# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_cd212282 _database_code_depnum_ccdc_archive 'CCDC 892405' #TrackingRef '1b.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H23 Au F3 O4 P S' _chemical_formula_weight 668.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.7896(12) _cell_length_b 11.7019(13) _cell_length_c 11.8546(14) _cell_angle_alpha 107.733(2) _cell_angle_beta 96.492(2) _cell_angle_gamma 116.338(2) _cell_volume 1222.4(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2845 _cell_measurement_theta_min 4.403 _cell_measurement_theta_max 48.477 _exptl_crystal_description prismatic _exptl_crystal_colour colorless _exptl_crystal_size_max 0.212 _exptl_crystal_size_mid 0.145 _exptl_crystal_size_min 0.101 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.816 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 648 _exptl_absorpt_coefficient_mu 6.216 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.20513 _exptl_absorpt_correction_T_max 1.00000 _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 7427 _diffrn_reflns_av_R_equivalents 0.0340 _diffrn_reflns_av_sigmaI/netI 0.0621 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4790 _reflns_number_gt 3971 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0822P)^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 4790 _refine_ls_number_parameters 367 _refine_ls_number_restraints 225 _refine_ls_R_factor_all 0.0662 _refine_ls_R_factor_gt 0.0557 _refine_ls_wR_factor_ref 0.1532 _refine_ls_wR_factor_gt 0.1454 _refine_ls_goodness_of_fit_ref 1.190 _refine_ls_restrained_S_all 1.226 _refine_ls_shift/su_max 0.020 _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 Au1 Au 0.93869(3) 0.64553(3) 0.73830(3) 0.06199(18) Uani 1 1 d . . . P1 P 0.9502(2) 0.7852(2) 0.64470(19) 0.0482(4) Uani 1 1 d . . . O4 O 0.9421(11) 0.5122(10) 0.8185(9) 0.102(3) Uani 1 1 d D . . H4B H 1.0138 0.5670 0.8769 0.11(5) Uiso 1 1 d RD . . H4A H 0.9007 0.4521 0.8443 0.23(10) Uiso 1 1 d RD . . S1 S 0.6914(19) 0.2844(16) 0.9279(13) 0.0963(18) Uani 0.557(8) 1 d PDU A 1 F1 F 0.4436(15) 0.239(2) 0.8879(18) 0.143(4) Uani 0.557(8) 1 d PDU A 1 F2 F 0.547(2) 0.406(2) 1.036(2) 0.163(5) Uani 0.557(8) 1 d PDU A 1 F3 F 0.5266(18) 0.233(2) 1.0663(17) 0.142(4) Uani 0.557(8) 1 d PDU A 1 O1 O 0.8126(17) 0.314(2) 1.0088(19) 0.120(4) Uani 0.557(8) 1 d PDU A 1 O2 O 0.733(2) 0.400(2) 0.887(2) 0.126(4) Uani 0.557(8) 1 d PDU A 1 O3 O 0.602(2) 0.153(2) 0.8238(18) 0.145(4) Uani 0.557(8) 1 d PDU A 1 C22 C 0.557(2) 0.294(3) 0.988(2) 0.137(3) Uani 0.557(8) 1 d PDU A 1 S1' S 0.696(3) 0.288(2) 0.9404(19) 0.110(2) Uani 0.443(8) 1 d PDU A 2 F1' F 0.4501(19) 0.231(2) 0.979(2) 0.153(5) Uani 0.443(8) 1 d PDU A 2 F2' F 0.660(2) 0.403(3) 1.1431(17) 0.175(6) Uani 0.443(8) 1 d PDU A 2 F3' F 0.598(2) 0.448(2) 0.976(2) 0.162(5) Uani 0.443(8) 1 d PDU A 2 O1' O 0.8128(17) 0.406(3) 1.050(2) 0.127(4) Uani 0.443(8) 1 d PDU A 2 O2' O 0.695(3) 0.307(3) 0.828(2) 0.126(4) Uani 0.443(8) 1 d PDU A 2 O3' O 0.664(2) 0.154(2) 0.938(2) 0.114(4) Uani 0.443(8) 1 d PDU A 2 C22' C 0.5926(17) 0.346(3) 1.019(2) 0.148(4) Uani 0.443(8) 1 d PDU A 2 C1 C 1.0944(9) 0.8144(8) 0.5703(7) 0.0513(17) Uani 1 1 d . . . C2 C 1.0623(10) 0.7948(10) 0.4465(8) 0.060(2) Uani 1 1 d . . . H2 H 0.9698 0.7699 0.4054 0.072 Uiso 1 1 calc R . . C3 C 1.1645(11) 0.8113(11) 0.3838(9) 0.072(2) Uani 1 1 d . . . H3 H 1.1430 0.7986 0.3011 0.086 Uiso 1 1 calc R . . C4 C 1.3028(11) 0.8484(13) 0.4495(11) 0.079(3) Uani 1 1 d . . . H4 H 1.3741 0.8594 0.4095 0.095 Uiso 1 1 calc R . . C5 C 1.3328(10) 0.8679(11) 0.5680(11) 0.073(3) Uani 1 1 d . . . H5 H 1.4257 0.8934 0.6086 0.088 Uiso 1 1 calc R . . C6 C 1.2317(9) 0.8522(9) 0.6350(8) 0.0585(19) Uani 1 1 d . . . C7 C 1.2763(10) 0.8771(11) 0.7689(9) 0.073(2) Uani 1 1 d . . . H7A H 1.3791 0.9170 0.7969 0.109 Uiso 1 1 calc R . . H7B H 1.2288 0.7905 0.7781 0.109 Uiso 1 1 calc R . . H7C H 1.2494 0.9398 0.8173 0.109 Uiso 1 1 calc R . . C8 C 0.7855(8) 0.7171(9) 0.5244(7) 0.0544(18) Uani 1 1 d . . . C9 C 0.7389(10) 0.8074(11) 0.5163(9) 0.068(2) Uani 1 1 d . . . H9 H 0.7904 0.8992 0.5736 0.082 Uiso 1 1 calc R . . C10 C 0.6165(11) 0.7640(14) 0.4241(11) 0.088(3) Uani 1 1 d . . . H10 H 0.5897 0.8269 0.4152 0.106 Uiso 1 1 calc R . . C11 C 0.5384(13) 0.6292(18) 0.3487(12) 0.105(5) Uani 1 1 d . . . H11 H 0.4533 0.5986 0.2902 0.127 Uiso 1 1 calc R . . C12 C 0.5764(13) 0.5369(13) 0.3532(11) 0.089(3) Uani 1 1 d . . . H12 H 0.5185 0.4444 0.2982 0.107 Uiso 1 1 calc R . . C13 C 0.7062(10) 0.5786(9) 0.4423(8) 0.068(2) Uani 1 1 d . . . C14 C 0.7536(18) 0.4758(11) 0.4365(12) 0.118(5) Uani 1 1 d . . . H14A H 0.7389 0.4486 0.5048 0.177 Uiso 1 1 calc R . . H14B H 0.8542 0.5170 0.4410 0.177 Uiso 1 1 calc R . . H14C H 0.6981 0.3955 0.3601 0.177 Uiso 1 1 calc R . . C15 C 0.9914(8) 0.9557(8) 0.7491(7) 0.0499(16) Uani 1 1 d . . . C16 C 1.1070(10) 1.0735(9) 0.7508(9) 0.066(2) Uani 1 1 d . . . H16 H 1.1626 1.0628 0.6985 0.079 Uiso 1 1 calc R . . C17 C 1.1433(11) 1.2047(10) 0.8258(10) 0.076(3) Uani 1 1 d . . . H17 H 1.2211 1.2818 0.8239 0.092 Uiso 1 1 calc R . . C18 C 1.0639(14) 1.2201(12) 0.9026(10) 0.091(3) Uani 1 1 d . . . H18 H 1.0874 1.3090 0.9543 0.109 Uiso 1 1 calc R . . C19 C 0.9489(15) 1.1068(14) 0.9059(10) 0.086(3) Uani 1 1 d . . . H19 H 0.8968 1.1206 0.9608 0.103 Uiso 1 1 calc R . . C20 C 0.9084(10) 0.9727(10) 0.8298(8) 0.066(2) Uani 1 1 d . . . C21 C 0.7772(12) 0.8509(13) 0.8321(11) 0.087(3) Uani 1 1 d . . . H21A H 0.7035 0.8054 0.7545 0.130 Uiso 1 1 calc R . . H21B H 0.7413 0.8834 0.8979 0.130 Uiso 1 1 calc R . . H21C H 0.8033 0.7865 0.8453 0.130 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0715(3) 0.0528(2) 0.0624(2) 0.03199(17) 0.01831(17) 0.02647(18) P1 0.0520(10) 0.0430(10) 0.0512(10) 0.0216(8) 0.0154(8) 0.0233(9) O4 0.123(7) 0.090(6) 0.107(6) 0.072(5) 0.024(6) 0.047(5) S1 0.071(2) 0.122(3) 0.122(4) 0.080(3) 0.045(3) 0.045(2) F1 0.084(6) 0.174(8) 0.169(8) 0.078(7) 0.034(6) 0.059(6) F2 0.134(6) 0.165(7) 0.171(7) 0.054(7) 0.066(6) 0.064(6) F3 0.110(6) 0.168(7) 0.151(7) 0.092(6) 0.070(5) 0.046(6) O1 0.086(5) 0.136(6) 0.150(6) 0.066(5) 0.023(5) 0.063(5) O2 0.100(6) 0.133(6) 0.136(6) 0.081(6) 0.034(5) 0.033(6) O3 0.104(5) 0.140(6) 0.141(6) 0.053(5) 0.044(5) 0.023(5) C22 0.101(4) 0.154(5) 0.155(5) 0.072(5) 0.057(4) 0.053(4) S1' 0.081(3) 0.131(3) 0.134(4) 0.079(3) 0.045(3) 0.047(3) F1' 0.098(6) 0.175(7) 0.167(7) 0.069(7) 0.063(6) 0.047(6) F2' 0.141(8) 0.178(9) 0.170(9) 0.047(8) 0.059(7) 0.064(8) F3' 0.130(7) 0.160(7) 0.174(8) 0.059(7) 0.066(7) 0.056(7) O1' 0.093(6) 0.132(6) 0.153(7) 0.069(6) 0.021(6) 0.050(6) O2' 0.098(5) 0.133(6) 0.132(6) 0.071(5) 0.042(5) 0.034(5) O3' 0.089(5) 0.123(6) 0.145(6) 0.072(5) 0.035(5) 0.054(5) C22' 0.112(5) 0.162(6) 0.162(6) 0.068(6) 0.061(5) 0.057(5) C1 0.062(4) 0.043(4) 0.060(4) 0.023(3) 0.023(4) 0.032(4) C2 0.063(5) 0.064(5) 0.063(5) 0.029(4) 0.025(4) 0.037(4) C3 0.092(7) 0.078(6) 0.067(6) 0.034(5) 0.035(5) 0.054(6) C4 0.064(5) 0.097(8) 0.087(7) 0.037(6) 0.036(5) 0.046(6) C5 0.062(5) 0.069(6) 0.104(8) 0.046(6) 0.036(5) 0.034(5) C6 0.058(5) 0.051(4) 0.078(5) 0.033(4) 0.024(4) 0.031(4) C7 0.059(5) 0.080(7) 0.076(6) 0.033(5) 0.011(4) 0.033(5) C8 0.054(4) 0.051(4) 0.051(4) 0.020(4) 0.013(3) 0.021(4) C9 0.067(5) 0.071(6) 0.070(5) 0.025(5) 0.015(4) 0.040(5) C10 0.063(6) 0.109(10) 0.096(8) 0.049(7) 0.014(5) 0.044(6) C11 0.066(6) 0.132(13) 0.080(8) 0.022(8) -0.004(5) 0.039(8) C12 0.088(7) 0.069(7) 0.080(7) 0.022(6) 0.000(6) 0.026(6) C13 0.074(5) 0.044(4) 0.063(5) 0.021(4) 0.005(4) 0.014(4) C14 0.171(13) 0.054(6) 0.090(8) 0.002(6) -0.005(8) 0.054(8) C15 0.047(4) 0.043(4) 0.052(4) 0.016(3) 0.014(3) 0.019(3) C16 0.073(5) 0.049(5) 0.074(6) 0.018(4) 0.022(4) 0.032(4) C17 0.081(6) 0.049(5) 0.081(6) 0.015(5) 0.011(5) 0.028(5) C18 0.112(9) 0.066(7) 0.073(7) 0.000(5) 0.007(6) 0.050(7) C19 0.115(9) 0.095(9) 0.064(6) 0.019(6) 0.028(6) 0.074(8) C20 0.074(5) 0.070(6) 0.058(5) 0.026(4) 0.019(4) 0.041(5) C21 0.084(7) 0.112(9) 0.093(7) 0.058(7) 0.054(6) 0.055(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 O4 2.070(7) . ? Au1 P1 2.208(2) . ? P1 C15 1.815(8) . ? P1 C8 1.818(8) . ? P1 C1 1.827(8) . ? O4 H4B 0.8102 . ? O4 H4A 0.8192 . ? S1 O1 1.363(16) . ? S1 O3 1.438(17) . ? S1 O2 1.469(17) . ? S1 C22 1.715(18) . ? F1 C22 1.355(18) . ? F2 C22 1.322(18) . ? F3 C22 1.316(18) . ? S1' O2' 1.422(18) . ? S1' O3' 1.437(18) . ? S1' O1' 1.472(18) . ? S1' C22' 1.759(19) . ? F1' C22' 1.419(16) . ? F2' C22' 1.367(19) . ? F3' C22' 1.421(19) . ? C1 C6 1.391(11) . ? C1 C2 1.390(12) . ? C2 C3 1.375(13) . ? C2 H2 0.9300 . ? C3 C4 1.406(14) . ? C3 H3 0.9300 . ? C4 C5 1.330(15) . ? C4 H4 0.9300 . ? C5 C6 1.400(13) . ? C5 H5 0.9300 . ? C6 C7 1.502(13) . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 C9 1.379(12) . ? C8 C13 1.388(12) . ? C9 C10 1.392(13) . ? C9 H9 0.9300 . ? C10 C11 1.338(19) . ? C10 H10 0.9300 . ? C11 C12 1.327(19) . ? C11 H11 0.9300 . ? C12 C13 1.435(15) . ? C12 H12 0.9300 . ? C13 C14 1.488(15) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.381(12) . ? C15 C20 1.411(12) . ? C16 C17 1.363(12) . ? C16 H16 0.9300 . ? C17 C18 1.344(17) . ? C17 H17 0.9300 . ? C18 C19 1.372(19) . ? C18 H18 0.9300 . ? C19 C20 1.381(15) . ? C19 H19 0.9300 . ? C20 C21 1.510(15) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? 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 O4 Au1 P1 174.6(3) . . ? C15 P1 C8 106.3(4) . . ? C15 P1 C1 106.3(4) . . ? C8 P1 C1 106.7(4) . . ? C15 P1 Au1 113.6(3) . . ? C8 P1 Au1 113.9(3) . . ? C1 P1 Au1 109.5(3) . . ? Au1 O4 H4B 99.2 . . ? Au1 O4 H4A 150.1 . . ? H4B O4 H4A 100.4 . . ? O1 S1 O3 123.3(18) . . ? O1 S1 O2 106.5(17) . . ? O3 S1 O2 110.2(16) . . ? O1 S1 C22 117.0(15) . . ? O3 S1 C22 97.8(15) . . ? O2 S1 C22 99.3(15) . . ? F3 C22 F2 104(2) . . ? F3 C22 F1 114(2) . . ? F2 C22 F1 91.6(19) . . ? F3 C22 S1 114.2(16) . . ? F2 C22 S1 126.7(19) . . ? F1 C22 S1 104.6(16) . . ? O2' S1' O3' 118(2) . . ? O2' S1' O1' 115(2) . . ? O3' S1' O1' 114(2) . . ? O2' S1' C22' 112(2) . . ? O3' S1' C22' 111(2) . . ? O1' S1' C22' 80.9(9) . . ? F2' C22' F1' 115.1(17) . . ? F2' C22' F3' 111.9(18) . . ? F1' C22' F3' 111.3(15) . . ? F2' C22' S1' 107.7(11) . . ? F1' C22' S1' 107(2) . . ? F3' C22' S1' 102(2) . . ? C6 C1 C2 121.0(8) . . ? C6 C1 P1 120.8(6) . . ? C2 C1 P1 118.2(6) . . ? C3 C2 C1 121.4(8) . . ? C3 C2 H2 119.3 . . ? C1 C2 H2 119.3 . . ? C4 C3 C2 117.4(9) . . ? C4 C3 H3 121.3 . . ? C2 C3 H3 121.3 . . ? C5 C4 C3 120.8(9) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? C4 C5 C6 123.5(9) . . ? C4 C5 H5 118.3 . . ? C6 C5 H5 118.3 . . ? C1 C6 C5 116.0(8) . . ? C1 C6 C7 124.5(8) . . ? C5 C6 C7 119.5(8) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C9 C8 C13 119.7(8) . . ? C9 C8 P1 118.0(7) . . ? C13 C8 P1 122.2(7) . . ? C8 C9 C10 121.4(10) . . ? C8 C9 H9 119.3 . . ? C10 C9 H9 119.3 . . ? C11 C10 C9 118.0(12) . . ? C11 C10 H10 121.0 . . ? C9 C10 H10 121.0 . . ? C12 C11 C10 123.2(10) . . ? C12 C11 H11 118.4 . . ? C10 C11 H11 118.4 . . ? C11 C12 C13 120.6(11) . . ? C11 C12 H12 119.7 . . ? C13 C12 H12 119.7 . . ? C8 C13 C12 116.9(9) . . ? C8 C13 C14 123.8(9) . . ? C12 C13 C14 119.2(9) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C20 118.2(8) . . ? C16 C15 P1 119.8(6) . . ? C20 C15 P1 122.0(6) . . ? C17 C16 C15 123.0(9) . . ? C17 C16 H16 118.5 . . ? C15 C16 H16 118.5 . . ? C18 C17 C16 118.5(11) . . ? C18 C17 H17 120.8 . . ? C16 C17 H17 120.8 . . ? C17 C18 C19 121.1(10) . . ? C17 C18 H18 119.5 . . ? C19 C18 H18 119.5 . . ? C18 C19 C20 121.7(10) . . ? C18 C19 H19 119.2 . . ? C20 C19 H19 119.2 . . ? C19 C20 C15 117.6(10) . . ? C19 C20 C21 120.1(10) . . ? C15 C20 C21 122.3(9) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? 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 O4 Au1 P1 C15 -125(3) . . . . ? O4 Au1 P1 C8 113(3) . . . . ? O4 Au1 P1 C1 -7(3) . . . . ? O1 S1 C22 F3 -46(3) . . . . ? O3 S1 C22 F3 88(2) . . . . ? O2 S1 C22 F3 -160(2) . . . . ? O1 S1 C22 F2 86(3) . . . . ? O3 S1 C22 F2 -140(2) . . . . ? O2 S1 C22 F2 -28(3) . . . . ? O1 S1 C22 F1 -170.7(19) . . . . ? O3 S1 C22 F1 -37(2) . . . . ? O2 S1 C22 F1 75(2) . . . . ? O2' S1' C22' F2' -144(2) . . . . ? O3' S1' C22' F2' 82(2) . . . . ? O1' S1' C22' F2' -31(2) . . . . ? O2' S1' C22' F1' 91(2) . . . . ? O3' S1' C22' F1' -43(2) . . . . ? O1' S1' C22' F1' -155.2(19) . . . . ? O2' S1' C22' F3' -26(2) . . . . ? O3' S1' C22' F3' -160.0(19) . . . . ? O1' S1' C22' F3' 87.5(18) . . . . ? C15 P1 C1 C6 74.0(7) . . . . ? C8 P1 C1 C6 -172.9(6) . . . . ? Au1 P1 C1 C6 -49.2(7) . . . . ? C15 P1 C1 C2 -107.5(7) . . . . ? C8 P1 C1 C2 5.6(8) . . . . ? Au1 P1 C1 C2 129.4(6) . . . . ? C6 C1 C2 C3 0.2(14) . . . . ? P1 C1 C2 C3 -178.3(8) . . . . ? C1 C2 C3 C4 0.3(15) . . . . ? C2 C3 C4 C5 -0.8(17) . . . . ? C3 C4 C5 C6 0.7(18) . . . . ? C2 C1 C6 C5 -0.3(12) . . . . ? P1 C1 C6 C5 178.2(7) . . . . ? C2 C1 C6 C7 179.3(9) . . . . ? P1 C1 C6 C7 -2.2(12) . . . . ? C4 C5 C6 C1 -0.2(15) . . . . ? C4 C5 C6 C7 -179.8(11) . . . . ? C15 P1 C8 C9 12.6(8) . . . . ? C1 P1 C8 C9 -100.5(7) . . . . ? Au1 P1 C8 C9 138.6(7) . . . . ? C15 P1 C8 C13 -167.0(7) . . . . ? C1 P1 C8 C13 79.8(8) . . . . ? Au1 P1 C8 C13 -41.1(8) . . . . ? C13 C8 C9 C10 -2.5(15) . . . . ? P1 C8 C9 C10 177.9(8) . . . . ? C8 C9 C10 C11 4.9(17) . . . . ? C9 C10 C11 C12 -4(2) . . . . ? C10 C11 C12 C13 0(2) . . . . ? C9 C8 C13 C12 -0.9(14) . . . . ? P1 C8 C13 C12 178.7(8) . . . . ? C9 C8 C13 C14 174.7(11) . . . . ? P1 C8 C13 C14 -5.7(15) . . . . ? C11 C12 C13 C8 2.0(18) . . . . ? C11 C12 C13 C14 -173.8(14) . . . . ? C8 P1 C15 C16 -108.3(7) . . . . ? C1 P1 C15 C16 5.1(8) . . . . ? Au1 P1 C15 C16 125.6(7) . . . . ? C8 P1 C15 C20 71.6(7) . . . . ? C1 P1 C15 C20 -175.0(7) . . . . ? Au1 P1 C15 C20 -54.5(7) . . . . ? C20 C15 C16 C17 -0.6(14) . . . . ? P1 C15 C16 C17 179.3(7) . . . . ? C15 C16 C17 C18 0.8(16) . . . . ? C16 C17 C18 C19 0.0(17) . . . . ? C17 C18 C19 C20 -0.9(18) . . . . ? C18 C19 C20 C15 1.0(15) . . . . ? C18 C19 C20 C21 -177.3(10) . . . . ? C16 C15 C20 C19 -0.3(13) . . . . ? P1 C15 C20 C19 179.8(7) . . . . ? C16 C15 C20 C21 178.0(9) . . . . ? P1 C15 C20 C21 -1.9(12) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.613 _refine_diff_density_min -1.376 _refine_diff_density_rms 0.170 data_mo_dm12197_0m _database_code_depnum_ccdc_archive 'CCDC 892406' #TrackingRef '2a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C74 H60 Au4 F6 O8 P4 S2' _chemical_formula_weight 2167.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M I4(1)/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+1/4, x+3/4, z+3/4' 'y+1/4, -x+1/4, z+1/4' '-x, -y+1/2, z' 'x+1/2, y+1/2, z+1/2' '-y+3/4, x+5/4, z+5/4' 'y+3/4, -x+3/4, z+3/4' '-x+1/2, -y+1, z+1/2' '-x, -y, -z' 'y-1/4, -x-3/4, -z-3/4' '-y-1/4, x-1/4, -z-1/4' 'x, y-1/2, -z' '-x+1/2, -y+1/2, -z+1/2' 'y+1/4, -x-1/4, -z-1/4' '-y+1/4, x+1/4, -z+1/4' 'x+1/2, y, -z+1/2' _cell_length_a 20.4779(15) _cell_length_b 20.4779(15) _cell_length_c 34.934(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 14649.4(19) _cell_formula_units_Z 8 _cell_measurement_temperature 133(2) _cell_measurement_reflns_used 9998 _cell_measurement_theta_min 2.81 _cell_measurement_theta_max 30.08 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.965 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8240 _exptl_absorpt_coefficient_mu 8.200 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2908 _exptl_absorpt_correction_T_max 0.4944 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 133(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 71755 _diffrn_reflns_av_R_equivalents 0.0441 _diffrn_reflns_av_sigmaI/netI 0.0294 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -49 _diffrn_reflns_limit_l_max 45 _diffrn_reflns_theta_min 1.83 _diffrn_reflns_theta_max 30.53 _reflns_number_total 11209 _reflns_number_gt 8179 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0773P)^2^+357.8608P] 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 11209 _refine_ls_number_parameters 443 _refine_ls_number_restraints 48 _refine_ls_R_factor_all 0.0843 _refine_ls_R_factor_gt 0.0547 _refine_ls_wR_factor_ref 0.1713 _refine_ls_wR_factor_gt 0.1462 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.098 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.064075(15) 0.688351(15) 0.347955(9) 0.02981(9) Uani 1 1 d . . . Au2 Au 0.072554(17) 0.301766(18) 0.152531(9) 0.03663(10) Uani 1 1 d . . . P1 P 0.13869(11) 0.61723(12) 0.36694(7) 0.0337(5) Uani 1 1 d . . . P2 P 0.15461(12) 0.36516(11) 0.13523(7) 0.0361(5) Uani 1 1 d . . . O1 O 0.0000 0.7500 0.3216(2) 0.0331(18) Uani 1 2 d S . . O2 O 0.0000 0.2500 0.1782(3) 0.076(5) Uani 1 2 d S . . C37 C 0.01231(19) 0.7131(2) 0.21820(11) 0.0457(9) Uani 0.50 1 d P . 