) . . ? N2S C4S C3S 170(2) . . ? N2S' C4S C3S 148(2) . . ? C3S' C4S C3S 31.6(13) . . ? C6S C5S C6S 167(3) . 2_656 ? C5S C6S O1S 97.1(18) . . ? C7S O1S C6S 110(2) . . ? C8S C7S O1S 113(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 Au1 Au2 P2 -0.22(12) . . . . ? S1 Au1 Au2 P2 177.55(12) . . . . ? Ag1 Au1 Au2 P2 47.49(9) . . . . ? Au1 Au1 Au2 P2 -149.74(9) 2_656 . . . ? Au3 Au1 Au2 P2 117.43(9) . . . . ? P1 Au1 Au2 S1 -177.76(11) . . . . ? Ag1 Au1 Au2 S1 -130.05(8) . . . . ? Au1 Au1 Au2 S1 32.71(8) 2_656 . . . ? Au3 Au1 Au2 S1 -60.12(8) . . . . ? P1 Au1 Au2 Ag1 -47.71(8) . . . . ? S1 Au1 Au2 Ag1 130.05(8) . . . . ? Au1 Au1 Au2 Ag1 162.77(2) 2_656 . . . ? Au3 Au1 Au2 Ag1 69.935(19) . . . . ? P1 Au1 Au2 Au3 -117.65(7) . . . . ? S1 Au1 Au2 Au3 60.12(8) . . . . ? Ag1 Au1 Au2 Au3 -69.935(19) . . . . ? Au1 Au1 Au2 Au3 92.831(12) 2_656 . . . ? P2 Au2 Au3 P3 -4.98(12) . . . . ? S1 Au2 Au3 P3 171.85(11) . . . . ? Ag1 Au2 Au3 P3 46.22(8) . . . . ? Au1 Au2 Au3 P3 113.73(8) . . . . ? P2 Au2 Au3 S1 -176.83(12) . . . . ? Ag1 Au2 Au3 S1 -125.63(8) . . . . ? Au1 Au2 Au3 S1 -58.11(8) . . . . ? P2 Au2 Au3 Ag1 -51.20(9) . . . . ? S1 Au2 Au3 Ag1 125.63(8) . . . . ? Au1 Au2 Au3 Ag1 67.512(17) . . . . ? P2 Au2 Au3 Au1 -118.71(8) . . . . ? S1 Au2 Au3 Au1 58.11(8) . . . . ? Ag1 Au2 Au3 Au1 -67.512(17) . . . . ? P1 Au1 Au3 P3 -5.37(10) . . . . ? S1 Au1 Au3 P3 -179.55(10) . . . . ? Ag1 Au1 Au3 P3 -55.17(7) . . . . ? Au1 Au1 Au3 P3 119.64(7) 2_656 . . . ? Au2 Au1 Au3 P3 -122.36(7) . . . . ? P1 Au1 Au3 S1 174.19(10) . . . . ? Ag1 Au1 Au3 S1 124.38(7) . . . . ? Au1 Au1 Au3 S1 -60.81(7) 2_656 . . . ? Au2 Au1 Au3 S1 57.19(7) . . . . ? P1 Au1 Au3 Ag1 49.81(7) . . . . ? S1 Au1 Au3 Ag1 -124.38(7) . . . . ? Au1 Au1 Au3 Ag1 174.81(3) 2_656 . . . ? Au2 Au1 Au3 Ag1 -67.191(18) . . . . ? P1 Au1 Au3 Au2 117.00(7) . . . . ? S1 Au1 Au3 Au2 -57.19(7) . . . . ? Ag1 Au1 Au3 Au2 67.191(18) . . . . ? Au1 Au1 Au3 Au2 -118.00(2) 2_656 . . . ? P2 Au2 Ag1 N1 -129.9(4) . . . . ? S1 Au2 Ag1 N1 49.8(4) . . . . ? Au3 Au2 Ag1 N1 87.4(4) . . . . ? Au1 Au2 Ag1 N1 15.6(4) . . . . ? P2 Au2 Ag1 N2 -29.68(19) . . . . ? S1 Au2 Ag1 N2 150.04(18) . . . . ? Au3 Au2 Ag1 N2 -172.41(18) . . . . ? Au1 Au2 Ag1 N2 115.84(18) . . . . ? P2 Au2 Ag1 N3 72.89(19) . . . . ? S1 Au2 Ag1 N3 -107.39(19) . . . . ? Au3 Au2 Ag1 N3 -69.83(18) . . . . ? Au1 Au2 Ag1 N3 -141.59(18) . . . . ? P2 Au2 Ag1 Au1 -145.52(7) . . . . ? S1 Au2 Ag1 Au1 34.20(6) . . . . ? Au3 Au2 Ag1 Au1 71.753(14) . . . . ? P2 Au2 Ag1 Au3 142.72(7) . . . . ? S1 Au2 Ag1 Au3 -37.55(6) . . . . ? Au1 Au2 Ag1 Au3 -71.753(14) . . . . ? P1 Au1 Ag1 N1 -27.43(19) . . . . ? S1 Au1 Ag1 N1 154.22(19) . . . . ? Au1 Au1 Ag1 N1 96.1(2) 2_656 . . . ? Au3 Au1 Ag1 N1 116.27(18) . . . . ? Au2 Au1 Ag1 N1 -172.20(18) . . . . ? P1 Au1 Ag1 N2 72.39(19) . . . . ? S1 Au1 Ag1 N2 -105.96(19) . . . . ? Au1 Au1 Ag1 N2 -164.1(2) 2_656 . . . ? Au3 Au1 Ag1 N2 -143.91(19) . . . . ? Au2 Au1 Ag1 N2 -72.38(18) . . . . ? P1 Au1 Ag1 N3 -115.9(3) . . . . ? S1 Au1 Ag1 N3 65.7(3) . . . . ? Au1 Au1 Ag1 N3 7.6(3) 2_656 . . . ? Au3 Au1 Ag1 N3 27.8(3) . . . . ? Au2 Au1 Ag1 N3 99.3(3) . . . . ? P1 Au1 Ag1 Au2 144.77(6) . . . . ? S1 Au1 Ag1 Au2 -33.57(6) . . . . ? Au1 Au1 Ag1 Au2 -91.72(9) 2_656 . . . ? Au3 Au1 Ag1 Au2 -71.532(16) . . . . ? P1 Au1 Ag1 Au3 -143.69(6) . . . . ? S1 Au1 Ag1 Au3 37.96(6) . . . . ? Au1 Au1 Ag1 Au3 -20.19(9) 2_656 . . . ? Au2 Au1 Ag1 Au3 71.532(15) . . . . ? P3 Au3 Ag1 N1 65.40(18) . . . . ? S1 Au3 Ag1 N1 -110.56(18) . . . . ? Au2 Au3 Ag1 N1 -147.75(18) . . . . ? Au1 Au3 Ag1 N1 -72.25(17) . . . . ? P3 Au3 Ag1 N2 -133.1(3) . . . . ? S1 Au3 Ag1 N2 50.9(3) . . . . ? Au2 Au3 Ag1 N2 13.7(3) . . . . ? Au1 Au3 Ag1 N2 89.2(3) . . . . ? P3 Au3 Ag1 N3 -26.67(17) . . . . ? S1 Au3 Ag1 N3 157.37(17) . . . . ? Au2 Au3 Ag1 N3 120.18(17) . . . . ? Au1 Au3 Ag1 N3 -164.32(17) . . . . ? P3 Au3 Ag1 Au2 -146.85(6) . . . . ? S1 Au3 Ag1 Au2 37.19(6) . . . . ? Au1 Au3 Ag1 Au2 75.501(15) . . . . ? P3 Au3 Ag1 Au1 137.65(6) . . . . ? S1 Au3 Ag1 Au1 -38.31(6) . . . . ? Au2 Au3 Ag1 Au1 -75.501(15) . . . . ? S1 Au1 P1 C1 -56.3(10) . . . . ? Ag1 Au1 P1 C1 -75.6(3) . . . . ? Au1 Au1 P1 C1 116.6(3) 2_656 . . . ? Au3 Au1 P1 C1 -116.0(3) . . . . ? Au2 Au1 P1 C1 -37.5(3) . . . . ? S1 Au1 P1 C7 179(43) . . . . ? Ag1 Au1 P1 C7 160.0(4) . . . . ? Au1 Au1 P1 C7 -7.7(4) 2_656 . . . ? Au3 Au1 P1 C7 119.6(4) . . . . ? Au2 Au1 P1 C7 -161.9(4) . . . . ? S1 Au1 P1 C13 59.2(10) . . . . ? Ag1 Au1 P1 C13 39.9(3) . . . . ? Au1 Au1 P1 C13 -127.8(3) 2_656 . . . ? Au3 Au1 P1 C13 -0.5(3) . . . . ? Au2 Au1 P1 C13 78.0(3) . . . . ? S1 Au2 P2 C21 162.1(16) . . . . ? Ag1 Au2 P2 C21 167.0(4) . . . . ? Au3 Au2 P2 C21 -151.4(4) . . . . ? Au1 Au2 P2 C21 128.8(4) . . . . ? S1 Au2 P2 C27 -73.7(17) . . . . ? Ag1 Au2 P2 C27 -68.9(3) . . . . ? Au3 Au2 P2 C27 -27.2(3) . . . . ? Au1 Au2 P2 C27 -107.0(3) . . . . ? S1 Au2 P2 C33 40.7(17) . . . . ? Ag1 Au2 P2 C33 45.6(3) . . . . ? Au3 Au2 P2 C33 87.2(3) . . . . ? Au1 Au2 P2 C33 7.4(3) . . . . ? S1 Au3 P3 C47 -33.4(8) . . . . ? Ag1 Au3 P3 C47 -74.3(3) . . . . ? Au2 Au3 P3 C47 -111.8(3) . . . . ? Au1 Au3 P3 C47 -30.3(3) . . . . ? S1 Au3 P3 C41 -153.0(7) . . . . ? Ag1 Au3 P3 C41 166.1(3) . . . . ? Au2 Au3 P3 C41 128.5(3) . . . . ? Au1 Au3 P3 C41 -149.9(3) . . . . ? S1 Au3 P3 C53 81.9(8) . . . . ? Ag1 Au3 P3 C53 41.0(3) . . . . ? Au2 Au3 P3 C53 3.4(3) . . . . ? Au1 Au3 P3 C53 85.0(3) . . . . ? P2 Au2 S1 Au3 48.5(16) . . . . ? Ag1 Au2 S1 Au3 43.69(6) . . . . ? Au1 Au2 S1 Au3 83.47(7) . . . . ? P2 Au2 S1 Au1 -35.0(16) . . . . ? Ag1 Au2 S1 Au1 -39.78(6) . . . . ? Au3 Au2 S1 Au1 -83.47(7) . . . . ? P3 Au3 S1 Au2 -83.9(7) . . . . ? Ag1 Au3 S1 Au2 -43.15(6) . . . . ? Au1 Au3 S1 Au2 -87.26(7) . . . . ? P3 Au3 S1 Au1 3.4(7) . . . . ? Ag1 Au3 S1 Au1 44.11(5) . . . . ? Au2 Au3 S1 Au1 87.26(7) . . . . ? P1 Au1 S1 Au2 20.3(10) . . . . ? Ag1 Au1 S1 Au2 39.47(6) . . . . ? Au1 Au1 S1 Au2 -152.82(6) 2_656 . . . ? Au3 Au1 S1 Au2 83.77(6) . . . . ? P1 Au1 S1 Au3 -63.5(10) . . . . ? Ag1 Au1 S1 Au3 -44.30(5) . . . . ? Au1 Au1 S1 Au3 123.42(5) 2_656 . . . ? Au2 Au1 S1 Au3 -83.77(6) . . . . ? C7 P1 C1 C6 -67.6(8) . . . . ? C13 P1 C1 C6 41.7(8) . . . . ? Au1 P1 C1 C6 163.0(6) . . . . ? C7 P1 C1 C2 112.0(7) . . . . ? C13 P1 C1 C2 -138.6(7) . . . . ? Au1 P1 C1 C2 -17.4(8) . . . . ? C6 C1 C2 C3 -1.9(13) . . . . ? P1 C1 C2 C3 178.5(7) . . . . ? C1 C2 C3 C4 0.5(15) . . . . ? C2 C3 C4 C5 0.4(16) . . . . ? C3 C4 C5 C6 0.2(15) . . . . ? C4 C5 C6 C1 -1.7(14) . . . . ? C2 C1 C6 C5 2.5(13) . . . . ? P1 C1 C6 C5 -177.9(7) . . . . ? C1 P1 C7 C8 -4.0(9) . . . . ? C13 P1 C7 C8 -112.1(8) . . . . ? Au1 P1 C7 C8 123.5(7) . . . . ? C1 P1 C7 C12 168.0(7) . . . . ? C13 P1 C7 C12 59.9(8) . . . . ? Au1 P1 C7 C12 -64.5(8) . . . . ? C12 C7 C8 C9 2.4(14) . . . . ? P1 C7 C8 C9 174.4(7) . . . . ? C7 C8 C9 C10 0.6(16) . . . . ? C8 C9 C10 C11 -3.1(16) . . . . ? C9 C10 C11 C12 2.5(16) . . . . ? C10 C11 C12 C7 0.7(16) . . . . ? C8 C7 C12 C11 -3.1(15) . . . . ? P1 C7 C12 C11 -175.6(8) . . . . ? C1 P1 C13 N1 83.9(7) . . . . ? C7 P1 C13 N1 -164.8(6) . . . . ? Au1 P1 C13 N1 -37.9(7) . . . . ? C1 P1 C13 C14 -92.7(8) . . . . ? C7 P1 C13 C14 18.5(8) . . . . ? Au1 P1 C13 C14 145.5(7) . . . . ? N1 C13 C14 C15 0.1(14) . . . . ? P1 C13 C14 C15 176.4(7) . . . . ? C13 C14 C15 C16 -0.7(13) . . . . ? C13 C14 C15 C18 178.8(9) . . . . ? C14 C15 C16 C17 0.2(13) . . . . ? C18 C15 C16 C17 -179.3(9) . . . . ? C15 C16 C17 N1 0.9(15) . . . . ? C27 P2 C21 C22 39.9(11) . . . . ? C33 P2 C21 C22 -69.9(10) . . . . ? Au2 P2 C21 C22 167.5(8) . . . . ? C27 P2 C21 C26 -138.2(9) . . . . ? C33 P2 C21 C26 112.0(9) . . . . ? Au2 P2 C21 C26 -10.5(10) . . . . ? C26 C21 C22 C23 0.1(18) . . . . ? P2 C21 C22 C23 -178.0(10) . . . . ? C21 C22 C23 C24 0(2) . . . . ? C22 C23 C24 C25 -1(2) . . . . ? C23 C24 C25 C26 1(2) . . . . ? C24 C25 C26 C21 0(2) . . . . ? C22 C21 C26 C25 -0.1(18) . . . . ? P2 C21 C26 C25 178.1(10) . . . . ? C21 P2 C27 C32 -77.8(8) . . . . ? C33 P2 C27 C32 35.4(8) . . . . ? Au2 P2 C27 C32 154.0(7) . . . . ? C21 P2 C27 C28 101.8(8) . . . . ? C33 P2 C27 C28 -145.0(8) . . . . ? Au2 P2 C27 C28 -26.4(9) . . . . ? C32 C27 C28 C29 4.3(15) . . . . ? P2 C27 C28 C29 -175.4(9) . . . . ? C27 C28 C29 C30 -8.7(19) . . . . ? C28 C29 C30 C31 6(2) . . . . ? C29 C30 C31 C32 0(2) . . . . ? C28 C27 C32 C31 1.8(14) . . . . ? P2 C27 C32 C31 -178.6(8) . . . . ? C30 C31 C32 C27 -3.9(18) . . . . ? C21 P2 C33 C34 14.0(9) . . . . ? C27 P2 C33 C34 -98.9(8) . . . . ? Au2 P2 C33 C34 139.6(7) . . . . ? C21 P2 C33 N2 -171.8(6) . . . . ? C27 P2 C33 N2 75.3(6) . . . . ? Au2 P2 C33 N2 -46.1(6) . . . . ? N2 C33 C34 C35 1.5(14) . . . . ? P2 C33 C34 C35 175.4(7) . . . . ? C33 C34 C35 C36 -3.1(13) . . . . ? C33 C34 C35 C38 -179.9(9) . . . . ? C34 C35 C36 C37 3.2(13) . . . . ? C38 C35 C36 C37 -179.8(9) . . . . ? C35 C36 C37 N2 -2.0(14) . . . . ? C47 P3 C41 C42 -7.2(9) . . . . ? C53 P3 C41 C42 -116.5(8) . . . . ? Au3 P3 C41 C42 114.8(8) . . . . ? C47 P3 C41 C46 -179.2(6) . . . . ? C53 P3 C41 C46 71.5(7) . . . . ? Au3 P3 C41 C46 -57.1(7) . . . . ? C46 C41 C42 C43 -10.7(15) . . . . ? P3 C41 C42 C43 177.9(8) . . . . ? C41 C42 C43 C44 6.3(15) . . . . ? C42 C43 C44 C45 0.0(15) . . . . ? C43 C44 C45 C46 -1.5(16) . . . . ? C44 C45 C46 C41 -2.4(14) . . . . ? C42 C41 C46 C45 8.4(13) . . . . ? P3 C41 C46 C45 -179.3(7) . . . . ? C41 P3 C47 C52 104.8(8) . . . . ? C53 P3 C47 C52 -145.0(7) . . . . ? Au3 P3 C47 C52 -24.0(8) . . . . ? C41 P3 C47 C48 -69.6(8) . . . . ? C53 P3 C47 C48 40.6(8) . . . . ? Au3 P3 C47 C48 161.5(7) . . . . ? C52 C47 C48 C49 0.9(14) . . . . ? P3 C47 C48 C49 175.4(7) . . . . ? C47 C48 C49 C50 -0.6(15) . . . . ? C48 C49 C50 C51 -0.4(16) . . . . ? C49 C50 C51 C52 1.0(17) . . . . ? C48 C47 C52 C51 -0.2(13) . . . . ? P3 C47 C52 C51 -174.7(7) . . . . ? C50 C51 C52 C47 -0.7(15) . . . . ? C47 P3 C53 C54 -103.8(8) . . . . ? C41 P3 C53 C54 5.5(9) . . . . ? Au3 P3 C53 C54 138.0(7) . . . . ? C47 P3 C53 N3 77.6(7) . . . . ? C41 P3 C53 N3 -173.1(6) . . . . ? Au3 P3 C53 N3 -40.6(7) . . . . ? N3 C53 C54 C55 -6.6(13) . . . . ? P3 C53 C54 C55 174.9(8) . . . . ? C53 C54 C55 C56 6.4(16) . . . . ? C53 C54 C55 C58 -172.6(10) . . . . ? C54 C55 C56 C57 -3.9(17) . . . . ? C58 C55 C56 C57 175.1(10) . . . . ? C55 C56 C57 N3 1.7(16) . . . . ? C16 C17 N1 C13 -1.4(13) . . . . ? C16 C17 N1 Ag1 176.7(7) . . . . ? C14 C13 N1 C17 1.0(12) . . . . ? P1 C13 N1 C17 -175.6(6) . . . . ? C14 C13 N1 Ag1 -176.9(6) . . . . ? P1 C13 N1 Ag1 6.5(9) . . . . ? N2 Ag1 N1 C17 91.2(7) . . . . ? N3 Ag1 N1 C17 -14.3(7) . . . . ? Au2 Ag1 N1 C17 -173.5(5) . . . . ? Au1 Ag1 N1 C17 -159.1(6) . . . . ? Au3 Ag1 N1 C17 -99.1(6) . . . . ? N2 Ag1 N1 C13 -90.9(7) . . . . ? N3 Ag1 N1 C13 163.5(7) . . . . ? Au2 Ag1 N1 C13 4.3(9) . . . . ? Au1 Ag1 N1 C13 18.8(7) . . . . ? Au3 Ag1 N1 C13 78.8(7) . . . . ? C36 C37 N2 C33 0.3(13) . . . . ? C36 C37 N2 Ag1 172.9(7) . . . . ? C34 C33 N2 C37 0.0(11) . . . . ? P2 C33 N2 C37 -174.6(6) . . . . ? C34 C33 N2 Ag1 -171.9(6) . . . . ? P2 C33 N2 Ag1 13.5(8) . . . . ? N1 Ag1 N2 C37 -5.7(7) . . . . ? N3 Ag1 N2 C37 91.6(7) . . . . ? Au2 Ag1 N2 C37 -155.6(6) . . . . ? Au1 Ag1 N2 C37 -93.3(6) . . . . ? Au3 Ag1 N2 C37 -168.1(5) . . . . ? N1 Ag1 N2 C33 166.2(6) . . . . ? N3 Ag1 N2 C33 -96.4(6) . . . . ? Au2 Ag1 N2 C33 16.4(6) . . . . ? Au1 Ag1 N2 C33 78.7(6) . . . . ? Au3 Ag1 N2 C33 3.9(8) . . . . ? C56 C57 N3 C53 -1.6(13) . . . . ? C56 C57 N3 Ag1 172.1(7) . . . . ? C54 C53 N3 C57 4.1(12) . . . . ? P3 C53 N3 C57 -177.2(6) . . . . ? C54 C53 N3 Ag1 -168.9(6) . . . . ? P3 C53 N3 Ag1 9.7(9) . . . . ? N1 Ag1 N3 C57 92.9(6) . . . . ? N2 Ag1 N3 C57 -10.0(6) . . . . ? Au2 Ag1 N3 C57 -98.3(6) . . . . ? Au1 Ag1 N3 C57 178.1(4) . . . . ? Au3 Ag1 N3 C57 -156.9(6) . . . . ? N1 Ag1 N3 C53 -94.0(7) . . . . ? N2 Ag1 N3 C53 163.2(7) . . . . ? Au2 Ag1 N3 C53 74.9(7) . . . . ? Au1 Ag1 N3 C53 -8.8(9) . . . . ? Au3 Ag1 N3 C53 16.3(7) . . . . ? F23 B2 F21 F21' 117(3) . . . . ? F24 B2 F21 F21' -122(2) . . . . ? F23' B2 F21 F21' 122(2) . . . . ? F22' B2 F21 F21' 18(3) . . . . ? F22 B2 F21 F21' -16(2) . . . . ? F23 B2 F22 F22' -3(3) . . . . ? F21' B2 F22 F22' 130(2) . . . . ? F24 B2 F22 F22' -111(2) . . . . ? F21 B2 F22 F22' 141(2) . . . . ? F23' B2 F22 F22' 33(3) . . . . ? F23 B2 F22 F21' -133.7(18) . . . . ? F24 B2 F22 F21' 119.1(15) . . . . ? F21 B2 F22 F21' 10.9(16) . . . . ? F23' B2 F22 F21' -97(2) . . . . ? F22' B2 F22 F21' -130(2) . . . . ? F21' B2 F23 F23' 63(3) . . . . ? F24 B2 F23 F23' -113.9(17) . . . . ? F21 B2 F23 F23' 7(3) . . . . ? F22' B2 F23 F23' 138(2) . . . . ? F22 B2 F23 F23' 140.6(16) . . . . ? F21' B2 F23 F22' -76(3) . . . . ? F24 B2 F23 F22' 107.8(15) . . . . ? F21 B2 F23 F22' -131(2) . . . . ? F23' B2 F23 F22' -138(2) . . . . ? F22 B2 F23 F22' 2.2(17) . . . . ? B2 F21 F21' F22 21(3) . . . . ? F23 B2 F21' F21 -103(3) . . . . ? F24 B2 F21' F21 73(2) . . . . ? F23' B2 F21' F21 -64(2) . . . . ? F22' B2 F21' F21 -168(2) . . . . ? F22 B2 F21' F21 164(2) . . . . ? F23 B2 F21' F22 94(3) . . . . ? F24 B2 F21' F22 -90.2(16) . . . . ? F21 B2 F21' F22 -164(2) . . . . ? F23' B2 F21' F22 132.0(16) . . . . ? F22' B2 F21' F22 28.8(14) . . . . ? F22' F22 F21' F21 -68(4) . . . . ? B2 F22 F21' F21 -23(3) . . . . ? F22' F22 F21' B2 -46(2) . . . . ? F21' F22 F22' B2 35.6(14) . . . . ? B2 F22 F22' F23 3(2) . . . . ? F21' F22 F22' F23 39(3) . . . . ? F23 B2 F22' F22 177(3) . . . . ? F21' B2 F22' F22 -46(2) . . . . ? F24 B2 F22' F22 81(2) . . . . ? F21 B2 F22' F22 -57(3) . . . . ? F23' B2 F22' F22 -157(2) . . . . ? F21' B2 F22' F23 137.6(18) . . . . ? F24 B2 F22' F23 -96.1(17) . . . . ? F21 B2 F22' F23 126(3) . . . . ? F23' B2 F22' F23 26.4(13) . . . . ? F22 B2 F22' F23 -177(3) . . . . ? F23' F23 F22' F22 -53(5) . . . . ? B2 F23 F22' F22 -4(3) . . . . ? F23' F23 F22' B2 -49(3) . . . . ? F22' F23 F23' B2 43(2) . . . . ? F21' B2 F23' F23 -139(2) . . . . ? F24 B2 F23' F23 81(2) . . . . ? F21 B2 F23' F23 -174(2) . . . . ? F22' B2 F23' F23 -39(2) . . . . ? F22 B2 F23' F23 -59(2) . . . . ? C1S' C1S C2S N1S' -151(6) . . . . ? C1S' C1S C2S N1S 117(14) . . . . ? C1S C1S' C2S N1S' 125(12) . . . . ? C1S C1S' C2S N1S -154(6) . . . . ? C1S C2S N1S N1S' 117(13) . . . . ? C1S' C2S N1S N1S' -149(6) . . . . ? C1S C2S N1S' N1S -152(7) . . . . ? C1S' C2S N1S' N1S 109(13) . . . . ? C3S C3S' C4S N2S 171(5) . . . . ? C3S C3S' C4S N2S' -89(19) . . . . ? C3S' C3S C4S N2S -158(12) . . . . ? C3S' C3S C4S N2S' 168(4) . . . . ? C6S C5S C6S O1S -88.5(17) 2_656 . . . ? C5S C6S O1S C7S 176(2) . . . . ? C6S O1S C7S C8S 173(3) . . . . ? _diffrn_measured_fraction_theta_max 0.879 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.735 _refine_diff_density_min -1.296 _refine_diff_density_rms 0.271 #===========================================END data_2a _database_code_depnum_ccdc_archive 'CCDC 881735' #TrackingRef '- mlq1cc.