1 F1 F -0.0135(4) 0.6778(5) 0.1828(2) 0.078(3) Uani 0.50 1 d P A 1 F2 F -0.0187(5) 0.6849(7) 0.2530(3) 0.131(5) Uani 0.50 1 d P B 1 F3 F 0.0852(3) 0.7124(6) 0.2173(4) 0.117(4) Uani 0.50 1 d P C 1 C38 C 0.0248(2) 0.2780(2) 0.27854(15) 0.0557(11) Uani 0.50 1 d P . 1 F4 F -0.0188(6) 0.3337(5) 0.2684(4) 0.122(4) Uani 0.50 1 d P . 1 F5 F 0.0678(7) 0.2803(8) 0.3131(4) 0.194(6) Uani 0.50 1 d P D 1 F6 F 0.0458(6) 0.2334(5) 0.2462(3) 0.113(3) Uani 0.50 1 d P . 1 S1 S 0.01231(19) 0.7131(2) 0.21820(11) 0.0457(9) Uani 0.50 1 d PDU . 2 O3 O -0.0135(4) 0.6778(5) 0.1828(2) 0.078(3) Uani 0.50 1 d PDU E 2 O4 O -0.0187(5) 0.6849(7) 0.2530(3) 0.131(5) Uani 0.50 1 d PDU F 2 O5 O 0.0852(3) 0.7124(6) 0.2173(4) 0.117(4) Uani 0.50 1 d PDU G 2 S2 S 0.0248(2) 0.2780(2) 0.27854(15) 0.0557(11) Uani 0.50 1 d PDU . 2 O6 O -0.0188(6) 0.3337(5) 0.2684(4) 0.122(4) Uani 0.50 1 d PDU . 2 O7 O 0.0678(7) 0.2803(8) 0.3131(4) 0.194(6) Uani 0.50 1 d PDU H 2 O8 O 0.0458(6) 0.2334(5) 0.2462(3) 0.113(3) Uani 0.50 1 d PDU . 2 C1 C 0.1262(4) 0.5772(4) 0.4124(2) 0.0330(17) Uani 1 1 d . . . C2 C 0.0967(4) 0.6101(4) 0.4421(3) 0.0363(18) Uani 1 1 d . . . H2A H 0.0833 0.6541 0.4387 0.044 Uiso 1 1 calc R . . C3 C 0.0866(5) 0.5788(6) 0.4772(3) 0.047(2) Uani 1 1 d . . . H3A H 0.0657 0.6013 0.4975 0.056 Uiso 1 1 calc R . . C4 C 0.1067(5) 0.5157(6) 0.4822(3) 0.047(2) Uani 1 1 d . . . H4A H 0.1000 0.4948 0.5061 0.057 Uiso 1 1 calc R . . C5 C 0.1367(5) 0.4820(5) 0.4527(3) 0.045(2) Uani 1 1 d . . . H5A H 0.1503 0.4382 0.4565 0.054 Uiso 1 1 calc R . . C6 C 0.1470(4) 0.5121(5) 0.4175(3) 0.040(2) Uani 1 1 d . . . H6A H 0.1678 0.4892 0.3972 0.048 Uiso 1 1 calc R . . C7 C 0.1396(6) 0.5526(5) 0.3312(3) 0.043(2) Uani 1 1 d . . . C8 C 0.0829(6) 0.5173(6) 0.3252(4) 0.058(3) Uani 1 1 d . . . H8A H 0.0454 0.5257 0.3404 0.069 Uiso 1 1 calc R . . C9 C 0.0807(9) 0.4694(6) 0.2969(4) 0.074(4) Uani 1 1 d . . . H9A H 0.0424 0.4440 0.2932 0.089 Uiso 1 1 calc R . . C10 C 0.1356(11) 0.4594(7) 0.2740(4) 0.088(6) Uani 1 1 d . . . H10A H 0.1341 0.4281 0.2540 0.106 Uiso 1 1 calc R . . C11 C 0.1920(9) 0.4944(7) 0.2801(4) 0.075(5) Uani 1 1 d . . . H11A H 0.2292 0.4865 0.2646 0.090 Uiso 1 1 calc R . . C12 C 0.1947(7) 0.5410(5) 0.3087(3) 0.056(3) Uani 1 1 d . . . H12A H 0.2338 0.5649 0.3130 0.067 Uiso 1 1 calc R . . C13 C 0.2198(5) 0.6522(5) 0.3676(3) 0.040(2) Uani 1 1 d . . . C14 C 0.2358(6) 0.6974(5) 0.3387(3) 0.047(2) Uani 1 1 d . . . H14A H 0.2042 0.7105 0.3204 0.056 Uiso 1 1 calc R . . C15 C 0.2988(6) 0.7226(5) 0.3376(4) 0.055(3) Uani 1 1 d . . . H15A H 0.3105 0.7522 0.3178 0.066 Uiso 1 1 calc R . . C16 C 0.3443(6) 0.7054(7) 0.3645(5) 0.078(5) Uani 1 1 d . . . H16A H 0.3873 0.7224 0.3629 0.093 Uiso 1 1 calc R . . C17 C 0.3277(6) 0.6635(9) 0.3938(5) 0.091(6) Uani 1 1 d . . . H17A H 0.3591 0.6525 0.4128 0.109 Uiso 1 1 calc R . . C18 C 0.2653(5) 0.6372(7) 0.3958(4) 0.074(5) Uani 1 1 d . . . H18A H 0.2538 0.6091 0.4163 0.089 Uiso 1 1 calc R . . C19 C 0.1280(4) 0.4494(4) 0.1346(3) 0.0370(19) Uani 1 1 d . . . C20 C 0.1411(4) 0.4912(5) 0.1040(3) 0.040(2) Uani 1 1 d . . . H20A H 0.1661 0.4761 0.0829 0.048 Uiso 1 1 calc R . . C21 C 0.1178(5) 0.5544(5) 0.1043(3) 0.043(2) Uani 1 1 d . . . H21A H 0.1261 0.5826 0.0833 0.051 Uiso 1 1 calc R . . C22 C 0.0816(5) 0.5765(5) 0.1358(3) 0.047(2) Uani 1 1 d . . . H22A H 0.0661 0.6203 0.1363 0.056 Uiso 1 1 calc R . . C23 C 0.0685(5) 0.5360(5) 0.1659(3) 0.047(2) Uani 1 1 d . . . H23A H 0.0436 0.5514 0.1870 0.056 Uiso 1 1 calc R . . C24 C 0.0915(5) 0.4722(5) 0.1656(3) 0.048(2) Uani 1 1 d . . . H24A H 0.0825 0.4440 0.1866 0.057 Uiso 1 1 calc R . . C25 C 0.1950(6) 0.3504(4) 0.0900(3) 0.048(3) Uani 1 1 d . . . C26 C 0.1606(7) 0.3241(5) 0.0595(3) 0.058(3) Uani 1 1 d . . . H26A H 0.1157 0.3132 0.0619 0.070 Uiso 1 1 calc R . . C27 C 0.1935(9) 0.3142(5) 0.0254(3) 0.077(5) Uani 1 1 d . . . H27A H 0.1705 0.2961 0.0043 0.093 Uiso 1 1 calc R . . C28 C 0.2586(10) 0.3295(6) 0.0210(5) 0.094(7) Uani 1 1 d . . . H28A H 0.2801 0.3222 -0.0027 0.113 Uiso 1 1 calc R . . C29 C 0.2916(9) 0.3552(7) 0.0513(5) 0.088(6) Uani 1 1 d . . . H29A H 0.3363 0.3665 0.0484 0.105 Uiso 1 1 calc R . . C30 C 0.2612(7) 0.3654(6) 0.0861(4) 0.067(4) Uani 1 1 d . . . H30A H 0.2851 0.3824 0.1072 0.080 Uiso 1 1 calc R . . C31 C 0.2178(4) 0.3572(4) 0.1712(3) 0.040(2) Uani 1 1 d . . . C32 C 0.2448(5) 0.4103(5) 0.1901(3) 0.042(2) Uani 1 1 d . . . H32A H 0.2304 0.4534 0.1846 0.051 Uiso 1 1 calc R . . C33 C 0.2931(5) 0.3992(6) 0.2172(3) 0.049(2) Uani 1 1 d . . . H33A H 0.3126 0.4352 0.2299 0.059 Uiso 1 1 calc R . . C34 C 0.3133(5) 0.3364(6) 0.2258(4) 0.055(3) Uani 1 1 d . . . H34A H 0.3448 0.3293 0.2453 0.066 Uiso 1 1 calc R . . C35 C 0.2875(6) 0.2842(6) 0.2061(5) 0.066(4) Uani 1 1 d . . . H35A H 0.3034 0.2413 0.2107 0.079 Uiso 1 1 calc R . . C36 C 0.2390(5) 0.2944(5) 0.1798(4) 0.058(3) Uani 1 1 d . . . H36A H 0.2195 0.2581 0.1673 0.070 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.03189(16) 0.03233(16) 0.02521(16) 0.00034(11) 0.00236(11) 0.00539(11) Au2 0.03729(18) 0.0451(2) 0.02753(17) -0.00451(13) 0.00566(12) -0.01435(13) P1 0.0324(10) 0.0387(11) 0.0301(11) 0.0024(9) 0.0041(8) 0.0079(9) P2 0.0414(12) 0.0297(10) 0.0373(12) -0.0047(9) 0.0149(10) -0.0072(9) O1 0.042(5) 0.028(4) 0.029(4) 0.000 0.000 0.012(3) O2 0.059(7) 0.143(13) 0.027(5) 0.000 0.000 -0.059(8) C37 0.0366(18) 0.063(2) 0.0380(19) 0.0002(18) 0.0022(15) 0.0010(17) F1 0.072(5) 0.098(6) 0.064(5) -0.035(5) -0.007(4) 0.013(5) F2 0.099(8) 0.183(11) 0.109(8) 0.072(8) -0.015(6) -0.063(8) F3 0.061(6) 0.137(9) 0.153(10) 0.064(8) 0.034(6) 0.025(6) C38 0.051(2) 0.053(2) 0.063(3) -0.010(2) -0.005(2) 0.0095(19) F4 0.124(7) 0.104(7) 0.139(8) -0.002(7) 0.000(7) 0.014(6) F5 0.122(10) 0.184(12) 0.277(15) -0.152(11) -0.064(11) 0.043(9) F6 0.115(7) 0.111(7) 0.114(7) -0.006(6) 0.015(6) 0.018(6) S1 0.0366(18) 0.063(2) 0.0380(19) 0.0002(18) 0.0022(15) 0.0010(17) O3 0.072(5) 0.098(6) 0.064(5) -0.035(5) -0.007(4) 0.013(5) O4 0.099(8) 0.183(11) 0.109(8) 0.072(8) -0.015(6) -0.063(8) O5 0.061(6) 0.137(9) 0.153(10) 0.064(8) 0.034(6) 0.025(6) S2 0.051(2) 0.053(2) 0.063(3) -0.010(2) -0.005(2) 0.0095(19) O6 0.124(7) 0.104(7) 0.139(8) -0.002(7) 0.000(7) 0.014(6) O7 0.122(10) 0.184(12) 0.277(15) -0.152(11) -0.064(11) 0.043(9) O8 0.115(7) 0.111(7) 0.114(7) -0.006(6) 0.015(6) 0.018(6) C1 0.030(4) 0.040(4) 0.029(4) 0.002(3) -0.002(3) 0.002(3) C2 0.037(4) 0.036(4) 0.036(5) -0.003(3) -0.004(3) 0.004(3) C3 0.050(6) 0.062(6) 0.028(5) -0.002(4) -0.003(4) 0.006(5) C4 0.054(6) 0.062(6) 0.026(4) 0.014(4) -0.001(4) 0.001(5) C5 0.043(5) 0.051(6) 0.041(5) 0.013(4) -0.002(4) 0.008(4) C6 0.032(4) 0.049(5) 0.040(5) 0.004(4) 0.006(4) 0.010(4) C7 0.065(6) 0.042(5) 0.023(4) 0.000(3) 0.000(4) 0.020(4) C8 0.065(7) 0.055(6) 0.053(7) -0.010(5) -0.021(6) 0.016(5) C9 0.118(12) 0.052(7) 0.052(7) -0.003(6) -0.038(8) 0.014(7) C10 0.176(19) 0.058(8) 0.031(6) -0.008(5) -0.001(8) 0.026(10) C11 0.132(14) 0.053(7) 0.040(6) 0.003(5) 0.033(8) 0.015(8) C12 0.090(9) 0.037(5) 0.040(6) 0.007(4) 0.026(6) 0.016(5) C13 0.035(4) 0.044(5) 0.042(5) 0.010(4) 0.012(4) 0.008(4) C14 0.055(6) 0.038(5) 0.047(6) 0.006(4) 0.017(5) 0.005(4) C15 0.050(6) 0.043(5) 0.071(8) 0.015(5) 0.027(6) 0.005(4) C16 0.034(6) 0.074(9) 0.125(13) 0.039(9) 0.019(7) 0.000(5) C17 0.032(5) 0.122(13) 0.119(13) 0.078(11) -0.013(7) -0.013(7) C18 0.031(5) 0.089(9) 0.101(11) 0.062(9) 0.001(6) -0.001(5) C19 0.036(4) 0.032(4) 0.043(5) -0.004(4) 0.012(4) -0.003(3) C20 0.032(4) 0.041(5) 0.047(5) -0.002(4) 0.006(4) -0.004(3) C21 0.045(5) 0.040(5) 0.043(5) 0.004(4) 0.006(4) 0.002(4) C22 0.046(5) 0.042(5) 0.053(6) -0.002(4) 0.007(5) 0.007(4) C23 0.049(6) 0.043(5) 0.048(6) 0.000(4) 0.018(5) 0.013(4) C24 0.054(6) 0.045(5) 0.044(6) 0.004(4) 0.015(5) 0.004(4) C25 0.073(7) 0.024(4) 0.047(6) 0.003(4) 0.028(5) -0.005(4) C26 0.103(10) 0.029(4) 0.042(6) -0.005(4) 0.031(6) -0.009(5) C27 0.159(15) 0.035(5) 0.037(6) -0.001(4) 0.042(8) 0.003(7) C28 0.157(17) 0.043(7) 0.082(10) 0.007(7) 0.086(12) 0.014(8) C29 0.114(13) 0.051(7) 0.098(12) 0.004(7) 0.080(11) 0.003(7) C30 0.082(9) 0.042(6) 0.077(9) -0.007(5) 0.051(7) -0.017(6) C31 0.033(4) 0.035(4) 0.051(6) -0.001(4) 0.018(4) -0.006(3) C32 0.049(5) 0.035(4) 0.042(5) -0.007(4) 0.010(4) 0.000(4) C33 0.044(5) 0.052(6) 0.053(6) -0.015(5) 0.006(5) 0.001(4) C34 0.035(5) 0.067(7) 0.064(7) -0.008(6) 0.004(5) 0.006(5) C35 0.048(6) 0.040(6) 0.110(11) 0.010(6) -0.006(7) 0.005(5) C36 0.040(5) 0.029(5) 0.106(10) 0.001(5) -0.002(6) 0.000(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 O1 2.041(4) . ? Au1 P1 2.213(2) . ? Au1 Au1 3.1939(5) 14_466 ? Au1 Au1 3.1939(5) 11_666 ? Au2 O2 2.033(5) . ? Au2 P2 2.208(2) . ? Au2 Au2 3.2191(6) 15 ? Au2 Au2 3.2191(6) 10_566 ? P1 C1 1.806(9) . ? P1 C13 1.808(10) . ? P1 C7 1.819(10) . ? P2 C19 1.810(9) . ? P2 C25 1.810(10) . ? P2 C31 1.812(11) . ? O1 Au1 2.041(4) 4_565 ? O2 Au2 2.033(5) 4 ? C37 F2 1.487(7) . ? C37 F3 1.493(7) . ? C37 F1 1.526(7) . ? C37 C37 1.593(9) 4_565 ? C38 F4 1.491(8) . ? C38 F5 1.496(8) . ? C38 F6 1.516(8) . ? C38 C38 1.534(10) 4 ? C38 F6 1.852(12) 4 ? F4 F6 1.673(18) 4 ? F6 F4 1.673(18) 4 ? F6 C38 1.852(12) 4 ? C1 C2 1.376(12) . ? C1 C6 1.410(13) . ? C2 C3 1.400(14) . ? C2 H2A 0.9500 . ? C3 C4 1.367(15) . ? C3 H3A 0.9500 . ? C4 C5 1.382(15) . ? C4 H4A 0.9500 . ? C5 C6 1.394(13) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 C8 1.383(17) . ? C7 C12 1.397(15) . ? C8 C9 1.393(17) . ? C8 H8A 0.9500 . ? C9 C10 1.40(2) . ? C9 H9A 0.9500 . ? C10 C11 1.37(2) . ? C10 H10A 0.9500 . ? C11 C12 1.383(18) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 C18 1.389(16) . ? C13 C14 1.409(13) . ? C14 C15 1.389(16) . ? C14 H14A 0.9500 . ? C15 C16 1.37(2) . ? C15 H15A 0.9500 . ? C16 C17 1.381(18) . ? C16 H16A 0.9500 . ? C17 C18 1.386(16) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 C20 1.395(13) . ? C19 C24 1.398(13) . ? C20 C21 1.379(14) . ? C20 H20A 0.9500 . ? C21 C22 1.403(14) . ? C21 H21A 0.9500 . ? C22 C23 1.366(15) . ? C22 H22A 0.9500 . ? C23 C24 1.389(14) . ? C23 H23A 0.9500 . ? C24 H24A 0.9500 . ? C25 C26 1.386(17) . ? C25 C30 1.396(17) . ? C26 C27 1.384(15) . ? C26 H26A 0.9500 . ? C27 C28 1.38(2) . ? C27 H27A 0.9500 . ? C28 C29 1.36(3) . ? C28 H28A 0.9500 . ? C29 C30 1.382(17) . ? C29 H29A 0.9500 . ? C30 H30A 0.9500 . ? C31 C32 1.386(13) . ? C31 C36 1.389(14) . ? C32 C33 1.387(15) . ? C32 H32A 0.9500 . ? C33 C34 1.384(16) . ? C33 H33A 0.9500 . ? C34 C35 1.377(17) . ? C34 H34A 0.9500 . ? C35 C36 1.368(18) . ? C35 H35A 0.9500 . ? C36 H36A 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Au1 P1 170.6(2) . . ? O1 Au1 Au1 76.04(18) . 14_466 ? P1 Au1 Au1 111.66(6) . 14_466 ? O1 Au1 Au1 76.04(18) . 11_666 ? P1 Au1 Au1 111.35(7) . 11_666 ? Au1 Au1 Au1 69.509(11) 14_466 11_666 ? O2 Au2 P2 169.5(3) . . ? O2 Au2 Au2 75.8(2) . 15 ? P2 Au2 Au2 111.13(7) . 15 ? O2 Au2 Au2 75.8(2) . 10_566 ? P2 Au2 Au2 113.71(6) . 10_566 ? Au2 Au2 Au2 69.079(11) 15 10_566 ? C1 P1 C13 107.4(4) . . ? C1 P1 C7 105.9(4) . . ? C13 P1 C7 106.8(5) . . ? C1 P1 Au1 117.7(3) . . ? C13 P1 Au1 112.2(3) . . ? C7 P1 Au1 106.3(3) . . ? C19 P2 C25 106.6(4) . . ? C19 P2 C31 108.0(4) . . ? C25 P2 C31 105.3(5) . . ? C19 P2 Au2 109.6(3) . . ? C25 P2 Au2 119.3(4) . . ? C31 P2 Au2 107.5(3) . . ? Au1 O1 Au1 126.3(4) 4_565 . ? Au2 O2 Au2 127.7(6) 4 . ? F2 C37 F3 116.2(7) . . ? F2 C37 F1 109.2(6) . . ? F3 C37 F1 108.9(6) . . ? F2 C37 C37 103.5(7) . 4_565 ? F3 C37 C37 109.0(6) . 4_565 ? F1 C37 C37 109.9(4) . 4_565 ? F4 C38 F5 121.4(7) . . ? F4 C38 F6 116.9(7) . . ? F5 C38 F6 117.0(7) . . ? F4 C38 C38 100.1(7) . 4 ? F5 C38 C38 114.4(8) . 4 ? F6 C38 C38 74.8(6) . 4 ? F4 C38 F6 58.9(6) . 4 ? F5 C38 F6 163.2(10) . 4 ? F6 C38 F6 71.9(8) . 4 ? C38 C38 F6 52.2(4) 4 4 ? C38 F4 F6 71.4(6) . 4 ? C38 F6 F4 93.2(7) . 4 ? C38 F6 C38 53.0(5) . 4 ? F4 F6 C38 49.7(5) 4 4 ? C2 C1 C6 120.1(8) . . ? C2 C1 P1 120.1(7) . . ? C6 C1 P1 119.8(7) . . ? C1 C2 C3 120.0(9) . . ? C1 C2 H2A 120.0 . . ? C3 C2 H2A 120.0 . . ? C4 C3 C2 120.1(9) . . ? C4 C3 H3A 120.0 . . ? C2 C3 H3A 120.0 . . ? C3 C4 C5 120.6(9) . . ? C3 C4 H4A 119.7 . . ? C5 C4 H4A 119.7 . . ? C4 C5 C6 120.3(9) . . ? C4 C5 H5A 119.8 . . ? C6 C5 H5A 119.8 . . ? C5 C6 C1 118.8(9) . . ? C5 C6 H6A 120.6 . . ? C1 C6 H6A 120.6 . . ? C8 C7 C12 120.3(10) . . ? C8 C7 P1 118.5(8) . . ? C12 C7 P1 121.2(9) . . ? C7 C8 C9 120.2(13) . . ? C7 C8 H8A 119.9 . . ? C9 C8 H8A 119.9 . . ? C8 C9 C10 118.9(15) . . ? C8 C9 H9A 120.6 . . ? C10 C9 H9A 120.6 . . ? C11 C10 C9 120.8(13) . . ? C11 C10 H10A 119.6 . . ? C9 C10 H10A 119.6 . . ? C10 C11 C12 120.4(14) . . ? C10 C11 H11A 119.8 . . ? C12 C11 H11A 119.8 . . ? C11 C12 C7 119.4(14) . . ? C11 C12 H12A 120.3 . . ? C7 C12 H12A 120.3 . . ? C18 C13 C14 119.7(10) . . ? C18 C13 P1 122.6(8) . . ? C14 C13 P1 117.7(8) . . ? C15 C14 C13 118.8(11) . . ? C15 C14 H14A 120.6 . . ? C13 C14 H14A 120.6 . . ? C16 C15 C14 121.0(10) . . ? C16 C15 H15A 119.5 . . ? C14 C15 H15A 119.5 . . ? C15 C16 C17 120.2(11) . . ? C15 C16 H16A 119.9 . . ? C17 C16 H16A 119.9 . . ? C16 C17 C18 120.3(12) . . ? C16 C17 H17A 119.9 . . ? C18 C17 H17A 119.9 . . ? C17 C18 C13 119.9(11) . . ? C17 C18 H18A 120.1 . . ? C13 C18 H18A 120.1 . . ? C20 C19 C24 119.6(9) . . ? C20 C19 P2 122.4(7) . . ? C24 C19 P2 118.0(7) . . ? C21 C20 C19 120.2(9) . . ? C21 C20 H20A 119.9 . . ? C19 C20 H20A 119.9 . . ? C20 C21 C22 119.5(9) . . ? C20 C21 H21A 120.2 . . ? C22 C21 H21A 120.2 . . ? C23 C22 C21 120.7(10) . . ? C23 C22 H22A 119.6 . . ? C21 C22 H22A 119.6 . . ? C22 C23 C24 120.0(9) . . ? C22 C23 H23A 120.0 . . ? C24 C23 H23A 120.0 . . ? C23 C24 C19 120.0(10) . . ? C23 C24 H24A 120.0 . . ? C19 C24 H24A 120.0 . . ? C26 C25 C30 120.3(10) . . ? C26 C25 P2 120.2(9) . . ? C30 C25 P2 119.5(10) . . ? C27 C26 C25 118.0(13) . . ? C27 C26 H26A 121.0 . . ? C25 C26 H26A 121.0 . . ? C28 C27 C26 122.3(15) . . ? C28 C27 H27A 118.8 . . ? C26 C27 H27A 118.8 . . ? C29 C28 C27 118.8(12) . . ? C29 C28 H28A 120.6 . . ? C27 C28 H28A 120.6 . . ? C28 C29 C30 121.3(15) . . ? C28 C29 H29A 119.4 . . ? C30 C29 H29A 119.4 . . ? C29 C30 C25 119.3(15) . . ? C29 C30 H30A 120.3 . . ? C25 C30 H30A 120.3 . . ? C32 C31 C36 119.9(11) . . ? C32 C31 P2 122.9(8) . . ? C36 C31 P2 117.2(8) . . ? C31 C32 C33 118.7(10) . . ? C31 C32 H32A 120.6 . . ? C33 C32 H32A 120.6 . . ? C34 C33 C32 120.8(10) . . ? C34 C33 H33A 119.6 . . ? C32 C33 H33A 119.6 . . ? C35 C34 C33 120.0(12) . . ? C35 C34 H34A 120.0 . . ? C33 C34 H34A 120.0 . . ? C36 C35 C34 119.5(11) . . ? C36 C35 H35A 120.2 . . ? C34 C35 H35A 120.2 . . ? C35 C36 C31 120.9(11) . . ? C35 C36 H36A 119.5 . . ? C31 C36 H36A 119.5 . . ? 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 O1 Au1 P1 C1 -152.6(4) . . . . ? Au1 Au1 P1 C1 -8.8(4) 14_466 . . . ? Au1 Au1 P1 C1 66.8(3) 11_666 . . . ? O1 Au1 P1 C13 82.1(6) . . . . ? Au1 Au1 P1 C13 -134.1(4) 14_466 . . . ? Au1 Au1 P1 C13 -58.5(4) 11_666 . . . ? O1 Au1 P1 C7 -34.3(6) . . . . ? Au1 Au1 P1 C7 109.6(4) 14_466 . . . ? Au1 Au1 P1 C7 -174.9(4) 11_666 . . . ? O2 Au2 P2 C19 -74.2(6) . . . . ? Au2 Au2 P2 C19 55.9(4) 15 . . . ? Au2 Au2 P2 C19 131.5(4) 10_566 . . . ? O2 Au2 P2 C25 162.7(6) . . . . ? Au2 Au2 P2 C25 -67.3(5) 15 . . . ? Au2 Au2 P2 C25 8.4(5) 10_566 . . . ? O2 Au2 P2 C31 43.0(6) . . . . ? Au2 Au2 P2 C31 173.1(3) 15 . . . ? Au2 Au2 P2 C31 -111.3(3) 10_566 . . . ? P1 Au1 O1 Au1 -178.5(4) . . . 4_565 ? Au1 Au1 O1 Au1 35.97(3) 14_466 . . 4_565 ? Au1 Au1 O1 Au1 -35.97(3) 11_666 . . 4_565 ? P2 Au2 O2 Au2 168.4(5) . . . 4 ? Au2 Au2 O2 Au2 35.79(4) 15 . . 4 ? Au2 Au2 O2 Au2 -35.79(4) 10_566 . . 4 ? F5 C38 F4 F6 -160.3(11) . . . 4 ? F6 C38 F4 F6 44.5(11) . . . 4 ? C38 C38 F4 F6 -33.4(6) 4 . . 4 ? F4 C38 F6 F4 -125.4(6) . . . 4 ? F5 C38 F6 F4 78.3(12) . . . 4 ? C38 C38 F6 F4 -31.6(6) 4 . . 4 ? F6 C38 F6 F4 -86.2(9) 4 . . 4 ? F4 C38 F6 C38 -93.7(8) . . . 4 ? F5 C38 F6 C38 110.0(10) . . . 4 ? F6 C38 F6 C38 -54.6(5) 4 . . 4 ? C13 P1 C1 C2 93.4(8) . . . . ? C7 P1 C1 C2 -152.9(8) . . . . ? Au1 P1 C1 C2 -34.3(8) . . . . ? C13 P1 C1 C6 -86.2(8) . . . . ? C7 P1 C1 C6 27.5(9) . . . . ? Au1 P1 C1 C6 146.1(6) . . . . ? C6 C1 C2 C3 -0.9(14) . . . . ? P1 C1 C2 C3 179.5(7) . . . . ? C1 C2 C3 C4 0.9(15) . . . . ? C2 C3 C4 C5 -0.5(17) . . . . ? C3 C4 C5 C6 0.2(17) . . . . ? C4 C5 C6 C1 -0.3(15) . . . . ? C2 C1 C6 C5 0.6(14) . . . . ? P1 C1 C6 C5 -179.7(7) . . . . ? C1 P1 C7 C8 65.3(9) . . . . ? C13 P1 C7 C8 179.5(8) . . . . ? Au1 P1 C7 C8 -60.6(8) . . . . ? C1 P1 C7 C12 -118.4(8) . . . . ? C13 P1 C7 C12 -4.2(9) . . . . ? Au1 P1 C7 C12 115.7(8) . . . . ? C12 C7 C8 C9 0.7(16) . . . . ? P1 C7 C8 C9 177.0(9) . . . . ? C7 C8 C9 C10 -2.2(18) . . . . ? C8 C9 C10 C11 2(2) . . . . ? C9 C10 C11 C12 -1(2) . . . . ? C10 C11 C12 C7 -0.4(19) . . . . ? C8 C7 C12 C11 0.7(16) . . . . ? P1 C7 C12 C11 -175.6(9) . . . . ? C1 P1 C13 C18 11.5(12) . . . . ? C7 P1 C13 C18 -101.7(11) . . . . ? Au1 P1 C13 C18 142.3(10) . . . . ? C1 P1 C13 C14 -166.9(8) . . . . ? C7 P1 C13 C14 79.9(9) . . . . ? Au1 P1 C13 C14 -36.2(9) . . . . ? C18 C13 C14 C15 4.5(17) . . . . ? P1 C13 C14 C15 -176.9(8) . . . . ? C13 C14 C15 C16 -1.8(18) . . . . ? C14 C15 C16 C17 -1(2) . . . . ? C15 C16 C17 C18 1(3) . . . . ? C16 C17 C18 C13 1(3) . . . . ? C14 C13 C18 C17 -4(2) . . . . ? P1 C13 C18 C17 177.2(14) . . . . ? C25 P2 C19 C20 -2.1(10) . . . . ? C31 P2 C19 C20 110.7(9) . . . . ? Au2 P2 C19 C20 -132.5(7) . . . . ? C25 P2 C19 C24 176.1(9) . . . . ? C31 P2 C19 C24 -71.1(9) . . . . ? Au2 P2 C19 C24 45.8(9) . . . . ? C24 C19 C20 C21 -0.5(15) . . . . ? P2 C19 C20 C21 177.7(8) . . . . ? C19 C20 C21 C22 0.9(15) . . . . ? C20 C21 C22 C23 -1.0(17) . . . . ? C21 C22 C23 C24 0.7(18) . . . . ? C22 C23 C24 C19 -0.2(18) . . . . ? C20 C19 C24 C23 0.1(16) . . . . ? P2 C19 C24 C23 -178.2(9) . . . . ? C19 P2 C25 C26 -94.4(9) . . . . ? C31 P2 C25 C26 150.9(8) . . . . ? Au2 P2 C25 C26 30.2(10) . . . . ? C19 P2 C25 C30 85.9(10) . . . . ? C31 P2 C25 C30 -28.7(10) . . . . ? Au2 P2 C25 C30 -149.5(8) . . . . ? C30 C25 C26 C27 -0.8(16) . . . . ? P2 C25 C26 C27 179.5(8) . . . . ? C25 C26 C27 C28 0.0(18) . . . . ? C26 C27 C28 C29 0(2) . . . . ? C27 C28 C29 C30 1(2) . . . . ? C28 C29 C30 C25 -2(2) . . . . ? C26 C25 C30 C29 1.6(18) . . . . ? P2 C25 C30 C29 -178.7(10) . . . . ? C19 P2 C31 C32 -7.9(9) . . . . ? C25 P2 C31 C32 105.8(8) . . . . ? Au2 P2 C31 C32 -126.0(7) . . . . ? C19 P2 C31 C36 171.9(8) . . . . ? C25 P2 C31 C36 -74.5(9) . . . . ? Au2 P2 C31 C36 53.7(9) . . . . ? C36 C31 C32 C33 0.5(15) . . . . ? P2 C31 C32 C33 -179.8(7) . . . . ? C31 C32 C33 C34 -1.3(16) . . . . ? C32 C33 C34 C35 3.2(17) . . . . ? C33 C34 C35 C36 -4(2) . . . . ? C34 C35 C36 C31 4(2) . . . . ? C32 C31 C36 C35 -1.7(18) . . . . ? P2 C31 C36 C35 178.6(10) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 30.53 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 3.688 _refine_diff_density_min -2.117 _refine_diff_density_rms 0.230 data_mo_dm12218_0m _database_code_depnum_ccdc_archive 'CCDC 892407' #TrackingRef '2b.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C74 H62 Au4 F6 O8 P4 S2' _chemical_formula_weight 2169.10 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.7057(9) _cell_length_b 13.5981(11) _cell_length_c 23.7768(19) _cell_angle_alpha 81.7100(10) _cell_angle_beta 82.2150(10) _cell_angle_gamma 73.7290(10) _cell_volume 3577.1(5) _cell_formula_units_Z 2 _cell_measurement_temperature 133(2) _cell_measurement_reflns_used 9899 _cell_measurement_theta_min 2.61 _cell_measurement_theta_max 30.49 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.014 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2064 _exptl_absorpt_coefficient_mu 8.396 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1873 _exptl_absorpt_correction_T_max 0.3657 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 133(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 34935 _diffrn_reflns_av_R_equivalents 0.0248 _diffrn_reflns_av_sigmaI/netI 0.0438 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 30.49 _reflns_number_total 21437 _reflns_number_gt 18352 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0271P)^2^+14.7306P] 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 21437 _refine_ls_number_parameters 883 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0411 _refine_ls_R_factor_gt 0.0313 _refine_ls_wR_factor_ref 0.0727 _refine_ls_wR_factor_gt 0.0692 _refine_ls_goodness_of_fit_ref 0.948 _refine_ls_restrained_S_all 0.948 _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 0.673437(13) 0.367516(11) 0.276817(6) 0.01418(3) Uani 1 1 d . . . Au2 Au 0.759781(14) 0.293580(11) 0.156948(6) 0.01598(3) Uani 1 1 d . . . Au3 Au 0.942048(14) 0.147987(11) 0.254862(6) 0.01622(3) Uani 1 1 d . . . Au4 Au 0.648115(15) 0.133061(12) 0.277869(7) 0.02044(4) Uani 1 1 d . . . P1 P 0.48994(9) 0.47268(8) 0.27604(4) 0.01410(18) Uani 1 1 d . . . P2 P 0.85616(9) 0.39593(8) 0.10146(4) 0.01484(18) Uani 1 1 d . . . P3 P 1.05716(10) -0.00633(8) 0.23755(4) 0.01654(19) Uani 1 1 d . . . P4 P 0.59777(11) 0.07462(8) 0.36663(5) 0.0222(2) Uani 1 1 d . . . S1 S 0.84917(10) 0.44849(8) 0.38144(4) 0.02011(19) Uani 1 1 d . . . S2 S 0.60399(10) 0.16825(9) 0.05575(5) 0.0246(2) Uani 1 1 d . . . F1 F 0.9303(3) 0.3978(2) 0.48187(12) 0.0348(7) Uani 1 1 d . . . F2 F 0.8514(3) 0.5610(2) 0.46139(14) 0.0409(8) Uani 1 1 d . . . F3 F 1.0260(3) 0.4880(2) 0.42228(15) 0.0376(7) Uani 1 1 d . . . F4 F 0.6496(3) -0.0110(2) 0.11749(15) 0.0391(7) Uani 1 1 d . . . F5 F 0.5004(3) 0.0169(3) 0.06813(17) 0.0459(9) Uani 1 1 d . . . F6 F 0.6804(3) -0.0190(3) 0.02665(16) 0.0459(9) Uani 1 1 d . . . O1 O 0.8527(3) 0.2904(2) 0.27873(13) 0.0211(6) Uani 1 1 d . . . H1A H 0.9002 0.3262 0.2926 0.025 Uiso 1 1 calc R . . O2 O 0.6786(3) 0.1731(2) 0.19213(11) 0.0170(6) Uani 1 1 d . . . H2A H 0.6554 0.1361 0.1666 0.020 Uiso 1 1 calc R . . O3 O 0.7331(3) 0.4419(3) 0.40696(16) 0.0343(8) Uani 1 1 d . . . O4 O 0.8515(4) 0.5337(3) 0.33868(15) 0.0377(9) Uani 1 1 d . . . O5 O 0.9303(3) 0.3508(2) 0.36708(14) 0.0259(7) Uani 1 1 d . . . O6 O 0.7280(3) 0.1668(3) 0.05356(15) 0.0298(7) Uani 1 1 d . . . O7 O 0.5315(3) 0.2065(3) 0.10684(16) 0.0346(8) Uani 1 1 d . . . O8 O 0.5500(4) 0.2035(3) 0.00350(19) 0.0507(11) Uani 1 1 d . . . C1 C 0.4337(4) 0.5251(3) 0.34340(16) 0.0169(7) Uani 1 1 d . . . C2 C 0.4586(4) 0.4617(4) 0.39388(19) 0.0262(9) Uani 1 1 d . . . H2 H 0.5102 0.3940 0.3931 0.031 Uiso 1 1 calc R . . C3 C 0.4077(5) 0.4982(4) 0.4455(2) 0.0340(11) Uani 1 1 d . . . H3 H 0.4225 0.4544 0.4801 0.041 Uiso 1 1 calc R . . C4 C 0.3356(5) 0.5973(5) 0.4471(2) 0.0346(12) Uani 1 1 d . . . H4 H 0.3021 0.6220 0.4827 0.042 Uiso 1 1 calc R . . C5 C 0.3123(5) 0.6604(4) 0.3968(2) 0.0306(10) Uani 1 1 d . . . H5 H 0.2625 0.7287 0.3979 0.037 Uiso 1 1 calc R . . C6 C 0.3608(4) 0.6252(3) 0.3449(2) 0.0238(9) Uani 1 1 d . . . H6 H 0.3444 0.6689 0.3103 0.029 Uiso 1 1 calc R . . C7 C 0.3743(4) 0.4207(3) 0.25914(17) 0.0167(7) Uani 1 1 d . . . C8 C 0.2587(4) 0.4443(3) 0.28751(19) 0.0225(8) Uani 1 1 d . . . H8 H 0.2409 0.4852 0.3184 0.027 Uiso 1 1 calc R . . C9 C 0.1702(4) 0.4085(4) 0.2709(2) 0.0270(9) Uani 1 1 d . . . H9 H 0.0922 0.4243 0.2906 0.032 Uiso 1 1 calc R . . C10 C 0.1954(4) 0.3499(4) 0.2256(2) 0.0267(9) Uani 1 1 d . . . H10 H 0.1343 0.3261 0.2140 0.032 Uiso 1 1 calc R . . C11 C 0.3093(4) 0.3257(3) 0.1973(2) 0.0263(9) Uani 1 1 d . . . H11 H 0.3262 0.2851 0.1663 0.032 Uiso 1 1 calc R . . C12 C 0.3982(4) 0.3602(3) 0.21378(19) 0.0199(8) Uani 1 1 d . . . H12 H 0.4763 0.3428 0.1943 0.024 Uiso 1 1 calc R . . C13 C 0.4958(4) 0.5818(3) 0.22257(17) 0.0173(7) Uani 1 1 d . . . C14 C 0.4241(4) 0.6078(3) 0.17770(19) 0.0250(9) Uani 1 1 d . . . H14 H 0.3656 0.5722 0.1761 0.030 Uiso 1 1 calc R . . C15 C 0.4386(5) 0.6865(4) 0.1350(2) 0.0318(11) Uani 1 1 d . . . H15 H 0.3915 0.7032 0.1037 0.038 Uiso 1 1 calc R . . C16 C 0.5210(5) 0.7399(4) 0.1381(2) 0.0340(12) Uani 1 1 d . . . H16 H 0.5297 0.7944 0.1094 0.041 Uiso 1 1 calc R . . C17 C 0.5907(5) 0.7145(4) 0.1828(2) 0.0328(11) Uani 1 1 d . . . H17 H 0.6474 0.7517 0.1848 0.039 Uiso 1 1 calc R . . C18 C 0.5793(4) 0.6346(4) 0.2251(2) 0.0261(9) Uani 1 1 d . . . H18 H 0.6287 0.6167 0.2556 0.031 Uiso 1 1 calc R . . C19 C 0.8747(4) 0.5107(3) 0.12594(17) 0.0166(7) Uani 1 1 d . . . C20 C 0.8917(4) 0.5102(3) 0.18222(17) 0.0198(8) Uani 1 1 d . . . H20 H 0.8901 0.4509 0.2086 0.024 Uiso 1 1 calc R . . C21 C 0.9113(4) 0.5966(4) 0.2005(2) 0.0261(9) Uani 1 1 d . . . H21 H 0.9237 0.5961 0.2392 0.031 Uiso 1 1 calc R . . C22 C 0.9125(4) 0.6830(3) 0.1619(2) 0.0253(9) Uani 1 1 d . . . H22 H 0.9249 0.7421 0.1744 0.030 Uiso 1 1 calc R . . C23 C 0.8960(4) 0.6839(3) 0.10557(19) 0.0251(9) Uani 1 1 d . . . H23 H 0.8983 0.7431 0.0793 0.030 Uiso 1 1 calc R . . C24 C 0.8759(4) 0.5978(3) 0.08712(18) 0.0208(8) Uani 1 1 d . . . H24 H 0.8632 0.5986 0.0484 0.025 Uiso 1 1 calc R . . C25 C 0.7824(4) 0.4398(3) 0.03691(17) 0.0163(7) Uani 1 1 d . . . C26 C 0.6722(4) 0.5148(3) 0.0400(2) 0.0241(9) Uani 1 1 d . . . H26 H 0.6403 0.5426 0.0750 0.029 Uiso 1 1 calc R . . C27 C 0.6100(5) 0.5485(4) -0.0075(2) 0.0309(10) Uani 1 1 d . . . H27 H 0.5363 0.6005 -0.0054 0.037 Uiso 1 1 calc R . . C28 C 0.6546(5) 0.5066(4) -0.0581(2) 0.0327(11) Uani 1 1 d . . . H28 H 0.6112 0.5296 -0.0906 0.039 Uiso 1 1 calc R . . C29 C 0.7618(5) 0.4318(4) -0.0617(2) 0.0315(11) Uani 1 1 d . . . H29 H 0.7918 0.4030 -0.0966 0.038 Uiso 1 1 calc R . . C30 C 0.8267(4) 0.3981(3) -0.01397(18) 0.0219(8) Uani 1 1 d . . . H30 H 0.9008 0.3468 -0.0165 0.026 Uiso 1 1 calc R . . C31 C 1.0045(4) 0.3168(3) 0.08172(16) 0.0146(7) Uani 1 1 d . . . C32 C 1.1074(4) 0.3503(3) 0.07908(17) 0.0190(8) Uani 1 1 d . . . H32 H 1.1015 0.4180 0.0872 0.023 Uiso 1 1 calc R . . C33 C 1.2184(4) 0.2848(3) 0.06456(19) 0.0230(8) Uani 1 1 d . . . H33 H 1.2884 0.3079 0.0628 0.028 Uiso 1 1 calc R . . C34 C 1.2284(4) 0.1857(3) 0.05259(19) 0.0223(8) Uani 1 1 d . . . H34 H 1.3048 0.1413 0.0426 0.027 Uiso 1 1 calc R . . C35 C 1.1259(4) 0.1516(3) 0.0552(2) 0.0235(9) Uani 1 1 d . . . H35 H 1.1323 0.0840 0.0466 0.028 Uiso 1 1 calc R . . C36 C 1.0143(4) 0.2164(3) 0.07036(18) 0.0199(8) Uani 1 1 d . . . H36 H 0.9447 0.1925 0.0730 0.024 Uiso 1 1 calc R . . C37 C 1.0547(4) -0.0470(3) 0.16871(17) 0.0179(8) Uani 1 1 d . . . C38 C 0.9493(4) -0.0147(3) 0.14177(18) 0.0202(8) Uani 1 1 d . . . H38 H 0.8786 0.0269 0.1599 0.024 Uiso 1 1 calc R . . C39 C 0.9486(4) -0.0440(3) 0.08819(19) 0.0228(8) Uani 1 1 d . . . H39 H 0.8772 -0.0226 0.0697 0.027 Uiso 1 1 calc R . . C40 C 1.0521(4) -0.1046(3) 0.06160(19) 0.0232(9) Uani 1 1 d . . . H40 H 1.0510 -0.1240 0.0249 0.028 Uiso 1 1 calc R . . C41 C 1.1563(4) -0.1368(3) 0.08778(19) 0.0243(9) Uani 1 1 d . . . H41 H 1.2264 -0.1784 0.0692 0.029 Uiso 1 1 calc R . . C42 C 1.1588(4) -0.1085(3) 0.14114(19) 0.0231(9) Uani 1 1 d . . . H42 H 1.2307 -0.1305 0.1592 0.028 Uiso 1 1 calc R . . C43 C 1.2138(4) -0.0137(3) 0.24111(17) 0.0165(7) Uani 1 1 d . . . C44 C 1.2629(4) 0.0576(3) 0.2054(2) 0.0238(9) Uani 1 1 d . . . H44 H 1.2132 0.1120 0.1828 0.029 Uiso 1 1 calc R . . C45 C 1.3849(4) 0.0493(4) 0.2027(2) 0.0275(10) Uani 1 1 d . . . H45 H 1.4188 0.0974 0.1779 0.033 Uiso 1 1 calc R . . C46 C 1.4557(4) -0.0286(4) 0.2359(2) 0.0272(9) Uani 1 1 d . . . H46 H 1.5391 -0.0347 0.2336 0.033 Uiso 1 1 calc R . . C47 C 1.4078(4) -0.0984(4) 0.2726(2) 0.0284(10) Uani 1 1 d . . . H47 H 1.4575 -0.1513 0.2960 0.034 Uiso 1 1 calc R . . C48 C 1.2863(4) -0.0911(3) 0.27530(18) 0.0219(8) Uani 1 1 d . . . H48 H 1.2529 -0.1390 0.3005 0.026 Uiso 1 1 calc R . . C49 C 1.0247(4) -0.1062(3) 0.29185(18) 0.0188(8) Uani 1 1 d . . . C50 C 1.0445(4) -0.2074(3) 0.2797(2) 0.0257(9) Uani 1 1 d . . . H50 H 1.0709 -0.2247 0.2419 0.031 Uiso 1 1 calc R . . C51 C 1.0252(5) -0.2827(4) 0.3234(2) 0.0317(11) Uani 1 1 d . . . H51 H 1.0383 -0.3516 0.3152 0.038 Uiso 1 1 calc R . . C52 C 0.9874(5) -0.2585(4) 0.3783(2) 0.0323(11) Uani 1 1 d . . . H52 H 0.9746 -0.3104 0.4078 0.039 Uiso 1 1 calc R . . C53 C 0.9681(5) -0.1577(4) 0.3903(2) 0.0319(11) Uani 1 1 d . . . H53 H 0.9425 -0.1408 0.4282 0.038 Uiso 1 1 calc R . . C54 C 0.9862(4) -0.0817(4) 0.3471(2) 0.0247(9) Uani 1 1 d . . . H54 H 0.9722 -0.0128 0.3554 0.030 Uiso 1 1 calc R . . C55 C 0.4466(4) 0.1441(3) 0.3906(2) 0.0280(10) Uani 1 1 d . . . C56 C 0.4195(5) 0.1916(4) 0.4397(2) 0.0358(12) Uani 1 1 d . . . H56 H 0.4806 0.1890 0.4628 0.043 Uiso 1 1 calc R . . C57 C 0.3001(6) 0.2440(4) 0.4552(3) 0.0510(18) Uani 1 1 d . . . H57 H 0.2809 0.2778 0.4889 0.061 Uiso 1 1 calc R . . C58 C 0.2114(6) 0.2472(4) 0.4227(3) 0.0493(17) Uani 1 1 d . . . H58 H 0.1310 0.2817 0.4343 0.059 Uiso 1 1 calc R . . C59 C 0.2380(5) 0.2007(5) 0.3736(3) 0.0482(16) Uani 1 1 d . . . H59 H 0.1759 0.2035 0.3509 0.058 Uiso 1 1 calc R . . C60 C 0.3547(5) 0.1496(4) 0.3566(3) 0.0413(13) Uani 1 1 d . . . H60 H 0.3730 0.1182 0.3221 0.050 Uiso 1 1 calc R . . C61 C 0.5971(4) -0.0597(3) 0.3729(2) 0.0230(9) Uani 1 1 d . . . C62 C 0.6845(4) -0.1275(3) 0.3410(2) 0.0267(9) Uani 1 1 d . . . H62 H 0.7418 -0.1026 0.3149 0.032 Uiso 1 1 calc R . . C63 C 0.6881(5) -0.2317(4) 0.3472(3) 0.0346(12) Uani 1 1 d . . . H63 H 0.7479 -0.2779 0.3254 0.042 Uiso 1 1 calc R . . C64 C 0.6049(5) -0.2680(4) 0.3850(2) 0.0340(12) Uani 1 1 d . . . H64 H 0.6079 -0.3392 0.3893 0.041 Uiso 1 1 calc R . . C65 C 0.5181(5) -0.2017(4) 0.4163(2) 0.0340(11) Uani 1 1 d . . . H65 H 0.4608 -0.2272 0.4421 0.041 Uiso 1 1 calc R . . C66 C 0.5130(5) -0.0971(4) 0.4108(2) 0.0293(10) Uani 1 1 d . . . H66 H 0.4527 -0.0515 0.4328 0.035 Uiso 1 1 calc R . . C67 C 0.6925(4) 0.0832(3) 0.4191(2) 0.0247(9) Uani 1 1 d . . . C68 C 0.7439(5) 0.1655(4) 0.4127(2) 0.0333(11) Uani 1 1 d . . . H68 H 0.7307 0.2160 0.3805 0.040 Uiso 1 1 calc R . . C69 C 0.8150(6) 0.1736(4) 0.4535(2) 0.0412(13) Uani 1 1 d . . . H69 H 0.8484 0.2307 0.4493 0.049 Uiso 1 1 calc R . . C70 C 0.8371(5) 0.0996(4) 0.4997(2) 0.0373(12) Uani 1 1 d . . . H70 H 0.8867 0.1049 0.5271 0.045 Uiso 1 1 calc R . . C71 C 0.7863(5) 0.0172(4) 0.5061(2) 0.0345(11) Uani 1 1 d . . . H71 H 0.8001 -0.0332 0.5383 0.041 Uiso 1 1 calc R . . C72 C 0.7157(5) 0.0077(4) 0.4658(2) 0.0289(10) Uani 1 1 d . . . H72 H 0.6832 -0.0499 0.4700 0.035 Uiso 1 1 calc R . . C73 C 0.9176(4) 0.4747(4) 0.4399(2) 0.0254(9) Uani 1 1 d . . . C74 C 0.6077(4) 0.0319(4) 0.0675(2) 0.0288(10) 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 Au1 0.01475(7) 0.01292(6) 0.01347(6) -0.00291(5) -0.00229(5) -0.00027(5) Au2 0.01893(7) 0.01833(7) 0.01187(6) -0.00298(5) 0.00299(5) -0.00837(5) Au3 0.01582(7) 0.01464(6) 0.01696(7) -0.00603(5) -0.00297(5) 0.00075(5) Au4 0.02304(8) 0.01787(7) 0.02116(8) -0.00359(5) 0.00336(6) -0.00860(6) P1 0.0139(4) 0.0148(4) 0.0124(4) -0.0027(3) -0.0010(3) -0.0014(3) P2 0.0177(5) 0.0144(4) 0.0132(4) -0.0030(3) 0.0027(4) -0.0068(4) P3 0.0169(5) 0.0143(4) 0.0177(5) -0.0055(4) -0.0021(4) -0.0012(4) P4 0.0249(6) 0.0162(5) 0.0242(5) -0.0022(4) 0.0047(4) -0.0069(4) S1 0.0232(5) 0.0189(4) 0.0171(5) -0.0033(4) -0.0027(4) -0.0028(4) S2 0.0225(5) 0.0257(5) 