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C103 H85.50 Ag2 Au6 B4 F16 N6.50 P6 S2' _chemical_formula_weight 3409.00 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Fdd2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' _cell_length_a 47.6833(12) _cell_length_b 72.663(3) _cell_length_c 13.6472(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 47285(3) _cell_formula_units_Z 16 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour pale-yellow _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.915 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 25648 _exptl_absorpt_coefficient_mu 7.927 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1281 _exptl_absorpt_correction_T_max 0.7969 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Gemini S Ultra' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35689 _diffrn_reflns_av_R_equivalents 0.0978 _diffrn_reflns_av_sigmaI/netI 0.1323 _diffrn_reflns_limit_h_min -56 _diffrn_reflns_limit_h_max 49 _diffrn_reflns_limit_k_min -74 _diffrn_reflns_limit_k_max 86 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.74 _diffrn_reflns_theta_max 25.00 _reflns_number_total 16789 _reflns_number_gt 11548 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. DFIX restraints are employed to define the disordered BF4- anions, and SIMU restraints are applied to some of the phenyl groups. ; _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^)+(0.0492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.003(7) _refine_ls_number_reflns 16789 _refine_ls_number_parameters 1205 _refine_ls_number_restraints 463 _refine_ls_R_factor_all 0.0758 _refine_ls_R_factor_gt 0.0499 _refine_ls_wR_factor_ref 0.1125 _refine_ls_wR_factor_gt 0.1076 _refine_ls_goodness_of_fit_ref 0.925 _refine_ls_restrained_S_all 0.916 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.898911(15) 0.152762(12) 0.93246(5) 0.0285(2) Uani 1 1 d . . . Au2 Au 0.925240(15) 0.181146(12) 0.79183(6) 0.0339(2) Uani 1 1 d . . . Au3 Au 0.895441(15) 0.145765(12) 0.70764(5) 0.0288(2) Uani 1 1 d . . . Au4 Au 0.860112(14) 0.177052(11) 1.04289(5) 0.02553(19) Uani 1 1 d . . . Au5 Au 0.874685(15) 0.215863(11) 0.94919(5) 0.02693(19) Uani 1 1 d . . . Au6 Au 0.873977(15) 0.209742(12) 1.17593(5) 0.0276(2) Uani 1 1 d . . . Ag1 Ag 0.94839(3) 0.14478(2) 0.81364(11) 0.0304(4) Uani 1 1 d . . . Ag2 Ag 0.82339(3) 0.20911(2) 1.05800(11) 0.0277(4) Uani 1 1 d . . . P1 P 0.91943(10) 0.13552(8) 1.0526(4) 0.0338(14) Uani 1 1 d . . . P2 P 0.96989(11) 0.19071(10) 0.7788(5) 0.0502(18) Uani 1 1 d . . . P3 P 0.91433(10) 0.12377(8) 0.6096(4) 0.0280(13) Uani 1 1 d . . . P4 P 0.81923(10) 0.16064(7) 1.0461(4) 0.0273(12) Uani 1 1 d . . . P5 P 0.84864(10) 0.23528(8) 0.8559(3) 0.0248(12) Uani 1 1 d . . . P6 P 0.84856(9) 0.22246(8) 1.2986(4) 0.0273(12) Uani 1 1 d . . . S1 S 0.87946(9) 0.16988(8) 0.8029(4) 0.0318(13) Uani 1 1 d . . . S2 S 0.89965(8) 0.19640(7) 1.0515(4) 0.0241(11) Uani 1 1 d . . . N1 N 0.9697(2) 0.1423(2) 0.9674(7) 0.047(5) Uani 1 1 d G . . N2 N 0.9862(3) 0.1577(2) 0.7180(11) 0.028(4) Uani 1 1 d . . . N3 N 0.9511(3) 0.1145(2) 0.7526(10) 0.023(4) Uani 1 1 d . . . N4 N 0.7919(3) 0.1902(2) 0.9708(11) 0.025(4) Uani 1 1 d . . . N5 N 0.8142(3) 0.2402(2) 1.0065(11) 0.028(4) Uani 1 1 d . . . N6 N 0.8018(3) 0.2094(2) 1.2171(11) 0.023(4) Uani 1 1 d . . . C111 C 0.95636(16) 0.13974(19) 1.0570(9) 0.037(4) Uani 1 1 d GU . . C112 C 0.9720(2) 0.1390(2) 1.1428(7) 0.040(4) Uani 1 1 d GU . . H11A H 0.9629 0.1373 1.2040 0.048 Uiso 1 1 calc R . . C113 C 1.0010(2) 0.1409(2) 1.1390(8) 0.045(4) Uani 1 1 d GU . . H11B H 1.0117 0.1404 1.1976 0.054 Uiso 1 1 calc R . . C114 C 1.01435(16) 0.1434(2) 1.0494(10) 0.048(4) Uani 1 1 d GU . . H11C H 1.0342 0.1447 1.0468 0.058 Uiso 1 1 calc R . . C115 C 0.9987(2) 0.1441(2) 0.9636(8) 0.049(5) Uani 1 1 d GU . . H11D H 1.0078 0.1459 0.9024 0.059 Uiso 1 1 calc R . . C121 C 0.9177(4) 0.1112(3) 1.0323(15) 0.038(4) Uani 1 1 d U . . C122 C 0.9291(4) 0.0986(3) 1.1013(16) 0.048(4) Uani 1 1 d U . . H12A H 0.9361 0.1032 1.1616 0.057 Uiso 1 1 calc R . . C123 C 0.9301(4) 0.0801(4) 1.0834(17) 0.051(4) Uani 1 1 d U . . H12B H 0.9393 0.0719 1.1271 0.061 Uiso 1 1 calc R . . C124 C 0.9173(4) 0.0738(4) 0.9994(16) 0.052(4) Uani 1 1 d U . . H12C H 0.9170 0.0610 0.9862 0.062 Uiso 1 1 calc R . . C125 C 0.9047(4) 0.0860(3) 0.9330(17) 0.048(4) Uani 1 1 d U . . H12D H 0.8954 0.0811 0.8771 0.057 Uiso 1 1 calc R . . C126 C 0.9055(4) 0.1043(3) 0.9462(15) 0.040(4) Uani 1 1 d U . . H12E H 0.8979 0.1124 0.8984 0.049 Uiso 1 1 calc R . . C131 C 0.9061(4) 0.1405(3) 1.1744(15) 0.037(5) Uani 1 1 d U . . C132 C 0.9138(4) 0.1573(3) 1.2181(15) 0.044(6) Uani 1 1 d U . . H13A H 0.9269 0.1652 1.1864 0.052 Uiso 1 1 calc R . . C133 C 0.9022(4) 0.1623(3) 1.3090(14) 0.044(6) Uani 1 1 d U . . H13B H 0.9064 0.1737 1.3396 0.053 Uiso 1 1 calc R . . C134 C 0.8835(5) 0.1491(4) 1.3526(17) 0.054(7) Uani 1 1 d U . . H13D H 0.8752 0.1519 1.4140 0.065 Uiso 1 1 calc R . . C135 C 0.8775(4) 0.1328(3) 1.3093(15) 0.041(5) Uani 1 1 d U . . H13E H 0.8659 0.1241 1.3425 0.049 Uiso 1 1 calc R . . C136 C 0.8875(5) 0.1286(3) 1.2209(14) 0.044(6) Uani 1 1 d U . . H13F H 0.8819 0.1175 1.1896 0.053 Uiso 1 1 calc R . . C211 C 0.9904(4) 0.1759(3) 0.7024(16) 0.036(5) Uani 1 1 d U . . C212 C 1.0115(4) 0.1805(4) 0.6357(17) 0.046(6) Uani 1 1 d U . . H21A H 1.0154 0.1931 0.6243 0.056 Uiso 1 1 calc R . . C213 C 1.0263(4) 0.1676(4) 0.5870(15) 0.042(6) Uani 1 1 d U . . H21B H 1.0396 0.1714 0.5393 0.050 Uiso 1 1 calc R . . C214 C 1.0226(4) 0.1501(3) 0.6045(14) 0.039(5) Uani 1 1 d U . . H21C H 1.0336 0.1409 0.5728 0.046 Uiso 1 1 calc R . . C215 C 1.0021(4) 0.1456(3) 0.6712(14) 0.033(5) Uani 1 1 d U . . H21D H 0.9990 0.1329 0.6847 0.039 Uiso 1 1 calc R . . C221 C 0.9726(3) 0.21355(19) 0.7312(14) 0.058(7) Uani 1 1 d GU . . C222 C 0.9809(4) 0.2284(3) 0.7885(11) 0.081(8) Uani 1 1 d GU . . H22A H 0.9863 0.2265 0.8548 0.097 Uiso 1 1 calc R . . C223 C 0.9813(4) 0.2460(2) 0.7488(17) 0.109(10) Uani 1 1 d GU . . H22B H 0.9870 0.2562 0.7879 0.131 Uiso 1 1 calc R . . C224 C 0.9735(4) 0.2488(2) 0.6518(18) 0.108(10) Uani 1 1 d GU . . H22C H 0.9738 0.2608 0.6246 0.130 Uiso 1 1 calc R . . C225 C 0.9652(4) 0.2339(3) 0.5945(12) 0.099(10) Uani 1 1 d GU . . H22D H 0.9598 0.2358 0.5283 0.119 Uiso 1 1 calc R . . C226 C 0.9648(3) 0.2163(2) 0.6342(14) 0.076(8) Uani 1 1 d GU . . H22E H 0.9591 0.2062 0.5951 0.092 Uiso 1 1 calc R . . C231 C 0.9893(5) 0.1914(4) 0.8994(15) 0.050(6) Uani 1 1 d U . . C232 C 0.9748(5) 0.1906(4) 0.975(2) 0.065(7) Uani 1 1 d U . . H23A H 0.9550 0.1892 0.9707 0.078 Uiso 1 1 calc R . . C233 C 0.9877(6) 0.1918(4) 1.061(3) 0.089(8) Uani 1 1 d U . . H23B H 0.9776 0.1924 1.1205 0.107 Uiso 1 1 calc R . . C234 C 1.0156(7) 0.1921(5) 1.058(3) 0.120(10) Uani 1 1 d U . . H23C H 1.0252 0.1923 1.1188 0.144 Uiso 1 1 calc R . . C235 C 1.0304(7) 0.1920(5) 0.979(2) 0.107(10) Uani 1 1 d U . . H23D H 1.0503 0.1924 0.9813 0.128 Uiso 1 1 calc R . . C236 C 1.0171(5) 0.1913(5) 0.8979(18) 0.078(8) Uani 1 1 d U . . H23E H 1.0270 0.1907 0.8376 0.094 Uiso 1 1 calc R . . C311 C 0.9346(4) 0.1067(3) 0.6775(12) 0.024(3) Uani 1 1 d U . . C312 C 0.9353(4) 0.0887(3) 0.6608(12) 0.028(3) Uani 1 1 d U . . H31A H 0.9238 0.0836 0.6108 0.033 Uiso 1 1 calc R . . C313 C 0.9528(4) 0.0772(3) 0.7157(13) 0.030(3) Uani 1 1 d U . . H31B H 0.9527 0.0643 0.7053 0.036 Uiso 1 1 calc R . . C314 C 0.9698(4) 0.0848(3) 0.7840(13) 0.031(3) Uani 1 1 d U . . H31C H 0.9828 0.0775 0.8197 0.037 Uiso 1 1 calc R . . C315 C 0.9679(4) 0.1035(3) 0.8003(14) 0.030(3) Uani 1 1 d U . . H31D H 0.9795 0.1087 0.8495 0.036 Uiso 1 1 calc R . . C321 C 0.8888(4) 0.1109(3) 0.5411(15) 0.035(5) Uani 1 1 d U . . C322 C 0.8605(4) 0.1130(4) 0.5618(18) 0.062(7) Uani 1 1 d U . . H32A H 0.8548 0.1220 0.6085 0.074 Uiso 1 1 calc R . . C323 C 0.8412(4) 0.1028(4) 0.5177(19) 0.068(7) Uani 1 1 d U . . H32B H 0.8222 0.1039 0.5368 0.082 Uiso 1 1 calc R . . C324 C 0.8485(5) 0.0908(4) 0.445(2) 0.072(7) Uani 1 1 d U . . H32C H 0.8342 0.0845 0.4100 0.086 Uiso 1 1 calc R . . C325 C 0.8763(4) 0.0875(4) 0.4209(18) 0.061(7) Uani 1 1 d U . . H32D H 0.8820 0.0782 0.3765 0.073 Uiso 1 1 calc R . . C326 C 0.8950(4) 0.0993(3) 0.4686(16) 0.045(6) Uani 1 1 d U . . H32E H 0.9140 0.0990 0.4473 0.054 Uiso 1 1 calc R . . C331 C 0.9388(4) 0.1344(3) 0.5263(12) 0.022(5) Uani 1 1 d . . . C332 C 0.9420(4) 0.1526(3) 0.5240(14) 0.038(6) Uani 1 1 d . . . H33A H 0.9307 0.1599 0.5662 0.045 Uiso 1 1 calc R . . C333 C 0.9607(4) 0.1612(3) 0.4635(14) 0.039(5) Uani 1 1 d . . . H33B H 0.9617 0.1742 0.4640 0.047 Uiso 1 1 calc R . . C334 C 0.9778(5) 0.1516(3) 0.4030(14) 0.039(6) Uani 1 1 d . . . H33C H 0.9911 0.1575 0.3618 0.046 Uiso 1 1 calc R . . C335 C 0.9748(5) 0.1328(3) 0.4048(13) 0.045(6) Uani 1 1 d . . . H33D H 0.9857 0.1255 0.3616 0.054 Uiso 1 1 calc R . . C336 C 0.9554(4) 0.1240(3) 0.4715(14) 0.040(6) Uani 1 1 d . . . H33E H 0.9546 0.1110 0.4759 0.049 Uiso 1 1 calc R . . C411 C 0.7933(3) 0.1724(3) 0.9660(13) 0.024(4) Uani 1 1 d U . . C412 C 0.7752(4) 0.1614(3) 0.9042(13) 0.034(5) Uani 1 1 d U . . H41A H 0.7764 0.1483 0.9017 0.041 Uiso 1 1 calc R . . C413 C 0.7562(4) 0.1712(3) 0.8496(15) 0.039(6) Uani 1 1 d U . . H41B H 0.7434 0.1648 0.8088 0.047 Uiso 1 1 calc R . . C414 C 0.7556(4) 0.1897(3) 0.8529(13) 0.030(5) Uani 1 1 d U . . H41C H 0.7432 0.1964 0.8119 0.037 Uiso 1 1 calc R . . C415 C 0.7733(3) 0.1989(3) 0.9169(13) 0.029(5) Uani 1 1 d U . . H41D H 0.7720 0.2119 0.9219 0.034 Uiso 1 1 calc R . . C421 C 0.8027(3) 0.1600(3) 1.1647(13) 0.026(5) Uani 1 1 d . . . C422 C 0.8196(4) 0.1620(3) 1.2490(16) 0.045(6) Uani 1 1 d . . . H42A H 0.8386 0.1656 1.2406 0.054 Uiso 1 1 calc R . . C423 C 0.8104(5) 0.1590(3) 1.3391(14) 0.039(6) Uani 1 1 d . . . H42B H 0.8232 0.1583 1.3924 0.047 Uiso 1 1 calc R . . C424 C 0.7822(4) 0.1569(3) 1.3545(16) 0.046(7) Uani 1 1 d . . . H42C H 0.7745 0.1565 1.4187 0.055 Uiso 1 1 calc R . . C425 C 0.7663(5) 0.1555(3) 1.2760(17) 0.060(8) Uani 1 1 d . . . H42D H 0.7470 0.1526 1.2852 0.072 Uiso 1 1 calc R . . C426 C 0.7759(4) 0.1581(3) 1.1787(15) 0.035(5) Uani 1 1 d . . . H42E H 0.7632 0.1584 1.1253 0.042 Uiso 1 1 calc R . . C431 C 0.8217(4) 0.1368(3) 1.0108(15) 0.040(6) Uani 1 1 d U . . C432 C 0.8295(4) 0.1333(4) 0.9168(17) 0.050(6) Uani 1 1 d U . . H43A H 0.8331 0.1431 0.8719 0.060 Uiso 1 1 calc R . . C433 C 0.8323(4) 0.1143(4) 0.8879(17) 0.050(6) Uani 1 1 d U . . H43C H 0.8375 0.1110 0.8230 0.060 Uiso 1 1 calc R . . C434 C 0.8269(5) 0.1007(4) 0.960(2) 0.066(7) Uani 1 1 d U . . H43D H 0.8300 0.0882 0.9433 0.079 Uiso 1 1 calc R . . C435 C 0.8178(5) 0.1042(4) 1.050(2) 0.065(7) Uani 1 1 d U . . H43E H 0.8132 0.0945 1.0944 0.078 Uiso 1 1 calc R . . C436 C 0.8150(4) 0.1233(4) 1.0781(18) 0.051(6) Uani 1 1 d U . . H43F H 0.8087 0.1265 1.1419 0.061 Uiso 1 1 calc R . . C511 C 0.8255(3) 0.2488(3) 0.9352(13) 0.025(5) Uani 1 1 d . . . C512 C 0.8191(4) 0.2668(3) 0.9169(15) 0.036(5) Uani 1 1 d . . . H51A H 0.8276 0.2727 0.8623 0.044 Uiso 1 1 calc R . . C513 C 0.8007(4) 0.2768(3) 0.9754(15) 0.045(6) Uani 1 1 d . . . H51B H 0.7975 0.2896 0.9663 0.054 Uiso 1 1 calc R . . C514 C 0.7879(4) 0.2672(3) 1.0448(14) 0.035(5) Uani 1 1 d . . . H51C H 0.7746 0.2730 1.0863 0.041 Uiso 1 1 calc R . . C515 C 0.7941(4) 0.2491(3) 1.0561(16) 0.038(6) Uani 1 1 d . . . H51D H 0.7834 0.2422 1.1022 0.046 Uiso 1 1 calc R . . C521 C 0.8249(3) 0.2234(3) 0.7716(13) 0.022(4) Uani 1 1 d . . . C522 C 0.8303(4) 0.2055(3) 0.7452(15) 0.035(5) Uani 1 1 d . . . H52A H 0.8468 0.1996 0.7684 0.042 Uiso 1 1 calc R . . C523 C 0.8131(4) 0.1966(3) 0.6887(15) 0.033(5) Uani 1 1 d . . . H52B H 0.8173 0.1842 0.6711 0.039 Uiso 1 1 calc R . . C524 C 0.7897(4) 0.2044(3) 0.6548(13) 0.033(5) Uani 1 1 d . . . H52C H 0.7773 0.1977 0.6133 0.040 Uiso 1 1 calc R . . C525 C 0.7841(4) 0.2218(4) 0.6808(18) 0.054(7) Uani 1 1 d . . . H52D H 0.7672 0.2272 0.6581 0.065 Uiso 1 1 calc R . . C526 C 0.8018(4) 0.2320(3) 0.7391(13) 0.032(5) Uani 1 1 d . . . H52E H 0.7978 0.2445 0.7554 0.038 Uiso 1 1 calc R . . C531 C 0.8700(4) 0.2517(3) 0.7838(14) 0.029(5) Uani 1 1 d . . . C532 C 0.8978(4) 0.2548(3) 0.8168(18) 0.050(6) Uani 1 1 d . . . H53A H 0.9053 0.2482 0.8707 0.060 Uiso 1 1 calc R . . C533 C 0.9133(5) 0.2674(4) 0.770(2) 0.074(9) Uani 1 1 d . . . H53B H 0.9320 0.2696 0.7912 0.088 Uiso 1 1 calc R . . C534 C 0.9030(5) 0.2776(3) 0.690(2) 0.063(8) Uani 1 1 d . . . H53C H 0.9139 0.2870 0.6604 0.075 Uiso 1 1 calc R . . C535 C 0.8753(5) 0.2733(3) 0.6548(17) 0.058(8) Uani 1 1 d . . . H53D H 0.8679 0.2794 0.5988 0.070 Uiso 1 1 calc R . . C536 C 0.8597(4) 0.2602(3) 0.7034(15) 0.038(5) Uani 1 1 d . . . H53E H 0.8415 0.2571 0.6801 0.046 Uiso 1 1 calc R . . C611 C 0.8134(4) 0.2140(3) 1.3038(15) 0.039(6) Uani 1 1 d . . . C612 C 0.7985(4) 0.2117(4) 1.3894(14) 0.047(7) Uani 1 1 d . . . H61A H 0.8067 0.2151 1.4502 0.057 Uiso 1 1 calc R . . C613 C 0.7706(4) 0.2042(3) 1.3875(16) 0.047(7) Uani 1 1 d . . . H61B H 0.7607 0.2015 1.4460 0.056 Uiso 1 1 calc R . . C614 C 0.7595(4) 0.2014(3) 1.3006(16) 0.038(6) Uani 1 1 d . . . H61C H 0.7404 0.1979 1.2940 0.046 Uiso 1 1 calc R . . C615 C 0.7757(4) 0.2037(3) 1.2228(18) 0.046(6) Uani 1 1 d . . . H61D H 0.7671 0.2008 1.1618 0.055 Uiso 1 1 calc R . . C621 C 0.8426(4) 0.2474(3) 1.2865(15) 0.034(5) Uani 1 1 d U . . C622 C 0.8529(5) 0.2575(3) 1.2035(16) 0.047(6) Uani 1 1 d U . . H62A H 0.8648 0.2514 1.1581 0.057 Uiso 1 1 calc R . . C623 C 0.8466(5) 0.2747(3) 1.188(2) 0.069(7) Uani 1 1 d U . . H62B H 0.8530 0.2814 1.1328 0.083 Uiso 1 1 calc R . . C624 C 0.8284(5) 0.2828(4) 1.2656(19) 0.079(8) Uani 1 1 d DU . . H62D H 0.8225 0.2951 1.2553 0.095 Uiso 1 1 calc R . . C625 C 0.8192(5) 0.2746(3) 1.349(2) 0.060(7) Uani 1 1 d DU . . H62E H 0.8093 0.2811 1.3987 0.072 Uiso 1 1 calc R . . C626 C 0.8254(4) 0.2561(3) 1.3558(17) 0.049(6) Uani 1 1 d DU . . H62F H 0.8179 0.2491 1.4084 0.059 Uiso 1 1 calc R . . C631 C 0.8632(4) 0.2174(3) 1.4176(14) 0.033(4) Uani 1 1 d U . . C632 C 0.8759(4) 0.2315(3) 1.4704(14) 0.038(4) Uani 1 1 d U . . H63A H 0.8754 0.2439 1.4485 0.046 Uiso 1 1 calc R . . C633 C 0.8898(4) 0.2265(3) 1.5582(16) 0.041(4) Uani 1 1 d U . . H63B H 0.8988 0.2359 1.5950 0.049 Uiso 1 1 calc R . . C634 C 0.8907(4) 0.2098(3) 1.5910(16) 0.046(4) Uani 1 1 d U . . H63C H 0.9004 0.2070 1.6501 0.055 Uiso 1 1 calc R . . C635 C 0.8772(4) 0.1959(3) 1.5373(16) 0.049(4) Uani 1 1 d U . . H63D H 0.8775 0.1836 1.5616 0.059 Uiso 1 1 calc R . . C636 C 0.8635(4) 0.1996(3) 1.4485(15) 0.038(4) Uani 1 1 d U . . H63E H 0.8547 0.1901 1.4116 0.046 Uiso 1 1 calc R . . B1 B 0.7059(6) 0.1774(5) 0.098(2) 0.054(8) Uiso 1 1 d . . . B2 B 0.4534(6) 0.0331(5) 0.359(2) 0.051(8) Uiso 1 1 d . . . B3 B 0.7737(7) 0.0548(6) 0.107(3) 0.081(11) Uiso 1 1 d . . . B4 B 0.7980(4) 0.1439(3) 0.6207(13) 0.053(8) Uiso 1 1 d D . . F11 F 0.7049(2) 0.17585(16) 0.2014(8) 0.045(3) Uiso 1 1 d . . . F12 F 0.6804(2) 0.18354(16) 0.0668(9) 0.046(3) Uiso 1 1 d . . . F13 F 0.7115(2) 0.15924(19) 0.0617(10) 0.060(4) Uiso 1 1 d . . . F14 F 0.7266(2) 0.18856(17) 0.0723(9) 0.045(3) Uiso 1 1 d . . . F21 F 0.4765(2) 0.04088(18) 0.3103(9) 0.053(3) Uiso 1 1 d . . . F22 F 0.4292(2) 0.04219(19) 0.3247(10) 0.062(4) Uiso 1 1 d . . . F23 F 0.4560(3) 0.0346(2) 0.4564(10) 0.069(4) Uiso 1 1 d . . . F24 F 0.4505(3) 0.0145(2) 0.3282(11) 0.084(5) Uiso 1 1 d . . . F31 F 0.7449(10) 0.0512(7) 0.147(4) 0.21(5) Uiso 0.30 1 d PD . . F31' F 0.7583(6) 0.0499(4) 0.1833(16) 0.130(11) Uiso 0.70 1 d PD . . F32 F 0.7898(12) 0.0496(6) 0.186(3) 0.17(2) Uiso 0.40 1 d PD . . F32' F 0.7963(5) 0.0622(3) 0.1157(19) 0.099(9) Uiso 0.60 1 d PD . . F33 F 0.7756(10) 0.0686(3) 0.069(3) 0.135(15) Uiso 0.50 1 d PD . . F33' F 0.7544(6) 0.0655(3) 0.046(2) 0.101(11) Uiso 0.50 1 d PD . . F34 F 0.7754(3) 0.0389(3) 0.0481(13) 0.112(6) Uiso 1 1 d D . . F41 F 0.7869(2) 0.13031(16) 0.5620(9) 0.067(4) Uiso 1 1 d D . . F42 F 0.8218(3) 0.1512(3) 0.5731(13) 0.048(6) Uiso 0.60 1 d PD . . F42' F 0.8116(9) 0.1565(4) 0.583(3) 0.20(3) Uiso 0.40 1 d PD . . F43 F 0.8059(5) 0.1372(3) 0.7081(11) 0.118(19) Uiso 0.50 1 d PD . . F43' F 0.8140(6) 0.1339(4) 0.6948(17) 0.074(11) Uiso 0.50 1 d PD . . F44 F 0.7793(4) 0.1578(2) 0.6307(16) 0.066(7) Uiso 0.60 1 d PD . . F44' F 0.7747(7) 0.1503(5) 0.680(2) 0.105(15) Uiso 0.40 1 d PD . . N1S N 0.5000 0.0000 0.0040(19) 0.043(7) Uiso 1 2 d S . . C1S C 0.5000 0.0000 0.083(2) 0.041(8) Uiso 1 2 d S . . C2S C 0.5000 0.0000 0.191(2) 0.050(9) Uiso 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0299(4) 0.0341(5) 0.0216(4) -0.0009(4) -0.0046(3) 0.0105(4) Au2 0.0309(4) 0.0293(5) 0.0415(5) -0.0029(4) -0.0046(4) 0.0034(4) Au3 0.0302(4) 0.0293(5) 0.0268(5) -0.0034(4) -0.0053(3) 0.0088(4) Au4 0.0256(4) 0.0255(5) 0.0255(5) -0.0013(4) -0.0017(3) 0.0044(3) Au5 0.0257(4) 0.0300(5) 0.0250(5) 0.0005(4) -0.0014(3) 0.0055(4) Au6 0.0240(4) 0.0370(5) 0.0218(4) -0.0035(4) -0.0021(3) 0.0047(4) Ag1 0.0312(8) 0.0304(11) 0.0295(9) -0.0005(8) -0.0045(7) 0.0065(7) Ag2 0.0268(7) 0.0297(10) 0.0266(8) -0.0022(8) -0.0020(7) 0.0049(7) P1 0.035(3) 0.039(4) 0.028(3) -0.005(3) -0.006(2) 0.010(3) P2 0.028(3) 0.070(5) 0.053(4) -0.012(4) -0.002(3) 0.002(3) P3 0.030(3) 0.026(4) 0.028(3) -0.002(3) -0.006(2) 0.005(2) P4 0.036(3) 0.018(3) 0.027(3) 0.002(3) -0.009(2) -0.004(2) P5 0.029(3) 0.024(3) 0.021(3) 0.001(2) -0.001(2) 0.004(2) P6 0.029(3) 0.034(4) 0.019(3) -0.002(3) -0.002(2) 0.000(2) S1 0.022(2) 0.053(4) 0.020(3) 0.002(3) 0.001(2) 0.008(2) S2 0.027(2) 0.022(3) 0.023(3) 0.001(2) -0.002(2) 0.005(2) N1 0.041(10) 0.078(16) 0.022(10) -0.025(10) -0.006(8) 0.016(10) N2 0.021(8) 0.039(12) 0.022(9) 0.007(8) 0.000(7) 0.007(8) N3 0.033(9) 0.024(11) 0.013(8) 0.007(7) -0.007(6) -0.004(8) N4 0.017(8) 0.028(11) 0.031(10) -0.009(8) 0.000(7) 0.006(7) N5 0.047(10) 0.009(10) 0.027(10) -0.002(8) 0.006(8) 0.008(8) N6 0.041(9) 0.009(9) 0.020(9) -0.010(7) -0.013(7) 0.015(7) C111 0.052(9) 0.040(11) 0.018(9) 0.001(8) -0.022(8) 0.010(8) C112 0.044(8) 0.052(10) 0.024(8) -0.005(8) -0.021(7) 0.010(8) C113 0.035(7) 0.064(10) 0.036(8) -0.005(8) -0.020(7) 0.013(7) C114 0.036(8) 0.069(11) 0.041(9) -0.009(9) -0.018(7) 0.014(7) C115 0.031(9) 0.067(12) 0.050(10) -0.014(10) -0.016(8) 0.012(9) C121 0.026(7) 0.046(9) 0.042(9) -0.008(8) -0.013(6) 0.006(7) C122 0.036(8) 0.050(10) 0.057(9) -0.009(8) -0.007(7) 0.007(8) C123 0.044(8) 0.048(10) 0.061(9) -0.007(8) 0.001(7) 0.007(8) C124 0.047(8) 0.050(10) 0.059(9) -0.001(8) 0.012(7) 0.004(8) C125 0.043(8) 0.049(9) 0.051(9) -0.001(8) 0.009(7) 0.003(8) C126 0.034(7) 0.046(9) 0.042(8) -0.006(8) 0.002(7) 0.008(7) C131 0.037(11) 0.045(14) 0.029(12) -0.001(11) -0.011(9) 0.004(10) C132 0.063(13) 0.029(13) 0.040(13) -0.030(11) -0.003(10) 0.013(11) C133 0.049(12) 0.070(17) 0.013(11) -0.025(11) -0.016(9) 0.023(11) C134 0.051(13) 0.066(18) 0.046(14) 0.016(13) -0.010(10) 0.031(13) C135 0.051(11) 0.053(15) 0.019(11) 0.002(11) 0.011(10) -0.003(11) C136 0.071(14) 0.039(14) 0.022(12) -0.001(10) -0.007(10) 0.014(11) C211 0.022(10) 0.024(13) 0.061(14) 0.016(12) -0.012(9) -0.013(9) C212 0.027(10) 0.051(16) 0.062(14) 0.015(12) -0.017(10) -0.021(11) C213 0.033(11) 0.061(17) 0.031(12) -0.002(12) -0.012(9) 0.012(11) C214 0.047(12) 0.033(14) 0.035(12) 0.019(11) 0.002(9) 0.000(11) C215 0.042(11) 0.020(12) 0.036(12) -0.009(10) -0.002(10) 0.002(10) C221 0.057(14) 0.040(15) 0.076(17) 0.011(14) 0.018(12) -0.007(12) C222 0.098(17) 0.025(15) 0.12(2) -0.010(16) -0.006(16) -0.020(14) C223 0.093(19) 0.049(18) 0.19(3) -0.02(2) -0.01(2) -0.004(17) C224 0.075(18) 0.044(18) 0.21(3) 0.00(2) 0.02(2) -0.001(15) C225 0.073(17) 0.06(2) 0.16(3) 0.001(19) -0.008(17) 0.016(16) C226 0.064(15) 0.040(16) 0.13(2) 0.011(16) -0.015(15) -0.002(13) C231 0.040(12) 0.090(18) 0.021(12) -0.018(12) 0.003(9) -0.004(13) C232 0.053(14) 0.076(18) 0.064(17) -0.025(15) 0.000(13) -0.015(13) C233 0.062(15) 0.10(2) 0.10(2) 0.007(19) 0.032(16) -0.015(16) C234 0.083(19) 0.15(3) 0.12(2) -0.03(2) -0.03(2) -0.01(2) C235 0.082(19) 0.16(3) 0.08(2) -0.03(2) 0.004(16) -0.003(19) C236 0.042(13) 0.16(2) 0.037(14) 0.014(15) -0.028(11) -0.007(15) C311 0.038(7) 0.021(7) 0.013(6) 0.009(6) -0.006(5) 0.001(6) C312 0.042(6) 0.025(6) 0.016(6) 0.007(6) -0.004(5) 0.001(6) C313 0.043(6) 0.028(6) 0.019(6) 0.005(5) -0.003(5) 0.002(5) C314 0.043(6) 0.031(7) 0.018(6) 0.006(6) -0.002(5) 0.001(6) C315 0.041(7) 0.031(7) 0.017(7) 0.004(7) -0.003(6) 0.000(7) C321 0.050(11) 0.020(12) 0.036(12) -0.012(10) 0.003(10) 0.006(9) C322 0.020(10) 0.102(19) 0.063(14) -0.042(14) -0.013(11) 0.005(12) C323 0.025(11) 0.10(2) 0.076(17) -0.021(15) 0.005(11) 0.013(13) C324 0.042(12) 0.089(19) 0.084(18) -0.015(16) -0.004(13) 0.002(13) C325 0.040(12) 0.067(16) 0.076(16) -0.025(14) -0.035(12) 0.016(12) C326 0.034(11) 0.048(15) 0.053(14) 0.023(12) -0.013(10) 0.001(10) C331 0.046(12) 0.008(11) 0.012(10) -0.006(9) -0.010(8) 0.015(9) C332 0.037(12) 0.052(17) 0.025(12) 0.008(12) 0.009(9) 0.015(11) C333 0.057(14) 0.036(15) 0.025(13) -0.001(12) -0.005(10) 0.002(12) C334 0.084(17) 0.012(13) 0.020(12) 0.000(10) -0.016(11) -0.002(12) C335 0.067(15) 0.056(19) 0.012(12) -0.005(11) 0.013(10) -0.005(13) C336 0.046(13) 0.046(16) 0.030(13) 0.006(12) -0.016(10) -0.011(11) C411 0.025(9) 0.026(13) 0.021(11) 0.013(10) 0.003(8) -0.007(9) C412 0.044(11) 0.039(13) 0.020(11) -0.013(10) 0.017(9) -0.016(10) C413 0.020(10) 0.049(15) 0.048(13) 0.013(12) -0.007(9) -0.004(10) C414 0.024(10) 0.040(14) 0.027(11) 0.023(10) -0.004(8) -0.003(10) C415 0.018(9) 0.040(14) 0.029(12) 0.012(10) -0.009(8) 0.004(9) C421 0.015(9) 0.041(14) 0.023(12) 0.019(10) 0.003(8) 0.012(9) C422 0.030(12) 0.051(18) 0.052(16) -0.002(13) -0.014(10) 0.003(11) C423 0.059(15) 0.045(17) 0.014(12) 0.009(10) -0.013(10) 0.003(12) C424 0.047(14) 0.039(17) 0.052(16) -0.015(12) -0.036(11) 0.014(12) C425 0.068(16) 0.053(19) 0.057(18) 0.035(14) -0.018(13) -0.021(14) C426 0.049(13) 0.032(14) 0.024(12) -0.005(11) -0.023(10) 0.014(10) C431 0.032(11) 0.063(16) 0.024(11) 0.005(11) -0.011(9) 0.002(11) C432 0.015(9) 0.078(17) 0.058(14) -0.014(13) -0.023(9) 0.000(10) C433 0.030(11) 0.066(18) 0.054(14) -0.026(13) -0.017(10) 0.004(11) C434 0.050(13) 0.065(18) 0.083(18) -0.001(16) -0.041(13) 0.017(12) C435 0.069(14) 0.049(16) 0.076(17) 0.004(16) -0.009(14) 0.007(13) C436 0.058(13) 0.050(16) 0.045(14) -0.006(12) -0.009(11) -0.012(12) C511 0.014(8) 0.044(14) 0.017(11) 0.007(10) -0.005(8) 0.001(9) C512 0.048(13) 0.029(14) 0.032(13) -0.002(11) -0.012(10) 0.003(11) C513 0.045(13) 0.046(17) 0.044(15) 0.009(13) 0.004(11) 0.010(12) C514 0.048(12) 0.034(15) 0.022(12) -0.011(11) 0.000(10) 0.018(10) C515 0.028(10) 0.038(16) 0.048(14) -0.008(12) 0.020(10) 0.007(10) C521 0.020(9) 0.024(13) 0.023(11) 0.008(9) 0.000(8) 0.002(9) C522 0.039(12) 0.016(13) 0.051(15) 0.008(11) 0.004(10) -0.002(10) C523 0.037(11) 0.016(12) 0.044(13) -0.023(11) -0.002(10) 0.006(9) C524 0.044(13) 0.035(16) 0.021(12) -0.003(10) -0.008(9) -0.013(11) C525 0.038(13) 0.06(2) 0.061(17) 0.021(16) 0.010(12) 0.000(13) C526 0.034(11) 0.044(16) 0.017(11) -0.005(10) -0.014(9) 0.006(11) C531 0.029(10) 0.024(13) 0.036(13) -0.006(10) 0.012(9) -0.004(9) C532 0.036(11) 0.036(16) 0.077(17) 0.023(13) -0.009(12) -0.017(11) C533 0.066(17) 0.051(19) 0.10(2) 0.025(17) -0.029(16) -0.035(15) C534 0.041(14) 0.044(17) 0.10(2) 0.029(17) 0.022(14) 0.001(12) C535 0.051(15) 0.053(18) 0.070(18) 0.045(14) 0.034(13) 0.010(13) C536 0.038(11) 0.037(15) 0.040(14) 0.014(12) -0.016(10) 0.003(10) C611 0.026(10) 0.065(18) 0.026(13) 0.007(12) 0.011(9) 0.008(10) C612 0.040(13) 0.09(2) 0.015(12) -0.008(12) 0.007(9) 0.011(13) C613 0.038(13) 0.07(2) 0.030(13) 0.029(13) 0.004(10) 0.010(13) C614 0.029(11) 0.046(16) 0.040(14) -0.001(12) 0.010(11) -0.010(10) C615 0.034(13) 0.025(15) 0.078(19) 0.006(13) -0.027(13) 0.004(10) C621 0.042(11) 0.017(12) 0.043(13) -0.004(10) -0.010(10) -0.008(9) C622 0.068(13) 0.027(13) 0.046(13) -0.004(12) -0.024(11) 0.003(11) C623 0.082(16) 0.036(15) 0.088(18) -0.001(15) -0.055(14) -0.002(13) C624 0.068(16) 0.035(16) 0.13(2) -0.043(15) -0.075(15) 0.026(13) C625 0.056(14) 0.027(15) 0.096(19) 0.026(13) -0.003(13) 0.005(12) C626 0.038(12) 0.038(15) 0.071(15) -0.018(12) 0.007(10) 0.005(11) C631 0.028(7) 0.041(9) 0.029(8) 0.008(7) 0.003(6) 0.006(7) C632 0.037(7) 0.042(9) 0.036(8) 0.013(7) 0.001(7) 0.006(7) C633 0.040(7) 0.044(9) 0.040(8) 0.008(8) -0.005(7) 0.004(7) C634 0.044(8) 0.050(10) 0.045(9) 0.010(8) -0.002(7) 0.011(8) C635 0.050(8) 0.050(9) 0.047(9) 0.013(8) 0.003(7) 0.006(8) C636 0.038(7) 0.046(9) 0.030(8) 0.012(8) -0.002(7) 0.008(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P1 2.284(5) . ? Au1 S1 2.353(5) . ? Au1 Ag1 2.9210(16) . ? Au1 Au4 2.9680(10) . ? Au1 Au2 3.0844(12) . ? Au1 Au3 3.1144(10) . ? Au2 P2 2.247(6) . ? Au2 S1 2.336(5) . ? Au2 Ag1 2.8789(18) . ? Au2 Au3 3.1541(12) . ? Au3 P3 2.271(5) . ? Au3 S1 2.311(5) . ? Au3 Ag1 2.9107(15) . ? Au4 P4 2.286(5) . ? Au4 S2 2.355(5) . ? Au4 Ag2 2.9216(16) . ? Au4 Au6 3.0620(11) . ? Au4 Au5 3.1735(11) . ? Au5 P5 2.270(5) . ? Au5 S2 2.316(5) . ? Au5 Ag2 2.9032(16) . ? Au5 Au6 3.1264(10) . ? Au6 P6 2.264(5) . ? Au6 S2 2.307(5) . ? Au6 Ag2 2.9002(15) . ? Ag1 N1 2.338(8) . ? Ag1 N3 2.359(16) . ? Ag1 N2 2.417(15) . ? Ag2 N4 2.357(15) . ? Ag2 N6 2.404(15) . ? Ag2 N5 2.408(15) . ? P1 C111 1.788(9) . ? P1 C121 1.79(2) . ? P1 C131 1.82(2) . ? P2 C221 1.787(15) . ? P2 C211 1.79(2) . ? P2 C231 1.89(2) . ? P3 C321 1.80(2) . ? P3 C331 1.80(2) . ? P3 C311 1.828(18) . ? P4 C421 1.800(18) . ? P4 C431 1.80(2) . ? P4 C411 1.860(18) . ? P5 C521 1.830(18) . ? P5 C511 1.833(19) . ? P5 C531 1.852(19) . ? P6 C611 1.787(19) . ? P6 C631 1.805(19) . ? P6 C621 1.84(2) . ? N1 C111 1.3900 . ? N1 C115 1.3900 . ? N2 C215 1.32(2) . ? N2 C211 1.35(2) . ? N3 C315 1.30(2) . ? N3 C311 1.41(2) . ? N4 C411 1.30(2) . ? N4 C415 1.31(2) . ? N5 C511 1.27(2) . ? N5 C515 1.34(2) . ? N6 C615 1.31(2) . ? N6 C611 1.35(2) . ? C111 C112 1.3900 . ? C112 C113 1.3900 . ? C113 C114 1.3900 . ? C114 C115 1.3900 . ? C121 C126 1.40(3) . ? C121 C122 1.42(3) . ? C122 C123 1.37(3) . ? C123 C124 1.38(3) . ? C124 C125 1.40(3) . ? C125 C126 1.35(3) . ? C131 C136 1.39(3) . ? C131 C132 1.41(3) . ? C132 C133 1.41(3) . ? C133 C134 1.44(3) . ? C134 C135 1.35(3) . ? C135 C136 1.33(3) . ? C211 C212 1.39(3) . ? C212 C213 1.34(3) . ? C213 C214 1.31(3) . ? C214 C215 1.38(3) . ? C221 C222 1.3900 . ? C221 C226 1.3900 . ? C222 C223 1.3900 . ? C223 C224 1.3900 . ? C224 C225 1.3900 . ? C225 C226 1.3900 . ? C231 C232 1.24(3) . ? C231 C236 1.33(3) . ? C232 C233 1.33(4) . ? C233 C234 1.33(3) . ? C234 C235 1.29(4) . ? C235 C236 1.28(3) . ? C311 C312 1.32(2) . ? C312 C313 1.40(2) . ? C313 C314 1.36(2) . ? C314 C315 1.38(3) . ? C321 C326 1.33(3) . ? C321 C322 1.39(2) . ? C322 C323 1.32(3) . ? C323 C324 1.37(3) . ? C324 C325 1.39(3) . ? C325 C326 1.40(3) . ? C331 C336 1.32(3) . ? C331 C332 1.33(3) . ? C332 C333 1.37(3) . ? C333 C334 1.35(3) . ? C334 C335 1.37(3) . ? C335 C336 1.45(3) . ? C411 C412 1.45(3) . ? C412 C413 1.37(3) . ? C413 C414 1.35(3) . ? C414 C415 1.39(3) . ? C421 C426 1.30(2) . ? C421 C422 1.41(3) . ? C422 C423 1.32(3) . ? C423 C424 1.37(3) . ? C424 C425 1.32(3) . ? C425 C426 1.42(3) . ? C431 C432 1.36(3) . ? C431 C436 1.38(3) . ? C432 C433 1.44(3) . ? C433 C434 1.43(3) . ? C434 C435 1.32(3) . ? C435 C436 1.45(3) . ? C511 C512 1.37(3) . ? C512 C513 1.39(3) . ? C513 C514 1.32(3) . ? C514 C515 1.36(3) . ? C521 C526 1.34(2) . ? C521 C522 1.37(3) . ? C522 C523 1.30(3) . ? C523 C524 1.33(3) . ? C524 C525 1.34(3) . ? C525 C526 1.38(3) . ? C531 C536 1.35(3) . ? C531 C532 1.42(2) . ? C532 C533 1.34(3) . ? C533 C534 1.40(3) . ? C534 C535 1.44(3) . ? C535 C536 1.38(3) . ? C611 C612 1.38(3) . ? C612 C613 1.43(3) . ? C613 C614 1.31(3) . ? C614 C615 1.32(3) . ? C621 C626 1.40(3) . ? C621 C622 1.44(3) . ? C622 C623 1.30(3) . ? C623 C624 1.49(3) . ? C624 C625 1.357(18) . ? C625 C626 1.385(17) . ? C631 C636 1.36(3) . ? C631 C632 1.39(3) . ? C632 C633 1.41(3) . ? C633 C634 1.29(3) . ? C634 C635 1.41(3) . ? C635 C636 1.41(3) . ? B1 F14 1.33(3) . ? B1 F12 1.37(3) . ? B1 F11 1.41(3) . ? B1 F13 1.43(3) . ? B2 F23 1.35(3) . ? B2 F21 1.40(3) . ? B2 F22 1.41(3) . ? B2 F24 1.42(3) . ? B3 F33 1.13(5) . ? B3 F32' 1.21(4) . ? B3 F31' 1.33(4) . ? B3 F32 1.39(5) . ? B3 F34 1.41(4) . ? B3 F33' 1.46(4) . ? B3 F31 1.50(5) . ? B4 F42' 1.23(3) . ? B4 F43 1.341(16) . ? B4 F44 1.357(16) . ? B4 F41 1.379(16) . ? B4 F42 1.411(16) . ? B4 F44' 1.45(3) . ? B4 F43' 1.46(3) . ? F31 F31' 0.82(6) . ? F31 F33' 1.78(6) . ? F31' F32 1.50(5) . ? F32 F32' 1.36(5) . ? F32' F33 1.26(4) . ? F33 F33' 1.08(4) . ? F42 F42' 0.64(5) . ? F42' F44 1.67(4) . ? F44 F44' 0.90(4) . ? N1S C1S 1.08(3) . ? C1S C2S 1.47(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Au1 S1 177.02(19) . . ? P1 Au1 Ag1 86.76(13) . . ? S1 Au1 Ag1 90.35(11) . . ? P1 Au1 Au4 103.23(14) . . ? S1 Au1 Au4 79.71(12) . . ? Ag1 Au1 Au4 154.61(5) . . ? P1 Au1 Au2 129.73(14) . . ? S1 Au1 Au2 48.64(12) . . ? Ag1 Au1 Au2 57.21(4) . . ? Au4 Au1 Au2 99.91(3) . . ? P1 Au1 Au3 129.83(14) . . ? S1 Au1 Au3 47.54(13) . . ? Ag1 Au1 Au3 57.56(3) . . ? Au4 Au1 Au3 124.35(3) . . ? Au2 Au1 Au3 61.17(3) . . ? P2 Au2 S1 177.4(2) . . ? P2 Au2 Ag1 85.91(19) . . ? S1 Au2 Ag1 91.73(14) . . ? P2 Au2 Au1 129.92(18) . . ? S1 Au2 Au1 49.09(13) . . ? Ag1 Au2 Au1 58.54(4) . . ? P2 Au2 Au3 130.57(18) . . ? S1 Au2 Au3 46.93(13) . . ? Ag1 Au2 Au3 57.48(4) . . ? Au1 Au2 Au3 59.88(3) . . ? P3 Au3 S1 174.82(19) . . ? P3 Au3 Ag1 86.08(13) . . ? S1 Au3 Ag1 91.43(12) . . ? P3 Au3 Au1 132.41(13) . . ? S1 Au3 Au1 48.67(12) . . ? Ag1 Au3 Au1 57.88(4) . . ? P3 Au3 Au2 127.56(14) . . ? S1 Au3 Au2 47.59(12) . . ? Ag1 Au3 Au2 56.51(4) . . ? Au1 Au3 Au2 58.95(3) . . ? P4 Au4 S2 173.43(18) . . ? P4 Au4 Ag2 84.47(14) . . ? S2 Au4 Ag2 90.01(12) . . ? P4 Au4 Au1 103.35(14) . . ? S2 Au4 Au1 83.18(12) . . ? Ag2 Au4 Au1 152.08(4) . . ? P4 Au4 Au6 125.29(14) . . ? S2 Au4 Au6 48.28(12) . . ? Ag2 Au4 Au6 