0.0233(5) -0.0087(4) -0.0009(4) -0.0003(4) F1 0.0427(18) 0.0407(17) 0.0210(14) -0.0010(12) -0.0102(12) -0.0089(14) F2 0.0458(19) 0.0349(16) 0.0422(18) -0.0257(14) -0.0022(15) -0.0017(14) F3 0.0281(16) 0.0352(16) 0.056(2) -0.0139(14) -0.0048(14) -0.0149(13) F4 0.0373(18) 0.0318(16) 0.0458(19) 0.0041(13) -0.0079(14) -0.0077(13) F5 0.0261(16) 0.0435(19) 0.075(3) -0.0205(17) -0.0074(16) -0.0128(14) F6 0.0372(18) 0.0434(19) 0.059(2) -0.0352(16) 0.0032(16) -0.0023(15) O1 0.0192(15) 0.0144(13) 0.0246(15) -0.0088(11) 0.0005(12) 0.0058(11) O2 0.0193(14) 0.0235(14) 0.0023(11) 0.0015(9) 0.0010(10) 0.0018(11) O3 0.0198(17) 0.050(2) 0.035(2) -0.0122(16) -0.0030(14) -0.0081(16) O4 0.057(3) 0.0237(17) 0.0236(17) 0.0050(13) -0.0009(16) -0.0013(16) O5 0.0316(18) 0.0196(14) 0.0268(17) -0.0082(12) -0.0055(13) -0.0031(13) O6 0.0248(17) 0.0352(18) 0.0297(18) -0.0080(14) 0.0058(14) -0.0102(14) O7 0.0283(18) 0.0348(19) 0.042(2) -0.0234(16) 0.0088(15) -0.0069(15) O8 0.054(3) 0.049(3) 0.041(2) -0.0036(19) -0.021(2) 0.006(2) C1 0.0172(18) 0.0226(19) 0.0115(17) -0.0045(14) 0.0009(14) -0.0061(15) C2 0.031(2) 0.027(2) 0.019(2) 0.0000(16) -0.0033(17) -0.0047(19) C3 0.041(3) 0.047(3) 0.016(2) -0.003(2) 0.0008(19) -0.018(2) C4 0.033(3) 0.053(3) 0.025(2) -0.022(2) 0.012(2) -0.023(2) C5 0.028(2) 0.033(2) 0.032(3) -0.020(2) 0.0081(19) -0.006(2) C6 0.022(2) 0.022(2) 0.026(2) -0.0084(16) -0.0007(17) -0.0026(17) C7 0.0157(18) 0.0160(17) 0.0165(18) -0.0017(14) -0.0016(14) -0.0012(14) C8 0.0155(19) 0.029(2) 0.024(2) -0.0095(17) 0.0011(16) -0.0054(16) C9 0.018(2) 0.033(2) 0.029(2) -0.0030(19) -0.0003(17) -0.0084(18) C10 0.024(2) 0.026(2) 0.034(3) -0.0042(18) -0.0061(19) -0.0101(18) C11 0.029(2) 0.023(2) 0.028(2) -0.0079(17) -0.0053(18) -0.0046(18) C12 0.0140(18) 0.0180(18) 0.025(2) -0.0063(15) -0.0030(15) 0.0026(14) C13 0.0175(19) 0.0161(17) 0.0159(18) -0.0041(14) -0.0001(14) -0.0002(14) C14 0.027(2) 0.021(2) 0.023(2) -0.0004(16) -0.0073(17) -0.0003(17) C15 0.035(3) 0.026(2) 0.026(2) 0.0047(18) -0.007(2) 0.004(2) C16 0.036(3) 0.021(2) 0.036(3) 0.0036(19) 0.007(2) -0.0006(19) C17 0.035(3) 0.024(2) 0.039(3) 0.001(2) 0.006(2) -0.013(2) C18 0.025(2) 0.023(2) 0.029(2) -0.0001(17) -0.0031(18) -0.0057(18) C19 0.0170(18) 0.0160(17) 0.0178(18) -0.0068(14) 0.0015(14) -0.0052(14) C20 0.025(2) 0.0224(19) 0.0125(17) -0.0029(14) 0.0010(15) -0.0075(16) C21 0.032(2) 0.029(2) 0.020(2) -0.0097(17) -0.0037(18) -0.0096(19) C22 0.031(2) 0.023(2) 0.027(2) -0.0096(17) -0.0022(18) -0.0117(18) C23 0.033(2) 0.023(2) 0.022(2) -0.0041(16) 0.0047(18) -0.0131(18) C24 0.028(2) 0.0187(18) 0.0175(19) -0.0043(15) 0.0012(16) -0.0098(16) C25 0.0184(19) 0.0165(17) 0.0158(18) -0.0016(14) -0.0003(14) -0.0083(15) C26 0.020(2) 0.022(2) 0.030(2) -0.0035(17) -0.0022(17) -0.0044(16) C27 0.025(2) 0.024(2) 0.043(3) 0.007(2) -0.012(2) -0.0068(18) C28 0.039(3) 0.032(2) 0.033(3) 0.008(2) -0.017(2) -0.020(2) C29 0.048(3) 0.034(2) 0.021(2) 0.0012(18) -0.012(2) -0.022(2) C30 0.023(2) 0.025(2) 0.020(2) -0.0027(16) -0.0022(16) -0.0081(17) C31 0.0178(18) 0.0171(17) 0.0105(16) -0.0039(13) 0.0016(13) -0.0073(14) C32 0.024(2) 0.0186(18) 0.0174(18) -0.0031(14) -0.0016(15) -0.0101(16) C33 0.018(2) 0.027(2) 0.025(2) -0.0052(17) 0.0014(16) -0.0094(17) C34 0.019(2) 0.025(2) 0.022(2) -0.0057(16) -0.0015(16) -0.0026(16) C35 0.025(2) 0.0176(19) 0.029(2) -0.0060(16) -0.0026(17) -0.0047(16) C36 0.021(2) 0.0193(18) 0.021(2) -0.0061(15) -0.0009(15) -0.0067(16) C37 0.023(2) 0.0130(16) 0.0168(18) -0.0035(13) -0.0028(15) -0.0021(15) C38 0.0148(19) 0.0229(19) 0.023(2) -0.0047(16) -0.0017(15) -0.0037(15) C39 0.023(2) 0.024(2) 0.025(2) -0.0034(16) -0.0064(17) -0.0085(17) C40 0.029(2) 0.022(2) 0.021(2) -0.0072(16) -0.0040(17) -0.0073(17) C41 0.026(2) 0.0206(19) 0.024(2) -0.0091(16) -0.0034(17) 0.0010(17) C42 0.019(2) 0.025(2) 0.023(2) -0.0082(16) -0.0045(16) 0.0019(16) C43 0.0167(18) 0.0147(17) 0.0182(18) -0.0058(14) -0.0038(14) -0.0014(14) C44 0.024(2) 0.0200(19) 0.025(2) 0.0020(16) -0.0033(17) -0.0042(17) C45 0.030(2) 0.029(2) 0.028(2) -0.0051(18) 0.0021(19) -0.0146(19) C46 0.019(2) 0.033(2) 0.033(2) -0.0110(19) -0.0002(18) -0.0086(18) C47 0.026(2) 0.030(2) 0.028(2) -0.0007(18) -0.0077(18) -0.0030(19) C48 0.024(2) 0.0214(19) 0.020(2) -0.0003(15) -0.0034(16) -0.0054(16) C49 0.0157(18) 0.0178(18) 0.023(2) -0.0049(15) -0.0020(15) -0.0044(15) C50 0.029(2) 0.020(2) 0.031(2) -0.0063(17) -0.0056(19) -0.0073(17) C51 0.033(3) 0.020(2) 0.044(3) -0.0027(19) -0.007(2) -0.0110(19) C52 0.027(2) 0.034(3) 0.036(3) 0.009(2) -0.004(2) -0.014(2) C53 0.026(2) 0.041(3) 0.026(2) 0.001(2) 0.0019(19) -0.010(2) C54 0.023(2) 0.024(2) 0.027(2) -0.0059(17) 0.0005(17) -0.0072(17) C55 0.029(2) 0.0166(19) 0.032(2) 0.0042(17) 0.0053(19) -0.0023(17) C56 0.041(3) 0.025(2) 0.037(3) -0.006(2) 0.010(2) -0.005(2) C57 0.055(4) 0.025(3) 0.059(4) -0.011(2) 0.026(3) 0.000(3) C58 0.033(3) 0.030(3) 0.064(4) 0.009(3) 0.014(3) 0.010(2) C59 0.028(3) 0.043(3) 0.054(4) 0.016(3) 0.004(3) 0.007(2) C60 0.036(3) 0.037(3) 0.041(3) 0.005(2) 0.003(2) -0.002(2) C61 0.021(2) 0.0191(19) 0.030(2) -0.0038(16) -0.0004(17) -0.0071(16) C62 0.018(2) 0.021(2) 0.042(3) -0.0075(18) -0.0024(19) -0.0051(16) C63 0.025(2) 0.021(2) 0.060(4) -0.012(2) -0.014(2) -0.0015(18) C64 0.043(3) 0.016(2) 0.047(3) 0.0021(19) -0.022(2) -0.009(2) C65 0.049(3) 0.028(2) 0.032(3) 0.0014(19) -0.006(2) -0.022(2) C66 0.034(3) 0.027(2) 0.029(2) -0.0026(18) 0.002(2) -0.014(2) C67 0.029(2) 0.0177(19) 0.028(2) -0.0052(16) 0.0056(18) -0.0088(17) C68 0.053(3) 0.024(2) 0.028(2) 0.0006(18) -0.003(2) -0.020(2) C69 0.061(4) 0.037(3) 0.036(3) -0.002(2) -0.006(3) -0.030(3) C70 0.043(3) 0.041(3) 0.032(3) -0.005(2) -0.003(2) -0.018(2) C71 0.045(3) 0.030(2) 0.030(3) 0.003(2) -0.004(2) -0.015(2) C72 0.029(2) 0.024(2) 0.035(3) -0.0011(18) 0.002(2) -0.0139(19) C73 0.025(2) 0.024(2) 0.027(2) -0.0105(17) -0.0026(18) -0.0021(17) C74 0.019(2) 0.030(2) 0.039(3) -0.016(2) -0.0021(19) -0.0033(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 O1 2.070(3) . ? Au1 P1 2.2228(10) . ? Au1 Au2 3.1035(3) . ? Au1 Au4 3.2798(3) . ? Au2 O2 2.133(3) . ? Au2 P2 2.2130(10) . ? Au3 O1 2.047(3) . ? Au3 P3 2.2142(10) . ? Au4 O2 2.042(2) . ? Au4 P4 2.2079(11) . ? P1 C7 1.805(4) . ? P1 C1 1.813(4) . ? P1 C13 1.820(4) . ? P2 C25 1.807(4) . ? P2 C31 1.809(4) . ? P2 C19 1.818(4) . ? P3 C37 1.808(4) . ? P3 C49 1.818(4) . ? P3 C43 1.821(4) . ? P4 C67 1.814(5) . ? P4 C61 1.814(4) . ? P4 C55 1.815(5) . ? S1 O4 1.430(3) . ? S1 O3 1.432(4) . ? S1 O5 1.456(3) . ? S1 C73 1.818(5) . ? S2 O8 1.430(4) . ? S2 O6 1.440(4) . ? S2 O7 1.457(4) . ? S2 C74 1.824(5) . ? F1 C73 1.328(6) . ? F2 C73 1.340(5) . ? F3 C73 1.334(6) . ? F4 C74 1.338(6) . ? F5 C74 1.326(6) . ? F6 C74 1.337(5) . ? O1 H1A 0.9500 . ? O2 H2A 0.9500 . ? C1 C2 1.387(6) . ? C1 C6 1.392(6) . ? C2 C3 1.385(7) . ? C2 H2 0.9500 . ? C3 C4 1.378(8) . ? C3 H3 0.9500 . ? C4 C5 1.379(8) . ? C4 H4 0.9500 . ? C5 C6 1.380(6) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.400(6) . ? C7 C12 1.401(6) . ? C8 C9 1.383(6) . ? C8 H8 0.9500 . ? C9 C10 1.382(7) . ? C9 H9 0.9500 . ? C10 C11 1.384(7) . ? C10 H10 0.9500 . ? C11 C12 1.376(6) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.377(6) . ? C13 C14 1.391(6) . ? C14 C15 1.395(6) . ? C14 H14 0.9500 . ? C15 C16 1.375(8) . ? C15 H15 0.9500 . ? C16 C17 1.372(8) . ? C16 H16 0.9500 . ? C17 C18 1.393(6) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.378(6) . ? C19 C24 1.396(6) . ? C20 C21 1.395(6) . ? C20 H20 0.9500 . ? C21 C22 1.385(7) . ? C21 H21 0.9500 . ? C22 C23 1.376(6) . ? C22 H22 0.9500 . ? C23 C24 1.395(6) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.384(6) . ? C25 C26 1.402(6) . ? C26 C27 1.379(7) . ? C26 H26 0.9500 . ? C27 C28 1.380(8) . ? C27 H27 0.9500 . ? C28 C29 1.378(8) . ? C28 H28 0.9500 . ? C29 C30 1.400(6) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.393(6) . ? C31 C36 1.401(5) . ? C32 C33 1.385(6) . ? C32 H32 0.9500 . ? C33 C34 1.387(6) . ? C33 H33 0.9500 . ? C34 C35 1.394(6) . ? C34 H34 0.9500 . ? C35 C36 1.389(6) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.398(6) . ? C37 C42 1.409(6) . ? C38 C39 1.390(6) . ? C38 H38 0.9500 . ? C39 C40 1.389(6) . ? C39 H39 0.9500 . ? C40 C41 1.376(6) . ? C40 H40 0.9500 . ? C41 C42 1.384(6) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.389(6) . ? C43 C44 1.391(6) . ? C44 C45 1.394(7) . ? C44 H44 0.9500 . ? C45 C46 1.370(7) . ? C45 H45 0.9500 . ? C46 C47 1.382(7) . ? C46 H46 0.9500 . ? C47 C48 1.391(7) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C54 1.385(6) . ? C49 C50 1.396(6) . ? C50 C51 1.392(7) . ? C50 H50 0.9500 . ? C51 C52 1.376(8) . ? C51 H51 0.9500 . ? C52 C53 1.390(8) . ? C52 H52 0.9500 . ? C53 C54 1.387(7) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C56 1.371(7) . ? C55 C60 1.410(8) . ? C56 C57 1.406(8) . ? C56 H56 0.9500 . ? C57 C58 1.363(10) . ? C57 H57 0.9500 . ? C58 C59 1.366(10) . ? C58 H58 0.9500 . ? C59 C60 1.383(8) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C62 1.392(6) . ? C61 C66 1.395(6) . ? C62 C63 1.393(6) . ? C62 H62 0.9500 . ? C63 C64 1.379(8) . ? C63 H63 0.9500 . ? C64 C65 1.370(8) . ? C64 H64 0.9500 . ? C65 C66 1.395(7) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C68 1.393(6) . ? C67 C72 1.400(7) . ? C68 C69 1.395(8) . ? C68 H68 0.9500 . ? C69 C70 1.380(8) . ? C69 H69 0.9500 . ? C70 C71 1.390(7) . ? C70 H70 0.9500 . ? C71 C72 1.388(7) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Au1 P1 170.83(9) . . ? O1 Au1 Au2 73.94(8) . . ? P1 Au1 Au2 109.51(3) . . ? O1 Au1 Au4 82.26(8) . . ? P1 Au1 Au4 106.87(3) . . ? Au2 Au1 Au4 70.251(5) . . ? O2 Au2 P2 165.38(8) . . ? O2 Au2 Au1 82.54(7) . . ? P2 Au2 Au1 112.07(3) . . ? O1 Au3 P3 171.85(9) . . ? O2 Au4 P4 170.74(9) . . ? O2 Au4 Au1 79.40(8) . . ? P4 Au4 Au1 108.47(3) . . ? C7 P1 C1 105.21(19) . . ? C7 P1 C13 106.53(19) . . ? C1 P1 C13 106.62(18) . . ? C7 P1 Au1 117.07(13) . . ? C1 P1 Au1 113.00(14) . . ? C13 P1 Au1 107.78(14) . . ? C25 P2 C31 107.43(18) . . ? C25 P2 C19 105.91(19) . . ? C31 P2 C19 106.86(18) . . ? C25 P2 Au2 107.92(13) . . ? C31 P2 Au2 106.65(13) . . ? C19 P2 Au2 121.40(13) . . ? C37 P3 C49 107.45(19) . . ? C37 P3 C43 104.22(19) . . ? C49 P3 C43 105.01(19) . . ? C37 P3 Au3 117.26(14) . . ? C49 P3 Au3 111.32(14) . . ? C43 P3 Au3 110.68(13) . . ? C67 P4 C61 106.0(2) . . ? C67 P4 C55 106.6(2) . . ? C61 P4 C55 105.7(2) . . ? C67 P4 Au4 115.59(15) . . ? C61 P4 Au4 111.82(16) . . ? C55 P4 Au4 110.49(16) . . ? O4 S1 O3 115.9(2) . . ? O4 S1 O5 114.4(2) . . ? O3 S1 O5 114.6(2) . . ? O4 S1 C73 104.3(2) . . ? O3 S1 C73 103.5(2) . . ? O5 S1 C73 101.6(2) . . ? O8 S2 O6 116.0(3) . . ? O8 S2 O7 115.6(3) . . ? O6 S2 O7 113.9(2) . . ? O8 S2 C74 103.5(3) . . ? O6 S2 C74 103.2(2) . . ? O7 S2 C74 101.8(2) . . ? Au3 O1 Au1 129.09(16) . . ? Au3 O1 H1A 115.5 . . ? Au1 O1 H1A 115.5 . . ? Au4 O2 Au2 123.34(14) . . ? Au4 O2 H2A 118.3 . . ? Au2 O2 H2A 118.3 . . ? C2 C1 C6 120.1(4) . . ? C2 C1 P1 118.9(3) . . ? C6 C1 P1 120.9(3) . . ? C3 C2 C1 119.3(5) . . ? C3 C2 H2 120.3 . . ? C1 C2 H2 120.3 . . ? C4 C3 C2 120.7(5) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C3 C4 C5 119.8(4) . . ? C3 C4 H4 120.1 . . ? C5 C4 H4 120.1 . . ? C4 C5 C6 120.5(5) . . ? C4 C5 H5 119.8 . . ? C6 C5 H5 119.8 . . ? C5 C6 C1 119.6(4) . . ? C5 C6 H6 120.2 . . ? C1 C6 H6 120.2 . . ? C8 C7 C12 118.6(4) . . ? C8 C7 P1 122.1(3) . . ? C12 C7 P1 119.2(3) . . ? C9 C8 C7 120.5(4) . . ? C9 C8 H8 119.8 . . ? C7 C8 H8 119.8 . . ? C10 C9 C8 120.0(4) . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C9 C10 C11 120.2(4) . . ? C9 C10 H10 119.9 . . ? C11 C10 H10 119.9 . . ? C12 C11 C10 120.3(4) . . ? C12 C11 H11 119.8 . . ? C10 C11 H11 119.8 . . ? C11 C12 C7 120.4(4) . . ? C11 C12 H12 119.8 . . ? C7 C12 H12 119.8 . . ? C18 C13 C14 120.0(4) . . ? C18 C13 P1 118.3(3) . . ? C14 C13 P1 121.5(3) . . ? C13 C14 C15 119.6(5) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? C16 C15 C14 120.2(5) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C17 C16 C15 119.9(4) . . ? C17 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C17 C18 120.7(5) . . ? C16 C17 H17 119.7 . . ? C18 C17 H17 119.7 . . ? C13 C18 C17 119.6(5) . . ? C13 C18 H18 120.2 . . ? C17 C18 H18 120.2 . . ? C20 C19 C24 120.2(4) . . ? C20 C19 P2 120.0(3) . . ? C24 C19 P2 119.8(3) . . ? C19 C20 C21 120.1(4) . . ? C19 C20 H20 120.0 . . ? C21 C20 H20 120.0 . . ? C22 C21 C20 119.7(4) . . ? C22 C21 H21 120.2 . . ? C20 C21 H21 120.2 . . ? C23 C22 C21 120.6(4) . . ? C23 C22 H22 119.7 . . ? C21 C22 H22 119.7 . . ? C22 C23 C24 120.0(4) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C23 C24 C19 119.5(4) . . ? C23 C24 H24 120.2 . . ? C19 C24 H24 120.2 . . ? C30 C25 C26 119.3(4) . . ? C30 C25 P2 122.7(3) . . ? C26 C25 P2 117.9(3) . . ? C27 C26 C25 120.4(4) . . ? C27 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? C26 C27 C28 120.0(5) . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? C29 C28 C27 120.4(5) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? C28 C29 C30 120.1(5) . . ? C28 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C25 C30 C29 119.8(4) . . ? C25 C30 H30 120.1 . . ? C29 C30 H30 120.1 . . ? C32 C31 C36 119.6(4) . . ? C32 C31 P2 123.1(3) . . ? C36 C31 P2 117.2(3) . . ? C33 C32 C31 120.0(4) . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C32 C33 C34 120.6(4) . . ? C32 C33 H33 119.7 . . ? C34 C33 H33 119.7 . . ? C33 C34 C35 119.8(4) . . ? C33 C34 H34 120.1 . . ? C35 C34 H34 120.1 . . ? C36 C35 C34 120.0(4) . . ? C36 C35 H35 120.0 . . ? C34 C35 H35 120.0 . . ? C35 C36 C31 120.0(4) . . ? C35 C36 H36 120.0 . . ? C31 C36 H36 120.0 . . ? C38 C37 C42 119.6(4) . . ? C38 C37 P3 119.7(3) . . ? C42 C37 P3 120.7(3) . . ? C39 C38 C37 119.5(4) . . ? C39 C38 H38 120.2 . . ? C37 C38 H38 120.2 . . ? C40 C39 C38 120.2(4) . . ? C40 C39 H39 119.9 . . ? C38 C39 H39 119.9 . . ? C41 C40 C39 120.8(4) . . ? C41 C40 H40 119.6 . . ? C39 C40 H40 119.6 . . ? C40 C41 C42 120.0(4) . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C41 C42 C37 120.0(4) . . ? C41 C42 H42 120.0 . . ? C37 C42 H42 120.0 . . ? C48 C43 C44 119.6(4) . . ? C48 C43 P3 122.3(3) . . ? C44 C43 P3 117.9(3) . . ? C43 C44 C45 120.1(4) . . ? C43 C44 H44 120.0 . . ? C45 C44 H44 120.0 . . ? C46 C45 C44 119.7(4) . . ? C46 C45 H45 120.2 . . ? C44 C45 H45 120.2 . . ? C45 C46 C47 120.9(4) . . ? C45 C46 H46 119.5 . . ? C47 C46 H46 119.5 . . ? C46 C47 C48 119.7(4) . . ? C46 C47 H47 120.1 . . ? C48 C47 H47 120.1 . . ? C43 C48 C47 120.0(4) . . ? C43 C48 H48 120.0 . . ? C47 C48 H48 120.0 . . ? C54 C49 C50 119.8(4) . . ? C54 C49 P3 118.7(3) . . ? C50 C49 P3 121.4(3) . . ? C51 C50 C49 119.4(5) . . ? C51 C50 H50 120.3 . . ? C49 C50 H50 120.3 . . ? C52 C51 C50 120.8(5) . . ? C52 C51 H51 119.6 . . ? C50 C51 H51 119.6 . . ? C51 C52 C53 119.7(5) . . ? C51 C52 H52 120.2 . . ? C53 C52 H52 120.2 . . ? C54 C53 C52 120.2(5) . . ? C54 C53 H53 119.9 . . ? C52 C53 H53 119.9 . . ? C49 C54 C53 120.1(4) . . ? C49 C54 H54 119.9 . . ? C53 C54 H54 119.9 . . ? C56 C55 C60 119.5(5) . . ? C56 C55 P4 122.6(4) . . ? C60 C55 P4 117.9(4) . . ? C55 C56 C57 119.1(6) . . ? C55 C56 H56 120.5 . . ? C57 C56 H56 120.5 . . ? C58 C57 C56 121.0(6) . . ? C58 C57 H57 119.5 . . ? C56 C57 H57 119.5 . . ? C57 C58 C59 120.2(6) . . ? C57 C58 H58 119.9 . . ? C59 C58 H58 119.9 . . ? C58 C59 C60 120.3(7) . . ? C58 C59 H59 119.9 . . ? C60 C59 H59 119.9 . . ? C59 C60 C55 119.9(6) . . ? C59 C60 H60 120.0 . . ? C55 C60 H60 120.0 . . ? C62 C61 C66 119.4(4) . . ? C62 C61 P4 119.4(3) . . ? C66 C61 P4 121.1(4) . . ? C61 C62 C63 120.0(5) . . ? C61 C62 H62 120.0 . . ? C63 C62 H62 120.0 . . ? C64 C63 C62 120.2(5) . . ? C64 C63 H63 119.9 . . ? C62 C63 H63 119.9 . . ? C65 C64 C63 120.2(4) . . ? C65 C64 H64 119.9 . . ? C63 C64 H64 119.9 . . ? C64 C65 C66 120.6(5) . . ? C64 C65 H65 119.7 . . ? C66 C65 H65 119.7 . . ? C61 C66 C65 119.6(5) . . ? C61 C66 H66 120.2 . . ? C65 C66 H66 120.2 . . ? C68 C67 C72 119.4(5) . . ? C68 C67 P4 119.7(4) . . ? C72 C67 P4 120.9(3) . . ? C67 C68 C69 120.0(5) . . ? C67 C68 H68 120.0 . . ? C69 C68 H68 120.0 . . ? C70 C69 C68 120.6(5) . . ? C70 C69 H69 119.7 . . ? C68 C69 H69 119.7 . . ? C69 C70 C71 119.4(5) . . ? C69 C70 H70 120.3 . . ? C71 C70 H70 120.3 . . ? C72 C71 C70 120.7(5) . . ? C72 C71 H71 119.6 . . ? C70 C71 H71 119.6 . . ? C71 C72 C67 119.8(4) . . ? C71 C72 H72 120.1 . . ? C67 C72 H72 120.1 . . ? F1 C73 F3 107.4(4) . . ? F1 C73 F2 108.4(4) . . ? F3 C73 F2 107.3(4) . . ? F1 C73 S1 111.7(3) . . ? F3 C73 S1 111.1(3) . . ? F2 C73 S1 110.8(3) . . ? F5 C74 F6 108.2(4) . . ? F5 C74 F4 107.7(4) . . ? F6 C74 F4 107.3(4) . . ? F5 C74 S2 112.3(3) . . ? F6 C74 S2 110.5(4) . . ? F4 C74 S2 110.6(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Au1 Au2 O2 99.16(12) . . . . ? P1 Au1 Au2 O2 -89.77(8) . . . . ? Au4 Au1 Au2 O2 11.76(8) . . . . ? O1 Au1 Au2 P2 -80.12(9) . . . . ? P1 Au1 Au2 P2 90.95(4) . . . . ? Au4 Au1 Au2 P2 -167.51(3) . . . . ? O1 Au1 Au4 O2 -88.05(12) . . . . ? P1 Au1 Au4 O2 92.78(9) . . . . ? Au2 Au1 Au4 O2 -12.40(8) . . . . ? O1 Au1 Au4 P4 97.01(9) . . . . ? P1 Au1 Au4 P4 -82.15(4) . . . . ? Au2 Au1 Au4 P4 172.66(3) . . . . ? O1 Au1 P1 C7 170.9(6) . . . . ? Au2 Au1 P1 C7 60.20(15) . . . . ? Au4 Au1 P1 C7 -14.31(15) . . . . ? O1 Au1 P1 C1 -66.6(6) . . . . ? Au2 Au1 P1 C1 -177.32(14) . . . . ? Au4 Au1 P1 C1 108.18(15) . . . . ? O1 Au1 P1 C13 50.9(6) . . . . ? Au2 Au1 P1 C13 -59.77(14) . . . . ? Au4 Au1 P1 C13 -134.28(14) . . . . ? O2 Au2 P2 C25 58.8(4) . . . . ? Au1 Au2 P2 C25 -124.03(14) . . . . ? O2 Au2 P2 C31 -56.4(4) . . . . ? Au1 Au2 P2 C31 120.79(13) . . . . ? O2 Au2 P2 C19 -178.9(3) . . . . ? Au1 Au2 P2 C19 -1.70(17) . . . . ? O1 Au3 P3 C37 -153.7(7) . . . . ? O1 Au3 P3 C49 82.0(7) . . . . ? O1 Au3 P3 C43 -34.4(7) . . . . ? O2 Au4 P4 C67 160.2(5) . . . . ? Au1 Au4 P4 C67 -52.41(17) . . . . ? O2 Au4 P4 C61 38.7(6) . . . . ? Au1 Au4 P4 C61 -173.87(16) . . . . ? O2 Au4 P4 C55 -78.7(6) . . . . ? Au1 Au4 P4 C55 68.70(18) . . . . ? P3 Au3 O1 Au1 -155.3(5) . . . . ? P1 Au1 O1 Au3 -163.1(4) . . . . ? Au2 Au1 O1 Au3 -49.65(17) . . . . ? Au4 Au1 O1 Au3 21.95(17) . . . . ? P4 Au4 O2 Au2 169.3(4) . . . . ? Au1 Au4 O2 Au2 20.61(13) . . . . ? P2 Au2 O2 Au4 155.7(2) . . . . ? Au1 Au2 O2 Au4 -21.64(13) . . . . ? C7 P1 C1 C2 89.7(4) . . . . ? C13 P1 C1 C2 -157.4(4) . . . . ? Au1 P1 C1 C2 -39.1(4) . . . . ? C7 P1 C1 C6 -86.4(4) . . . . ? C13 P1 C1 C6 26.4(4) . . . . ? Au1 P1 C1 C6 144.7(3) . . . . ? C6 C1 C2 C3 1.7(7) . . . . ? P1 C1 C2 C3 -174.5(4) . . . . ? C1 C2 C3 C4 -1.9(8) . . . . ? C2 C3 C4 C5 1.0(8) . . . . ? C3 C4 C5 C6 -0.1(8) . . . . ? C4 C5 C6 C1 0.0(7) . . . . ? C2 C1 C6 C5 -0.8(7) . . . . ? P1 C1 C6 C5 175.3(4) . . . . ? C1 P1 C7 C8 14.0(4) . . . . ? C13 P1 C7 C8 -98.9(4) . . . . ? Au1 P1 C7 C8 140.5(3) . . . . ? C1 P1 C7 C12 -170.2(3) . . . . ? C13 P1 C7 C12 76.9(4) . . . . ? Au1 P1 C7 C12 -43.8(4) . . . . ? C12 C7 C8 C9 -0.1(7) . . . . ? P1 C7 C8 C9 175.7(4) . . . . ? C7 C8 C9 C10 -0.6(7) . . . . ? C8 C9 C10 C11 0.8(7) . . . . ? C9 C10 C11 C12 -0.2(7) . . . . ? C10 C11 C12 C7 -0.5(7) . . . . ? C8 C7 C12 C11 0.6(6) . . . . ? P1 C7 C12 C11 -175.3(3) . . . . ? C7 P1 C13 C18 -178.8(3) . . . . ? C1 P1 C13 C18 69.2(4) . . . . ? Au1 P1 C13 C18 -52.4(4) . . . . ? C7 P1 C13 C14 -3.1(4) . . . . ? C1 P1 C13 C14 -115.1(4) . . . . ? Au1 P1 C13 C14 123.3(3) . . . . ? C18 C13 C14 C15 1.0(7) . . . . ? P1 C13 C14 C15 -174.6(4) . . . . ? C13 C14 C15 C16 -1.8(7) . . . . ? C14 C15 C16 C17 1.3(8) . . . . ? C15 C16 C17 C18 0.1(8) . . . . ? C14 C13 C18 C17 0.4(7) . . . . ? P1 C13 C18 C17 176.1(4) . . . . ? C16 C17 C18 C13 -1.0(8) . . . . ? C25 P2 C19 C20 159.0(3) . . . . ? C31 P2 C19 C20 -86.7(4) . . . . ? Au2 P2 C19 C20 35.7(4) . . . . ? C25 P2 C19 C24 -23.3(4) . . . . ? C31 P2 C19 C24 91.0(4) . . . . ? Au2 P2 C19 C24 -146.6(3) . . . . ? C24 C19 C20 C21 -0.5(7) . . . . ? P2 C19 C20 C21 177.1(4) . . . . ? C19 C20 C21 C22 0.5(7) . . . . ? C20 C21 C22 C23 -0.7(7) . . . . ? C21 C22 C23 C24 1.0(7) . . . . ? C22 C23 C24 C19 -1.0(7) . . . . ? C20 C19 C24 C23 0.8(7) . . . . ? P2 C19 C24 C23 -176.9(4) . . . . ? C31 P2 C25 C30 13.0(4) . . . . ? C19 P2 C25 C30 127.0(4) . . . . ? Au2 P2 C25 C30 -101.6(3) . . . . ? C31 P2 C25 C26 -170.8(3) . . . . ? C19 P2 C25 C26 -56.9(4) . . . . ? Au2 P2 C25 C26 74.5(3) . . . . ? C30 C25 C26 C27 -1.5(6) . . . . ? P2 C25 C26 C27 -177.7(3) . . . . ? C25 C26 C27 C28 1.5(7) . . . . ? C26 C27 C28 C29 -0.5(7) . . . . ? C27 C28 C29 C30 -0.4(7) . . . . ? C26 C25 C30 C29 0.6(6) . . . . ? P2 C25 C30 C29 176.6(3) . . . . ? C28 C29 C30 C25 0.4(7) . . . . ? C25 P2 C31 C32 104.9(4) . . . . ? C19 P2 C31 C32 -8.3(4) . . . . ? Au2 P2 C31 C32 -139.6(3) . . . . ? C25 P2 C31 C36 -76.9(3) . . . . ? C19 P2 C31 C36 169.8(3) . . . . ? Au2 P2 C31 C36 38.6(3) . . . . ? C36 C31 C32 C33 0.8(6) . . . . ? P2 C31 C32 C33 178.9(3) . . . . ? C31 C32 C33 C34 0.0(7) . . . . ? C32 C33 C34 C35 0.0(7) . . . . ? C33 C34 C35 C36 -0.7(7) . . . . ? C34 C35 C36 C31 1.5(7) . . . . ? C32 C31 C36 C35 -1.6(6) . . . . ? P2 C31 C36 C35 -179.8(3) . . . . ? C49 P3 C37 C38 93.5(4) . . . . ? C43 P3 C37 C38 -155.4(3) . . . . ? Au3 P3 C37 C38 -32.7(4) . . . . ? C49 P3 C37 C42 -88.3(4) . . . . ? C43 P3 C37 C42 22.8(4) . . . . ? Au3 P3 C37 C42 145.5(3) . . . . ? C42 C37 C38 C39 0.2(6) . . . . ? P3 C37 C38 C39 178.4(3) . . . . ? C37 C38 C39 C40 -0.2(6) . . . . ? C38 C39 C40 C41 0.3(7) . . . . ? C39 C40 C41 C42 -0.3(7) . . . . ? C40 C41 C42 C37 0.2(7) . . . . ? C38 C37 C42 C41 -0.1(7) . . . . ? P3 C37 C42 C41 -178.4(4) . . . . ? C37 P3 C43 C48 -106.2(4) . . . . ? C49 P3 C43 C48 6.6(4) . . . . ? Au3 P3 C43 C48 126.9(3) . . . . ? C37 P3 C43 C44 69.7(4) . . . . ? C49 P3 C43 C44 -177.4(3) . . . . ? Au3 P3 C43 C44 -57.2(4) . . . . ? C48 C43 C44 C45 2.0(7) . . . . ? P3 C43 C44 C45 -174.1(4) . . . . ? C43 C44 C45 C46 -0.8(7) . . . . ? C44 C45 C46 C47 -0.9(7) . . . . ? C45 C46 C47 C48 1.3(7) . . . . ? C44 C43 C48 C47 -1.5(6) . . . . ? P3 C43 C48 C47 174.3(3) . . . . ? C46 C47 C48 C43 -0.1(7) . . . . ? C37 P3 C49 C54 -160.9(4) . . . . ? C43 P3 C49 C54 88.5(4) . . . . ? Au3 P3 C49 C54 -31.3(4) . . . . ? C37 P3 C49 C50 22.9(4) . . . . ? C43 P3 C49 C50 -87.7(4) . . . . ? Au3 P3 C49 C50 152.5(3) . . . . ? C54 C49 C50 C51 0.0(7) . . . . ? P3 C49 C50 C51 176.1(4) . . . . ? C49 C50 C51 C52 -0.2(8) . . . . ? C50 C51 C52 C53 0.1(8) . . . . ? C51 C52 C53 C54 0.4(8) . . . . ? C50 C49 C54 C53 0.4(7) . . . . ? P3 C49 C54 C53 -175.8(4) . . . . ? C52 C53 C54 C49 -0.6(7) . . . . ? C67 P4 C55 C56 0.2(5) . . . . ? C61 P4 C55 C56 112.7(4) . . . . ? Au4 P4 C55 C56 -126.1(4) . . . . ? C67 P4 C55 C60 179.6(4) . . . . ? C61 P4 C55 C60 -67.8(4) . . . . ? Au4 P4 C55 C60 53.3(4) . . . . ? C60 C55 C56 C57 0.5(7) . . . . ? P4 C55 C56 C57 179.9(4) . . . . ? C55 C56 C57 C58 0.8(8) . . . . ? C56 C57 C58 C59 -1.3(9) . . . . ? C57 C58 C59 C60 0.5(9) . . . . ? C58 C59 C60 C55 0.9(9) . . . . ? C56 C55 C60 C59 -1.3(8) . . . . ? P4 C55 C60 C59 179.2(4) . . . . ? C67 P4 C61 C62 -88.6(4) . . . . ? C55 P4 C61 C62 158.5(4) . . . . ? Au4 P4 C61 C62 38.2(4) . . . . ? C67 P4 C61 C66 88.9(4) . . . . ? C55 P4 C61 C66 -24.0(5) . . . . ? Au4 P4 C61 C66 -144.2(4) . . . . ? C66 C61 C62 C63 -0.4(7) . . . . ? P4 C61 C62 C63 177.2(4) . . . . ? C61 C62 C63 C64 0.1(8) . . . . ? C62 C63 C64 C65 0.3(8) . . . . ? C63 C64 C65 C66 -0.5(8) . . . . ? C62 C61 C66 C65 0.2(8) . . . . ? P4 C61 C66 C65 -177.3(4) . . . . ? C64 C65 C66 C61 0.2(8) . . . . ? C61 P4 C67 C68 158.3(4) . . . . ? C55 P4 C67 C68 -89.4(4) . . . . ? Au4 P4 C67 C68 33.8(4) . . . . ? C61 P4 C67 C72 -21.1(4) . . . . ? C55 P4 C67 C72 91.2(4) . . . . ? Au4 P4 C67 C72 -145.6(3) . . . . ? C72 C67 C68 C69 -1.9(8) . . . . ? P4 C67 C68 C69 178.7(4) . . . . ? C67 C68 C69 C70 1.4(9) . . . . ? C68 C69 C70 C71 -1.1(9) . . . . ? C69 C70 C71 C72 1.3(9) . . . . ? C70 C71 C72 C67 -1.8(8) . . . . ? C68 C67 C72 C71 2.0(7) . . . . ? P4 C67 C72 C71 -178.5(4) . . . . ? O4 S1 C73 F1 -175.3(3) . . . . ? O3 S1 C73 F1 63.1(4) . . . . ? O5 S1 C73 F1 -56.1(4) . . . . ? O4 S1 C73 F3 -55.4(4) . . . . ? O3 S1 C73 F3 -177.1(3) . . . . ? O5 S1 C73 F3 63.8(4) . . . . ? O4 S1 C73 F2 63.8(4) . . . . ? O3 S1 C73 F2 -57.9(4) . . . . ? O5 S1 C73 F2 -177.0(3) . . . . ? O8 S2 C74 F5 -55.7(4) . . . . ? O6 S2 C74 F5 -177.0(4) . . . . ? O7 S2 C74 F5 64.6(4) . . . . ? O8 S2 C74 F6 65.3(4) . . . . ? O6 S2 C74 F6 -56.1(4) . . . . ? O7 S2 C74 F6 -174.4(3) . . . . ? O8 S2 C74 F4 -176.0(4) . . . . ? O6 S2 C74 F4 62.6(4) . . . . ? O7 S2 C74 F4 -55.7(4) . . . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 30.49 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 3.215 _refine_diff_density_min -3.708 _refine_diff_density_rms 0.157 data_mo_dm12290_0m _database_code_depnum_ccdc_archive 'CCDC 892408' #TrackingRef '3a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C110 H94 Au6 F6 O10 P6 S2' _chemical_formula_weight 3121.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.6600(13) _cell_length_b 14.4505(15) _cell_length_c 16.2267(17) _cell_angle_alpha 64.226(2) _cell_angle_beta 81.660(2) _cell_angle_gamma 89.732(2) _cell_volume 2639.3(5) _cell_formula_units_Z 1 _cell_measurement_temperature 133(2) _cell_measurement_reflns_used 8549 _cell_measurement_theta_min 2.18 _cell_measurement_theta_max 30.52 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.964 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1484 _exptl_absorpt_coefficient_mu 8.505 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2249 _exptl_absorpt_correction_T_max 0.6757 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 133(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 26028 _diffrn_reflns_av_R_equivalents 0.0310 _diffrn_reflns_av_sigmaI/netI 0.0587 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 30.56 _reflns_number_total 15857 _reflns_number_gt 12453 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0410P)^2^+12.9444P] 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 15857 _refine_ls_number_parameters 631 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0531 _refine_ls_R_factor_gt 0.0350 _refine_ls_wR_factor_ref 0.1007 _refine_ls_wR_factor_gt 0.0843 _refine_ls_goodness_of_fit_ref 0.994 _refine_ls_restrained_S_all 0.994 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 1.065086(16) 0.996444(18) 0.372659(15) 0.01907(5) Uani 1 1 d . . . Au2 Au 0.841491(16) 0.957740(17) 0.484738(14) 0.01794(5) Uani 1 1 d . . . Au3 Au 0.902386(16) 1.133707(17) 0.277933(14) 0.01772(5) Uani 1 1 d . . . P1 P 1.17353(11) 0.89841(13) 0.32961(11) 0.0205(3) Uani 1 1 d . . . P2 P 0.86125(11) 1.19667(12) 0.13579(10) 0.0196(3) Uani 1 1 d . . . P3 P 0.72356(11) 0.82388(12) 0.56916(10) 0.0194(3) Uani 1 1 d . . . S1 S 0.54755(15) 0.65390(15) 0.18274(13) 0.0362(4) Uani 1 1 d . . . O1 O 0.9491(3) 1.0795(3) 0.4056(3) 0.0205(8) Uani 1 1 d . . . O2 O 0.5762(4) 0.6591(5) 0.0911(4) 0.0539(17) Uani 1 1 d . . . O3 O 0.5615(7) 0.7459(5) 0.1911(7) 0.085(3) Uani 1 1 d . . . O4 O 0.5791(5) 0.5622(5) 0.2575(4) 0.0492(15) Uani 1 1 d . . . F1 F 0.3604(4) 0.7133(4) 0.1378(3) 0.0503(13) Uani 1 1 d . . . F2 F 0.3571(5) 0.6232(5) 0.2851(3) 0.0747(19) Uani 1 1 d . . . F3 F 0.3722(5) 0.5514(4) 0.1962(4) 0.0653(16) Uani 1 1 d . . . C1 C 1.0969(4) 0.8253(5) 0.2888(4) 0.0228(12) Uani 1 1 d . . . C2 C 1.0084(6) 0.8683(6) 0.2456(5) 0.0337(15) Uani 1 1 d . . . H2 H 0.9868 0.9329 0.2418 0.040 Uiso 1 1 calc R . . C3 C 0.9528(6) 0.8180(8) 0.2088(6) 0.046(2) Uani 1 1 d . . . H3 H 0.8939 0.8484 0.1788 0.055 Uiso 1 1 calc R . . C4 C 0.9826(7) 0.7221(8) 0.2153(6) 0.050(2) Uani 1 1 d . . . H4 H 0.9437 0.6869 0.1904 0.060 Uiso 1 1 calc R . . C5 C 1.0690(7) 0.6787(7) 0.2582(6) 0.048(2) Uani 1 1 d . . . H5 H 1.0895 0.6135 0.2628 0.057 Uiso 1 1 calc R . . C6 C 1.1269(6) 0.7308(6) 0.2952(6) 0.0388(17) Uani 1 1 d . . . H6 H 1.1864 0.7009 0.3245 0.047 Uiso 1 1 calc R . . C7 C 1.2805(4) 0.9705(5) 0.2336(4) 0.0225(11) Uani 1 1 d . . . C8 C 1.2970(5) 1.0745(5) 0.2052(4) 0.0272(13) Uani 1 1 d . . . H8 H 1.2523 1.1077 0.2350 0.033 Uiso 1 1 calc R . . C9 C 1.3800(5) 1.1325(6) 0.1320(5) 0.0336(15) Uani 1 1 d . . . H9 H 1.3913 1.2045 0.1122 0.040 Uiso 1 1 calc R . . C10 C 1.4442(5) 1.0832(6) 0.0898(5) 0.0346(16) Uani 1 1 d . . . H10 H 1.5009 1.1210 0.0411 0.041 Uiso 1 1 calc R . . C11 C 1.4261(5) 0.9776(6) 0.1185(5) 0.0313(14) Uani 1 1 d . . . H11 H 1.4701 0.9436 0.0891 0.038 Uiso 1 1 calc R . . C12 C 1.3445(5) 0.9233(6) 0.1891(5) 0.0296(13) Uani 1 1 d . . . H12 H 1.3319 0.8517 0.2077 0.036 Uiso 1 1 calc R . . C13 C 1.2311(5) 0.8025(5) 0.4238(4) 0.0245(12) Uani 1 1 d . . . C14 C 1.3344(5) 0.7675(5) 0.4133(5) 0.0288(13) Uani 1 1 d . . . H14 H 1.3797 0.7979 0.3549 0.035 Uiso 1 1 calc R . . C15 C 1.3702(6) 0.6874(6) 0.4895(6) 0.0400(18) Uani 1 1 d . . . H15 H 1.4410 0.6664 0.4831 0.048 Uiso 1 1 calc R . . C16 C 1.3026(8) 0.6389(6) 0.5740(6) 0.047(2) Uani 1 1 d . . . H16 H 1.3248 0.5816 0.6240 0.056 Uiso 1 1 calc R . . C17 C 1.2018(7) 0.6754(7) 0.5845(6) 0.0454(19) Uani 1 1 d . . . H17 H 1.1571 0.6452 0.6433 0.054 Uiso 1 1 calc R . . C18 C 1.1652(6) 0.7561(6) 0.5100(5) 0.0338(15) Uani 1 1 d . . . H18 H 1.0957 0.7791 0.5180 0.041 Uiso 1 1 calc R . . C19 C 0.7522(4) 1.2821(5) 0.1189(4) 0.0205(11) Uani 1 1 d . . . C20 C 0.7358(5) 1.3369(5) 0.1709(4) 0.0243(12) Uani 1 1 d . . . H20 H 0.7822 1.3303 0.2140 0.029 Uiso 1 1 calc R . . C21 C 0.6527(5) 1.4012(5) 0.1608(5) 0.0305(14) Uani 1 1 d . . . H21 H 0.6416 1.4385 0.1969 0.037 Uiso 1 1 calc R . . C22 C 0.5861(5) 1.4109(5) 0.0982(5) 0.0293(13) Uani 1 1 d . . . H22 H 0.5294 1.4558 0.0909 0.035 Uiso 1 1 calc R . . C23 C 0.5998(6) 1.3566(6) 0.0458(5) 0.0368(16) Uani 1 1 d . . . H23 H 0.5525 1.3627 0.0035 0.044 Uiso 1 1 calc R . . C24 C 0.6843(5) 1.2928(6) 0.0562(4) 0.0289(14) Uani 1 1 d . . . H24 H 0.6956 1.2560 0.0197 0.035 Uiso 1 1 calc R . . C25 C 0.9760(5) 1.2696(5) 0.0512(4) 0.0231(12) Uani 1 1 d . . . C26 C 0.9688(5) 1.3689(6) -0.0169(5) 0.0333(15) Uani 1 1 d . . . H26 H 0.9022 1.3997 -0.0213 0.040 Uiso 1 1 calc R . . C27 C 1.0597(6) 1.4224(6) -0.0784(6) 0.0412(18) Uani 1 1 d . . . H27 H 1.0553 1.4907 -0.1240 0.049 Uiso 1 1 calc R . . C28 C 1.1559(6) 1.3776(6) -0.0742(5) 0.0363(16) Uani 1 1 d . . . H28 H 1.2165 1.4145 -0.1186 0.044 Uiso 1 1 calc R . . C29 C 1.1658(5) 1.2810(6) -0.0074(5) 0.0324(15) Uani 1 1 d . . . H29 H 1.2329 1.2509 -0.0039 0.039 Uiso 1 1 calc R . . C30 C 1.0735(5) 1.2266(5) 0.0569(5) 0.0305(14) Uani 1 1 d . . . H30 H 1.0791 1.1597 0.1045 0.037 Uiso 1 1 calc R . . C31 C 0.8204(5) 1.0999(5) 0.1018(4) 0.0235(12) Uani 1 1 d . . . C32 C 0.7373(5) 1.0276(6) 0.1585(5) 0.0309(14) Uani 1 1 d . . . H32 H 0.7053 1.0288 0.2146 0.037 Uiso 1 1 calc R . . C33 C 0.7005(6) 0.9545(6) 0.1347(6) 0.0365(16) Uani 1 1 d . . . H33 H 0.6441 0.9056 0.1747 0.044 Uiso 1 1 calc R . . C34 C 0.7453(6) 0.9521(6) 0.0534(6) 0.0378(17) Uani 1 1 d . . . H34 H 0.7182 0.9035 0.0355 0.045 Uiso 1 1 calc R . . C35 C 0.8298(9) 1.0210(8) -0.0021(6) 0.057(2) Uani 1 1 d . . . H35 H 0.8633 1.0173 -0.0568 0.068 Uiso 1 1 calc R . . C36 C 0.8670(7) 1.0960(6) 0.0210(5) 0.0394(18) Uani 1 1 d . . . H36 H 0.9241 1.1443 -0.0187 0.047 Uiso 1 1 calc R . . C37 C 0.7021(5) 0.7412(5) 0.5136(4) 0.0252(12) Uani 1 1 d . . . C38 C 0.6655(6) 0.6393(6) 0.5647(5) 0.0366(16) Uani 1 1 d . . . H38 H 0.6540 0.6092 0.6306 0.044 Uiso 1 1 calc R . . C39 C 0.6457(7) 0.5809(6) 0.5182(6) 0.0430(18) Uani 1 1 d . . . H39 H 0.6245 0.5097 0.5526 0.052 Uiso 1 1 calc R . . C40 C 0.6564(6) 0.6252(6) 0.4238(5) 0.0376(16) Uani 1 1 d . . . H40 H 0.6396 0.5856 0.3930 0.045 Uiso 1 1 calc R . . C41 C 0.6916(7) 0.7277(7) 0.3730(6) 0.048(2) Uani 1 1 d . . . H41 H 0.6995 0.7582 0.3073 0.058 Uiso 1 1 calc R . . C42 C 0.7153(6) 0.7857(6) 0.4165(5) 0.0355(16) Uani 1 1 d . . . H42 