57.93(3) . . ? Au1 Au4 Au6 128.89(3) . . ? P4 Au4 Au5 131.16(13) . . ? S2 Au4 Au5 46.69(12) . . ? Ag2 Au4 Au5 56.71(3) . . ? Au1 Au4 Au5 100.80(3) . . ? Au6 Au4 Au5 60.15(2) . . ? P5 Au5 S2 176.87(17) . . ? P5 Au5 Ag2 86.03(13) . . ? S2 Au5 Ag2 91.24(12) . . ? P5 Au5 Au6 129.60(13) . . ? S2 Au5 Au6 47.33(12) . . ? Ag2 Au5 Au6 57.36(4) . . ? P5 Au5 Au4 131.18(14) . . ? S2 Au5 Au4 47.71(12) . . ? Ag2 Au5 Au4 57.27(4) . . ? Au6 Au5 Au4 58.16(2) . . ? P6 Au6 S2 179.2(2) . . ? P6 Au6 Ag2 88.37(12) . . ? S2 Au6 Ag2 91.49(11) . . ? P6 Au6 Au4 129.76(13) . . ? S2 Au6 Au4 49.61(12) . . ? Ag2 Au6 Au4 58.61(4) . . ? P6 Au6 Au5 132.81(13) . . ? S2 Au6 Au5 47.57(12) . . ? Ag2 Au6 Au5 57.45(3) . . ? Au4 Au6 Au5 61.69(3) . . ? N1 Ag1 N3 102.8(5) . . ? N1 Ag1 N2 101.0(5) . . ? N3 Ag1 N2 97.5(5) . . ? N1 Ag1 Au2 109.3(4) . . ? N3 Ag1 Au2 147.3(3) . . ? N2 Ag1 Au2 82.7(4) . . ? N1 Ag1 Au3 145.5(3) . . ? N3 Ag1 Au3 84.0(3) . . ? N2 Ag1 Au3 111.7(3) . . ? Au2 Ag1 Au3 66.02(4) . . ? N1 Ag1 Au1 82.4(3) . . ? N3 Ag1 Au1 115.2(3) . . ? N2 Ag1 Au1 145.6(4) . . ? Au2 Ag1 Au1 64.25(4) . . ? Au3 Ag1 Au1 64.56(3) . . ? N4 Ag2 N6 100.8(5) . . ? N4 Ag2 N5 106.5(5) . . ? N6 Ag2 N5 100.2(5) . . ? N4 Ag2 Au6 145.0(4) . . ? N6 Ag2 Au6 81.7(3) . . ? N5 Ag2 Au6 107.3(4) . . ? N4 Ag2 Au5 112.1(3) . . ? N6 Ag2 Au5 145.3(4) . . ? N5 Ag2 Au5 81.1(4) . . ? Au6 Ag2 Au5 65.19(3) . . ? N4 Ag2 Au4 83.2(4) . . ? N6 Ag2 Au4 109.1(3) . . ? N5 Ag2 Au4 146.8(4) . . ? Au6 Ag2 Au4 63.46(4) . . ? Au5 Ag2 Au4 66.03(4) . . ? C111 P1 C121 102.7(8) . . ? C111 P1 C131 106.3(8) . . ? C121 P1 C131 108.8(10) . . ? C111 P1 Au1 110.6(5) . . ? C121 P1 Au1 114.2(7) . . ? C131 P1 Au1 113.4(7) . . ? C221 P2 C211 107.9(9) . . ? C221 P2 C231 104.8(11) . . ? C211 P2 C231 104.8(10) . . ? C221 P2 Au2 112.7(6) . . ? C211 P2 Au2 112.2(6) . . ? C231 P2 Au2 113.8(8) . . ? C321 P3 C331 109.4(9) . . ? C321 P3 C311 105.5(9) . . ? C331 P3 C311 105.6(8) . . ? C321 P3 Au3 113.8(7) . . ? C331 P3 Au3 109.1(6) . . ? C311 P3 Au3 112.9(6) . . ? C421 P4 C431 104.2(10) . . ? C421 P4 C411 104.5(8) . . ? C431 P4 C411 109.2(9) . . ? C421 P4 Au4 113.7(7) . . ? C431 P4 Au4 116.2(7) . . ? C411 P4 Au4 108.4(6) . . ? C521 P5 C511 104.6(8) . . ? C521 P5 C531 108.0(8) . . ? C511 P5 C531 107.4(9) . . ? C521 P5 Au5 113.5(6) . . ? C511 P5 Au5 109.4(6) . . ? C531 P5 Au5 113.4(6) . . ? C611 P6 C631 104.8(9) . . ? C611 P6 C621 101.5(9) . . ? C631 P6 C621 109.9(10) . . ? C611 P6 Au6 113.0(7) . . ? C631 P6 Au6 112.1(7) . . ? C621 P6 Au6 114.7(7) . . ? Au3 S1 Au2 85.48(15) . . ? Au3 S1 Au1 83.78(17) . . ? Au2 S1 Au1 82.27(14) . . ? Au6 S2 Au5 85.10(15) . . ? Au6 S2 Au4 82.11(14) . . ? Au5 S2 Au4 85.60(14) . . ? C111 N1 C115 120.0 . . ? C111 N1 Ag1 127.0(6) . . ? C115 N1 Ag1 113.0(6) . . ? C215 N2 C211 119.3(17) . . ? C215 N2 Ag1 115.3(14) . . ? C211 N2 Ag1 125.2(13) . . ? C315 N3 C311 117.3(17) . . ? C315 N3 Ag1 115.4(12) . . ? C311 N3 Ag1 126.9(11) . . ? C411 N4 C415 118.9(17) . . ? C411 N4 Ag2 125.0(12) . . ? C415 N4 Ag2 115.8(14) . . ? C511 N5 C515 116.9(18) . . ? C511 N5 Ag2 127.4(13) . . ? C515 N5 Ag2 115.6(13) . . ? C615 N6 C611 114.6(17) . . ? C615 N6 Ag2 117.2(14) . . ? C611 N6 Ag2 128.2(12) . . ? C112 C111 N1 120.0 . . ? C112 C111 P1 123.5(7) . . ? N1 C111 P1 116.3(7) . . ? C111 C112 C113 120.0 . . ? C114 C113 C112 120.0 . . ? C113 C114 C115 120.0 . . ? C114 C115 N1 120.0 . . ? C126 C121 C122 119(2) . . ? C126 C121 P1 119.9(17) . . ? C122 C121 P1 121.0(16) . . ? C123 C122 C121 122(2) . . ? C122 C123 C124 117(2) . . ? C123 C124 C125 121(2) . . ? C126 C125 C124 122(2) . . ? C125 C126 C121 118(2) . . ? C136 C131 C132 121(2) . . ? C136 C131 P1 121.2(17) . . ? C132 C131 P1 117.9(17) . . ? C131 C132 C133 120(2) . . ? C132 C133 C134 116(2) . . ? C135 C134 C133 122(2) . . ? C136 C135 C134 121(2) . . ? C135 C136 C131 120(2) . . ? N2 C211 C212 116(2) . . ? N2 C211 P2 114.5(15) . . ? C212 C211 P2 129.0(18) . . ? C213 C212 C211 122(2) . . ? C214 C213 C212 121(2) . . ? C213 C214 C215 116(2) . . ? N2 C215 C214 125(2) . . ? C222 C221 C226 120.0 . . ? C222 C221 P2 122.5(12) . . ? C226 C221 P2 117.4(12) . . ? C223 C222 C221 120.0 . . ? C222 C223 C224 120.0 . . ? C223 C224 C225 120.0 . . ? C226 C225 C224 120.0 . . ? C225 C226 C221 120.0 . . ? C232 C231 C236 125(2) . . ? C232 C231 P2 116.6(19) . . ? C236 C231 P2 118.4(17) . . ? C231 C232 C233 118(3) . . ? C234 C233 C232 116(3) . . ? C235 C234 C233 125(4) . . ? C236 C235 C234 117(3) . . ? C235 C236 C231 119(3) . . ? C312 C311 N3 120.4(16) . . ? C312 C311 P3 126.6(14) . . ? N3 C311 P3 113.0(13) . . ? C311 C312 C313 120.8(18) . . ? C314 C313 C312 119(2) . . ? C313 C314 C315 118.1(18) . . ? N3 C315 C314 124.3(18) . . ? C326 C321 C322 116(2) . . ? C326 C321 P3 124.4(16) . . ? C322 C321 P3 119.6(16) . . ? C323 C322 C321 121(2) . . ? C322 C323 C324 121(2) . . ? C323 C324 C325 122(2) . . ? C324 C325 C326 113(2) . . ? C321 C326 C325 126(2) . . ? C336 C331 C332 119(2) . . ? C336 C331 P3 120.0(16) . . ? C332 C331 P3 120.9(15) . . ? C331 C332 C333 123(2) . . ? C334 C333 C332 122(2) . . ? C333 C334 C335 116(2) . . ? C334 C335 C336 121(2) . . ? C331 C336 C335 119(2) . . ? N4 C411 C412 123.5(18) . . ? N4 C411 P4 117.6(14) . . ? C412 C411 P4 118.9(16) . . ? C413 C412 C411 115(2) . . ? C414 C413 C412 121(2) . . ? C413 C414 C415 119.1(18) . . ? N4 C415 C414 122(2) . . ? C426 C421 C422 116.9(17) . . ? C426 C421 P4 124.3(15) . . ? C422 C421 P4 118.7(14) . . ? C423 C422 C421 123(2) . . ? C422 C423 C424 119.2(19) . . ? C425 C424 C423 117(2) . . ? C424 C425 C426 124(2) . . ? C421 C426 C425 118.1(18) . . ? C432 C431 C436 124(2) . . ? C432 C431 P4 116.5(19) . . ? C436 C431 P4 119.3(18) . . ? C431 C432 C433 117(2) . . ? C434 C433 C432 117(2) . . ? C435 C434 C433 125(3) . . ? C434 C435 C436 117(3) . . ? C431 C436 C435 119(2) . . ? N5 C511 C512 121.1(18) . . ? N5 C511 P5 116.1(15) . . ? C512 C511 P5 122.7(15) . . ? C511 C512 C513 122(2) . . ? C514 C513 C512 115(2) . . ? C513 C514 C515 120(2) . . ? N5 C515 C514 124(2) . . ? C526 C521 C522 120.5(19) . . ? C526 C521 P5 119.7(16) . . ? C522 C521 P5 119.7(14) . . ? C523 C522 C521 121(2) . . ? C522 C523 C524 122(2) . . ? C523 C524 C525 118(2) . . ? C524 C525 C526 123(2) . . ? C521 C526 C525 116(2) . . ? C536 C531 C532 121.6(18) . . ? C536 C531 P5 121.7(14) . . ? C532 C531 P5 116.7(16) . . ? C533 C532 C531 118(2) . . ? C532 C533 C534 123(2) . . ? C533 C534 C535 118(2) . . ? C536 C535 C534 119(2) . . ? C531 C536 C535 120.7(19) . . ? N6 C611 C612 120.0(18) . . ? N6 C611 P6 115.9(14) . . ? C612 C611 P6 124.1(17) . . ? C611 C612 C613 120.6(19) . . ? C614 C613 C612 116.7(19) . . ? C613 C614 C615 118(2) . . ? N6 C615 C614 130(2) . . ? C626 C621 C622 120(2) . . ? C626 C621 P6 118.1(16) . . ? C622 C621 P6 121.5(16) . . ? C623 C622 C621 123(3) . . ? C622 C623 C624 114(3) . . ? C625 C624 C623 128(2) . . ? C624 C625 C626 114(2) . . ? C625 C626 C621 121(2) . . ? C636 C631 C632 122.3(19) . . ? C636 C631 P6 118.4(17) . . ? C632 C631 P6 119.1(16) . . ? C631 C632 C633 117(2) . . ? C634 C633 C632 123(2) . . ? C633 C634 C635 119(2) . . ? C636 C635 C634 122(2) . . ? C631 C636 C635 117(2) . . ? F14 B1 F12 112(2) . . ? F14 B1 F11 110(2) . . ? F12 B1 F11 108(2) . . ? F14 B1 F13 109(2) . . ? F12 B1 F13 111(2) . . ? F11 B1 F13 106(2) . . ? F23 B2 F21 111(2) . . ? F23 B2 F22 111(2) . . ? F21 B2 F22 107(2) . . ? F23 B2 F24 112(2) . . ? F21 B2 F24 109(2) . . ? F22 B2 F24 106(2) . . ? F33 B3 F32' 65(3) . . ? F33 B3 F31' 130(5) . . ? F32' B3 F31' 122(3) . . ? F33 B3 F32 123(4) . . ? F32' B3 F32 63(3) . . ? F31' B3 F32 67(3) . . ? F33 B3 F34 118(3) . . ? F32' B3 F34 112(3) . . ? F31' B3 F34 105(3) . . ? F32 B3 F34 101(3) . . ? F33 B3 F33' 47(3) . . ? F32' B3 F33' 113(3) . . ? F31' B3 F33' 104(3) . . ? F32 B3 F33' 160(4) . . ? F34 B3 F33' 99(3) . . ? F33 B3 F31 113(4) . . ? F32' B3 F31 149(4) . . ? F31' B3 F31 33(3) . . ? F32 B3 F31 100(3) . . ? F34 B3 F31 97(3) . . ? F33' B3 F31 74(3) . . ? F42' B4 F43 119(3) . . ? F42' B4 F44 80(2) . . ? F43 B4 F44 111.5(14) . . ? F42' B4 F41 120(2) . . ? F43 B4 F41 111.4(14) . . ? F44 B4 F41 109.9(13) . . ? F42' B4 F42 27(2) . . ? F43 B4 F42 108.6(13) . . ? F44 B4 F42 107.2(13) . . ? F41 B4 F42 108.0(12) . . ? F42' B4 F44' 113.3(19) . . ? F43 B4 F44' 80.5(19) . . ? F44 B4 F44' 37.0(17) . . ? F41 B4 F44' 105.1(17) . . ? F42 B4 F44' 139(2) . . ? F42' B4 F43' 112.4(19) . . ? F43 B4 F43' 19.5(18) . . ? F44 B4 F43' 130(2) . . ? F41 B4 F43' 104.2(16) . . ? F42 B4 F43' 95.0(19) . . ? F44' B4 F43' 99.9(17) . . ? F31' F31 B3 62(3) . . ? F31' F31 F33' 110(3) . . ? B3 F31 F33' 51.9(18) . . ? F31 F31' B3 85(3) . . ? F31 F31' F32 143(3) . . ? B3 F31' F32 58(2) . . ? F32' F32 B3 52.2(19) . . ? F32' F32 F31' 101(2) . . ? B3 F32 F31' 55(2) . . ? B3 F32' F33 54(2) . . ? B3 F32' F32 65(3) . . ? F33 F32' F32 115(3) . . ? F33' F33 B3 82(3) . . ? F33' F33 F32' 143(3) . . ? B3 F33 F32' 61(3) . . ? F33 F33' B3 50(2) . . ? F33 F33' F31 98(3) . . ? B3 F33' F31 54(2) . . ? F42' F42 B4 60(2) . . ? F42 F42' B4 93(3) . . ? F42 F42' F44 146(3) . . ? B4 F42' F44 53.1(17) . . ? F44' F44 B4 77.2(18) . . ? F44' F44 F42' 118(3) . . ? B4 F44 F42' 46.4(13) . . ? F44 F44' B4 65.8(18) . . ? N1S C1S C2S 180.000(1) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.660 _refine_diff_density_min -1.620 _refine_diff_density_rms 0.217 #======================================END data_3a _database_code_depnum_ccdc_archive 'CCDC 881736' #TrackingRef '- mlq1cc.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C99 H86 Ag2 Au6 B4 F16 N12 O2 P6 S2' _chemical_formula_weight 3470.52 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.5234(4) _cell_length_b 14.6396(4) _cell_length_c 28.6409(6) _cell_angle_alpha 75.378(2) _cell_angle_beta 89.089(2) _cell_angle_gamma 67.769(2) _cell_volume 5432.7(2) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow-green _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.122 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3268 _exptl_absorpt_coefficient_mu 8.629 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1472 _exptl_absorpt_correction_T_max 0.6255 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Gemini S Ultra' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 52226 _diffrn_reflns_av_R_equivalents 0.0499 _diffrn_reflns_av_sigmaI/netI 0.0813 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.80 _diffrn_reflns_theta_max 25.00 _reflns_number_total 19117 _reflns_number_gt 13459 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. DFIX restraints are employed to define the disordered BF4- anions and acetone molecules. ; _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^)+(0.0418P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19117 _refine_ls_number_parameters 1299 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.0589 _refine_ls_R_factor_gt 0.0356 _refine_ls_wR_factor_ref 0.0851 _refine_ls_wR_factor_gt 0.0777 _refine_ls_goodness_of_fit_ref 0.930 _refine_ls_restrained_S_all 0.935 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.38360(3) 0.55765(2) 0.212458(11) 0.02129(9) Uani 1 1 d . . . Au2 Au 0.43660(3) 0.60238(2) 0.108165(11) 0.02257(9) Uani 1 1 d . . . Au3 Au 0.50978(3) 0.69593(2) 0.180712(12) 0.02350(9) Uani 1 1 d . . . Au4 Au 0.49261(3) 0.42851(2) 0.404176(11) 0.02270(9) Uani 1 1 d . . . Au5 Au 0.62411(3) 0.51515(3) 0.325553(13) 0.02762(9) Uani 1 1 d . . . Au6 Au 0.49086(3) 0.40921(2) 0.300612(11) 0.02283(9) Uani 1 1 d . . . Ag1 Ag 0.30152(5) 0.76276(5) 0.14651(2) 0.02495(16) Uani 1 1 d . . . Ag2 Ag 0.66963(6) 0.30156(5) 0.36743(2) 0.02715(17) Uani 1 1 d . . . P1 P 0.22720(19) 0.59444(17) 0.23722(8) 0.0225(5) Uani 1 1 d . . . P2 P 0.33280(19) 0.68465(17) 0.03922(8) 0.0248(6) Uani 1 1 d . . . P3 P 0.4752(2) 0.86068(17) 0.18030(8) 0.0255(6) Uani 1 1 d . . . P4 P 0.5395(2) 0.30450(17) 0.47502(8) 0.0255(6) Uani 1 1 d . . . P5 P 0.7913(2) 0.4762(2) 0.32597(9) 0.0334(6) Uani 1 1 d . . . P6 P 0.5370(2) 0.26335(18) 0.27608(8) 0.0288(6) Uani 1 1 d . . . S1 S 0.53898(18) 0.52880(16) 0.18088(7) 0.0223(5) Uani 1 1 d . . . S2 S 0.45489(18) 0.55328(16) 0.33100(7) 0.0229(5) Uani 1 1 d . . . N11 N 0.2071(6) 0.7925(5) 0.2119(2) 0.0274(19) Uani 1 1 d . . . N12 N 0.1214(7) 0.7480(6) 0.2802(3) 0.041(2) Uani 1 1 d . . . N21 N 0.1806(6) 0.7710(6) 0.0896(3) 0.0305(19) Uani 1 1 d . . . N22 N 0.1377(6) 0.7194(7) 0.0233(3) 0.040(2) Uani 1 1 d . . . N31 N 0.3158(6) 0.9221(5) 0.1147(2) 0.0256(18) Uani 1 1 d . . . N32 N 0.3967(6) 1.0377(6) 0.1087(3) 0.0320(19) Uani 1 1 d . . . N41 N 0.6505(6) 0.1692(5) 0.4279(2) 0.031(2) Uani 1 1 d . . . N42 N 0.5725(7) 0.1028(6) 0.4939(3) 0.040(2) Uani 1 1 d . . . N51 N 0.8111(6) 0.3121(6) 0.4006(3) 0.035(2) Uani 1 1 d . . . N52 N 0.9281(8) 0.3870(7) 0.4039(3) 0.055(3) Uani 1 1 d . . . N61 N 0.7277(6) 0.2189(6) 0.3052(3) 0.0310(19) Uani 1 1 d . . . N62 N 0.7034(8) 0.1829(8) 0.2312(3) 0.055(3) Uani 1 1 d . . . C111 C 0.1786(7) 0.7267(6) 0.2440(3) 0.023(2) Uani 1 1 d . . . C112 C 0.0945(9) 0.8420(8) 0.2850(4) 0.044(3) Uani 1 1 d . . . H11A H 0.0545 0.8598 0.3104 0.053 Uiso 1 1 calc R . . C113 C 0.1217(8) 0.9140(7) 0.2554(3) 0.035(2) Uani 1 1 d . . . H11B H 0.1046 0.9799 0.2605 0.042 Uiso 1 1 calc R . . C114 C 0.1748(8) 0.8875(7) 0.2177(3) 0.037(3) Uani 1 1 d . . . H11C H 0.1895 0.9384 0.1947 0.044 Uiso 1 1 calc R . . C121 C 0.1414(8) 0.5900(6) 0.1947(3) 0.028(2) Uani 1 1 d . . . C122 C 0.1782(7) 0.5417(7) 0.1583(3) 0.033(2) Uani 1 1 d . . . H12A H 0.2474 0.5199 0.1536 0.039 Uiso 1 1 calc R . . C123 C 0.1152(10) 0.5254(8) 0.1290(4) 0.050(3) Uani 1 1 d . . . H12B H 0.1406 0.4926 0.1042 0.060 Uiso 1 1 calc R . . C124 C 0.0147(8) 0.5571(8) 0.1358(4) 0.042(3) Uani 1 1 d . . . H12C H -0.0286 0.5454 0.1157 0.051 Uiso 1 1 calc R . . C125 C -0.0238(9) 0.6054(8) 0.1713(4) 0.047(3) Uani 1 1 d . . . H12D H -0.0930 0.6272 0.1758 0.057 Uiso 1 1 calc R . . C126 C 0.0413(7) 0.6214(7) 0.2005(3) 0.028(2) Uani 1 1 d . . . H12E H 0.0156 0.6550 0.2250 0.034 Uiso 1 1 calc R . . C131 C 0.2142(7) 0.5116(7) 0.2931(3) 0.030(2) Uani 1 1 d . . . C132 C 0.2297(8) 0.5254(7) 0.3393(3) 0.034(2) Uani 1 1 d . . . H13A H 0.2441 0.5826 0.3411 0.041 Uiso 1 1 calc R . . C133 C 0.2244(7) 0.4590(7) 0.3809(3) 0.035(2) Uani 1 1 d . . . H13B H 0.2334 0.4704 0.4114 0.042 Uiso 1 1 calc R . . C134 C 0.2056(8) 0.3731(8) 0.3783(4) 0.044(3) Uani 1 1 d . . . H13C H 0.2027 0.3251 0.4070 0.053 Uiso 1 1 calc R . . C135 C 0.1913(8) 0.3587(7) 0.3327(4) 0.041(3) Uani 1 1 d . . . H13D H 0.1792 0.3002 0.3310 0.049 Uiso 1 1 calc R . . C136 C 0.1942(7) 0.4267(7) 0.2910(3) 0.031(2) Uani 1 1 d . . . H13E H 0.1828 0.4163 0.2605 0.038 Uiso 1 1 calc R . . C211 C 0.2009(7) 0.7295(6) 0.0520(3) 0.027(2) Uani 1 1 d . . . C212 C 0.0419(9) 0.7560(9) 0.0339(4) 0.054(3) Uani 1 1 d . . . H21A H -0.0078 0.7508 0.0148 0.064 Uiso 1 1 calc R . . C213 C 0.0145(9) 0.7993(8) 0.0705(4) 0.050(3) Uani 1 1 d . . . H21B H -0.0538 0.8246 0.0767 0.060 Uiso 1 1 calc R . . C214 C 0.0833(9) 0.8072(7) 0.0986(4) 0.040(3) Uani 1 1 d . . . H21C H 0.0637 0.8380 0.1246 0.048 Uiso 1 1 calc R . . C221 C 0.3389(9) 0.6113(7) -0.0028(3) 0.038(3) Uani 1 1 d . . . C222 C 0.3313(9) 0.6507(8) -0.0530(3) 0.043(3) Uani 1 1 d . . . H22A H 0.3268 0.7187 -0.0664 0.051 Uiso 1 1 calc R . . C223 C 0.3305(9) 0.5899(9) -0.0835(4) 0.048(3) Uani 1 1 d . . . H22B H 0.3237 0.6169 -0.1177 0.057 Uiso 1 1 calc R . . C224 C 0.3394(10) 0.4921(8) -0.0640(4) 0.051(3) Uani 1 1 d . . . H22C H 0.3383 0.4516 -0.0850 0.061 Uiso 1 1 calc R . . C225 C 0.3497(10) 0.4500(9) -0.0152(4) 0.058(4) Uani 1 1 d . . . H22D H 0.3563 0.3812 -0.0021 0.069 Uiso 1 1 calc R . . C226 C 0.3504(10) 0.5123(8) 0.0155(4) 0.052(3) Uani 1 1 d . . . H22E H 0.3591 0.4840 0.0496 0.062 Uiso 1 1 calc R . . C231 C 0.3482(7) 0.8009(6) 0.0082(3) 0.0201(19) Uani 1 1 d . . . C232 C 0.4338(9) 0.8141(7) 0.0157(3) 0.038(3) Uani 1 1 d . . . H23A H 0.4858 0.7615 0.0382 0.046 Uiso 1 1 calc R . . C233 C 0.4475(8) 0.9009(8) -0.0082(3) 0.041(3) Uani 1 1 d . . . H23B H 0.5088 0.9074 -0.0027 0.049 Uiso 1 1 calc R . . C234 C 0.3727(9) 0.9788(8) -0.0403(4) 0.044(3) Uani 1 1 d . . . H23C H 0.3817 1.0394 -0.0569 0.052 Uiso 1 1 calc R . . C235 C 0.2835(8) 0.9677(8) -0.0482(3) 0.042(3) Uani 1 1 d . . . H23D H 0.2312 1.0214 -0.0702 0.051 Uiso 1 1 calc R . . C236 C 0.2701(8) 0.8785(7) -0.0243(3) 0.036(3) Uani 1 1 d . . . H23E H 0.2096 0.8705 -0.0299 0.044 Uiso 1 1 calc R . . C311 C 0.3866(7) 0.9508(6) 0.1280(3) 0.025(2) Uani 1 1 d . . . C312 C 0.2506(7) 0.9877(7) 0.0775(3) 0.030(2) Uani 1 1 d . . . H31A H 0.1992 0.9705 0.0668 0.036 Uiso 1 1 calc R . . C313 C 0.2563(8) 1.0777(7) 0.0547(3) 0.041(3) Uani 1 1 d . . . H31B H 0.2100 1.1239 0.0281 0.049 Uiso 1 1 calc R . . C314 C 0.3323(8) 1.1012(7) 0.0713(3) 0.039(3) Uani 1 1 d . . . H31C H 0.3381 1.1640 0.0554 0.047 Uiso 1 1 calc R . . C321 C 0.5820(7) 0.8959(7) 0.1776(3) 0.025(2) Uani 1 1 d . . . C322 C 0.6717(8) 0.8310(7) 0.1670(3) 0.035(3) Uani 1 1 d . . . H32A H 0.6772 0.7686 0.1606 0.042 Uiso 1 1 calc R . . C323 C 0.7513(9) 0.8565(8) 0.1658(3) 0.042(3) Uani 1 1 d . . . H32B H 0.8138 0.8111 0.1592 0.051 Uiso 1 1 calc R . . C324 C 0.7439(9) 0.9467(9) 0.1738(4) 0.044(3) Uani 1 1 d . . . H32C H 0.8014 0.9630 0.1720 0.053 Uiso 1 1 calc R . . C325 C 0.6591(10) 1.0132(8) 0.1843(4) 0.046(3) Uani 1 1 d . . . H32D H 0.6554 1.0757 0.1898 0.056 Uiso 1 1 calc R . . C326 C 0.5762(8) 0.9866(7) 0.1867(3) 0.035(2) Uani 1 1 d . . . H32E H 0.5148 1.0312 0.1946 0.042 Uiso 1 1 calc R . . C331 C 0.4091(7) 0.8931(6) 0.2321(3) 0.025(2) Uani 1 1 d . . . C332 C 0.3491(7) 0.9926(7) 0.2313(3) 0.032(2) Uani 1 1 d . . . H33A H 0.3387 1.0462 0.2026 0.039 Uiso 1 1 calc R . . C333 C 0.3032(9) 1.0146(8) 0.2730(4) 0.046(3) Uani 1 1 d . . . H33B H 0.2612 1.0829 0.2724 0.056 Uiso 1 1 calc R . . C334 C 0.3197(8) 0.9360(8) 0.3151(3) 0.041(3) Uani 1 1 d . . . H33C H 0.2902 0.9507 0.3436 0.049 Uiso 1 1 calc R . . C335 C 0.3782(9) 0.8374(8) 0.3155(4) 0.051(3) Uani 1 1 d . . . H33D H 0.3866 0.7836 0.3438 0.061 Uiso 1 1 calc R . . C336 C 0.4267(7) 0.8148(7) 0.2740(3) 0.030(2) Uani 1 1 d . . . H33E H 0.4706 0.7469 0.2750 0.036 Uiso 1 1 calc R . . C411 C 0.5947(7) 0.1764(6) 0.4645(3) 0.025(2) Uani 1 1 d . . . C412 C 0.6186(10) 0.0102(8) 0.4855(4) 0.056(4) Uani 1 1 d . . . H41A H 0.6086 -0.0463 0.5065 0.067 Uiso 1 1 calc R . . C413 C 0.6787(9) -0.0079(7) 0.4491(4) 0.044(3) Uani 1 1 d . . . H41B H 0.7073 -0.0738 0.4435 0.053 Uiso 1 1 calc R . . C414 C 0.6960(9) 0.0756(7) 0.4203(3) 0.043(3) Uani 1 1 d . . . H41C H 0.7399 0.0665 0.3954 0.052 Uiso 1 1 calc R . . C421 C 0.6377(7) 0.3132(7) 0.5096(3) 0.026(2) Uani 1 1 d . . . C422 C 0.6990(8) 0.2285(7) 0.5461(3) 0.039(3) Uani 1 1 d . . . H42A H 0.6892 0.1660 0.5534 0.047 Uiso 1 1 calc R . . C423 C 0.7749(9) 0.2383(8) 0.5714(4) 0.044(3) Uani 1 1 d . . . H42B H 0.8187 0.1811 0.5956 0.053 Uiso 1 1 calc R . . C424 C 0.7866(9) 0.3298(8) 0.5617(4) 0.048(3) Uani 1 1 d . . . H42C H 0.8365 0.3362 0.5802 0.057 Uiso 1 1 calc R . . C425 C 0.7267(9) 0.4126(8) 0.5252(4) 0.042(3) Uani 1 1 d . . . H42D H 0.7366 0.4751 0.5179 0.051 Uiso 1 1 calc R . . C426 C 0.6523(8) 0.4038(7) 0.4996(3) 0.034(3) Uani 1 1 d . . . H42E H 0.6105 0.4608 0.4747 0.041 Uiso 1 1 calc R . . C431 C 0.4428(7) 0.2985(6) 0.5150(3) 0.025(2) Uani 1 1 d . . . C432 C 0.3650(8) 0.2790(7) 0.4989(3) 0.035(2) Uani 1 1 d . . . H43A H 0.3635 0.2681 0.4677 0.042 Uiso 1 1 calc R . . C433 C 0.2898(8) 0.2752(7) 0.5279(4) 0.039(3) Uani 1 1 d . . . H43B H 0.2353 0.2628 0.5169 0.047 Uiso 1 1 calc R . . C434 C 0.2950(8) 0.2893(7) 0.5721(4) 0.038(3) Uani 1 1 d . . . H43C H 0.2443 0.2836 0.5926 0.046 Uiso 1 1 calc R . . C435 C 0.3690(10) 0.3116(8) 0.5893(4) 0.049(3) Uani 1 1 d . . . H43D H 0.3683 0.3240 0.6203 0.058 Uiso 1 1 calc R . . C436 C 0.4445(8) 0.3153(6) 0.5602(3) 0.032(2) Uani 1 1 d . . . H43E H 0.4978 0.3294 0.5712 0.039 Uiso 1 1 calc R . . C511 C 0.8523(8) 0.3823(8) 0.3830(3) 0.037(3) Uani 1 1 d . . . C512 C 0.8533(8) 0.2434(8) 0.4421(4) 0.044(3) Uani 1 1 d . . . H51A H 0.8276 0.1928 0.4561 0.052 Uiso 1 1 calc R . . C513 C 0.9390(9) 0.2460(10) 0.4659(4) 0.056(3) Uani 1 1 d . . . H51B H 0.9710 0.1972 0.4955 0.067 Uiso 1 1 calc R . . C514 C 0.9712(10) 0.3179(10) 0.4453(5) 0.062(4) Uani 1 1 d . . . H51C H 1.0274 0.3205 0.4606 0.074 Uiso 1 1 calc R . . C521 C 0.8185(8) 0.5874(7) 0.3192(3) 0.036(2) Uani 1 1 d . . . C522 C 0.9161(8) 0.5824(9) 0.3279(4) 0.041(3) Uani 1 1 d . . . H52A H 0.9707 0.5183 0.3386 0.049 Uiso 1 1 calc R . . C523 C 0.9299(11) 0.6733(10) 0.3203(4) 0.055(3) Uani 1 1 d . . . H52B H 0.9947 0.6699 0.3280 0.066 Uiso 1 1 calc R . . C524 C 0.8560(10) 0.7672(10) 0.3024(4) 0.048(3) Uani 1 1 d . . . H52C H 0.8692 0.8276 0.2976 0.057 Uiso 1 1 calc R . . C525 C 0.7621(10) 0.7727(8) 0.2917(3) 0.047(3) Uani 1 1 d . . . H52D H 0.7097 0.8372 0.2782 0.056 Uiso 1 1 calc R . . C526 C 0.7438(8) 0.6821(8) 0.3007(3) 0.035(2) Uani 1 1 d . . . H52E H 0.6782 0.6867 0.2937 0.042 Uiso 1 1 calc R . . C531 C 0.8512(9) 0.4164(8) 0.2808(4) 0.045(3) Uani 1 1 d . . . C532 C 0.9494(8) 0.3489(9) 0.2879(4) 0.045(3) Uani 1 1 d . . . H53A H 0.9846 0.3274 0.3190 0.054 Uiso 1 1 calc R . . C533 C 0.9985(10) 0.3113(9) 0.2500(4) 0.059(3) Uani 1 1 d . . . H53B H 1.0664 0.2649 0.2552 0.070 Uiso 1 1 calc R . . C534 C 0.9470(12) 0.3427(9) 0.2053(4) 0.068(4) Uani 1 1 d . . . H53C H 0.9789 0.3151 0.1799 0.082 Uiso 1 1 calc R . . C535 C 0.8540(10) 0.4103(10) 0.1969(4) 0.061(4) Uani 1 1 d . . . H53D H 0.8217 0.4355 0.1651 0.073 Uiso 1 1 calc R . . C536 C 0.8025(10) 0.4455(9) 0.2351(4) 0.058(3) Uani 1 1 d . . . H53E H 0.7338 0.4894 0.2295 0.069 Uiso 1 1 calc R . . C611 C 0.6707(8) 0.2158(7) 0.2696(3) 0.034(2) Uani 1 1 d . . . C612 C 0.8010(12) 0.1479(11) 0.2287(5) 0.074(4) Uani 1 1 d . . . H61A H 0.8268 0.1261 0.2010 0.089 Uiso 1 1 calc R . . C613 C 0.8673(9) 0.1413(9) 0.2643(5) 0.057(3) Uani 1 1 d . . . H61B H 0.9374 0.1122 0.2625 0.068 Uiso 1 1 calc R . . C614 C 0.8275(10) 0.1790(8) 0.3031(4) 0.051(3) Uani 1 1 d . . . H61C H 0.8706 0.1767 0.3284 0.061 Uiso 1 1 calc R . . C621 C 0.5209(7) 0.1585(7) 0.3195(3) 0.027(2) Uani 1 1 d . . . C622 C 0.4527(8) 0.1791(8) 0.3530(3) 0.037(2) Uani 1 1 d . . . H62A H 0.4198 0.2474 0.3553 0.044 Uiso 1 1 calc R . . C623 C 0.4310(9) 0.0996(8) 0.3840(4) 0.045(3) Uani 1 1 d . . . H62B H 0.3824 0.1146 0.4065 0.054 Uiso 1 1 calc R . . C624 C 0.4802(10) 0.0005(9) 0.3816(4) 0.050(3) Uani 1 1 d . . . H62C H 0.4645 -0.0532 0.4016 0.060 Uiso 1 1 calc R . . C625 C 0.5546(10) -0.0207(8) 0.3489(4) 0.056(4) Uani 1 1 d . . . H62D H 0.5927 -0.0894 0.3484 0.067 Uiso 1 1 calc R . . C626 C 0.5717(9) 0.0583(7) 0.3177(3) 0.043(3) Uani 1 1 d . . . H62E H 0.6192 0.0441 0.2946 0.052 Uiso 1 1 calc R . . C631 C 0.4726(9) 0.2720(6) 0.2212(3) 0.035(3) Uani 1 1 d . . . C632 C 0.3875(10) 0.2531(8) 0.2234(4) 0.049(3) Uani 1 1 d . . . H63A H 0.3663 0.2317 0.2543 0.059 Uiso 1 1 calc R . . C633 C 0.3303(11) 0.2637(8) 0.1827(5) 0.071(4) Uani 1 1 d . . . H633 H 0.2705 0.2514 0.1850 0.085 Uiso 1 1 calc R . . C634 C 0.3654(11) 0.2933(8) 0.1378(4) 0.060(4) Uani 1 1 d . . . H63B H 0.3280 0.3014 0.1091 0.072 Uiso 1 1 calc R . . C635 C 0.4511(10) 0.3109(8) 0.1340(4) 0.050(3) Uani 1 1 d . . . H63C H 0.4740 0.3290 0.1031 0.060 Uiso 1 1 calc R . . C636 C 0.5049(9) 0.3022(7) 0.1757(3) 0.040(3) Uani 1 1 d . . . H63D H 0.5635 0.3167 0.1734 0.048 Uiso 1 1 calc R . . B1 B 0.2389(13) 0.2901(10) 0.9375(5) 0.057(4) Uani 1 1 d . . . B2 B 0.0876(12) 0.1272(11) 0.6022(5) 0.054(4) Uani 1 1 d . . . B3' B 0.0980(13) 0.0890(13) 0.3604(6) 0.064(7) Uiso 0.60 1 d PD . . B3 B 0.1801(17) 0.0835(16) 0.4337(8) 0.18(3) Uiso 0.40 1 d PD . . B4 B 0.0352(15) 0.9401(14) 0.8724(7) 0.123(8) Uiso 1 1 d D . . F11 F 0.1959(11) 0.3373(10) 0.9706(5) 0.188(7) Uani 1 1 d . . . F12 F 0.3328(6) 0.2426(6) 0.9558(4) 0.123(4) Uani 1 1 d . . . F13 F 0.2293(7) 0.3562(6) 0.8950(3) 0.100(3) Uani 1 1 d . . . F14 F 0.1959(5) 0.2232(5) 0.9332(2) 0.069(2) Uani 1 1 d . . . F21 F 0.1142(7) 0.1840(7) 0.5620(3) 0.114(3) Uani 1 1 d . . . F22 F 0.0614(8) 0.0617(8) 0.5823(4) 0.124(4) Uani 1 1 d . . . F23 F 0.1621(7) 0.0762(7) 0.6336(3) 0.130(4) Uani 1 1 d . . . F24 F 0.0042(5) 0.1907(5) 0.6181(2) 0.068(2) Uani 1 1 d . . . F31 F 0.2091(7) 0.1542(6) 0.4457(3) 0.025(2) Uiso 0.50 1 d PD . . F31' F 0.0151(9) 0.1491(9) 0.3782(4) 0.065(4) Uiso 0.50 1 d PD . . F32' F 0.0697(11) 0.0531(10) 0.3273(4) 0.080(4) Uiso 0.50 1 d PD . . F32 F 0.2610(12) 0.0153(11) 0.4176(6) 0.099(5) Uiso 0.50 1 d PD . . F33' F 0.1608(7) 0.1434(7) 0.3507(3) 0.070(3) Uiso 0.70 1 d PD . . F33 F 0.1478(19) 0.0237(17) 0.4710(8) 0.116(10) Uiso 0.30 1 d PD . . F34 F 0.1100(14) 0.1394(14) 0.3949(7) 0.146(8) Uiso 0.50 1 d PD . . F34' F 0.1512(11) 0.0020(9) 0.3965(4) 0.084(5) Uiso 0.50 1 d PD . . F41 F 0.0380(8) 1.0257(8) 0.8449(3) 0.124(3) Uiso 1 1 d D . . F42 F 0.0040(11) 0.8966(10) 0.8416(4) 0.167(5) Uiso 1 1 d D . . F43 F 0.1284(12) 0.8655(10) 0.8860(5) 0.179(5) Uiso 1 1 d D . . F44 F -0.0245(13) 0.9472(11) 0.9059(6) 0.211(6) Uiso 1 1 d D . . O1S O 0.8734(9) 0.6736(8) 0.9233(4) 0.024(3) Uiso 0.50 1 d PD . . O1W O 0.8438(8) 0.8384(7) 0.8405(3) 0.083(3) Uiso 1 1 d . . . O2S O 0.876(2) 0.520(2) 0.5073(11) 0.164(11) Uiso 0.50 1 d PD . . C1S C 0.9617(13) 0.6292(15) 0.9382(7) 0.056(6) Uiso 0.50 1 d PD . . C2S C 1.0637(15) 0.6410(16) 0.9278(8) 0.052(4) Uiso 0.50 1 d PD . . C3S C 0.9533(17) 0.5389(15) 0.9804(7) 0.052(4) Uiso 0.50 1 d PD . . C4S C 0.965(2) 0.503(2) 0.5069(8) 0.068(8) Uiso 0.50 1 d PD . . C5S C 0.9979(17) 0.5521(14) 0.4544(6) 0.123(7) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0224(2) 0.02079(18) 0.01924(17) -0.00336(13) 0.00115(14) -0.00799(15) Au2 0.0241(2) 0.02290(19) 0.01915(17) -0.00668(13) 0.00005(14) -0.00659(16) Au3 0.0237(2) 0.02094(18) 0.02630(18) -0.00776(14) 0.00117(15) -0.00809(16) Au4 0.0260(2) 0.01967(18) 0.01960(17) -0.00307(13) 0.00314(15) -0.00713(15) Au5 0.0224(2) 0.0258(2) 0.0349(2) -0.00658(15) 0.00365(16) -0.01066(16) Au6 0.0255(2) 0.01993(18) 0.02091(17) -0.00382(13) -0.00012(15) -0.00735(15) Ag1 0.0262(4) 0.0236(4) 0.0240(3) -0.0068(3) 0.0031(3) -0.0081(3) Ag2 0.0255(4) 0.0242(4) 0.0275(4) -0.0040(3) 0.0022(3) -0.0068(3) P1 0.0204(15) 0.0269(13) 0.0222(12) -0.0063(9) 0.0044(10) -0.0116(11) P2 0.0272(16) 0.0264(13) 0.0198(12) -0.0059(9) -0.0015(10) -0.0095(11) P3 0.0294(16) 0.0232(13) 0.0265(12) -0.0069(10) 0.0033(11) -0.0127(11) P4 0.0342(17) 0.0192(12) 0.0191(11) -0.0024(9) 0.0023(11) -0.0078(11) P5 0.0223(16) 0.0402(16) 0.0422(15) -0.0150(12) 0.0047(12) -0.0144(12) P6 0.0404(18) 0.0233(13) 0.0256(13) -0.0082(10) 0.0022(11) -0.0143(12) S1 0.0202(14) 0.0214(12) 0.0238(11) -0.0077(9) 0.0006(9) -0.0053(10) S2 0.0227(14) 0.0189(11) 0.0239(11) -0.0031(9) 0.0029(10) -0.0062(10) N11 0.038(6) 0.019(4) 0.021(4) -0.005(3) 0.003(4) -0.007(4) N12 0.037(6) 0.042(5) 0.041(5) -0.017(4) 0.017(4) -0.010(4) N21 0.021(5) 0.032(5) 0.039(5) -0.010(4) 0.012(4) -0.010(4) N22 0.018(5) 0.066(6) 0.043(5) -0.019(4) 0.000(4) -0.020(4) N31 0.026(5) 0.021(4) 0.026(4) -0.005(3) 0.000(3) -0.005(3) N32 0.028(5) 0.031(5) 0.033(4) 0.001(3) 0.003(4) -0.014(4) N41 0.043(6) 0.026(4) 0.022(4) -0.010(3) 0.002(4) -0.010(4) N42 0.055(7) 0.025(5) 0.040(5) -0.009(4) 0.011(4) -0.015(4) N51 0.029(6) 0.045(5) 0.029(4) -0.010(4) 0.009(4) -0.013(4) N52 0.046(7) 0.063(7) 0.053(6) -0.009(5) -0.012(5) -0.021(5) N61 0.015(5) 0.031(5) 0.047(5) -0.013(4) 0.013(4) -0.008(4) N62 0.042(7) 0.086(8) 0.064(6) -0.057(6) 0.025(5) -0.030(6) C111 0.011(5) 0.030(5) 0.033(5) -0.012(4) 0.012(4) -0.010(4) C112 0.043(8) 0.050(7) 0.035(6) -0.024(5) 0.010(5) -0.004(6) C113 0.031(7) 0.035(6) 0.040(6) -0.017(5) 0.014(5) -0.010(5) C114 0.046(8) 0.028(6) 0.044(6) -0.014(4) 0.008(5) -0.021(5) C121 0.041(7) 0.019(5) 0.021(5) -0.002(4) -0.005(4) -0.011(4) C122 0.015(6) 0.042(6) 0.042(6) -0.004(5) 0.004(4) -0.015(5) C123 0.077(11) 0.039(6) 0.039(6) -0.015(5) -0.020(6) -0.022(6) C124 0.026(7) 0.048(7) 0.062(7) -0.009(5) -0.010(6) -0.025(6) C125 0.045(8) 0.044(7) 0.043(6) -0.005(5) -0.007(6) -0.010(6) C126 0.010(6) 0.032(5) 0.037(5) -0.007(4) 0.001(4) -0.004(4) C131 0.022(6) 0.031(5) 0.033(5) -0.005(4) 0.003(4) -0.010(4) C132 0.035(7) 0.042(6) 0.027(5) -0.005(4) 0.002(5) -0.020(5) C133 0.020(6) 0.049(7) 0.037(6) -0.005(5) 0.006(4) -0.018(5) C134 0.038(7) 0.037(6) 0.038(6) 0.015(5) 0.002(5) -0.010(5) C135 0.035(7) 0.027(6) 0.052(7) -0.002(5) -0.004(5) -0.008(5) C136 0.030(6) 0.031(5) 0.027(5) -0.001(4) 0.006(4) -0.009(5) C211 0.029(6) 0.021(5) 0.027(5) -0.002(4) -0.005(4) -0.008(4) C212 0.031(8) 0.080(9) 0.055(7) -0.025(7) -0.012(6) -0.022(7) C213 0.019(7) 0.046(7) 0.079(9) -0.004(6) 0.007(6) -0.014(5) C214 0.038(8) 0.041(6) 0.037(6) -0.008(5) 0.007(5) -0.014(5) C221 0.057(8) 0.028(6) 0.026(5) -0.011(4) -0.007(5) -0.009(5) C222 0.057(9) 0.048(7) 0.031(6) -0.014(5) 0.007(5) -0.026(6) C223 0.044(8) 0.078(9) 0.037(6) -0.031(6) 0.014(5) -0.030(7) C224 0.079(10) 0.047(7) 0.046(7) -0.033(6) 0.017(6) -0.034(7) C225 0.087(11) 0.044(7) 0.054(7) -0.025(6) 0.001(7) -0.030(7) C226 0.085(11) 0.041(7) 0.029(6) -0.009(5) 0.002(6) -0.024(6) C231 0.018(6) 0.033(5) 0.016(4) -0.008(4) 0.008(4) -0.016(4) C232 0.057(8) 0.023(5) 0.031(5) -0.006(4) 0.003(5) -0.012(5) C233 0.032(7) 0.053(7) 0.045(6) -0.015(5) 0.018(5) -0.024(6) C234 0.043(8) 0.042(7) 0.045(6) 0.004(5) 0.003(5) -0.025(6) C235 0.039(8) 0.039(6) 0.033(6) 0.003(5) 0.010(5) -0.006(5) C236 0.048(8) 0.034(6) 0.021(5) 0.000(4) 0.003(5) -0.014(5) C311 0.034(7) 0.017(5) 0.020(5) -0.004(4) 0.006(4) -0.008(4) C312 0.027(6) 0.039(6) 0.023(5) -0.003(4) -0.005(4) -0.015(5) C313 0.048(8) 0.026(6) 0.031(6) 0.003(4) -0.008(5) -0.003(5) C314 0.042(8) 0.031(6) 0.035(6) 0.001(4) 0.009(5) -0.012(5) C321 0.028(6) 0.030(5) 0.025(5) -0.007(4) 0.008(4) -0.018(5) C322 0.047(8) 0.025(5) 0.034(5) -0.009(4) 