H 0.7405 0.8558 0.3812 0.043 Uiso 1 1 calc R . . C43 C 0.5935(4) 0.8647(4) 0.5960(4) 0.0199(11) Uani 1 1 d . . . C44 C 0.5880(5) 0.9565(6) 0.6055(5) 0.0291(14) Uani 1 1 d . . . H44 H 0.6518 0.9959 0.5975 0.035 Uiso 1 1 calc R . . C45 C 0.4897(5) 0.9901(6) 0.6264(5) 0.0326(15) Uani 1 1 d . . . H45 H 0.4867 1.0503 0.6363 0.039 Uiso 1 1 calc R . . C46 C 0.3966(5) 0.9374(5) 0.6331(4) 0.0286(13) Uani 1 1 d . . . H46 H 0.3295 0.9628 0.6447 0.034 Uiso 1 1 calc R . . C47 C 0.4002(5) 0.8484(6) 0.6230(5) 0.0343(15) Uani 1 1 d . . . H47 H 0.3353 0.8116 0.6288 0.041 Uiso 1 1 calc R . . C48 C 0.4977(5) 0.8108(6) 0.6045(5) 0.0310(14) Uani 1 1 d . . . H48 H 0.4993 0.7488 0.5976 0.037 Uiso 1 1 calc R . . C49 C 0.7621(5) 0.7413(5) 0.6799(4) 0.0225(11) Uani 1 1 d . . . C50 C 0.8702(5) 0.7252(6) 0.6842(5) 0.0313(14) Uani 1 1 d . . . H50 H 0.9216 0.7581 0.6297 0.038 Uiso 1 1 calc R . . C51 C 0.9034(6) 0.6616(6) 0.7674(6) 0.0404(18) Uani 1 1 d . . . H51 H 0.9770 0.6492 0.7694 0.049 Uiso 1 1 calc R . . C52 C 0.8289(6) 0.6163(6) 0.8476(5) 0.0378(17) Uani 1 1 d . . . H52 H 0.8522 0.5749 0.9049 0.045 Uiso 1 1 calc R . . C53 C 0.7213(6) 0.6307(5) 0.8455(5) 0.0325(14) Uani 1 1 d . . . H53 H 0.6706 0.5985 0.9006 0.039 Uiso 1 1 calc R . . C54 C 0.6877(5) 0.6935(5) 0.7609(5) 0.0284(13) Uani 1 1 d . . . H54 H 0.6138 0.7036 0.7587 0.034 Uiso 1 1 calc R . . C55 C 0.4019(6) 0.6317(6) 0.2022(5) 0.0364(16) Uani 1 1 d . . . O1S O 0.9471(4) 0.5710(4) 0.5303(5) 0.065(2) Uani 1 1 d . . . H2S H 0.9155 0.5646 0.5819 0.097 Uiso 1 1 d R . . H1S H 1.0120 0.5860 0.5271 0.097 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01727(9) 0.02238(11) 0.01921(10) -0.01027(8) -0.00427(7) 0.00449(8) Au2 0.01644(9) 0.01942(11) 0.01824(10) -0.00829(8) -0.00356(7) 0.00180(7) Au3 0.01751(9) 0.01804(11) 0.01887(10) -0.00872(8) -0.00466(7) 0.00257(7) P1 0.0183(6) 0.0239(8) 0.0224(7) -0.0128(6) -0.0044(5) 0.0044(6) P2 0.0205(6) 0.0189(7) 0.0205(7) -0.0090(6) -0.0055(5) 0.0033(5) P3 0.0203(6) 0.0183(7) 0.0204(7) -0.0088(6) -0.0046(5) 0.0017(5) S1 0.0362(9) 0.0308(10) 0.0415(10) -0.0122(8) -0.0184(7) 0.0019(7) O1 0.0191(18) 0.024(2) 0.0195(19) -0.0105(17) -0.0041(15) 0.0028(16) O2 0.031(3) 0.074(5) 0.034(3) -0.004(3) 0.001(2) 0.006(3) O3 0.102(6) 0.031(4) 0.148(8) -0.043(4) -0.087(6) 0.014(4) O4 0.075(4) 0.044(4) 0.043(3) -0.025(3) -0.032(3) 0.035(3) F1 0.050(3) 0.068(4) 0.043(3) -0.030(3) -0.023(2) 0.031(2) F2 0.090(4) 0.097(5) 0.030(3) -0.026(3) 0.004(3) 0.038(4) F3 0.071(4) 0.045(3) 0.078(4) -0.028(3) -0.001(3) -0.030(3) C1 0.019(2) 0.030(3) 0.022(3) -0.015(2) -0.001(2) 0.000(2) C2 0.038(4) 0.040(4) 0.033(3) -0.023(3) -0.010(3) 0.007(3) C3 0.038(4) 0.064(6) 0.044(4) -0.028(4) -0.018(3) 0.003(4) C4 0.044(4) 0.076(7) 0.043(4) -0.038(5) -0.007(3) -0.017(4) C5 0.053(5) 0.046(5) 0.061(5) -0.039(5) -0.011(4) -0.002(4) C6 0.035(4) 0.038(4) 0.052(5) -0.027(4) -0.009(3) 0.001(3) C7 0.020(3) 0.025(3) 0.024(3) -0.012(2) -0.003(2) 0.001(2) C8 0.028(3) 0.027(3) 0.028(3) -0.016(3) 0.001(2) 0.001(2) C9 0.034(3) 0.027(4) 0.034(4) -0.009(3) 0.000(3) -0.005(3) C10 0.022(3) 0.051(5) 0.031(3) -0.019(3) 0.001(2) -0.001(3) C11 0.030(3) 0.033(4) 0.035(3) -0.020(3) 0.000(3) 0.002(3) C12 0.029(3) 0.031(4) 0.034(3) -0.019(3) -0.006(3) 0.005(3) C13 0.028(3) 0.021(3) 0.029(3) -0.014(2) -0.008(2) 0.004(2) C14 0.024(3) 0.026(3) 0.044(4) -0.019(3) -0.014(3) 0.008(2) C15 0.049(4) 0.037(4) 0.053(5) -0.031(4) -0.029(4) 0.020(3) C16 0.080(6) 0.025(4) 0.050(5) -0.021(4) -0.041(4) 0.021(4) C17 0.052(5) 0.040(5) 0.035(4) -0.006(3) -0.015(3) 0.008(4) C18 0.043(4) 0.026(4) 0.030(3) -0.010(3) -0.007(3) 0.006(3) C19 0.021(3) 0.017(3) 0.020(3) -0.006(2) -0.002(2) 0.001(2) C20 0.027(3) 0.020(3) 0.027(3) -0.012(2) -0.006(2) 0.002(2) C21 0.032(3) 0.025(3) 0.037(4) -0.017(3) -0.001(3) 0.004(3) C22 0.027(3) 0.019(3) 0.038(4) -0.008(3) -0.006(3) 0.007(2) C23 0.033(3) 0.043(4) 0.038(4) -0.017(3) -0.020(3) 0.017(3) C24 0.031(3) 0.034(4) 0.027(3) -0.016(3) -0.014(2) 0.014(3) C25 0.027(3) 0.021(3) 0.024(3) -0.013(2) -0.003(2) 0.001(2) C26 0.029(3) 0.026(4) 0.036(4) -0.007(3) 0.000(3) 0.005(3) C27 0.042(4) 0.028(4) 0.040(4) -0.006(3) 0.007(3) 0.001(3) C28 0.030(3) 0.044(5) 0.032(4) -0.018(3) 0.005(3) -0.005(3) C29 0.025(3) 0.038(4) 0.041(4) -0.024(3) 0.000(3) 0.005(3) C30 0.028(3) 0.027(4) 0.034(3) -0.010(3) -0.006(3) 0.009(3) C31 0.023(3) 0.019(3) 0.031(3) -0.012(2) -0.009(2) 0.002(2) C32 0.031(3) 0.034(4) 0.035(3) -0.022(3) -0.004(3) 0.001(3) C33 0.032(3) 0.028(4) 0.051(4) -0.016(3) -0.015(3) 0.000(3) C34 0.053(4) 0.025(4) 0.048(4) -0.022(3) -0.026(4) 0.005(3) C35 0.092(7) 0.060(6) 0.030(4) -0.032(4) -0.008(4) 0.002(5) C36 0.063(5) 0.030(4) 0.025(3) -0.016(3) 0.004(3) -0.013(3) C37 0.026(3) 0.029(3) 0.024(3) -0.015(3) -0.006(2) 0.004(2) C38 0.060(5) 0.022(3) 0.029(3) -0.010(3) -0.015(3) 0.001(3) C39 0.070(5) 0.023(4) 0.041(4) -0.015(3) -0.021(4) 0.005(4) C40 0.053(4) 0.031(4) 0.044(4) -0.029(3) -0.015(3) 0.003(3) C41 0.071(6) 0.050(5) 0.028(4) -0.021(4) -0.008(4) 0.004(4) C42 0.048(4) 0.031(4) 0.026(3) -0.013(3) 0.002(3) -0.004(3) C43 0.023(3) 0.016(3) 0.017(2) -0.003(2) -0.004(2) 0.001(2) C44 0.018(3) 0.042(4) 0.032(3) -0.020(3) -0.004(2) 0.003(3) C45 0.032(3) 0.034(4) 0.041(4) -0.025(3) -0.008(3) 0.013(3) C46 0.024(3) 0.030(4) 0.028(3) -0.010(3) 0.001(2) 0.000(2) C47 0.023(3) 0.041(4) 0.041(4) -0.021(3) -0.001(3) -0.005(3) C48 0.027(3) 0.027(4) 0.038(4) -0.015(3) -0.004(3) -0.004(3) C49 0.027(3) 0.017(3) 0.027(3) -0.011(2) -0.010(2) 0.004(2) C50 0.027(3) 0.030(4) 0.031(3) -0.007(3) -0.008(3) 0.004(3) C51 0.033(4) 0.037(4) 0.046(4) -0.009(3) -0.021(3) 0.005(3) C52 0.054(4) 0.029(4) 0.034(4) -0.012(3) -0.026(3) 0.008(3) C53 0.044(4) 0.024(3) 0.025(3) -0.006(3) -0.005(3) -0.003(3) C54 0.027(3) 0.029(4) 0.031(3) -0.014(3) -0.008(2) 0.005(3) C55 0.043(4) 0.044(5) 0.024(3) -0.018(3) 0.002(3) 0.002(3) O1S 0.025(3) 0.026(3) 0.098(5) 0.017(3) -0.018(3) -0.006(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 O1 2.048(4) . ? Au1 P1 2.2234(15) . ? Au1 Au3 2.9612(4) . ? Au1 Au2 3.0447(4) . ? Au1 Au2 3.0537(4) 2_776 ? Au2 O1 2.038(4) . ? Au2 P3 2.2308(16) . ? Au2 Au1 3.0537(4) 2_776 ? Au2 Au3 3.1888(4) . ? Au3 O1 2.048(4) . ? Au3 P2 2.2222(15) . ? P1 C13 1.805(6) . ? P1 C1 1.817(6) . ? P1 C7 1.827(6) . ? P2 C25 1.811(6) . ? P2 C31 1.813(6) . ? P2 C19 1.817(6) . ? P3 C43 1.804(6) . ? P3 C49 1.810(6) . ? P3 C37 1.823(6) . ? S1 O3 1.408(7) . ? S1 O2 1.447(6) . ? S1 O4 1.458(6) . ? S1 C55 1.830(8) . ? F1 C55 1.357(9) . ? F2 C55 1.335(8) . ? F3 C55 1.269(9) . ? C1 C6 1.379(10) . ? C1 C2 1.405(9) . ? C2 C3 1.373(10) . ? C2 H2 0.9500 . ? C3 C4 1.397(13) . ? C3 H3 0.9500 . ? C4 C5 1.381(13) . ? C4 H4 0.9500 . ? C5 C6 1.411(10) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.374(9) . ? C7 C12 1.377(8) . ? C8 C9 1.413(9) . ? C8 H8 0.9500 . ? C9 C10 1.376(10) . ? C9 H9 0.9500 . ? C10 C11 1.397(11) . ? C10 H10 0.9500 . ? C11 C12 1.370(9) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.398(9) . ? C13 C14 1.415(8) . ? C14 C15 1.409(10) . ? C14 H14 0.9500 . ? C15 C16 1.391(13) . ? C15 H15 0.9500 . ? C16 C17 1.394(12) . ? C16 H16 0.9500 . ? C17 C18 1.403(10) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.383(8) . ? C19 C24 1.383(8) . ? C20 C21 1.380(9) . ? C20 H20 0.9500 . ? C21 C22 1.373(10) . ? C21 H21 0.9500 . ? C22 C23 1.381(10) . ? C22 H22 0.9500 . ? C23 C24 1.389(9) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.377(9) . ? C25 C26 1.391(9) . ? C26 C27 1.386(10) . ? C26 H26 0.9500 . ? C27 C28 1.373(11) . ? C27 H27 0.9500 . ? C28 C29 1.365(11) . ? C28 H28 0.9500 . ? C29 C30 1.419(9) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.382(9) . ? C31 C32 1.392(9) . ? C32 C33 1.375(10) . ? C32 H32 0.9500 . ? C33 C34 1.374(11) . ? C33 H33 0.9500 . ? C34 C35 1.377(13) . ? C34 H34 0.9500 . ? C35 C36 1.396(11) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.379(10) . ? C37 C42 1.403(9) . ? C38 C39 1.399(10) . ? C38 H38 0.9500 . ? C39 C40 1.364(11) . ? C39 H39 0.9500 . ? C40 C41 1.383(12) . ? C40 H40 0.9500 . ? C41 C42 1.367(11) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.401(9) . ? C43 C48 1.402(8) . ? C44 C45 1.384(9) . ? C44 H44 0.9500 . ? C45 C46 1.372(9) . ? C45 H45 0.9500 . ? C46 C47 1.365(10) . ? C46 H46 0.9500 . ? C47 C48 1.392(9) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C50 1.394(8) . ? C49 C54 1.395(9) . ? C50 C51 1.387(10) . ? C50 H50 0.9500 . ? C51 C52 1.387(11) . ? C51 H51 0.9500 . ? C52 C53 1.380(10) . ? C52 H52 0.9500 . ? C53 C54 1.404(9) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? O1S H2S 0.8399 . ? O1S H1S 0.8399 . ? 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 O1 Au1 P1 172.04(12) . . ? O1 Au1 Au3 43.69(11) . . ? P1 Au1 Au3 130.67(4) . . ? O1 Au1 Au2 41.70(12) . . ? P1 Au1 Au2 133.39(4) . . ? Au3 Au1 Au2 64.122(10) . . ? O1 Au1 Au2 78.41(11) . 2_776 ? P1 Au1 Au2 109.08(4) . 2_776 ? Au3 Au1 Au2 116.799(10) . 2_776 ? Au2 Au1 Au2 91.227(10) . 2_776 ? O1 Au2 P3 178.96(12) . . ? O1 Au2 Au1 41.97(11) . . ? P3 Au2 Au1 137.53(4) . . ? O1 Au2 Au1 76.47(11) . 2_776 ? P3 Au2 Au1 104.54(4) . 2_776 ? Au1 Au2 Au1 88.773(11) . 2_776 ? O1 Au2 Au3 38.80(11) . . ? P3 Au2 Au3 140.31(4) . . ? Au1 Au2 Au3 56.667(7) . . ? Au1 Au2 Au3 113.468(12) 2_776 . ? O1 Au3 P2 176.66(12) . . ? O1 Au3 Au1 43.71(11) . . ? P2 Au3 Au1 134.56(4) . . ? O1 Au3 Au2 38.59(12) . . ? P2 Au3 Au2 144.47(4) . . ? Au1 Au3 Au2 59.211(8) . . ? C13 P1 C1 104.9(3) . . ? C13 P1 C7 109.1(3) . . ? C1 P1 C7 105.5(3) . . ? C13 P1 Au1 113.4(2) . . ? C1 P1 Au1 109.10(19) . . ? C7 P1 Au1 114.2(2) . . ? C25 P2 C31 106.2(3) . . ? C25 P2 C19 107.2(3) . . ? C31 P2 C19 105.0(3) . . ? C25 P2 Au3 110.2(2) . . ? C31 P2 Au3 114.5(2) . . ? C19 P2 Au3 113.34(19) . . ? C43 P3 C49 105.6(3) . . ? C43 P3 C37 105.9(3) . . ? C49 P3 C37 106.3(3) . . ? C43 P3 Au2 111.7(2) . . ? C49 P3 Au2 112.3(2) . . ? C37 P3 Au2 114.4(2) . . ? O3 S1 O2 116.9(5) . . ? O3 S1 O4 114.9(4) . . ? O2 S1 O4 114.8(4) . . ? O3 S1 C55 103.2(4) . . ? O2 S1 C55 101.6(3) . . ? O4 S1 C55 102.4(4) . . ? Au2 O1 Au3 102.61(17) . . ? Au2 O1 Au1 96.33(18) . . ? Au3 O1 Au1 92.59(16) . . ? C6 C1 C2 119.4(6) . . ? C6 C1 P1 121.3(5) . . ? C2 C1 P1 119.2(5) . . ? C3 C2 C1 120.7(7) . . ? C3 C2 H2 119.6 . . ? C1 C2 H2 119.6 . . ? C2 C3 C4 120.2(7) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C5 C4 C3 119.7(7) . . ? C5 C4 H4 120.2 . . ? C3 C4 H4 120.2 . . ? C4 C5 C6 120.2(8) . . ? C4 C5 H5 119.9 . . ? C6 C5 H5 119.9 . . ? C1 C6 C5 119.9(7) . . ? C1 C6 H6 120.1 . . ? C5 C6 H6 120.1 . . ? C8 C7 C12 119.4(6) . . ? C8 C7 P1 118.9(4) . . ? C12 C7 P1 121.7(5) . . ? C7 C8 C9 120.5(6) . . ? C7 C8 H8 119.8 . . ? C9 C8 H8 119.8 . . ? C10 C9 C8 119.0(7) . . ? C10 C9 H9 120.5 . . ? C8 C9 H9 120.5 . . ? C9 C10 C11 120.1(6) . . ? C9 C10 H10 119.9 . . ? C11 C10 H10 119.9 . . ? C12 C11 C10 119.7(6) . . ? C12 C11 H11 120.2 . . ? C10 C11 H11 120.2 . . ? C11 C12 C7 121.3(7) . . ? C11 C12 H12 119.4 . . ? C7 C12 H12 119.4 . . ? C18 C13 C14 119.2(6) . . ? C18 C13 P1 116.8(5) . . ? C14 C13 P1 123.9(5) . . ? C15 C14 C13 120.0(7) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C16 C15 C14 120.4(7) . . ? C16 C15 H15 119.8 . . ? C14 C15 H15 119.8 . . ? C15 C16 C17 119.2(7) . . ? C15 C16 H16 120.4 . . ? C17 C16 H16 120.4 . . ? C16 C17 C18 121.2(8) . . ? C16 C17 H17 119.4 . . ? C18 C17 H17 119.4 . . ? C13 C18 C17 119.9(7) . . ? C13 C18 H18 120.1 . . ? C17 C18 H18 120.1 . . ? C20 C19 C24 119.0(6) . . ? C20 C19 P2 119.2(4) . . ? C24 C19 P2 121.8(5) . . ? C21 C20 C19 120.6(6) . . ? C21 C20 H20 119.7 . . ? C19 C20 H20 119.7 . . ? C22 C21 C20 119.5(6) . . ? C22 C21 H21 120.2 . . ? C20 C21 H21 120.2 . . ? C21 C22 C23 121.3(6) . . ? C21 C22 H22 119.4 . . ? C23 C22 H22 119.4 . . ? C22 C23 C24 118.5(6) . . ? C22 C23 H23 120.8 . . ? C24 C23 H23 120.8 . . ? C19 C24 C23 121.0(6) . . ? C19 C24 H24 119.5 . . ? C23 C24 H24 119.5 . . ? C30 C25 C26 119.3(6) . . ? C30 C25 P2 118.8(5) . . ? C26 C25 P2 121.9(5) . . ? C27 C26 C25 119.5(6) . . ? C27 C26 H26 120.2 . . ? C25 C26 H26 120.2 . . ? C28 C27 C26 120.7(7) . . ? C28 C27 H27 119.6 . . ? C26 C27 H27 119.6 . . ? C29 C28 C27 121.1(7) . . ? C29 C28 H28 119.5 . . ? C27 C28 H28 119.5 . . ? C28 C29 C30 118.4(6) . . ? C28 C29 H29 120.8 . . ? C30 C29 H29 120.8 . . ? C25 C30 C29 120.8(6) . . ? C25 C30 H30 119.6 . . ? C29 C30 H30 119.6 . . ? C36 C31 C32 118.5(6) . . ? C36 C31 P2 122.7(5) . . ? C32 C31 P2 118.8(5) . . ? C33 C32 C31 121.4(6) . . ? C33 C32 H32 119.3 . . ? C31 C32 H32 119.3 . . ? C34 C33 C32 120.1(7) . . ? C34 C33 H33 119.9 . . ? C32 C33 H33 119.9 . . ? C33 C34 C35 119.3(7) . . ? C33 C34 H34 120.4 . . ? C35 C34 H34 120.4 . . ? C34 C35 C36 120.9(7) . . ? C34 C35 H35 119.5 . . ? C36 C35 H35 119.5 . . ? C31 C36 C35 119.7(7) . . ? C31 C36 H36 120.1 . . ? C35 C36 H36 120.1 . . ? C38 C37 C42 120.0(6) . . ? C38 C37 P3 121.6(5) . . ? C42 C37 P3 118.2(5) . . ? C37 C38 C39 119.0(7) . . ? C37 C38 H38 120.5 . . ? C39 C38 H38 120.5 . . ? C40 C39 C38 120.7(7) . . ? C40 C39 H39 119.7 . . ? C38 C39 H39 119.7 . . ? C39 C40 C41 120.0(7) . . ? C39 C40 H40 120.0 . . ? C41 C40 H40 120.0 . . ? C42 C41 C40 120.6(7) . . ? C42 C41 H41 119.7 . . ? C40 C41 H41 119.7 . . ? C41 C42 C37 119.7(7) . . ? C41 C42 H42 120.1 . . ? C37 C42 H42 120.1 . . ? C44 C43 C48 118.5(6) . . ? C44 C43 P3 118.5(4) . . ? C48 C43 P3 123.0(5) . . ? C45 C44 C43 120.1(6) . . ? C45 C44 H44 119.9 . . ? C43 C44 H44 119.9 . . ? C46 C45 C44 120.7(7) . . ? C46 C45 H45 119.7 . . ? C44 C45 H45 119.7 . . ? C47 C46 C45 120.1(6) . . ? C47 C46 H46 120.0 . . ? C45 C46 H46 120.0 . . ? C46 C47 C48 120.8(6) . . ? C46 C47 H47 119.6 . . ? C48 C47 H47 119.6 . . ? C47 C48 C43 119.8(6) . . ? C47 C48 H48 120.1 . . ? C43 C48 H48 120.1 . . ? C50 C49 C54 119.0(6) . . ? C50 C49 P3 118.6(5) . . ? C54 C49 P3 122.5(5) . . ? C51 C50 C49 120.6(7) . . ? C51 C50 H50 119.7 . . ? C49 C50 H50 119.7 . . ? C52 C51 C50 119.8(7) . . ? C52 C51 H51 120.1 . . ? C50 C51 H51 120.1 . . ? C53 C52 C51 120.9(6) . . ? C53 C52 H52 119.5 . . ? C51 C52 H52 119.5 . . ? C52 C53 C54 119.2(6) . . ? C52 C53 H53 120.4 . . ? C54 C53 H53 120.4 . . ? C49 C54 C53 120.5(6) . . ? C49 C54 H54 119.7 . . ? C53 C54 H54 119.7 . . ? F3 C55 F2 107.6(7) . . ? F3 C55 F1 107.8(7) . . ? F2 C55 F1 106.9(6) . . ? F3 C55 S1 113.0(6) . . ? F2 C55 S1 112.2(5) . . ? F1 C55 S1 109.1(5) . . ? H2S O1S H1S 107.2 . . ? 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 O1 -170.98(17) . . . . ? Au3 Au1 Au2 O1 -48.43(16) . . . . ? Au2 Au1 Au2 O1 70.97(16) 2_776 . . . ? O1 Au1 Au2 P3 178.64(17) . . . . ? P1 Au1 Au2 P3 7.66(8) . . . . ? Au3 Au1 Au2 P3 130.21(6) . . . . ? Au2 Au1 Au2 P3 -110.39(6) 2_776 . . . ? O1 Au1 Au2 Au1 -70.97(16) . . . 2_776 ? P1 Au1 Au2 Au1 118.05(5) . . . 2_776 ? Au3 Au1 Au2 Au1 -119.396(12) . . . 2_776 ? Au2 Au1 Au2 Au1 0.0 2_776 . . 