0.002(5) -0.015(5) C323 0.036(8) 0.046(7) 0.045(6) -0.014(5) 0.015(5) -0.016(6) C324 0.032(7) 0.056(8) 0.047(6) -0.004(5) -0.002(5) -0.027(6) C325 0.068(10) 0.040(7) 0.042(6) -0.008(5) -0.001(6) -0.035(7) C326 0.022(6) 0.042(6) 0.051(6) -0.021(5) 0.019(5) -0.017(5) C331 0.024(6) 0.021(5) 0.028(5) -0.003(4) 0.001(4) -0.008(4) C332 0.026(6) 0.032(6) 0.033(5) -0.001(4) 0.002(4) -0.010(5) C333 0.055(9) 0.031(6) 0.051(7) -0.020(5) 0.014(6) -0.008(5) C334 0.045(8) 0.053(7) 0.032(6) -0.017(5) 0.013(5) -0.023(6) C335 0.061(9) 0.051(7) 0.032(6) -0.005(5) 0.002(6) -0.015(6) C336 0.030(6) 0.026(5) 0.028(5) -0.003(4) 0.009(4) -0.009(4) C411 0.036(6) 0.017(5) 0.018(4) 0.000(4) 0.004(4) -0.010(4) C412 0.091(11) 0.023(6) 0.045(7) 0.001(5) 0.017(7) -0.022(6) C413 0.059(9) 0.021(5) 0.046(6) -0.005(5) 0.017(6) -0.012(5) C414 0.055(8) 0.027(6) 0.039(6) -0.008(4) 0.007(5) -0.006(5) C421 0.022(6) 0.034(5) 0.022(5) -0.008(4) 0.003(4) -0.011(4) C422 0.056(8) 0.024(5) 0.028(5) 0.000(4) 0.001(5) -0.009(5) C423 0.041(8) 0.044(7) 0.040(6) 0.001(5) -0.010(5) -0.014(6) C424 0.035(8) 0.060(8) 0.051(7) -0.022(6) -0.004(6) -0.017(6) C425 0.049(8) 0.036(6) 0.051(7) -0.020(5) 0.001(6) -0.021(6) C426 0.045(7) 0.018(5) 0.036(5) -0.009(4) -0.003(5) -0.008(5) C431 0.032(6) 0.013(4) 0.023(5) 0.002(3) -0.001(4) -0.005(4) C432 0.038(7) 0.029(5) 0.038(6) -0.009(4) 0.004(5) -0.012(5) C433 0.031(7) 0.041(6) 0.051(7) -0.010(5) 0.014(5) -0.022(5) C434 0.023(6) 0.045(6) 0.043(6) -0.004(5) 0.018(5) -0.015(5) C435 0.072(10) 0.039(6) 0.034(6) -0.016(5) 0.015(6) -0.016(6) C436 0.049(7) 0.020(5) 0.029(5) -0.005(4) 0.005(5) -0.015(5) C511 0.031(7) 0.047(7) 0.040(6) -0.023(5) 0.005(5) -0.013(5) C512 0.024(7) 0.064(8) 0.044(6) -0.014(5) 0.005(5) -0.018(6) C513 0.049(9) 0.072(9) 0.036(6) -0.021(6) -0.007(6) -0.009(7) C514 0.046(9) 0.074(9) 0.071(9) -0.024(7) -0.008(7) -0.024(7) C521 0.038(7) 0.042(6) 0.028(5) -0.013(4) 0.008(5) -0.014(5) C522 0.017(6) 0.063(8) 0.052(7) -0.021(5) 0.023(5) -0.023(5) C523 0.071(10) 0.071(9) 0.045(7) -0.019(6) 0.008(6) -0.049(8) C524 0.056(9) 0.071(9) 0.038(6) -0.017(6) 0.019(6) -0.047(7) C525 0.071(10) 0.043(7) 0.033(6) -0.006(5) 0.011(6) -0.033(6) C526 0.028(7) 0.061(7) 0.029(5) -0.017(5) 0.018(5) -0.027(6) C531 0.045(8) 0.046(7) 0.053(7) -0.020(5) -0.008(6) -0.024(6) C532 0.016(6) 0.079(8) 0.051(7) -0.033(6) 0.006(5) -0.021(6) C533 0.034(8) 0.069(9) 0.078(9) -0.040(7) 0.002(7) -0.012(6) C534 0.096(13) 0.057(8) 0.053(8) -0.030(6) 0.016(8) -0.020(8) C535 0.052(10) 0.081(10) 0.048(7) -0.026(7) 0.006(7) -0.017(8) C536 0.058(10) 0.053(8) 0.064(8) -0.024(6) -0.007(7) -0.019(7) C611 0.047(8) 0.026(5) 0.037(6) -0.012(4) 0.007(5) -0.021(5) C612 0.075(12) 0.098(11) 0.096(10) -0.074(9) 0.043(9) -0.053(10) C613 0.029(8) 0.065(8) 0.099(10) -0.054(7) 0.028(7) -0.021(6) C614 0.051(9) 0.049(7) 0.058(7) -0.022(6) 0.005(6) -0.019(6) C621 0.031(6) 0.028(5) 0.028(5) -0.006(4) 0.002(4) -0.017(5) C622 0.031(7) 0.038(6) 0.041(6) -0.014(5) 0.004(5) -0.012(5) C623 0.036(8) 0.057(8) 0.040(6) -0.003(5) 0.009(5) -0.024(6) C624 0.078(10) 0.049(7) 0.036(6) 0.003(5) 0.011(6) -0.047(7) C625 0.087(11) 0.037(7) 0.044(7) -0.008(5) 0.006(7) -0.027(7) C626 0.067(9) 0.029(6) 0.037(6) -0.007(4) 0.017(6) -0.023(6) C631 0.058(8) 0.016(5) 0.026(5) -0.005(4) -0.009(5) -0.009(5) C632 0.071(10) 0.035(6) 0.039(6) -0.003(5) -0.017(6) -0.023(6) C633 0.094(12) 0.030(6) 0.080(10) -0.005(6) -0.044(8) -0.019(7) C634 0.094(12) 0.031(6) 0.038(7) -0.012(5) -0.027(7) -0.002(7) C635 0.057(9) 0.049(7) 0.037(6) -0.008(5) 0.001(6) -0.016(6) C636 0.043(8) 0.043(6) 0.035(6) -0.009(5) 0.010(5) -0.019(5) B1 0.069(12) 0.038(8) 0.060(9) -0.009(7) -0.031(8) -0.017(8) B2 0.048(11) 0.062(10) 0.051(9) -0.025(7) 0.012(8) -0.014(8) F11 0.207(15) 0.236(14) 0.248(14) -0.197(13) 0.138(13) -0.143(13) F12 0.056(6) 0.075(6) 0.211(10) 0.040(6) -0.068(6) -0.043(5) F13 0.125(8) 0.076(5) 0.089(6) 0.033(4) -0.049(5) -0.060(5) F14 0.053(5) 0.070(5) 0.086(5) -0.006(4) -0.008(4) -0.036(4) F21 0.105(8) 0.109(7) 0.131(8) -0.023(6) 0.067(7) -0.051(6) F22 0.124(10) 0.132(8) 0.162(9) -0.090(7) 0.026(7) -0.067(7) F23 0.099(8) 0.142(8) 0.096(6) -0.086(6) -0.037(6) 0.051(6) F24 0.052(5) 0.092(5) 0.054(4) -0.023(4) 0.025(4) -0.021(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P1 2.273(2) . ? Au1 S1 2.344(2) . ? Au1 Au6 2.8839(5) . ? Au1 Ag1 2.9163(7) . ? Au1 Au2 3.0438(5) . ? Au1 Au3 3.1792(5) . ? Au2 P2 2.268(2) . ? Au2 S1 2.337(2) . ? Au2 Ag1 2.8837(7) . ? Au2 Au3 3.1513(5) . ? Au3 P3 2.267(2) . ? Au3 S1 2.318(2) . ? Au3 Ag1 2.9045(8) . ? Au4 P4 2.264(2) . ? Au4 S2 2.319(2) . ? Au4 Ag2 2.9081(8) . ? Au4 Au6 3.0511(5) . ? Au4 Au5 3.2528(5) . ? Au5 P5 2.274(3) . ? Au5 S2 2.317(2) . ? Au5 Ag2 2.8671(7) . ? Au5 Au6 3.0878(5) . ? Au6 P6 2.272(2) . ? Au6 S2 2.357(2) . ? Au6 Ag2 2.9028(8) . ? Ag1 N11 2.335(7) . ? Ag1 N21 2.364(8) . ? Ag1 N31 2.368(7) . ? Ag2 N51 2.351(9) . ? Ag2 N41 2.352(7) . ? Ag2 N61 2.371(7) . ? P1 C121 1.786(9) . ? P1 C131 1.804(9) . ? P1 C111 1.854(9) . ? P2 C221 1.785(9) . ? P2 C231 1.803(8) . ? P2 C211 1.839(10) . ? P3 C321 1.805(9) . ? P3 C331 1.820(9) . ? P3 C311 1.849(9) . ? P4 C421 1.811(9) . ? P4 C431 1.811(10) . ? P4 C411 1.841(9) . ? P5 C531 1.776(11) . ? P5 C521 1.781(10) . ? P5 C511 1.826(10) . ? P6 C631 1.795(9) . ? P6 C621 1.805(9) . ? P6 C611 1.822(11) . ? N11 C111 1.338(11) . ? N11 C114 1.343(11) . ? N12 C112 1.324(12) . ? N12 C111 1.342(11) . ? N21 C211 1.341(11) . ? N21 C214 1.355(13) . ? N22 C211 1.314(11) . ? N22 C212 1.349(14) . ? N31 C312 1.335(11) . ? N31 C311 1.341(12) . ? N32 C311 1.315(11) . ? N32 C314 1.326(12) . ? N41 C411 1.314(11) . ? N41 C414 1.350(11) . ? N42 C411 1.331(11) . ? N42 C412 1.347(12) . ? N51 C512 1.324(12) . ? N51 C511 1.365(12) . ? N52 C511 1.293(13) . ? N52 C514 1.326(14) . ? N61 C611 1.343(12) . ? N61 C614 1.349(14) . ? N62 C612 1.320(16) . ? N62 C611 1.322(12) . ? C112 C113 1.357(14) . ? C113 C114 1.366(13) . ? C121 C126 1.371(13) . ? C121 C122 1.395(12) . ? C122 C123 1.374(13) . ? C123 C124 1.381(16) . ? C124 C125 1.374(14) . ? C125 C126 1.391(14) . ? C131 C136 1.395(13) . ? C131 C132 1.422(12) . ? C132 C133 1.356(12) . ? C133 C134 1.404(14) . ? C134 C135 1.403(14) . ? C135 C136 1.362(12) . ? C212 C213 1.337(14) . ? C213 C214 1.350(15) . ? C221 C226 1.356(13) . ? C221 C222 1.397(12) . ? C222 C223 1.399(13) . ? C223 C224 1.355(14) . ? C224 C225 1.362(14) . ? C225 C226 1.420(13) . ? C231 C232 1.357(13) . ? C231 C236 1.403(12) . ? C232 C233 1.368(13) . ? C233 C234 1.375(14) . ? C234 C235 1.394(15) . ? C235 C236 1.396(13) . ? C312 C313 1.348(12) . ? C313 C314 1.396(15) . ? C321 C322 1.374(13) . ? C321 C326 1.388(12) . ? C322 C323 1.342(14) . ? C323 C324 1.361(14) . ? C324 C325 1.334(15) . ? C325 C326 1.394(14) . ? C331 C332 1.380(12) . ? C331 C336 1.384(11) . ? C332 C333 1.408(13) . ? C333 C334 1.392(13) . ? C334 C335 1.367(14) . ? C335 C336 1.417(13) . ? C412 C413 1.363(14) . ? C413 C414 1.398(13) . ? C421 C426 1.379(12) . ? C421 C422 1.401(12) . ? C422 C423 1.400(14) . ? C423 C424 1.372(14) . ? C424 C425 1.382(14) . ? C425 C426 1.380(14) . ? C431 C432 1.378(13) . ? C431 C436 1.379(11) . ? C432 C433 1.371(13) . ? C433 C434 1.341(13) . ? C434 C435 1.366(15) . ? C435 C436 1.376(14) . ? C512 C513 1.445(15) . ? C513 C514 1.313(16) . ? C521 C526 1.375(13) . ? C521 C522 1.413(14) . ? C522 C523 1.383(14) . ? C523 C524 1.360(16) . ? C524 C525 1.370(16) . ? C525 C526 1.410(13) . ? C531 C532 1.376(15) . ? C531 C536 1.383(14) . ? C532 C533 1.403(14) . ? C533 C534 1.373(16) . ? C534 C535 1.319(17) . ? C535 C536 1.411(15) . ? C612 C613 1.374(17) . ? C613 C614 1.385(14) . ? C621 C622 1.371(13) . ? C621 C626 1.384(12) . ? C622 C623 1.411(14) . ? C623 C624 1.374(14) . ? C624 C625 1.415(16) . ? C625 C626 1.373(14) . ? C631 C632 1.362(16) . ? C631 C636 1.399(13) . ? C632 C633 1.384(14) . ? C633 C634 1.401(18) . ? C634 C635 1.362(17) . ? C635 C636 1.389(14) . ? B1 F12 1.318(16) . ? B1 F13 1.322(15) . ? B1 F11 1.324(17) . ? B1 F14 1.374(15) . ? B2 F23 1.272(16) . ? B2 F24 1.372(15) . ? B2 F21 1.384(16) . ? B2 F22 1.396(16) . ? B3' F32' 1.330(15) . ? B3' F31' 1.375(16) . ? B3' F34' 1.381(16) . ? B3' F33' 1.405(15) . ? B3' F34 1.42(2) . ? B3 F31 1.372(18) . ? B3 F34 1.373(18) . ? B3 F32 1.385(19) . ? B3 F33 1.399(18) . ? B3 F34' 1.94(2) . ? B4 F44 1.281(16) . ? B4 F41 1.316(15) . ? B4 F43 1.364(16) . ? B4 F42 1.380(16) . ? F31' F34 1.41(2) . ? F33' F34 1.45(2) . ? O1S C1S 1.223(16) . ? O2S C4S 1.230(18) . ? O2S C5S 1.92(3) 2_766 ? C1S C2S 1.570(17) . ? C1S C3S 1.593(17) . ? C3S C3S 1.62(4) 2_767 ? C4S C4S 1.06(5) 2_766 ? C4S C5S 1.19(3) 2_766 ? C4S C5S 1.643(18) . ? C5S C4S 1.19(3) 2_766 ? C5S O2S 1.92(3) 2_766 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Au1 S1 175.41(8) . . ? P1 Au1 Au6 97.47(6) . . ? S1 Au1 Au6 87.11(5) . . ? P1 Au1 Ag1 85.70(6) . . ? S1 Au1 Ag1 90.26(5) . . ? Au6 Au1 Ag1 153.795(19) . . ? P1 Au1 Au2 126.26(6) . . ? S1 Au1 Au2 49.34(5) . . ? Au6 Au1 Au2 133.116(16) . . ? Ag1 Au1 Au2 57.825(15) . . ? P1 Au1 Au3 131.52(6) . . ? S1 Au1 Au3 46.67(5) . . ? Au6 Au1 Au3 104.616(14) . . ? Ag1 Au1 Au3 56.718(17) . . ? Au2 Au1 Au3 60.801(11) . . ? P2 Au2 S1 175.81(8) . . ? P2 Au2 Ag1 84.89(6) . . ? S1 Au2 Ag1 91.21(5) . . ? P2 Au2 Au1 128.71(7) . . ? S1 Au2 Au1 49.55(6) . . ? Ag1 Au2 Au1 58.869(15) . . ? P2 Au2 Au3 128.89(6) . . ? S1 Au2 Au3 47.15(5) . . ? Ag1 Au2 Au3 57.333(17) . . ? Au1 Au2 Au3 61.724(11) . . ? P3 Au3 S1 177.92(9) . . ? P3 Au3 Ag1 86.92(7) . . ? S1 Au3 Ag1 91.06(6) . . ? P3 Au3 Au2 131.13(6) . . ? S1 Au3 Au2 47.65(5) . . ? Ag1 Au3 Au2 56.697(15) . . ? P3 Au3 Au1 130.78(7) . . ? S1 Au3 Au1 47.35(6) . . ? Ag1 Au3 Au1 57.072(16) . . ? Au2 Au3 Au1 57.475(10) . . ? P4 Au4 S2 176.49(9) . . ? P4 Au4 Ag2 86.99(7) . . ? S2 Au4 Ag2 90.12(6) . . ? P4 Au4 Au6 129.53(6) . . ? S2 Au4 Au6 49.82(5) . . ? Ag2 Au4 Au6 58.243(16) . . ? P4 Au4 Au5 131.07(7) . . ? S2 Au4 Au5 45.42(6) . . ? Ag2 Au4 Au5 55.124(16) . . ? Au6 Au4 Au5 58.554(11) . . ? P5 Au5 S2 175.94(8) . . ? P5 Au5 Ag2 87.78(7) . . ? S2 Au5 Ag2 91.17(5) . . ? P5 Au5 Au6 132.67(6) . . ? S2 Au5 Au6 49.22(5) . . ? Ag2 Au5 Au6 58.207(17) . . ? P5 Au5 Au4 131.29(7) . . ? S2 Au5 Au4 45.45(5) . . ? Ag2 Au5 Au4 56.320(17) . . ? Au6 Au5 Au4 57.457(11) . . ? P6 Au6 S2 175.11(9) . . ? P6 Au6 Au1 99.97(6) . . ? S2 Au6 Au1 84.43(5) . . ? P6 Au6 Ag2 85.63(7) . . ? S2 Au6 Ag2 89.49(6) . . ? Au1 Au6 Ag2 151.18(2) . . ? P6 Au6 Au4 127.67(6) . . ? S2 Au6 Au4 48.72(5) . . ? Au1 Au6 Au4 130.269(15) . . ? Ag2 Au6 Au4 58.412(16) . . ? P6 Au6 Au5 128.44(7) . . ? S2 Au6 Au5 48.10(6) . . ? Au1 Au6 Au5 99.456(14) . . ? Ag2 Au6 Au5 57.086(16) . . ? Au4 Au6 Au5 63.989(12) . . ? N11 Ag1 N21 101.3(3) . . ? N11 Ag1 N31 101.7(2) . . ? N21 Ag1 N31 101.4(2) . . ? N11 Ag1 Au2 142.97(17) . . ? N21 Ag1 Au2 84.75(18) . . ? N31 Ag1 Au2 112.94(18) . . ? N11 Ag1 Au3 107.32(19) . . ? N21 Ag1 Au3 149.43(19) . . ? N31 Ag1 Au3 83.26(19) . . ? Au2 Ag1 Au3 65.969(18) . . ? N11 Ag1 Au1 80.45(17) . . ? N21 Ag1 Au1 109.28(18) . . ? N31 Ag1 Au1 148.25(18) . . ? Au2 Ag1 Au1 63.305(16) . . ? Au3 Ag1 Au1 66.211(18) . . ? N51 Ag2 N41 101.4(3) . . ? N51 Ag2 N61 105.1(3) . . ? N41 Ag2 N61 101.3(2) . . ? N51 Ag2 Au5 81.2(2) . . ? N41 Ag2 Au5 150.26(18) . . ? N61 Ag2 Au5 106.59(18) . . ? N51 Ag2 Au6 145.7(2) . . ? N41 Ag2 Au6 110.1(2) . . ? N61 Ag2 Au6 82.2(2) . . ? Au5 Ag2 Au6 64.707(17) . . ? N51 Ag2 Au4 108.90(19) . . ? N41 Ag2 Au4 82.86(19) . . ? N61 Ag2 Au4 144.2(2) . . ? Au5 Ag2 Au4 68.556(18) . . ? Au6 Ag2 Au4 63.345(18) . . ? C121 P1 C131 103.3(4) . . ? C121 P1 C111 107.0(4) . . ? C131 P1 C111 107.6(4) . . ? C121 P1 Au1 113.0(3) . . ? C131 P1 Au1 116.9(3) . . ? C111 P1 Au1 108.5(3) . . ? C221 P2 C231 109.2(4) . . ? C221 P2 C211 103.7(5) . . ? C231 P2 C211 103.5(4) . . ? C221 P2 Au2 116.4(3) . . ? C231 P2 Au2 111.4(3) . . ? C211 P2 Au2 111.7(3) . . ? C321 P3 C331 108.6(4) . . ? C321 P3 C311 106.2(4) . . ? C331 P3 C311 103.1(4) . . ? C321 P3 Au3 115.1(3) . . ? C331 P3 Au3 111.8(3) . . ? C311 P3 Au3 111.2(3) . . ? C421 P4 C431 107.3(4) . . ? C421 P4 C411 104.6(4) . . ? C431 P4 C411 104.8(4) . . ? C421 P4 Au4 111.0(3) . . ? C431 P4 Au4 117.1(3) . . ? C411 P4 Au4 111.2(3) . . ? C531 P5 C521 107.0(5) . . ? C531 P5 C511 104.2(5) . . ? C521 P5 C511 110.1(5) . . ? C531 P5 Au5 115.5(4) . . ? C521 P5 Au5 111.2(4) . . ? C511 P5 Au5 108.6(4) . . ? C631 P6 C621 103.6(4) . . ? C631 P6 C611 108.7(5) . . ? C621 P6 C611 103.9(4) . . ? C631 P6 Au6 116.4(3) . . ? C621 P6 Au6 113.9(3) . . ? C611 P6 Au6 109.3(3) . . ? Au3 S1 Au2 85.20(7) . . ? Au3 S1 Au1 85.97(7) . . ? Au2 S1 Au1 81.11(7) . . ? Au5 S2 Au4 89.12(8) . . ? Au5 S2 Au6 82.68(7) . . ? Au4 S2 Au6 81.46(7) . . ? C111 N11 C114 115.2(8) . . ? C111 N11 Ag1 127.8(5) . . ? C114 N11 Ag1 117.0(6) . . ? C112 N12 C111 116.1(9) . . ? C211 N21 C214 115.8(9) . . ? C211 N21 Ag1 125.1(6) . . ? C214 N21 Ag1 118.5(6) . . ? C211 N22 C212 114.4(9) . . ? C312 N31 C311 116.5(8) . . ? C312 N31 Ag1 116.6(6) . . ? C311 N31 Ag1 126.8(6) . . ? C311 N32 C314 116.3(9) . . ? C411 N41 C414 117.4(8) . . ? C411 N41 Ag2 128.6(6) . . ? C414 N41 Ag2 113.7(6) . . ? C411 N42 C412 113.8(9) . . ? C512 N51 C511 116.8(9) . . ? C512 N51 Ag2 115.5(7) . . ? C511 N51 Ag2 127.7(6) . . ? C511 N52 C514 118.5(11) . . ? C611 N61 C614 117.2(9) . . ? C611 N61 Ag2 126.1(7) . . ? C614 N61 Ag2 116.4(7) . . ? C612 N62 C611 116.3(10) . . ? N11 C111 N12 125.9(8) . . ? N11 C111 P1 115.1(6) . . ? N12 C111 P1 119.0(7) . . ? N12 C112 C113 122.9(9) . . ? C112 C113 C114 117.0(9) . . ? N11 C114 C113 122.7(9) . . ? C126 C121 C122 118.7(9) . . ? C126 C121 P1 121.6(7) . . ? C122 C121 P1 119.2(8) . . ? C123 C122 C121 120.5(10) . . ? C122 C123 C124 119.6(10) . . ? C125 C124 C123 121.2(10) . . ? C124 C125 C126 118.3(11) . . ? C121 C126 C125 121.7(9) . . ? C136 C131 C132 118.7(8) . . ? C136 C131 P1 118.3(7) . . ? C132 C131 P1 122.8(7) . . ? C133 C132 C131 121.6(9) . . ? C132 C133 C134 119.2(9) . . ? C135 C134 C133 119.3(9) . . ? C136 C135 C134 121.5(10) . . ? C135 C136 C131 119.7(9) . . ? N22 C211 N21 127.6(9) . . ? N22 C211 P2 117.3(7) . . ? N21 C211 P2 115.0(7) . . ? C213 C212 N22 122.3(10) . . ? C212 C213 C214 120.3(11) . . ? C213 C214 N21 119.6(10) . . ? C226 C221 C222 118.9(8) . . ? C226 C221 P2 117.6(7) . . ? C222 C221 P2 123.6(7) . . ? C221 C222 C223 120.0(10) . . ? C224 C223 C222 119.5(10) . . ? C223 C224 C225 122.3(9) . . ? C224 C225 C226 117.9(10) . . ? C221 C226 C225 121.4(10) . . ? C232 C231 C236 119.8(9) . . ? C232 C231 P2 121.1(7) . . ? C236 C231 P2 119.1(7) . . ? C231 C232 C233 121.9(10) . . ? C232 C233 C234 120.1(11) . . ? C233 C234 C235 119.2(10) . . ? C234 C235 C236 120.7(10) . . ? C235 C236 C231 118.4(10) . . ? N32 C311 N31 126.4(8) . . ? N32 C311 P3 117.3(7) . . ? N31 C311 P3 116.2(6) . . ? N31 C312 C313 121.3(9) . . ? C312 C313 C314 118.1(9) . . ? N32 C314 C313 121.3(9) . . ? C322 C321 C326 119.0(9) . . ? C322 C321 P3 119.5(7) . . ? C326 C321 P3 121.6(7) . . ? C323 C322 C321 119.3(9) . . ? C322 C323 C324 120.9(11) . . ? C325 C324 C323 122.8(11) . . ? C324 C325 C326 116.9(10) . . ? C321 C326 C325 121.0(10) . . ? C332 C331 C336 120.5(8) . . ? C332 C331 P3 122.0(7) . . ? C336 C331 P3 117.3(7) . . ? C331 C332 C333 120.0(8) . . ? C334 C333 C332 119.7(9) . . ? C335 C334 C333 119.9(10) . . ? C334 C335 C336 120.7(9) . . ? C331 C336 C335 119.0(9) . . ? N41 C411 N42 127.6(8) . . ? N41 C411 P4 115.5(6) . . ? N42 C411 P4 116.8(7) . . ? N42 C412 C413 124.4(10) . . ? C412 C413 C414 116.5(9) . . ? N41 C414 C413 120.1(10) . . ? C426 C421 C422 120.1(9) . . ? C426 C421 P4 119.6(7) . . ? C422 C421 P4 120.3(7) . . ? C423 C422 C421 118.4(9) . . ? C424 C423 C422 120.6(9) . . ? C423 C424 C425 120.6(10) . . ? C426 C425 C424 119.4(10) . . ? C421 C426 C425 120.8(9) . . ? C432 C431 C436 119.9(9) . . ? C432 C431 P4 118.5(7) . . ? C436 C431 P4 121.6(8) . . ? C433 C432 C431 120.2(9) . . ? C434 C433 C432 118.3(10) . . ? C433 C434 C435 123.8(10) . . ? C434 C435 C436 117.8(9) . . ? C435 C436 C431 119.9(10) . . ? N52 C511 N51 125.0(10) . . ? N52 C511 P5 119.7(9) . . ? N51 C511 P5 115.3(7) . . ? N51 C512 C513 119.3(11) . . ? C514 C513 C512 118.1(11) . . ? C513 C514 N52 122.4(12) . . ? C526 C521 C522 118.2(10) . . ? C526 C521 P5 118.9(9) . . ? C522 C521 P5 122.6(8) . . ? C523 C522 C521 118.2(11) . . ? C524 C523 C522 123.7(12) . . ? C523 C524 C525 118.5(11) . . ? C524 C525 C526 119.7(11) . . ? C521 C526 C525 121.6(11) . . ? C532 C531 C536 117.7(11) . . ? C532 C531 P5 122.0(8) . . ? C536 C531 P5 119.9(9) . . ? C531 C532 C533 121.1(10) . . ? C534 C533 C532 119.0(12) . . ? C535 C534 C533 121.3(12) . . ? C534 C535 C536 120.2(12) . . ? C531 C536 C535 120.5(12) . . ? N62 C611 N61 125.6(10) . . ? N62 C611 P6 118.9(8) . . ? N61 C611 P6 115.5(7) . . ? N62 C612 C613 123.3(11) . . ? C612 C613 C614 117.1(12) . . ? N61 C614 C613 120.2(11) . . ? C622 C621 C626 119.6(9) . . ? C622 C621 P6 119.2(7) . . ? C626 C621 P6 121.0(7) . . ? C621 C622 C623 120.4(9) . . ? C624 C623 C622 119.9(10) . . ? C623 C624 C625 119.2(10) . . ? C626 C625 C624 119.8(10) . . ? C625 C626 C621 120.9(10) . . ? C632 C631 C636 118.7(9) . . ? C632 C631 P6 119.5(8) . . ? C636 C631 P6 121.8(9) . . ? C631 C632 C633 123.1(12) . . ? C632 C633 C634 116.5(14) . . ? C635 C634 C633 122.2(11) . . ? C634 C635 C636 119.4(11) . . ? C635 C636 C631 119.9(11) . . ? F12 B1 F13 111.9(15) . . ? F12 B1 F11 102.5(12) . . ? F13 B1 F11 111.3(13) . . ? F12 B1 F14 112.4(11) . . ? F13 B1 F14 109.4(10) . . ? F11 B1 F14 109.2(14) . . ? F23 B2 F24 115.7(11) . . ? F23 B2 F21 110.5(14) . . ? F24 B2 F21 108.9(11) . . ? F23 B2 F22 110.4(13) . . ? F24 B2 F22 108.9(13) . . ? F21 B2 F22 101.5(11) . . ? F32' B3' F31' 109.6(14) . . ? F32' B3' F34' 103.7(13) . . ? F31' B3' F34' 109.5(13) . . ? F32' B3' F33' 122.5(14) . . ? F31' B3' F33' 106.3(12) . . ? F34' B3' F33' 104.7(13) . . ? F32' B3' F34 169.8(17) . . ? F31' B3' F34 60.5(11) . . ? F34' B3' F34 83.0(13) . . ? F33' B3' F34 61.8(11) . . ? F31 B3 F34 104.3(15) . . ? F31 B3 F32 108.5(16) . . ? F34 B3 F32 107.8(16) . . ? F31 B3 F33 116.3(17) . . ? F34 B3 F33 113.9(17) . . ? F32 B3 F33 105.7(16) . . ? F31 B3 F34' 161.5(17) . . ? F34 B3 F34' 65.6(12) . . ? F32 B3 F34' 63.3(11) . . ? F33 B3 F34' 82.2(14) . . ? F44 B4 F41 117.4(17) . . ? F44 B4 F43 115.1(18) . . ? F41 B4 F43 111.9(17) . . ? F44 B4 F42 106.5(17) . . ? F41 B4 F42 105.8(15) . . ? F43 B4 F42 97.4(15) . . ? B3' F31' F34 61.4(11) . . ? B3' F33' F34 59.7(10) . . ? B3 F34 F31' 139.0(18) . . ? B3 F34 B3' 118.2(16) . . ? F31' F34 B3' 58.1(9) . . ? B3 F34 F33' 108.7(15) . . ? F31' F34 F33' 102.0(12) . . ? B3' F34 F33' 58.5(10) . . ? B3' F34' B3 90.9(11) . . ? C4S O2S C5S 36.4(15) . 2_766 ? O1S C1S C2S 139.1(18) . . ? O1S C1S C3S 98.5(15) . . ? C2S C1S C3S 122.3(16) . . ? C1S C3S C3S 122(2) . 2_767 ? C4S C4S C5S 94(3) 2_766 2_766 ? C4S C4S O2S 159(4) 2_766 . ? C5S C4S O2S 106(3) 2_766 . ? C4S C4S C5S 46.0(19) 2_766 . ? C5S C4S C5S 140(2) 2_766 . ? O2S C4S C5S 114(2) . . ? C4S C5S C4S 40(2) 2_766 . ? C4S C5S O2S 38.0(13) 2_766 2_766 ? C4S C5S O2S 77.9(18) . 2_766 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 2.605 _refine_diff_density_min -1.273 _refine_diff_density_rms 0.187 #=========================================END data_3b _database_code_depnum_ccdc_archive 'CCDC 881737' #TrackingRef '- mlq1cc.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C97 H88 Ag2 Au6 B4 F16 N12 O4 P6 S2' _chemical_formula_weight 3480.51 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 13.4471(3) _cell_length_b 22.4381(7) _cell_length_c 18.2824(5) _cell_angle_alpha 90.00 _cell_angle_beta 104.442(3) _cell_angle_gamma 90.00 _cell_volume 5342.0(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.164 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3280 _exptl_absorpt_coefficient_mu 8.777 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2176 _exptl_absorpt_correction_T_max 0.2727 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Gemini S Ultra' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36309 _diffrn_reflns_av_R_equivalents 0.0636 _diffrn_reflns_av_sigmaI/netI 0.0955 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.72 _diffrn_reflns_theta_max 30.74 _reflns_number_total 14639 _reflns_number_gt 9642 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. DFIX restraints are employed to define the disordered BF4- anions and acetone molecules. ; _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^)+(0.0255P)^2^+11.5455P] 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 14639 _refine_ls_number_parameters 659 _refine_ls_number_restraints 42 _refine_ls_R_factor_all 0.1141 _refine_ls_R_factor_gt 0.0667 _refine_ls_wR_factor_ref 0.1133 _refine_ls_wR_factor_gt 0.0992 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.074 _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 Au1 Au 0.90474(3) 0.327311(16) 0.187582(18) 0.02230(9) Uani 1 1 d . . . Au2 Au 0.70328(2) 0.253466(16) 0.157297(18) 0.02258(8) Uani 1 1 d . . . Au3 Au 0.90586(3) 0.183493(17) 0.179500(19) 0.02646(10) Uani 1 1 d . . . Ag1 Ag 0.82430(6) 0.26023(4) 0.04970(4) 0.03629(19) Uani 1 1 d . . . P1 P 0.93860(19) 0.39959(12) 0.11070(14) 0.0290(6) Uani 1 1 d . . . P2 P 0.56513(17) 0.25351(11) 0.05671(13) 0.0250(5) Uani 1 1 d . . . P3 P 0.9379(2) 0.11066(13) 0.10280(15) 0.0321(6) Uani 1 1 d . . . S1 S 0.85043(16) 0.25230(10) 0.25647(11) 0.0220(4) Uani 1 1 d . . . N11 N 0.9521(6) 0.3136(4) 0.0109(5) 0.039(2) Uani 1 1 d . . . N12 N 1.0651(6) 0.3950(4) 0.0152(5) 0.042(2) Uani 1 1 d . . . N21 N 0.6762(6) 0.3083(4) -0.0274(4) 0.035(2) Uani 1 1 d . . . N22 N 0.4998(7) 0.3369(4) -0.0521(5) 0.047(2) Uani 1 1 d . . . N31 N 0.8168(6) 0.1690(4) -0.0165(5) 0.039(2) Uani 1 1 d . . . N32 N 0.8442(7) 0.0669(4) -0.0337(5) 0.051(3) Uani 1 1 d . . . C1S C 1.5404(12) 0.1615(7) 0.1938(9) 0.017(3) Uiso 0.50 1 d P . . C111 C 0.9920(7) 0.3652(5) 0.0373(5) 0.032(2) Uani 1 1 d . . . C112 C 1.1019(10) 0.3683(7) -0.0379(8) 0.062(4) Uani 1 1 d . . . H11C H 1.1544 0.3876 -0.0554 0.074 Uiso 1 1 calc R . . C113 C 1.0674(10) 0.3149(7) -0.0678(7) 0.064(4) Uani 1 1 d . . . H11B H 1.0952 0.2962 -0.1048 0.077 Uiso 1 1 calc R . . C114 C 0.9898(9) 0.2888(6) -0.0419(6) 0.051(3) Uani 1 1 d . . . H11A H 0.9625 0.2518 -0.0627 0.061 Uiso 1 1 calc R . . C121 C 1.0295(7) 0.4571(5) 0.1535(5) 0.032(2) Uani 1 1 d . . . C122 C 1.1289(8) 0.4411(6) 0.1885(6) 0.048(3) Uani 1 1 d . . . H12B H 1.1476 0.4003 0.1893 0.058 Uiso 1 1 calc R . . C123 C 1.2003(9) 0.4812(6) 0.2216(6) 0.052(3) Uani 1 1 d . . . H12D H 1.2681 0.4690 0.2459 0.062 Uiso 1 1 calc R . . C124 C 1.1723(9) 0.5411(7) 0.2194(7) 0.065(4) Uani 1 1 d . . . H12F H 1.2220 0.5703 0.2412 0.077 Uiso 1 1 calc R . . C125 C 1.0733(10) 0.5580(6) 0.1859(7) 0.065(4) Uani 1 1 d . . . H12E H 1.0534 0.5986 0.1857 0.078 Uiso 1 1 calc R . . C126 C 1.0039(9) 0.5155(5) 0.1530(7) 0.051(3) Uani 1 1 d . . . H12C H 0.9357 0.5272 0.1291 0.061 Uiso 1 1 calc R . . C131 C 0.8229(7) 0.4387(4) 0.0612(5) 0.030(2) Uani 1 1 d . . . C132 C 0.7370(8) 0.4381(5) 0.0897(6) 0.039(3) Uani 1 1 d . . . H13A H 0.7366 0.4141 0.1325 0.047 Uiso 1 1 calc R . . C133 C 0.6512(8) 0.4721(6) 0.0567(7) 0.050(3) Uani 1 1 d . . . H13E H 0.5918 0.4709 0.0758 0.060 Uiso 1 1 calc R . . C134 C 0.6537(9) 0.5069(6) -0.0033(7) 0.056(4) Uani 1 1 d . . . H13C H 0.5960 0.5310 -0.0256 0.067 Uiso 1 1 calc R . . C135 C 0.7387(8) 0.5079(5) -0.0326(6) 0.049(3) Uani 1 1 d . . . H13D H 0.7388 0.5323 -0.0751 0.059 Uiso 1 1 calc R . . C136 C 0.8234(8) 0.4738(5) -0.0007(6) 0.044(3) Uani 1 1 d . . . H13B H 0.8819 0.4745 -0.0210 0.053 Uiso 1 1 calc R . . C211 C 0.5827(7) 0.3066(4) -0.0154(5) 0.030(2) Uani 1 1 d . . . C212 C 0.6093(9) 0.3794(6) -0.1226(6) 0.052(3) Uani 1 1 d . . . H21C H 0.6183 0.4058 -0.1611 0.062 Uiso 1 1 calc R . . C213 C 0.5172(10) 0.3733(6) -0.1050(7) 0.059(4) Uani 1 1 d . . . H21A H 0.4614 0.3968 -0.1323 0.071 Uiso 1 1 calc R . . C214 C 0.6881(9) 0.3454(5) -0.0818(6) 0.047(3) Uani 1 1 d . . . H21B H 0.7536 0.3482 -0.0924 0.057 Uiso 1 1 calc R . . C221 C 0.4462(7) 0.2755(4) 0.0785(5) 0.029(2) Uani 1 1 d . . . C222 C 0.3595(7) 0.2419(5) 0.0558(6) 0.043(3) Uani 1 1 d . . . H22B H 0.3598 0.2073 0.0259 0.052 Uiso 1 1 calc R . . C223 C 0.2695(8) 0.2584(6) 0.0767(8) 0.065(4) Uani 1 1 d . . . H22C H 0.2096 0.2343 0.0639 0.077 Uiso 1 1 calc R . . C224 C 0.2712(11) 0.3105(7) 0.1161(7) 0.061(4) Uani 1 1 d . . . H22F H 0.2100 0.3238 0.1280 0.074 Uiso 1 1 calc R . . C225 C 0.3575(11) 0.3436(6) 0.1387(7) 0.056(3) Uani 1 1 d . . . H22D H 0.3570 0.3790 0.1672 0.067 Uiso 1 1 calc R . . C226 C 0.4457(9) 0.3257(5) 0.1203(6) 0.045(3) Uani 1 1 d . . . H22E H 0.5068 0.3485 0.1366 0.054 Uiso 1 1 calc R . . C231 C 0.5463(7) 0.1834(4) 0.0070(5) 0.028(2) Uani 1 1 d . . . C232 C 0.5859(8) 0.1329(5) 0.0427(6) 0.039(3) Uani 1 1 d . . . H23B H 0.6249 0.1344 0.0938 0.047 Uiso 1 1 calc R . . C233 C 0.5697(9) 0.0783(5) 0.0049(7) 0.052(3) Uani 1 1 d . . . H23C H 0.5984 0.0429 0.0301 0.062 Uiso 1 1 calc R . . C234 C 0.5134(10) 0.0758(6) -0.0673(8) 0.061(4) Uani 1 1 d . . . H23D H 0.5019 0.0386 -0.0928 0.074 Uiso 1 1 calc R . . C235 C 0.4734(11) 0.1262(6) -0.1033(7) 0.065(4) Uani 1 1 d . . . H23E H 0.4351 0.1240 -0.1544 0.077 Uiso 1 1 calc R . . C236 C 0.4868(9) 0.1810(5) -0.0675(6) 0.051(3) Uani 1 1 d . . . H23A H 0.4564 0.2159 -0.0929 0.062 Uiso 1 1 calc R . . C311 C 0.8570(7) 0.1160(5) 0.0061(5) 0.035(3) Uani 1 1 d . . . C312 C 0.7818(9) 0.0705(6) -0.1025(7) 0.059(4) Uani 1 1 d . . . H31C H 0.7696 0.0353 -0.1323 0.071 Uiso 1 1 calc R . . C313 C 0.7350(8) 0.1209(6) -0.1323(6) 0.051(3) Uani 1 1 d . . . H31B H 0.6902 0.1216 -0.1816 0.061 Uiso 1 1 calc R . . C314 C 0.7545(8) 0.1710(5) -0.0888(6) 0.044(3) Uani 1 1 d . . . H31A H 0.7248 0.2078 -0.1086 0.053 Uiso 1 1 calc R . . C321 C 1.0689(7) 0.1057(4) 0.0944(5) 0.027(2) Uani 1 1 d . . . C322 C 1.1454(7) 0.1004(5) 0.1596(6) 0.039(3) Uani 1 1 d . . . H32A H 1.1284 0.1004 0.2070 0.047 Uiso 1 1 calc R . . C323 C 1.2464(8) 0.0953(5) 0.1570(6) 0.047(3) Uani 1 1 d . . . H32C H 1.2990 0.0911 0.2023 0.057 Uiso 1 1 calc R . . C324 C 1.2706(8) 0.0963(5) 0.0882(7) 0.043(3) Uani 1 1 d . . . H32D H 1.3404 0.0935 0.0861 0.052 Uiso 1 1 calc R . . C325 C 1.1971(9) 0.1011(7) 0.0246(7) 0.060(4) Uani 1 1 d . . . H32F H 1.2146 0.1012 -0.0226 0.072 Uiso 1 1 calc R . . C326 C 1.0941(8) 0.1059(7) 0.0265(7) 0.063(4) Uani 1 1 d . . . H32E H 1.0420 0.1094 -0.0191 0.075 Uiso 1 1 calc R . . C331 C 0.9041(8) 0.0394(5) 0.1332(5) 0.037(3) Uani 1 1 d . . . C332 C 0.8115(8) 0.0331(6) 0.1570(6) 0.045(3) Uani 1 1 d . . . H33B H 0.7690 0.0670 0.1562 0.054 Uiso 1 1 calc R . . C333 C 0.7822(10) -0.0191(7) 0.1804(6) 0.057(4) Uani 1 1 d . . . H33C H 0.7198 -0.0216 0.1957 0.068 Uiso 1 1 calc R . . C334 C 0.8418(10) -0.0689(6) 0.1825(6) 0.054(3) Uani 1 1 d . . . H33A H 0.8201 -0.1061 0.1980 0.065 Uiso 1 1 calc R . . C335 C 0.9334(10) -0.0647(6) 0.1619(7) 0.054(3) Uani 1 1 d . . . H33D H 0.9765 -0.0987 0.1653 0.064 Uiso 1 1 calc R . . C336 C 0.9623(10) -0.0119(6) 0.1367(7) 0.052(3) Uani 1 1 d . . . H33E H 1.0244 -0.0102 0.1209 0.063 Uiso 1 1 calc R . . O1S O 1.5000 0.1926(9) 0.2500 0.123(6) Uiso 1 2 d S . . O1W1 O 1.4558(16) 0.2392(10) -0.2706(14) 0.111(8) Uiso 0.50 1 d P . . O1W2 O 1.0269(16) 0.1956(9) -0.3343(11) 0.081(6) Uiso 0.50 1 d P . . O1W3 O 1.286(2) 0.3539(14) -0.1198(18) 0.157(11) Uiso 0.50 1 d P . . B1 B 1.5000 0.0069(8) 0.2500 0.033(4) Uani 1 2 d S . . B2 B 0.5000 0.4826(8) 0.2500 0.086(8) Uiso 1 2 d SD . . B3 B 1.2277(15) 0.2949(9) -0.2292(11) 0.14(2) Uiso 0.480(13) 1 d PD A 1 B3' B 1.1736(14) 0.2380(8) -0.2629(10) 0.109(15) Uiso 0.520(13) 1 d PD A 2 F11 F 1.5070(6) 0.0436(3) 0.1900(4) 0.065(2) Uani 1 1 d . . . F12 F 1.4148(5) -0.0271(3) 0.2301(4) 0.068(2) Uani 1 1 d . . . F21 F 0.4357(11) 0.5284(6) 0.2609(8) 0.070(4) Uiso 0.50 1 d PD . . F22 F 0.4240(11) 0.4854(8) 0.1857(7) 0.090(6) Uiso 0.50 1 d PD . . F23 F 0.491(2) 0.4683(12) 0.1781(7) 0.145(9) Uiso 0.50 1 d PD . . F24 F 0.5551(10) 0.4409(6) 0.2183(8) 0.058(4) Uiso 0.50 1 d PD . . F31 F 1.195(2) 0.3377(11) -0.1882(14) 0.188(13) Uiso 0.480(13) 1 d PD A 1 F31' F 1.1002(13) 0.2000(8) -0.3008(10) 0.113(7) Uiso 0.520(13) 1 d PD A 2 F32 F 1.207(2) 0.2406(9) -0.2038(13) 0.151(10) Uiso 0.480(13) 1 d PD A 1 F32' F 1.135(2) 0.2681(13) -0.2118(15) 0.35(3) Uiso 0.520(13) 1 d PD A 2 F33 F 1.3296(15) 0.3014(14) -0.2220(16) 0.246(19) Uiso 0.480(13) 1 d PD A 1 F33' F 1.2602(15) 0.2086(11) -0.2285(13) 0.178(12) Uiso 0.520(13) 1 d PD A 2 F34 F 1.1771(19) 0.3013(12) -0.3029(10) 0.140(12) Uiso 0.480(13) 1 d PD A 1 F34' F 1.1980(16) 0.2774(9) -0.3121(11) 0.122(9) Uiso 0.520(13) 1 d PD A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0213(2) 0.02349(19) 0.01997(18) 0.00191(14) 0.00110(14) -0.00329(15) Au2 0.02002(16) 0.02401(19) 0.02343(17) -0.00048(14) 0.00490(12) -0.00277(16) Au3 0.0224(2) 0.0289(2) 0.0268(2) -0.00996(15) 0.00384(15) 0.00072(16) Ag1 0.0337(4) 0.0471(5) 0.0288(4) -0.0069(3) 0.0091(3) -0.0097(4) P1 0.0194(13) 0.0342(15) 0.0305(14) 0.0106(11) 0.0011(10) -0.0034(11) P2 0.0213(11) 0.0236(13) 0.0286(12) -0.0029(10) 0.0037(9) -0.0039(11) P3 0.0217(14) 0.0374(16) 0.0350(15) -0.0154(12) 0.0030(11) 0.0007(12) S1 0.0237(10) 0.0242(12) 0.0182(10) -0.0005(9) 0.0053(8) -0.0002(11) N11 0.023(5) 0.059(7) 0.037(5) 0.003(4) 0.011(4) -0.003(4) N12 0.028(5) 0.049(6) 0.051(6) 0.025(5) 0.010(4) -0.002(4) N21 0.038(5) 0.033(5) 0.035(5) -0.003(4) 0.011(4) -0.011(4) N22 0.037(6) 0.058(7) 0.041(6) 0.022(5) 0.000(4) 0.003(5) N31 0.025(5) 0.061(7) 0.030(5) -0.018(4) 0.005(4) -0.006(5) N32 0.032(5) 0.053(7) 0.058(7) -0.032(5) -0.007(4) 0.013(5) C111 0.022(5) 0.041(6) 0.033(6) 0.019(5) 0.009(4) -0.002(5) C112 0.050(8) 0.082(11) 0.067(9) 0.040(8) 0.041(7) 0.017(8) C113 0.054(9) 