2_776 ? O1 Au1 Au2 Au3 48.43(16) . . . . ? P1 Au1 Au2 Au3 -122.56(5) . . . . ? Au2 Au1 Au2 Au3 119.396(12) 2_776 . . . ? P1 Au1 Au3 O1 172.24(18) . . . . ? Au2 Au1 Au3 O1 46.09(17) . . . . ? Au2 Au1 Au3 O1 -31.29(17) 2_776 . . . ? O1 Au1 Au3 P2 175.93(18) . . . . ? P1 Au1 Au3 P2 -11.83(8) . . . . ? Au2 Au1 Au3 P2 -137.97(6) . . . . ? Au2 Au1 Au3 P2 144.64(6) 2_776 . . . ? O1 Au1 Au3 Au2 -46.09(17) . . . . ? P1 Au1 Au3 Au2 126.15(6) . . . . ? Au2 Au1 Au3 Au2 -77.387(12) 2_776 . . . ? P3 Au2 Au3 O1 -179.12(19) . . . . ? Au1 Au2 Au3 O1 -52.97(18) . . . . ? Au1 Au2 Au3 O1 18.76(18) 2_776 . . . ? O1 Au2 Au3 P2 177.79(19) . . . . ? P3 Au2 Au3 P2 -1.33(9) . . . . ? Au1 Au2 Au3 P2 124.82(7) . . . . ? Au1 Au2 Au3 P2 -163.45(7) 2_776 . . . ? O1 Au2 Au3 Au1 52.97(18) . . . . ? P3 Au2 Au3 Au1 -126.15(6) . . . . ? Au1 Au2 Au3 Au1 71.732(12) 2_776 . . . ? O1 Au1 P1 C13 -121.3(9) . . . . ? Au3 Au1 P1 C13 -163.7(2) . . . . ? Au2 Au1 P1 C13 -72.5(2) . . . . ? Au2 Au1 P1 C13 38.5(2) 2_776 . . . ? O1 Au1 P1 C1 -4.9(9) . . . . ? Au3 Au1 P1 C1 -47.2(2) . . . . ? Au2 Au1 P1 C1 43.9(2) . . . . ? Au2 Au1 P1 C1 154.9(2) 2_776 . . . ? O1 Au1 P1 C7 112.9(9) . . . . ? Au3 Au1 P1 C7 70.6(2) . . . . ? Au2 Au1 P1 C7 161.8(2) . . . . ? Au2 Au1 P1 C7 -87.3(2) 2_776 . . . ? O1 Au3 P2 C25 -1(2) . . . . ? Au1 Au3 P2 C25 -58.3(2) . . . . ? Au2 Au3 P2 C25 -156.5(2) . . . . ? O1 Au3 P2 C31 119(2) . . . . ? Au1 Au3 P2 C31 61.3(2) . . . . ? Au2 Au3 P2 C31 -36.9(2) . . . . ? O1 Au3 P2 C19 -121(2) . . . . ? Au1 Au3 P2 C19 -178.3(2) . . . . ? Au2 Au3 P2 C19 83.5(2) . . . . ? O1 Au2 P3 C43 -107(7) . . . . ? Au1 Au2 P3 C43 -167.84(19) . . . . ? Au1 Au2 P3 C43 87.7(2) 2_776 . . . ? Au3 Au2 P3 C43 -75.4(2) . . . . ? O1 Au2 P3 C49 134(7) . . . . ? Au1 Au2 P3 C49 73.8(2) . . . . ? Au1 Au2 P3 C49 -30.7(2) 2_776 . . . ? Au3 Au2 P3 C49 166.2(2) . . . . ? O1 Au2 P3 C37 13(7) . . . . ? Au1 Au2 P3 C37 -47.5(2) . . . . ? Au1 Au2 P3 C37 -152.0(2) 2_776 . . . ? Au3 Au2 P3 C37 44.9(2) . . . . ? P3 Au2 O1 Au3 33(7) . . . . ? Au1 Au2 O1 Au3 94.10(19) . . . . ? Au1 Au2 O1 Au3 -162.33(17) 2_776 . . . ? P3 Au2 O1 Au1 -61(7) . . . . ? Au1 Au2 O1 Au1 103.57(13) 2_776 . . . ? Au3 Au2 O1 Au1 -94.10(19) . . . . ? P2 Au3 O1 Au2 -157(2) . . . . ? Au1 Au3 O1 Au2 -97.1(2) . . . . ? P2 Au3 O1 Au1 -60(2) . . . . ? Au2 Au3 O1 Au1 97.1(2) . . . . ? P1 Au1 O1 Au2 55.3(9) . . . . ? Au3 Au1 O1 Au2 103.00(19) . . . . ? Au2 Au1 O1 Au2 -105.25(13) 2_776 . . . ? P1 Au1 O1 Au3 -47.7(10) . . . . ? Au2 Au1 O1 Au3 -103.00(19) . . . . ? Au2 Au1 O1 Au3 151.75(14) 2_776 . . . ? C13 P1 C1 C6 -30.1(6) . . . . ? C7 P1 C1 C6 85.0(6) . . . . ? Au1 P1 C1 C6 -151.9(5) . . . . ? C13 P1 C1 C2 153.2(5) . . . . ? C7 P1 C1 C2 -91.7(5) . . . . ? Au1 P1 C1 C2 31.4(6) . . . . ? C6 C1 C2 C3 -0.9(11) . . . . ? P1 C1 C2 C3 175.9(6) . . . . ? C1 C2 C3 C4 1.1(12) . . . . ? C2 C3 C4 C5 -0.6(13) . . . . ? C3 C4 C5 C6 0.0(13) . . . . ? C2 C1 C6 C5 0.2(11) . . . . ? P1 C1 C6 C5 -176.5(6) . . . . ? C4 C5 C6 C1 0.2(13) . . . . ? C13 P1 C7 C8 -118.0(5) . . . . ? C1 P1 C7 C8 129.8(5) . . . . ? Au1 P1 C7 C8 9.9(6) . . . . ? C13 P1 C7 C12 62.1(6) . . . . ? C1 P1 C7 C12 -50.1(6) . . . . ? Au1 P1 C7 C12 -169.9(5) . . . . ? C12 C7 C8 C9 -1.0(10) . . . . ? P1 C7 C8 C9 179.1(5) . . . . ? C7 C8 C9 C10 -0.2(10) . . . . ? C8 C9 C10 C11 0.9(11) . . . . ? C9 C10 C11 C12 -0.4(11) . . . . ? C10 C11 C12 C7 -0.9(10) . . . . ? C8 C7 C12 C11 1.6(10) . . . . ? P1 C7 C12 C11 -178.5(5) . . . . ? C1 P1 C13 C18 -81.4(6) . . . . ? C7 P1 C13 C18 166.0(5) . . . . ? Au1 P1 C13 C18 37.5(6) . . . . ? C1 P1 C13 C14 93.8(6) . . . . ? C7 P1 C13 C14 -18.9(6) . . . . ? Au1 P1 C13 C14 -147.3(5) . . . . ? C18 C13 C14 C15 -0.7(10) . . . . ? P1 C13 C14 C15 -175.8(5) . . . . ? C13 C14 C15 C16 3.2(11) . . . . ? C14 C15 C16 C17 -4.7(11) . . . . ? C15 C16 C17 C18 3.8(12) . . . . ? C14 C13 C18 C17 -0.3(11) . . . . ? P1 C13 C18 C17 175.2(6) . . . . ? C16 C17 C18 C13 -1.3(12) . . . . ? C25 P2 C19 C20 -93.4(5) . . . . ? C31 P2 C19 C20 154.0(5) . . . . ? Au3 P2 C19 C20 28.3(5) . . . . ? C25 P2 C19 C24 87.3(6) . . . . ? C31 P2 C19 C24 -25.3(6) . . . . ? Au3 P2 C19 C24 -150.9(5) . . . . ? C24 C19 C20 C21 0.3(10) . . . . ? P2 C19 C20 C21 -179.0(5) . . . . ? C19 C20 C21 C22 -0.2(10) . . . . ? C20 C21 C22 C23 0.7(11) . . . . ? C21 C22 C23 C24 -1.2(11) . . . . ? C20 C19 C24 C23 -0.8(10) . . . . ? P2 C19 C24 C23 178.5(6) . . . . ? C22 C23 C24 C19 1.2(11) . . . . ? C31 P2 C25 C30 -76.4(6) . . . . ? C19 P2 C25 C30 171.8(5) . . . . ? Au3 P2 C25 C30 48.0(6) . . . . ? C31 P2 C25 C26 105.9(6) . . . . ? C19 P2 C25 C26 -6.0(6) . . . . ? Au3 P2 C25 C26 -129.7(5) . . . . ? C30 C25 C26 C27 0.6(11) . . . . ? P2 C25 C26 C27 178.3(6) . . . . ? C25 C26 C27 C28 1.6(12) . . . . ? C26 C27 C28 C29 -2.5(13) . . . . ? C27 C28 C29 C30 1.3(11) . . . . ? C26 C25 C30 C29 -1.9(10) . . . . ? P2 C25 C30 C29 -179.6(5) . . . . ? C28 C29 C30 C25 0.9(10) . . . . ? C25 P2 C31 C36 -5.4(7) . . . . ? C19 P2 C31 C36 107.9(6) . . . . ? Au3 P2 C31 C36 -127.2(6) . . . . ? C25 P2 C31 C32 175.9(5) . . . . ? C19 P2 C31 C32 -70.8(6) . . . . ? Au3 P2 C31 C32 54.1(6) . . . . ? C36 C31 C32 C33 -0.9(10) . . . . ? P2 C31 C32 C33 177.9(5) . . . . ? C31 C32 C33 C34 -0.5(11) . . . . ? C32 C33 C34 C35 2.5(12) . . . . ? C33 C34 C35 C36 -3.1(14) . . . . ? C32 C31 C36 C35 0.3(11) . . . . ? P2 C31 C36 C35 -178.4(7) . . . . ? C34 C35 C36 C31 1.7(14) . . . . ? C43 P3 C37 C38 -80.7(6) . . . . ? C49 P3 C37 C38 31.2(6) . . . . ? Au2 P3 C37 C38 155.8(5) . . . . ? C43 P3 C37 C42 94.1(6) . . . . ? C49 P3 C37 C42 -153.9(5) . . . . ? Au2 P3 C37 C42 -29.4(6) . . . . ? C42 C37 C38 C39 2.2(11) . . . . ? P3 C37 C38 C39 177.0(6) . . . . ? C37 C38 C39 C40 -3.7(12) . . . . ? C38 C39 C40 C41 2.8(13) . . . . ? C39 C40 C41 C42 -0.5(13) . . . . ? C40 C41 C42 C37 -0.9(13) . . . . ? C38 C37 C42 C41 0.0(11) . . . . ? P3 C37 C42 C41 -174.9(6) . . . . ? C49 P3 C43 C44 91.7(5) . . . . ? C37 P3 C43 C44 -155.8(5) . . . . ? Au2 P3 C43 C44 -30.6(5) . . . . ? C49 P3 C43 C48 -90.7(6) . . . . ? C37 P3 C43 C48 21.8(6) . . . . ? Au2 P3 C43 C48 147.0(5) . . . . ? C48 C43 C44 C45 2.6(10) . . . . ? P3 C43 C44 C45 -179.7(5) . . . . ? C43 C44 C45 C46 -3.7(11) . . . . ? C44 C45 C46 C47 2.9(11) . . . . ? C45 C46 C47 C48 -1.1(11) . . . . ? C46 C47 C48 C43 0.0(11) . . . . ? C44 C43 C48 C47 -0.8(10) . . . . ? P3 C43 C48 C47 -178.4(5) . . . . ? C43 P3 C49 C50 -159.1(5) . . . . ? C37 P3 C49 C50 88.7(6) . . . . ? Au2 P3 C49 C50 -37.2(6) . . . . ? C43 P3 C49 C54 20.7(6) . . . . ? C37 P3 C49 C54 -91.5(6) . . . . ? Au2 P3 C49 C54 142.6(5) . . . . ? C54 C49 C50 C51 0.9(11) . . . . ? P3 C49 C50 C51 -179.3(6) . . . . ? C49 C50 C51 C52 -2.2(12) . . . . ? C50 C51 C52 C53 2.3(12) . . . . ? C51 C52 C53 C54 -1.1(11) . . . . ? C50 C49 C54 C53 0.3(10) . . . . ? P3 C49 C54 C53 -179.5(5) . . . . ? C52 C53 C54 C49 -0.3(10) . . . . ? O3 S1 C55 F3 179.1(6) . . . . ? O2 S1 C55 F3 57.6(7) . . . . ? O4 S1 C55 F3 -61.3(6) . . . . ? O3 S1 C55 F2 -59.1(7) . . . . ? O2 S1 C55 F2 179.4(6) . . . . ? O4 S1 C55 F2 60.5(7) . . . . ? O3 S1 C55 F1 59.2(6) . . . . ? O2 S1 C55 F1 -62.3(6) . . . . ? O4 S1 C55 F1 178.8(5) . . . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 30.56 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 2.779 _refine_diff_density_min -1.461 _refine_diff_density_rms 0.223 data_cd212226 _database_code_depnum_ccdc_archive 'CCDC 892409' #TrackingRef '3b.cif' _audit_creation_method SHELXL-97 _audit_creation_date 2012-07-05 _audit_update_record 2012-07-05 _chemical_formula_sum 'C111 H92 Au6 Cl2 F6 O8 P6 S2' _chemical_formula_weight 3170.480 _refine_ls_R_factor_all 0.060 _cell_length_a 12.7852(16) _cell_length_b 14.6023(19) _cell_length_c 16.363(2) _cell_angle_alpha 64.009(3) _cell_angle_beta 81.587(3) _cell_angle_gamma 88.896(3) _cell_volume 2712.9(6) _cell_formula_units_Z 1 _symmetry_int_tables_number 2 _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall -P_1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Au ? 1.200 P ? 1.200 S ? 1.200 Cl ? 1.200 F ? 1.200 O ? 1.200 C ? 1.200 H ? 1.200 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv Au1 Au 0.402(0) 1.1296(0) 0.2781(0) 1.000 2 i ? d Uani 0.04108(9) Au2 Au 0.3435(0) 0.956(0) 0.4845(0) 1.000 2 i ? d Uani 0.04182(9) Au3 Au 0.5658(0) 0.9922(0) 0.3734(0) 1.000 2 i ? d Uani 0.0451(1) P1 P 0.3604(2) 1.1937(2) 0.1371(1) 1.000 2 i ? d Uani 0.0443(5) P2 P 0.2282(2) 0.8243(2) 0.5691(1) 1.000 2 i ? d Uani 0.0463(5) P3 P 0.6776(2) 0.8958(2) 0.3315(2) 1.000 2 i ? d Uani 0.0488(5) S1 S 1.0545(3) 0.6603(2) 0.1815(3) 1.000 2 i ? d Uani 0.0995(10) Cl1 Cl 0.4662(10) 0.5707(9) 0.5366(9) 1.000 2 i ? d Uiso 0.353(6) F1 F 0.8754(8) 0.7133(9) 0.1369(8) 1.000 2 i ? d Uani 0.171(4) F2 F 0.8812(12) 0.6212(10) 0.2891(8) 1.000 2 i ? d Uani 0.251(8) F3 F 0.8939(9) 0.5491(9) 0.2030(9) 1.000 2 i ? d Uani 0.210(6) O1 O 0.4480(4) 1.0767(4) 0.4040(3) 1.000 2 i ? d Uani 0.0408(11) O2 O 1.0924(12) 0.5714(10) 0.2523(8) 1.000 2 i ? d Uani 0.190(6) O3 O 1.0622(10) 0.7519(7) 0.1837(11) 1.000 2 i ? d Uani 0.201(6) O4 O 1.0767(7) 0.6592(8) 0.0886(6) 1.000 2 i ? d Uani 0.129(3) C1 C 0.4712(6) 1.2682(6) 0.0518(6) 1.000 2 i ? d Uani 0.051(2) C2 C 0.5713(7) 1.2241(7) 0.0560(7) 1.000 2 i ? d Uani 0.071(3) H2 H 0.5784 1.1590 0.1018 1.000 2 i ? calc Uiso 0.08600 C3 C 0.6578(8) 1.2769(8) -0.0071(8) 1.000 2 i ? d Uani 0.081(3) H3 H 0.7233 1.2478 -0.0046 1.000 2 i ? calc Uiso 0.09700 C4 C 0.6466(9) 1.3730(8) -0.0740(8) 1.000 2 i ? d Uani 0.082(3) H4 H 0.7044 1.4085 -0.1179 1.000 2 i ? calc Uiso 0.09800 C5 C 0.5525(10) 1.4162(8) -0.0765(9) 1.000 2 i ? d Uani 0.106(4) H5 H 0.5481 1.4833 -0.1197 1.000 2 i ? calc Uiso 0.12700 C6 C 0.4625(8) 1.3647(7) -0.0174(7) 1.000 2 i ? d Uani 0.078(3) H6 H 0.3973 1.3943 -0.0238 1.000 2 i ? calc Uiso 0.09400 C7 C 0.3216(5) 1.0991(4) 0.1022(4) 1.000 2 i ? d Uani 0.051(2) C8 C 0.3608(6) 1.1030(5) 0.0168(4) 1.000 2 i ? d Uani 0.104(4) H8 H 0.4115 1.1535 -0.0234 1.000 2 i ? calc Uiso 0.12400 C9 C 0.3243(7) 1.0315(7) -0.0085(5) 1.000 2 i ? d Uani 0.134(5) H9 H 0.3506 1.0342 -0.0656 1.000 2 i ? calc Uiso 0.16100 C10 C 0.2486(7) 0.9560(5) 0.0517(6) 1.000 2 i ? d Uani 0.096(4) H10 H 0.2242 0.9082 0.0348 1.000 2 i ? calc Uiso 0.11500 C11 C 0.2094(5) 0.9521(5) 0.1371(5) 1.000 2 i ? d Uani 0.087(3) H11 H 0.1587 0.9016 0.1773 1.000 2 i ? calc Uiso 0.10400 C12 C 0.2459(5) 1.0236(5) 0.1623(4) 1.000 2 i ? d Uani 0.090(4) H12 H 0.2196 1.0210 0.2194 1.000 2 i ? calc Uiso 0.10800 C13 C 0.2523(6) 1.2776(6) 0.1211(6) 1.000 2 i ? d Uani 0.0493(19) C14 C 0.1797(8) 1.2859(7) 0.0643(7) 1.000 2 i ? d Uani 0.073(3) H14 H 0.1854 1.2460 0.0326 1.000 2 i ? calc Uiso 0.08700 C15 C 0.0980(9) 1.3523(8) 0.0529(8) 1.000 2 i ? d Uani 0.086(3) H15 H 0.0500 1.3567 0.0139 1.000 2 i ? calc Uiso 0.10300 C16 C 0.0879(8) 1.4114(7) 0.0991(8) 1.000 2 i ? d Uani 0.078(3) H16 H 0.0333 1.4560 0.0917 1.000 2 i ? calc Uiso 0.09400 C17 C 0.1598(8) 1.4043(7) 0.1568(8) 1.000 2 i ? d Uani 0.078(3) H17 H 0.1537 1.4440 0.1887 1.000 2 i ? calc Uiso 0.09300 C18 C 0.2402(7) 1.3384(7) 0.1667(7) 1.000 2 i ? d Uani 0.063(2) H18 H 0.2883 1.3345 0.2055 1.000 2 i ? calc Uiso 0.07600 C19 C 0.2102(7) 0.7438(6) 0.5145(6) 1.000 2 i ? d Uani 0.055(2) C20 C 0.2147(11) 0.7846(8) 0.4200(7) 1.000 2 i ? d Uani 0.099(4) H20 H 0.2324 0.8538 0.3846 1.000 2 i ? calc Uiso 0.11800 C21 C 0.1940(13) 0.7267(10) 0.3767(9) 1.000 2 i ? d Uani 0.125(6) H21 H 0.1946 0.7579 0.3134 1.000 2 i ? calc Uiso 0.15000 C22 C 0.1731(11) 0.6267(10) 0.4237(9) 1.000 2 i ? d Uani 0.099(4) H22 H 0.1643 0.5867 0.3936 1.000 2 i ? calc Uiso 0.11800 C23 C 0.1651(14) 0.5845(9) 0.5168(11) 1.000 2 i ? d Uani 0.140(7) H23 H 0.1455 0.5155 0.5507 1.000 2 i ? calc Uiso 0.16800 C24 C 0.1850(11) 0.6406(8) 0.5632(8) 1.000 2 i ? d Uani 0.106(5) H24 H 0.1814 0.6087 0.6268 1.000 2 i ? calc Uiso 0.12700 C25 C 0.0973(6) 0.8660(6) 0.5948(5) 1.000 2 i ? d Uani 0.0480(19) C26 C 0.0054(7) 0.8098(7) 0.6051(7) 1.000 2 i ? d Uani 0.065(2) H26 H 0.0088 0.7499 0.5981 1.000 2 i ? calc Uiso 0.07800 C27 C -0.0900(7) 0.8452(9) 0.6257(8) 1.000 2 i ? d Uani 0.080(3) H27 H -0.1518 0.8084 0.6324 1.000 2 i ? calc Uiso 0.09600 C28 C -0.0972(7) 0.9313(8) 0.6367(7) 1.000 2 i ? d Uani 0.074(3) H28 H -0.1633 0.9537 0.6500 1.000 2 i ? calc Uiso 0.08800 C29 C -0.0073(7) 0.9856(8) 0.6283(7) 1.000 2 i ? d Uani 0.071(3) H29 H -0.0117 1.0440 0.6378 1.000 2 i ? calc Uiso 0.08500 C30 C 0.0898(7) 0.9535(7) 0.6059(7) 1.000 2 i ? d Uani 0.066(2) H30 H 0.1510 0.9917 0.5981 1.000 2 i ? calc Uiso 0.07900 C31 C 0.2664(6) 0.7410(6) 0.6805(6) 1.000 2 i ? d Uani 0.0482(19) C32 C 0.1928(8) 0.6910(7) 0.7582(6) 1.000 2 i ? d Uani 0.067(2) H32 H 0.1210 0.6998 0.7551 1.000 2 i ? calc Uiso 0.08000 C33 C 0.2249(9) 0.6290(7) 0.8397(7) 1.000 2 i ? d Uani 0.078(3) H33 H 0.1749 0.5953 0.8919 1.000 2 i ? calc Uiso 0.09400 C34 C 0.3318(9) 0.6157(7) 0.8450(7) 1.000 2 i ? d Uani 0.081(3) H34 H 0.3536 0.5728 0.9005 1.000 2 i ? calc Uiso 0.09700 C35 C 0.4030(8) 0.6648(8) 0.7701(8) 1.000 2 i ? d Uani 0.085(4) H35 H 0.4748 0.6568 0.7741 1.000 2 i ? calc Uiso 0.10200 C36 C 0.3724(7) 0.7265(7) 0.6875(7) 1.000 2 i ? d Uani 0.069(3) H36 H 0.4232 0.7591 0.6357 1.000 2 i ? calc Uiso 0.08200 C37 C 0.7368(7) 0.8020(6) 0.4261(6) 1.000 2 i ? d Uani 0.053(2) C38 C 0.6719(8) 0.7591(7) 0.5122(7) 1.000 2 i ? d Uani 0.075(3) H38 H 0.6057 0.7844 0.5198 1.000 2 i ? calc Uiso 0.09100 C39 C 0.7065(11) 0.6794(9) 0.5857(8) 1.000 2 i ? d Uani 0.099(4) H39 H 0.6635 0.6499 0.6427 1.000 2 i ? calc Uiso 0.11900 C40 C 0.8082(12) 0.6428(8) 0.5734(9) 1.000 2 i ? d Uani 0.094(4) H40 H 0.8325 0.5892 0.6223 1.000 2 i ? calc Uiso 0.11300 C41 C 0.8684(11) 0.6857(9) 0.4917(10) 1.000 2 i ? d Uani 0.097(4) H41 H 0.9344 0.6602 0.4843 1.000 2 i ? calc Uiso 0.11700 C42 C 0.8374(8) 0.7664(8) 0.4174(8) 1.000 2 i ? d Uani 0.076(3) H42 H 0.8832 0.7967 0.3620 1.000 2 i ? calc Uiso 0.09100 C43 C 0.7814(6) 0.9687(6) 0.2359(6) 1.000 2 i ? d Uani 0.0501(19) C44 C 0.7958(7) 1.0726(7) 0.2064(6) 1.000 2 i ? d Uani 0.063(2) H44 H 0.7524 1.1047 0.2357 1.000 2 i ? calc Uiso 0.07500 C45 C 0.8731(8) 1.1288(7) 0.1349(7) 1.000 2 i ? d Uani 0.076(3) H45 H 0.8802 1.1990 0.1147 1.000 2 i ? calc Uiso 0.09100 C46 C 0.9411(9) 1.0820(9) 0.0921(7) 1.000 2 i ? d Uani 0.083(3) H46 H 0.9942 1.1202 0.0440 1.000 2 i ? calc Uiso 0.10000 C47 C 0.9286(8) 0.9777(9) 0.1224(7) 1.000 2 i ? d Uani 0.082(3) H47 H 0.9744 0.9453 0.0950 1.000 2 i ? calc Uiso 0.09800 C48 C 0.8489(8) 0.9214(8) 0.1927(6) 1.000 2 i ? d Uani 0.069(3) H48 H 0.8400 0.8517 0.2114 1.000 2 i ? calc Uiso 0.08300 C49 C 0.6065(7) 0.8213(7) 0.2906(6) 1.000 2 i ? d Uani 0.054(2) C50 C 0.6405(10) 0.7303(10) 0.2958(9) 1.000 2 i ? d Uani 0.094(4) H50 H 0.6977 0.7012 0.3258 1.000 2 i ? calc Uiso 0.11300 C51 C 0.5869(13) 0.6798(10) 0.2544(10) 1.000 2 i ? d Uani 0.117(5) H51 H 0.6134 0.6219 0.2504 1.000 2 i ? calc Uiso 0.14000 C52 C 0.4966(12) 0.7188(15) 0.2213(11) 1.000 2 i ? d Uani 0.125(6) H52 H 0.4560 0.6823 0.2017 1.000 2 i ? calc Uiso 0.15000 C53 C 0.4645(10) 0.8090(15) 0.2162(11) 1.000 2 i ? d Uani 0.127(6) H53 H 0.4061 0.8370 0.1878 1.000 2 i ? calc Uiso 0.15300 C54 C 0.5165(8) 0.8603(10) 0.2521(8) 1.000 2 i ? d Uani 0.088(3) H54 H 0.4915 0.9211 0.2506 1.000 2 i ? calc Uiso 0.10600 C55 C 0.9188(15) 0.6283(12) 0.2083(13) 1.000 2 i ? d Uani 0.133(6) C56 C 0.4283(19) 0.507(3) 0.4744(19) 0.500 2 i ? d Uani 0.174(18) H56A H 0.4153 0.5564 0.4141 0.500 2 i ? calc Uiso 0.20900 H56B H 0.3639 0.4652 0.5068 0.500 2 i ? calc Uiso 0.20900 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au1 0.03720(16) 0.04325(17) 0.04265(17) 0.00410(12) -0.00780(12) -0.01836(13) Au2 0.03409(16) 0.04677(17) 0.04201(17) 0.00186(12) -0.00387(12) -0.01777(13) Au3 0.03569(16) 0.05570(19) 0.04350(18) 0.00778(13) -0.00586(12) -0.02173(14) P1 0.0426(11) 0.0452(11) 0.0448(11) 0.0058(9) -0.0085(9) -0.0192(9) P2 0.0420(11) 0.0475(11) 0.0460(12) -0.0014(9) -0.0046(9) -0.0179(9) P3 0.0392(11) 0.0589(13) 0.0508(12) 0.0068(9) -0.0061(9) -0.0268(11) S1 0.086(2) 0.079(2) 0.135(3) 0.0073(16) -0.033(2) -0.044(2) F1 0.162(9) 0.207(11) 0.185(10) 0.068(8) -0.053(8) -0.118(9) F2 0.295(16) 0.250(14) 0.141(9) 0.066(12) 0.101(10) -0.068(9) F3 0.195(11) 0.165(9) 0.261(14) -0.100(8) 0.019(9) -0.098(10) O1 0.035(3) 0.050(3) 0.039(3) 0.002(2) -0.004(2) -0.021(2) O2 0.290(15) 0.214(11) 0.139(9) 0.187(11) -0.134(10) -0.122(9) O3 0.232(13) 0.076(6) 0.331(18) -0.008(7) -0.133(13) -0.095(9) O4 0.114(7) 0.189(10) 0.074(6) 0.017(7) -0.001(5) -0.052(6) C1 0.048(5) 0.057(5) 0.049(5) 0.001(4) -0.008(4) -0.025(4) C2 0.056(6) 0.068(6) 0.075(7) 0.006(5) -0.005(5) -0.020(5) C3 0.057(6) 0.084(7) 0.101(9) 0.008(5) 0.001(6) -0.045(7) C4 0.077(7) 0.071(7) 0.092(8) -0.013(6) 0.015(6) -0.037(6) C5 0.098(9) 0.062(7) 0.108(10) 0.001(6) 0.016(8) -0.002(6) C6 0.058(6) 0.056(5) 0.091(8) 0.006(4) 0.010(5) -0.013(5) C7 0.051(5) 0.055(5) 0.054(5) 0.020(4) -0.022(4) -0.027(4) C8 0.132(11) 0.111(9) 