0.083(11) 0.066(9) 0.020(8) 0.036(7) 0.027(8) C114 0.047(7) 0.073(9) 0.039(7) 0.003(6) 0.023(6) -0.003(7) C121 0.017(5) 0.041(6) 0.036(6) 0.018(5) 0.001(4) -0.012(5) C122 0.028(6) 0.059(8) 0.055(8) 0.026(6) 0.005(5) 0.000(6) C123 0.035(7) 0.062(9) 0.053(8) 0.017(6) 0.002(5) -0.021(6) C124 0.037(7) 0.086(11) 0.060(9) 0.012(7) -0.009(6) -0.045(7) C125 0.064(9) 0.040(8) 0.077(10) 0.014(7) -0.007(7) -0.025(7) C126 0.035(7) 0.040(7) 0.063(8) 0.022(6) -0.012(6) 0.000(6) C131 0.018(5) 0.037(6) 0.031(5) 0.009(4) -0.001(4) -0.009(4) C132 0.040(6) 0.040(7) 0.038(6) 0.015(5) 0.011(5) -0.001(5) C133 0.014(5) 0.068(9) 0.065(8) 0.015(7) 0.004(5) 0.010(6) C134 0.028(6) 0.066(9) 0.067(9) 0.030(7) -0.001(6) 0.004(6) C135 0.026(6) 0.067(9) 0.052(7) 0.037(6) 0.004(5) 0.002(6) C136 0.027(6) 0.063(8) 0.042(7) 0.027(6) 0.010(5) 0.003(6) C211 0.028(6) 0.033(6) 0.026(5) -0.009(4) 0.002(4) -0.005(5) C212 0.054(8) 0.061(9) 0.033(7) 0.011(5) -0.003(6) -0.008(7) C213 0.064(9) 0.055(9) 0.052(8) 0.017(6) 0.003(7) 0.019(7) C214 0.040(7) 0.068(9) 0.031(6) 0.000(5) 0.003(5) -0.031(6) C221 0.027(5) 0.029(5) 0.029(5) 0.010(4) 0.006(4) 0.008(4) C222 0.024(5) 0.044(7) 0.061(7) 0.004(6) 0.008(5) 0.005(5) C223 0.028(6) 0.057(9) 0.114(12) 0.036(8) 0.027(7) 0.006(7) C224 0.065(9) 0.071(10) 0.061(8) 0.040(7) 0.040(7) 0.047(8) C225 0.068(9) 0.058(9) 0.047(8) 0.001(6) 0.023(7) 0.022(8) C226 0.046(7) 0.044(7) 0.050(7) -0.005(5) 0.022(6) 0.007(6) C231 0.027(5) 0.019(5) 0.036(6) 0.001(4) 0.006(4) 0.001(4) C232 0.034(6) 0.030(6) 0.047(7) -0.013(5) -0.004(5) 0.003(5) C233 0.063(8) 0.030(7) 0.057(8) 0.005(5) 0.005(6) -0.003(6) C234 0.077(10) 0.043(8) 0.069(10) -0.027(7) 0.026(8) -0.011(7) C235 0.096(11) 0.049(9) 0.042(8) -0.014(6) 0.005(7) -0.018(8) C236 0.064(8) 0.038(7) 0.040(7) -0.002(5) -0.008(6) -0.002(6) C311 0.023(5) 0.046(7) 0.029(6) -0.018(5) -0.006(4) 0.005(5) C312 0.048(8) 0.064(9) 0.054(8) -0.034(7) -0.012(6) 0.012(7) C313 0.040(7) 0.073(9) 0.030(6) -0.025(6) -0.008(5) 0.013(6) C314 0.036(6) 0.052(8) 0.038(6) -0.021(5) -0.001(5) 0.013(5) C321 0.019(5) 0.028(5) 0.031(5) -0.013(4) 0.002(4) 0.000(4) C322 0.029(6) 0.057(8) 0.028(6) 0.005(5) 0.002(4) 0.017(5) C323 0.033(6) 0.057(8) 0.043(7) -0.001(6) -0.008(5) 0.005(6) C324 0.022(6) 0.037(7) 0.070(9) -0.001(6) 0.011(5) -0.004(5) C325 0.034(7) 0.109(12) 0.043(8) -0.009(7) 0.017(6) 0.001(7) C326 0.020(6) 0.125(13) 0.039(7) -0.007(7) -0.002(5) 0.012(7) C331 0.026(6) 0.050(7) 0.035(6) -0.026(5) 0.005(4) -0.001(5) C332 0.032(6) 0.072(9) 0.030(6) -0.007(5) 0.005(5) 0.004(6) C333 0.042(8) 0.091(11) 0.037(7) 0.004(7) 0.008(5) -0.016(8) C334 0.067(9) 0.062(9) 0.032(7) -0.013(6) 0.010(6) -0.024(8) C335 0.060(9) 0.039(7) 0.063(9) -0.018(6) 0.018(7) -0.005(6) C336 0.054(8) 0.049(8) 0.062(8) -0.025(6) 0.031(6) -0.009(7) B1 0.013(8) 0.038(10) 0.039(10) 0.000 -0.010(6) 0.000 F11 0.106(6) 0.047(4) 0.043(4) 0.014(3) 0.018(4) 0.010(4) F12 0.036(4) 0.085(6) 0.079(5) -0.026(4) 0.009(3) -0.017(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P1 2.266(2) . ? Au1 S1 2.326(2) . ? Au1 Ag1 2.9034(8) . ? Au1 Au1 2.9759(7) 2_755 ? Au1 Au2 3.1053(5) . ? Au1 Au3 3.2306(5) . ? Au2 P2 2.265(2) . ? Au2 S1 2.327(2) . ? Au2 Ag1 2.8526(8) . ? Au2 Au3 3.0821(5) . ? Au3 P3 2.264(3) . ? Au3 S1 2.333(2) . ? Au3 Ag1 2.9157(9) . ? Au3 Au3 3.1304(7) 2_755 ? Ag1 N11 2.345(8) . ? Ag1 N31 2.368(9) . ? Ag1 N21 2.391(9) . ? P1 C121 1.815(10) . ? P1 C131 1.818(9) . ? P1 C111 1.841(10) . ? P2 C231 1.804(9) . ? P2 C221 1.810(9) . ? P2 C211 1.835(10) . ? P3 C331 1.789(12) . ? P3 C321 1.808(9) . ? P3 C311 1.834(10) . ? N11 C111 1.318(13) . ? N11 C114 1.319(13) . ? N12 C111 1.331(11) . ? N12 C112 1.336(15) . ? N21 C211 1.329(12) . ? N21 C214 1.335(13) . ? N22 C213 1.330(14) . ? N22 C211 1.335(12) . ? N31 C311 1.328(13) . ? N31 C314 1.377(12) . ? N32 C311 1.309(12) . ? N32 C312 1.328(14) . ? C1S O1S 1.454(17) . ? C112 C113 1.348(19) . ? C112 H11C 0.9500 . ? C113 C114 1.379(16) . ? C113 H11B 0.9500 . ? C114 H11A 0.9500 . ? C121 C126 1.354(15) . ? C121 C122 1.377(13) . ? C122 C123 1.345(15) . ? C122 H12B 0.9500 . ? C123 C124 1.393(18) . ? C123 H12D 0.9500 . ? C124 C125 1.373(16) . ? C124 H12F 0.9500 . ? C125 C126 1.364(15) . ? C125 H12E 0.9500 . ? C126 H12C 0.9500 . ? C131 C136 1.381(13) . ? C131 C132 1.381(13) . ? C132 C133 1.389(14) . ? C132 H13A 0.9500 . ? C133 C134 1.354(15) . ? C133 H13E 0.9500 . ? C134 C135 1.379(15) . ? C134 H13C 0.9500 . ? C135 C136 1.376(14) . ? C135 H13D 0.9500 . ? C136 H13B 0.9500 . ? C212 C213 1.363(16) . ? C212 C214 1.367(16) . ? C212 H21C 0.9500 . ? C213 H21A 0.9500 . ? C214 H21B 0.9500 . ? C221 C226 1.363(14) . ? C221 C222 1.363(13) . ? C222 C223 1.406(15) . ? C222 H22B 0.9500 . ? C223 C224 1.371(18) . ? C223 H22C 0.9500 . ? C224 C225 1.352(18) . ? C224 H22F 0.9500 . ? C225 C226 1.373(15) . ? C225 H22D 0.9500 . ? C226 H22E 0.9500 . ? C231 C232 1.350(13) . ? C231 C236 1.399(13) . ? C232 C233 1.396(14) . ? C232 H23B 0.9500 . ? C233 C234 1.350(16) . ? C233 H23C 0.9500 . ? C234 C235 1.351(18) . ? C234 H23D 0.9500 . ? C235 C236 1.382(15) . ? C235 H23E 0.9500 . ? C236 H23A 0.9500 . ? C312 C313 1.342(16) . ? C312 H31C 0.9500 . ? C313 C314 1.365(14) . ? C313 H31B 0.9500 . ? C314 H31A 0.9500 . ? C321 C326 1.366(14) . ? C321 C322 1.371(12) . ? C322 C323 1.376(14) . ? C322 H32A 0.9500 . ? C323 C324 1.376(15) . ? C323 H32C 0.9500 . ? C324 C325 1.330(15) . ? C324 H32D 0.9500 . ? C325 C326 1.397(14) . ? C325 H32F 0.9500 . ? C326 H32E 0.9500 . ? C331 C336 1.385(15) . ? C331 C332 1.425(14) . ? C332 C333 1.339(16) . ? C332 H33B 0.9500 . ? C333 C334 1.370(17) . ? C333 H33C 0.9500 . ? C334 C335 1.378(16) . ? C334 H33A 0.9500 . ? C335 C336 1.363(16) . ? C335 H33D 0.9500 . ? C336 H33E 0.9500 . ? O1S C1S 1.454(17) 2_855 ? O1W1 O1W1 1.24(4) 2_854 ? O1W2 F31' 1.03(2) . ? O1W3 F31 1.56(4) . ? B1 F12 1.348(11) . ? B1 F12 1.348(11) 2_855 ? B1 F11 1.394(12) 2_855 ? B1 F11 1.394(12) . ? B2 F23 1.328(9) . ? B2 F23 1.328(9) 2_655 ? B2 F22 1.353(9) . ? B2 F22 1.353(9) 2_655 ? B2 F21 1.389(9) 2_655 ? B2 F21 1.389(9) . ? B2 F24 1.406(9) . ? B2 F24 1.406(9) 2_655 ? B3 F33 1.351(10) . ? B3 F31 1.355(10) . ? B3 F34 1.356(10) . ? B3 F32 1.358(10) . ? B3' F33' 1.349(10) . ? B3' F32' 1.356(10) . ? B3' F31' 1.356(10) . ? B3' F34' 1.361(10) . ? F21 F22 1.65(2) . ? F22 F23 1.02(3) . ? F23 F24 1.16(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 P1 Au1 S1 173.07(8) . . ? P1 Au1 Ag1 85.50(7) . . ? S1 Au1 Ag1 89.75(6) . . ? P1 Au1 Au1 102.01(6) . 2_755 ? S1 Au1 Au1 84.91(5) . 2_755 ? Ag1 Au1 Au1 136.80(2) . 2_755 ? P1 Au1 Au2 124.94(6) . . ? S1 Au1 Au2 48.14(5) . . ? Ag1 Au1 Au2 56.566(17) . . ? Au1 Au1 Au2 133.051(14) 2_755 . ? P1 Au1 Au3 133.06(7) . . ? S1 Au1 Au3 46.19(5) . . ? Ag1 Au1 Au3 56.459(19) . . ? Au1 Au1 Au3 91.268(9) 2_755 . ? Au2 Au1 Au3 58.176(12) . . ? P2 Au2 S1 177.08(8) . . ? P2 Au2 Ag1 86.19(6) . . ? S1 Au2 Ag1 91.00(5) . . ? P2 Au2 Au3 128.77(6) . . ? S1 Au2 Au3 48.67(5) . . ? Ag1 Au2 Au3 58.698(19) . . ? P2 Au2 Au1 130.32(6) . . ? S1 Au2 Au1 48.13(5) . . ? Ag1 Au2 Au1 58.143(17) . . ? Au3 Au2 Au1 62.948(11) . . ? P3 Au3 S1 172.00(9) . . ? P3 Au3 Ag1 90.76(8) . . ? S1 Au3 Ag1 89.32(6) . . ? P3 Au3 Au2 125.79(7) . . ? S1 Au3 Au2 48.51(5) . . ? Ag1 Au3 Au2 56.717(17) . . ? P3 Au3 Au3 105.68(7) . 2_755 ? S1 Au3 Au3 79.50(5) . 2_755 ? Ag1 Au3 Au3 137.143(19) . 2_755 ? Au2 Au3 Au3 127.966(15) . 2_755 ? P3 Au3 Au1 138.87(8) . . ? S1 Au3 Au1 46.02(5) . . ? Ag1 Au3 Au1 56.096(18) . . ? Au2 Au3 Au1 58.877(12) . . ? Au3 Au3 Au1 88.532(9) 2_755 . ? N11 Ag1 N31 103.2(3) . . ? N11 Ag1 N21 99.0(3) . . ? N31 Ag1 N21 99.5(3) . . ? N11 Ag1 Au2 145.4(2) . . ? N31 Ag1 Au2 110.3(2) . . ? N21 Ag1 Au2 84.04(19) . . ? N11 Ag1 Au1 81.7(2) . . ? N31 Ag1 Au1 148.4(2) . . ? N21 Ag1 Au1 110.7(2) . . ? Au2 Ag1 Au1 65.291(18) . . ? N11 Ag1 Au3 113.1(2) . . ? N31 Ag1 Au3 82.2(2) . . ? N21 Ag1 Au3 146.65(19) . . ? Au2 Ag1 Au3 64.585(19) . . ? Au1 Ag1 Au3 67.445(19) . . ? C121 P1 C131 105.8(5) . . ? C121 P1 C111 105.6(5) . . ? C131 P1 C111 106.3(4) . . ? C121 P1 Au1 117.4(3) . . ? C131 P1 Au1 112.0(3) . . ? C111 P1 Au1 109.1(3) . . ? C231 P2 C221 109.1(5) . . ? C231 P2 C211 103.4(4) . . ? C221 P2 C211 105.1(4) . . ? C231 P2 Au2 113.1(3) . . ? C221 P2 Au2 114.3(3) . . ? C211 P2 Au2 110.9(3) . . ? C331 P3 C321 107.4(5) . . ? C331 P3 C311 102.9(5) . . ? C321 P3 C311 106.2(4) . . ? C331 P3 Au3 110.5(3) . . ? C321 P3 Au3 115.9(3) . . ? C311 P3 Au3 113.0(3) . . ? Au1 S1 Au2 83.73(7) . . ? Au1 S1 Au3 87.80(7) . . ? Au2 S1 Au3 82.82(7) . . ? C111 N11 C114 116.3(9) . . ? C111 N11 Ag1 126.9(7) . . ? C114 N11 Ag1 116.8(8) . . ? C111 N12 C112 115.6(11) . . ? C211 N21 C214 115.8(9) . . ? C211 N21 Ag1 124.9(7) . . ? C214 N21 Ag1 118.9(7) . . ? C213 N22 C211 113.7(10) . . ? C311 N31 C314 115.5(8) . . ? C311 N31 Ag1 130.7(6) . . ? C314 N31 Ag1 113.6(7) . . ? C311 N32 C312 116.1(10) . . ? N11 C111 N12 126.4(10) . . ? N11 C111 P1 116.0(7) . . ? N12 C111 P1 117.6(8) . . ? N12 C112 C113 122.6(11) . . ? N12 C112 H11C 118.7 . . ? C113 C112 H11C 118.7 . . ? C112 C113 C114 116.8(12) . . ? C112 C113 H11B 121.6 . . ? C114 C113 H11B 121.6 . . ? N11 C114 C113 122.3(13) . . ? N11 C114 H11A 118.9 . . ? C113 C114 H11A 118.9 . . ? C126 C121 C122 118.0(10) . . ? C126 C121 P1 122.9(8) . . ? C122 C121 P1 119.1(9) . . ? C123 C122 C121 122.4(12) . . ? C123 C122 H12B 118.8 . . ? C121 C122 H12B 118.8 . . ? C122 C123 C124 118.4(11) . . ? C122 C123 H12D 120.8 . . ? C124 C123 H12D 120.8 . . ? C125 C124 C123 120.3(11) . . ? C125 C124 H12F 119.9 . . ? C123 C124 H12F 119.9 . . ? C126 C125 C124 119.0(13) . . ? C126 C125 H12E 120.5 . . ? C124 C125 H12E 120.5 . . ? C121 C126 C125 121.9(11) . . ? C121 C126 H12C 119.0 . . ? C125 C126 H12C 119.0 . . ? C136 C131 C132 119.3(9) . . ? C136 C131 P1 120.3(7) . . ? C132 C131 P1 120.0(7) . . ? C131 C132 C133 120.9(10) . . ? C131 C132 H13A 119.5 . . ? C133 C132 H13A 119.5 . . ? C134 C133 C132 118.9(10) . . ? C134 C133 H13E 120.6 . . ? C132 C133 H13E 120.6 . . ? C133 C134 C135 121.0(11) . . ? C133 C134 H13C 119.5 . . ? C135 C134 H13C 119.5 . . ? C136 C135 C134 120.3(10) . . ? C136 C135 H13D 119.8 . . ? C134 C135 H13D 119.8 . . ? C135 C136 C131 119.6(10) . . ? C135 C136 H13B 120.2 . . ? C131 C136 H13B 120.2 . . ? N21 C211 N22 127.4(9) . . ? N21 C211 P2 115.7(7) . . ? N22 C211 P2 116.7(7) . . ? C213 C212 C214 116.2(11) . . ? C213 C212 H21C 121.9 . . ? C214 C212 H21C 121.9 . . ? N22 C213 C212 124.6(11) . . ? N22 C213 H21A 117.7 . . ? C212 C213 H21A 117.7 . . ? N21 C214 C212 122.3(11) . . ? N21 C214 H21B 118.9 . . ? C212 C214 H21B 118.9 . . ? C226 C221 C222 120.4(9) . . ? C226 C221 P2 118.4(8) . . ? C222 C221 P2 121.2(8) . . ? C221 C222 C223 120.0(11) . . ? C221 C222 H22B 120.0 . . ? C223 C222 H22B 120.0 . . ? C224 C223 C222 117.7(12) . . ? C224 C223 H22C 121.1 . . ? C222 C223 H22C 121.1 . . ? C225 C224 C223 122.0(11) . . ? C225 C224 H22F 119.0 . . ? C223 C224 H22F 119.0 . . ? C224 C225 C226 119.5(12) . . ? C224 C225 H22D 120.3 . . ? C226 C225 H22D 120.3 . . ? C221 C226 C225 120.3(12) . . ? C221 C226 H22E 119.8 . . ? C225 C226 H22E 119.8 . . ? C232 C231 C236 120.0(9) . . ? C232 C231 P2 120.0(8) . . ? C236 C231 P2 119.9(7) . . ? C231 C232 C233 120.2(10) . . ? C231 C232 H23B 119.9 . . ? C233 C232 H23B 119.9 . . ? C234 C233 C232 120.1(11) . . ? C234 C233 H23C 120.0 . . ? C232 C233 H23C 120.0 . . ? C233 C234 C235 120.0(11) . . ? C233 C234 H23D 120.0 . . ? C235 C234 H23D 120.0 . . ? C234 C235 C236 121.7(12) . . ? C234 C235 H23E 119.2 . . ? C236 C235 H23E 119.2 . . ? C235 C236 C231 118.1(11) . . ? C235 C236 H23A 121.0 . . ? C231 C236 H23A 121.0 . . ? N32 C311 N31 126.4(9) . . ? N32 C311 P3 116.4(9) . . ? N31 C311 P3 117.2(7) . . ? N32 C312 C313 123.9(11) . . ? N32 C312 H31C 118.0 . . ? C313 C312 H31C 118.0 . . ? C312 C313 C314 117.0(11) . . ? C312 C313 H31B 121.5 . . ? C314 C313 H31B 121.5 . . ? C313 C314 N31 121.0(11) . . ? C313 C314 H31A 119.5 . . ? N31 C314 H31A 119.5 . . ? C326 C321 C322 119.1(9) . . ? C326 C321 P3 123.0(8) . . ? C322 C321 P3 117.9(7) . . ? C321 C322 C323 120.7(9) . . ? C321 C322 H32A 119.6 . . ? C323 C322 H32A 119.6 . . ? C322 C323 C324 119.4(10) . . ? C322 C323 H32C 120.3 . . ? C324 C323 H32C 120.3 . . ? C325 C324 C323 120.4(11) . . ? C325 C324 H32D 119.8 . . ? C323 C324 H32D 119.8 . . ? C324 C325 C326 120.7(11) . . ? C324 C325 H32F 119.7 . . ? C326 C325 H32F 119.7 . . ? C321 C326 C325 119.7(10) . . ? C321 C326 H32E 120.2 . . ? C325 C326 H32E 120.2 . . ? C336 C331 C332 115.5(11) . . ? C336 C331 P3 125.0(8) . . ? C332 C331 P3 119.6(9) . . ? C333 C332 C331 122.2(12) . . ? C333 C332 H33B 118.9 . . ? C331 C332 H33B 118.9 . . ? C332 C333 C334 120.3(12) . . ? C332 C333 H33C 119.8 . . ? C334 C333 H33C 119.8 . . ? C333 C334 C335 119.6(13) . . ? C333 C334 H33A 120.2 . . ? C335 C334 H33A 120.2 . . ? C336 C335 C334 120.0(13) . . ? C336 C335 H33D 120.0 . . ? C334 C335 H33D 120.0 . . ? C335 C336 C331 122.3(11) . . ? C335 C336 H33E 118.9 . . ? C331 C336 H33E 118.9 . . ? C1S O1S C1S 122.7(19) . 2_855 ? F12 B1 F12 111.2(14) . 2_855 ? F12 B1 F11 109.1(4) . 2_855 ? F12 B1 F11 110.0(5) 2_855 2_855 ? F12 B1 F11 110.0(5) . . ? F12 B1 F11 109.1(4) 2_855 . ? F11 B1 F11 107.6(13) 2_855 . ? F23 B2 F23 152(3) . 2_655 ? F23 B2 F22 44.7(12) . . ? F23 B2 F22 137.2(13) 2_655 . ? F23 B2 F22 137.2(13) . 2_655 ? F23 B2 F22 44.7(12) 2_655 2_655 ? F22 B2 F22 175(2) . 2_655 ? F23 B2 F21 86.8(13) . 2_655 ? F23 B2 F21 114.5(15) 2_655 2_655 ? F22 B2 F21 101.7(12) . 2_655 ? F22 B2 F21 74.2(11) 2_655 2_655 ? F23 B2 F21 114.5(15) . . ? F23 B2 F21 86.8(13) 2_655 . ? F22 B2 F21 74.2(11) . . ? F22 B2 F21 101.7(12) 2_655 . ? F21 B2 F21 84.5(15) 2_655 . ? F23 B2 F24 50.1(12) . . ? F23 B2 F24 108.6(15) 2_655 . ? F22 B2 F24 92.0(11) . . ? F22 B2 F24 91.6(10) 2_655 . ? F21 B2 F24 91.3(8) 2_655 . ? F21 B2 F24 164.4(9) . . ? F23 B2 F24 108.6(15) . 2_655 ? F23 B2 F24 50.1(12) 2_655 2_655 ? F22 B2 F24 91.6(10) . 2_655 ? F22 B2 F24 92.0(11) 2_655 2_655 ? F21 B2 F24 164.4(9) 2_655 2_655 ? F21 B2 F24 91.3(8) . 2_655 ? F24 B2 F24 96.4(15) . 2_655 ? F33 B3 F31 109.2(11) . . ? F33 B3 F34 109.3(11) . . ? F31 B3 F34 108.8(11) . . ? F33 B3 F32 110.8(11) . . ? F31 B3 F32 108.9(11) . . ? F34 B3 F32 109.9(11) . . ? F33' B3' F32' 110.9(11) . . ? F33' B3' F31' 111.3(11) . . ? F32' B3' F31' 108.2(11) . . ? F33' B3' F34' 107.7(11) . . ? F32' B3' F34' 109.2(11) . . ? F31' B3' F34' 109.6(11) . . ? B2 F21 F22 51.9(6) . . ? F23 F22 B2 66.4(9) . . ? F23 F22 F21 115.4(13) . . ? B2 F22 F21 53.9(7) . . ? F22 F23 F24 131.1(18) . . ? F22 F23 B2 68.9(9) . . ? F24 F23 B2 68.4(10) . . ? F23 F24 B2 61.5(8) . . ? B3 F31 O1W3 108.4(19) . . ? O1W2 F31' B3' 146(2) . . ? _diffrn_measured_fraction_theta_max 0.878 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.531 _refine_diff_density_min -1.599 _refine_diff_density_rms 0.225 #==============================================END