0.076(8) -0.044(8) 0.018(7) -0.057(7) C9 0.171(10) 0.151(9) 0.117(8) -0.018(7) -0.010(7) -0.094(7) C10 0.106(9) 0.084(8) 0.126(11) 0.003(7) -0.040(8) -0.065(8) C11 0.096(8) 0.070(7) 0.097(9) -0.022(6) -0.027(7) -0.034(6) C12 0.111(9) 0.083(7) 0.087(8) -0.033(7) -0.003(7) -0.050(7) C13 0.048(5) 0.045(4) 0.050(5) 0.002(4) -0.006(4) -0.017(4) C14 0.069(6) 0.070(6) 0.091(8) 0.019(5) -0.036(6) -0.040(6) C15 0.087(8) 0.090(8) 0.100(9) 0.037(6) -0.051(7) -0.049(7) C16 0.070(7) 0.056(6) 0.093(8) 0.018(5) -0.012(6) -0.020(6) C17 0.074(7) 0.064(6) 0.103(8) 0.021(5) -0.011(6) -0.045(6) C18 0.052(5) 0.068(6) 0.077(6) 0.012(4) -0.013(5) -0.038(5) C19 0.054(5) 0.057(5) 0.058(5) 0.005(4) -0.005(4) -0.031(4) C20 0.184(14) 0.060(6) 0.059(7) 0.007(7) -0.037(8) -0.027(5) C21 0.222(18) 0.086(9) 0.071(8) -0.034(10) -0.024(10) -0.037(7) C22 0.129(11) 0.103(10) 0.086(9) 0.005(8) -0.021(8) -0.061(8) C23 0.26(2) 0.061(7) 0.137(13) 0.024(9) -0.100(14) -0.054(8) C24 0.189(14) 0.057(6) 0.084(8) -0.001(7) -0.052(9) -0.032(6) C25 0.044(4) 0.052(5) 0.043(4) -0.004(4) -0.001(3) -0.017(4) C26 0.043(5) 0.066(6) 0.077(7) -0.013(4) -0.004(5) -0.025(5) C27 0.041(5) 0.094(8) 0.105(9) -0.015(5) 0.000(5) -0.047(7) C28 0.049(6) 0.094(8) 0.065(6) 0.018(5) 0.000(5) -0.027(6) C29 0.058(6) 0.081(7) 0.088(7) 0.011(5) -0.005(5) -0.052(6) C30 0.044(5) 0.073(6) 0.086(7) -0.004(4) 0.000(5) -0.042(5) C31 0.044(4) 0.041(4) 0.055(5) -0.005(3) -0.005(4) -0.017(4) C32 0.059(6) 0.068(6) 0.062(6) -0.002(5) -0.002(5) -0.021(5) C33 0.090(8) 0.070(6) 0.053(6) 0.005(5) -0.015(5) -0.005(5) C34 0.092(8) 0.055(6) 0.072(7) -0.003(5) -0.033(6) -0.001(5) C35 0.061(6) 0.071(6) 0.106(9) 0.006(5) -0.044(6) -0.013(6) C36 0.049(5) 0.067(6) 0.071(6) 0.002(4) -0.018(5) -0.012(5) C37 0.052(5) 0.054(5) 0.070(6) 0.014(4) -0.023(4) -0.040(5) C38 0.075(7) 0.062(6) 0.078(7) 0.011(5) -0.018(6) -0.019(5) C39 0.118(10) 0.084(8) 0.074(8) 0.014(7) -0.028(7) -0.012(6) C40 0.140(12) 0.066(7) 0.093(9) 0.034(7) -0.067(9) -0.038(7) C41 0.111(10) 0.086(8) 0.125(11) 0.051(7) -0.071(9) -0.061(8) C42 0.066(6) 0.085(7) 0.092(8) 0.024(5) -0.031(6) -0.048(6) C43 0.047(5) 0.055(5) 0.049(5) 0.007(4) -0.008(4) -0.022(4) C44 0.058(6) 0.063(6) 0.062(6) 0.007(4) 0.007(4) -0.029(5) C45 0.073(7) 0.053(5) 0.088(8) -0.005(5) -0.001(6) -0.022(5) C46 0.076(7) 0.090(8) 0.069(7) -0.008(6) 0.011(6) -0.027(6) C47 0.062(6) 0.113(9) 0.070(7) -0.001(6) 0.022(5) -0.050(7) C48 0.073(6) 0.071(6) 0.064(6) 0.005(5) -0.001(5) -0.033(5) C49 0.050(5) 0.066(5) 0.050(5) -0.002(4) 0.001(4) -0.031(4) C50 0.092(9) 0.104(9) 0.107(10) -0.013(7) -0.018(7) -0.063(8) C51 0.145(14) 0.101(9) 0.133(12) -0.024(9) -0.019(11) -0.078(9) C52 0.096(11) 0.184(17) 0.149(14) -0.028(11) -0.028(10) -0.119(13) C53 0.072(9) 0.204(18) 0.156(14) -0.002(10) -0.030(9) -0.120(14) C54 0.064(7) 0.138(10) 0.096(8) 0.012(6) -0.027(6) -0.077(8) C55 0.180(17) 0.091(10) 0.132(14) -0.032(11) 0.016(13) -0.064(10) C56 0.063(16) 0.28(4) 0.10(2) 0.04(2) 0.029(15) -0.02(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Au1 O1 . . 2.031(5) no Au1 P1 . . 2.221(2) no Au1 Au3 . . 2.9822(5) no Au1 Au2 . . 3.1976(5) no Au2 O1 . . 2.042(5) no Au2 P2 . . 2.228(2) no Au2 Au3 . . 3.0609(5) no Au2 Au3 . 2_676 3.1125(5) no Au3 O1 . . 2.071(5) no Au3 P3 . . 2.231(2) no Au3 Au2 . 2_676 3.1125(5) no P1 C13 . . 1.799(8) no P1 C7 . . 1.812(5) no P1 C1 . . 1.813(8) no P2 C19 . . 1.795(9) no P2 C25 . . 1.824(8) no P2 C31 . . 1.826(8) no P3 C37 . . 1.814(9) no P3 C49 . . 1.820(9) no P3 C43 . . 1.824(8) no S1 O3 . . 1.360(9) no S1 O2 . . 1.444(10) no S1 O4 . . 1.510(9) no S1 C55 . . 1.746(18) no Cl1 C56 . . 1.766(19) no Cl1 C56 . 2_666 1.79(3) no F1 C55 . . 1.452(19) no F2 C55 . . 1.299(18) no F3 C55 . . 1.248(15) no C1 C6 . . 1.383(12) no C1 C2 . . 1.419(12) no C2 C3 . . 1.372(13) no C2 H2 . . 0.9300 no C3 C4 . . 1.371(14) no C3 H3 . . 0.9300 no C4 C5 . . 1.345(15) no C4 H4 . . 0.9300 no C5 C6 . . 1.376(14) no C5 H5 . . 0.9300 no C6 H6 . . 0.9300 no C7 C8 . . 1.3900 no C7 C12 . . 1.3900 no C8 C9 . . 1.3900 no C8 H8 . . 0.9300 no C9 C10 . . 1.3900 no C9 H9 . . 0.9300 no C10 C11 . . 1.3900 no C10 H10 . . 0.9300 no C11 C12 . . 1.3900 no C11 H11 . . 0.9300 no C12 H12 . . 0.9300 no C13 C14 . . 1.375(12) no C13 C18 . . 1.382(12) no C14 C15 . . 1.388(13) no C14 H14 . . 0.9300 no C15 C16 . . 1.368(15) no C15 H15 . . 0.9300 no C16 C17 . . 1.382(14) no C16 H16 . . 0.9300 no C17 C18 . . 1.373(12) no C17 H17 . . 0.9300 no C18 H18 . . 0.9300 no C19 C24 . . 1.379(13) no C19 C20 . . 1.386(13) no C20 C21 . . 1.369(15) no C20 H20 . . 0.9300 no C21 C22 . . 1.329(16) no C21 H21 . . 0.9300 no C22 C23 . . 1.359(18) no C22 H22 . . 0.9300 no C23 C24 . . 1.386(16) no C23 H23 . . 0.9300 no C24 H24 . . 0.9300 no C25 C30 . . 1.366(12) no C25 C26 . . 1.393(10) no C26 C27 . . 1.370(13) no C26 H26 . . 0.9300 no C27 C28 . . 1.346(14) no C27 H27 . . 0.9300 no C28 C29 . . 1.366(13) no C28 H28 . . 0.9300 no C29 C30 . . 1.375(12) no C29 H29 . . 0.9300 no C30 H30 . . 0.9300 no C31 C32 . . 1.378(11) no C31 C36 . . 1.381(11) no C32 C33 . . 1.361(13) no C32 H32 . . 0.9300 no C33 C34 . . 1.387(14) no C33 H33 . . 0.9300 no C34 C35 . . 1.332(14) no C34 H34 . . 0.9300 no C35 C36 . . 1.365(13) no C35 H35 . . 0.9300 no C36 H36 . . 0.9300 no C37 C42 . . 1.389(12) no C37 C38 . . 1.404(13) no C38 C39 . . 1.380(14) no C38 H38 . . 0.9300 no C39 C40 . . 1.416(17) no C39 H39 . . 0.9300 no C40 C41 . . 1.325(17) no C40 H40 . . 0.9300 no C41 C42 . . 1.375(15) no C41 H41 . . 0.9300 no C42 H42 . . 0.9300 no C43 C48 . . 1.396(12) no C43 C44 . . 1.383(11) no C44 C45 . . 1.368(12) no C44 H44 . . 0.9300 no C45 C46 . . 1.389(14) no C45 H45 . . 0.9300 no C46 C47 . . 1.385(14) no C46 H46 . . 0.9300 no C47 C48 . . 1.378(13) no C47 H47 . . 0.9300 no C48 H48 . . 0.9300 no C49 C50 . . 1.360(14) no C49 C54 . . 1.386(13) no C50 C51 . . 1.438(15) no C50 H50 . . 0.9300 no C51 C52 . . 1.356(19) no C51 H51 . . 0.9300 no C52 C53 . . 1.34(2) no C52 H52 . . 0.9300 no C53 C54 . . 1.365(16) no C53 H53 . . 0.9300 no C54 H54 . . 0.9300 no C56 Cl1 . 2_666 1.79(3) no C56 H56A . . 0.9700 no C56 H56B . . 0.9700 no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Au1 P1 . . . 176.54(14) no O1 Au1 Au3 . . . 43.90(13) no P1 Au1 Au3 . . . 135.08(6) no O1 Au1 Au2 . . . 38.41(13) no P1 Au1 Au2 . . . 145.01(5) no Au3 Au1 Au2 . . . 59.26(1) no O1 Au2 P2 . . . 178.52(14) no O1 Au2 Au3 . . . 42.28(13) no P2 Au2 Au3 . . . 137.46(6) no O1 Au2 Au3 . . 2_676 76.63(13) no P2 Au2 Au3 . . 2_676 104.84(6) no Au3 Au2 Au3 . . 2_676 89.29(1) no O1 Au2 Au1 . . . 38.16(13) no P2 Au2 Au1 . . . 140.40(6) no Au3 Au2 Au1 . . . 56.86(1) no Au3 Au2 Au1 2_676 . . 112.77(1) no O1 Au3 P3 . . . 172.56(14) no O1 Au3 Au1 . . . 42.85(13) no P3 Au3 Au1 . . . 131.34(6) no O1 Au3 Au2 . . . 41.56(13) no P3 Au3 Au2 . . . 134.65(6) no Au1 Au3 Au2 . . . 63.88(1) no O1 Au3 Au2 . . 2_676 77.90(13) no P3 Au3 Au2 . . 2_676 109.37(6) no Au1 Au3 Au2 . . 2_676 115.32(1) no Au2 Au3 Au2 . . 2_676 90.71(1) no C13 P1 C7 . . . 105.0(3) no C13 P1 C1 . . . 106.0(4) no C7 P1 C1 . . . 105.9(3) no C13 P1 Au1 . . . 113.4(3) no C7 P1 Au1 . . . 114.5(2) no C1 P1 Au1 . . . 111.2(3) no C19 P2 C25 . . . 106.3(4) no C19 P2 C31 . . . 106.0(4) no C25 P2 C31 . . . 105.7(4) no C19 P2 Au2 . . . 113.4(3) no C25 P2 Au2 . . . 111.8(3) no C31 P2 Au2 . . . 113.0(2) no C37 P3 C49 . . . 104.8(4) no C37 P3 C43 . . . 109.5(4) no C49 P3 C43 . . . 104.9(4) no C37 P3 Au3 . . . 113.2(3) no C49 P3 Au3 . . . 109.9(3) no C43 P3 Au3 . . . 113.9(3) no O3 S1 O2 . . . 119.2(8) no O3 S1 O4 . . . 117.6(8) no O2 S1 O4 . . . 111.9(6) no O3 S1 C55 . . . 104.1(8) no O2 S1 C55 . . . 100.0(9) no O4 S1 C55 . . . 99.7(7) no C56 Cl1 C56 . . 2_666 72.3(16) no Au1 O1 Au2 . . . 103.4(2) no Au1 O1 Au3 . . . 93.3(2) no Au2 O1 Au3 . . . 96.2(2) no C6 C1 C2 . . . 118.7(8) no C6 C1 P1 . . . 123.4(7) no C2 C1 P1 . . . 117.9(6) no C3 C2 C1 . . . 120.4(9) no C3 C2 H2 . . . 119.80 no C1 C2 H2 . . . 119.80 no C2 C3 C4 . . . 119.3(10) no C2 C3 H3 . . . 120.30 no C4 C3 H3 . . . 120.30 no C5 C4 C3 . . . 120.4(10) no C5 C4 H4 . . . 119.80 no C3 C4 H4 . . . 119.80 no C4 C5 C6 . . . 122.4(10) no C4 C5 H5 . . . 118.80 no C6 C5 H5 . . . 118.80 no C5 C6 C1 . . . 118.6(9) no C5 C6 H6 . . . 120.70 no C1 C6 H6 . . . 120.70 no C8 C7 C12 . . . 120.00 no C8 C7 P1 . . . 122.3(4) no C12 C7 P1 . . . 117.6(4) no C7 C8 C9 . . . 120.00 no C7 C8 H8 . . . 120.00 no C9 C8 H8 . . . 120.00 no C8 C9 C10 . . . 120.00 no C8 C9 H9 . . . 120.00 no C10 C9 H9 . . . 120.00 no C11 C10 C9 . . . 120.00 no C11 C10 H10 . . . 120.00 no C9 C10 H10 . . . 120.00 no C10 C11 C12 . . . 120.00 no C10 C11 H11 . . . 120.00 no C12 C11 H11 . . . 120.00 no C11 C12 C7 . . . 120.00 no C11 C12 H12 . . . 120.00 no C7 C12 H12 . . . 120.00 no C14 C13 C18 . . . 116.9(8) no C14 C13 P1 . . . 123.4(7) no C18 C13 P1 . . . 119.7(7) no C13 C14 C15 . . . 121.7(10) no C13 C14 H14 . . . 119.10 no C15 C14 H14 . . . 119.10 no C14 C15 C16 . . . 120.(1) no C14 C15 H15 . . . 120.00 no C16 C15 H15 . . . 120.00 no C17 C16 C15 . . . 119.4(10) no C17 C16 H16 . . . 120.30 no C15 C16 H16 . . . 120.30 no C18 C17 C16 . . . 119.6(10) no C18 C17 H17 . . . 120.20 no C16 C17 H17 . . . 120.20 no C17 C18 C13 . . . 122.4(9) no C17 C18 H18 . . . 118.80 no C13 C18 H18 . . . 118.80 no C24 C19 C20 . . . 116.1(9) no C24 C19 P2 . . . 122.9(8) no C20 C19 P2 . . . 120.8(7) no C19 C20 C21 . . . 122.4(10) no C19 C20 H20 . . . 118.80 no C21 C20 H20 . . . 118.80 no C22 C21 C20 . . . 121.1(12) no C22 C21 H21 . . . 119.50 no C20 C21 H21 . . . 119.50 no C21 C22 C23 . . . 118.1(12) no C21 C22 H22 . . . 121.00 no C23 C22 H22 . . . 121.00 no C24 C23 C22 . . . 122.4(13) no C24 C23 H23 . . . 118.80 no C22 C23 H23 . . . 118.80 no C23 C24 C19 . . . 119.7(11) no C23 C24 H24 . . . 120.10 no C19 C24 H24 . . . 120.10 no C30 C25 C26 . . . 119.5(8) no C30 C25 P2 . . . 118.9(6) no C26 C25 P2 . . . 121.6(7) no C27 C26 C25 . . . 118.2(9) no C27 C26 H26 . . . 120.90 no C25 C26 H26 . . . 120.90 no C28 C27 C26 . . . 122.2(9) no C28 C27 H27 . . . 118.90 no C26 C27 H27 . . . 118.90 no C29 C28 C27 . . . 119.8(9) no C29 C28 H28 . . . 120.10 no C27 C28 H28 . . . 120.10 no C28 C29 C30 . . . 119.6(9) no C28 C29 H29 . . . 120.20 no C30 C29 H29 . . . 120.20 no C25 C30 C29 . . . 120.6(8) no C25 C30 H30 . . . 119.70 no C29 C30 H30 . . . 119.70 no C32 C31 C36 . . . 118.5(8) no C32 C31 P2 . . . 122.2(7) no C36 C31 P2 . . . 119.3(6) no C31 C32 C33 . . . 120.2(9) no C31 C32 H32 . . . 119.90 no C33 C32 H32 . . . 119.90 no C34 C33 C32 . . . 120.2(10) no C34 C33 H33 . . . 119.90 no C32 C33 H33 . . . 119.90 no C35 C34 C33 . . . 119.6(9) no C35 C34 H34 . . . 120.20 no C33 C34 H34 . . . 120.20 no C34 C35 C36 . . . 121.(1) no C34 C35 H35 . . . 119.50 no C36 C35 H35 . . . 119.50 no C31 C36 C35 . . . 120.4(9) no C31 C36 H36 . . . 119.80 no C35 C36 H36 . . . 119.80 no C42 C37 C38 . . . 119.1(9) no C42 C37 P3 . . . 124.6(8) no C38 C37 P3 . . . 116.1(7) no C39 C38 C37 . . . 119.9(11) no C39 C38 H38 . . . 120.10 no C37 C38 H38 . . . 120.10 no C38 C39 C40 . . . 119.4(12) no C38 C39 H39 . . . 120.30 no C40 C39 H39 . . . 120.30 no C41 C40 C39 . . . 119.5(11) no C41 C40 H40 . . . 120.30 no C39 C40 H40 . . . 120.30 no C40 C41 C42 . . . 122.8(12) no C40 C41 H41 . . . 118.60 no C42 C41 H41 . . . 118.60 no C41 C42 C37 . . . 119.3(12) no C41 C42 H42 . . . 120.40 no C37 C42 H42 . . . 120.40 no C48 C43 C44 . . . 118.8(8) no C48 C43 P3 . . . 121.3(7) no C44 C43 P3 . . . 119.9(6) no C45 C44 C43 . . . 120.9(9) no C45 C44 H44 . . . 119.60 no C43 C44 H44 . . . 119.60 no C44 C45 C46 . . . 120.6(9) no C44 C45 H45 . . . 119.70 no C46 C45 H45 . . . 119.70 no C47 C46 C45 . . . 118.9(10) no C47 C46 H46 . . . 120.50 no C45 C46 H46 . . . 120.50 no C48 C47 C46 . . . 120.6(10) no C48 C47 H47 . . . 119.70 no C46 C47 H47 . . . 119.70 no C47 C48 C43 . . . 120.2(9) no C47 C48 H48 . . . 119.90 no C43 C48 H48 . . . 119.90 no C50 C49 C54 . . . 120.(1) no C50 C49 P3 . . . 121.8(8) no C54 C49 P3 . . . 118.2(8) no C49 C50 C51 . . . 119.0(12) no C49 C50 H50 . . . 120.50 no C51 C50 H50 . . . 120.50 no C52 C51 C50 . . . 118.3(14) no C52 C51 H51 . . . 120.80 no C50 C51 H51 . . . 120.80 no C51 C52 C53 . . . 121.3(13) no C51 C52 H52 . . . 119.30 no C53 C52 H52 . . . 119.30 no C54 C53 C52 . . . 121.0(14) no C54 C53 H53 . . . 119.50 no C52 C53 H53 . . . 119.50 no C53 C54 C49 . . . 119.7(12) no C53 C54 H54 . . . 120.10 no C49 C54 H54 . . . 120.10 no F2 C55 F3 . . . 109.9(15) no F2 C55 F1 . . . 110.8(16) no F3 C55 F1 . . . 107.6(16) no F2 C55 S1 . . . 111.1(15) no F3 C55 S1 . . . 114.2(14) no F1 C55 S1 . . . 103.1(10) no Cl1 C56 Cl1 . . 2_666 107.7(16) no Cl1 C56 H56A . . . 110.20 no Cl1 C56 H56A 2_666 . . 110.20 no Cl1 C56 H56B . . . 110.20 no Cl1 C56 H56B 2_666 . . 110.20 no H56A C56 H56B . . . 108.50 no 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag P1 Au1 Au2 O1 . . . . 179.1(2) no Au3 Au1 Au2 O1 . . . . 53.2(2) no O1 Au1 Au2 P2 . . . . -179.4(2) no P1 Au1 Au2 P2 . . . . -0.31(13) no Au3 Au1 Au2 P2 . . . . -126.25(9) no O1 Au1 Au2 Au3 . . . . -53.2(2) no P1 Au1 Au2 Au3 . . . . 125.94(10) no O1 Au1 Au2 Au3 . . . 2_676 20.0(2) no P1 Au1 Au2 Au3 . . . 2_676 -160.92(9) no Au3 Au1 Au2 Au3 . . . 2_676 73.14(2) no P1 Au1 Au3 O1 . . . . 175.3(2) no Au2 Au1 Au3 O1 . . . . -45.83(19) no O1 Au1 Au3 P3 . . . . 173.5(2) no P1 Au1 Au3 P3 . . . . -11.22(11) no Au2 Au1 Au3 P3 . . . . 127.68(8) no O1 Au1 Au3 Au2 . . . . 45.83(19) no P1 Au1 Au3 Au2 . . . . -138.90(8) no O1 Au1 Au3 Au2 . . . 2_676 -31.65(19) no P1 Au1 Au3 Au2 . . . 2_676 143.62(7) no Au2 Au1 Au3 Au2 . . . 2_676 -77.48(2) no P2 Au2 Au3 O1 . . . . 177.8(2) no Au3 Au2 Au3 O1 2_676 . . . -70.73(19) no Au1 Au2 Au3 O1 . . . . 47.33(19) no O1 Au2 Au3 P3 . . . . -170.7(2) no P2 Au2 Au3 P3 . . . . 7.17(12) no Au3 Au2 Au3 P3 2_676 . . . 118.60(8) no Au1 Au2 Au3 P3 . . . . -123.35(8) no O1 Au2 Au3 Au1 . . . . -47.33(19) no P2 Au2 Au3 Au1 . . . . 130.51(8) no Au3 Au2 Au3 Au1 2_676 . . . -118.06(2) no O1 Au2 Au3 Au2 . . . 2_676 70.73(19) no P2 Au2 Au3 Au2 . . . 2_676 -111.43(8) no Au3 Au2 Au3 Au2 2_676 . . 2_676 0.0(0) no Au1 Au2 Au3 Au2 . . . 2_676 118.06(1) no O1 Au1 P1 C13 . . . . -107.(2) no Au3 Au1 P1 C13 . . . . -178.1(3) no Au2 Au1 P1 C13 . . . . 82.1(3) no O1 Au1 P1 C7 . . . . 133.(2) no Au3 Au1 P1 C7 . . . . 61.4(3) no Au2 Au1 P1 C7 . . . . -38.4(3) no O1 Au1 P1 C1 . . . . 12.(2) no Au3 Au1 P1 C1 . . . . -58.7(3) no Au2 Au1 P1 C1 . . . . -158.5(3) no O1 Au2 P2 C19 . . . . 32.(6) no Au3 Au2 P2 C19 . . . . -47.4(3) no Au3 Au2 P2 C19 2_676 . . . -153.0(3) no Au1 Au2 P2 C19 . . . . 45.4(3) no O1 Au2 P2 C25 . . . . -89.(6) no Au3 Au2 P2 C25 . . . . -167.6(3) no Au3 Au2 P2 C25 2_676 . . . 86.8(3) no Au1 Au2 P2 C25 . . . . -74.8(3) no O1 Au2 P2 C31 . . . . 152.(6) no Au3 Au2 P2 C31 . . . . 73.3(3) no Au3 Au2 P2 C31 2_676 . . . -32.4(3) no Au1 Au2 P2 C31 . . . . 166.1(3) no O1 Au3 P3 C37 . . . . -128.5(11) no Au1 Au3 P3 C37 . . . . -164.9(3) no Au2 Au3 P3 C37 . . . . -72.4(3) no Au2 Au3 P3 C37 2_676 . . . 39.1(3) no O1 Au3 P3 C49 . . . . -11.8(12) no Au1 Au3 P3 C49 . . . . -48.2(3) no Au2 Au3 P3 C49 . . . . 44.4(3) no Au2 Au3 P3 C49 2_676 . . . 155.8(3) no O1 Au3 P3 C43 . . . . 105.5(11) no Au1 Au3 P3 C43 . . . . 69.1(3) no Au2 Au3 P3 C43 . . . . 161.7(3) no Au2 Au3 P3 C43 2_676 . . . -86.9(3) no P1 Au1 O1 Au2 . . . . -172.(2) no Au3 Au1 O1 Au2 . . . . -97.1(2) no P1 Au1 O1 Au3 . . . . -75.(2) no Au2 Au1 O1 Au3 . . . . 97.1(2) no P2 Au2 O1 Au1 . . . . 14.(6) no Au3 Au2 O1 Au1 . . . . 94.8(2) no Au3 Au2 O1 Au1 2_676 . . . -161.1(2) no P2 Au2 O1 Au3 . . . . -81.(6) no Au3 Au2 O1 Au3 2_676 . . . 104.03(15) no Au1 Au2 O1 Au3 . . . . -94.8(2) no P3 Au3 O1 Au1 . . . . -41.0(12) no Au2 Au3 O1 Au1 . . . . -103.9(2) no Au2 Au3 O1 Au1 2_676 . . . 150.98(16) no P3 Au3 O1 Au2 . . . . 62.9(12) no Au1 Au3 O1 Au2 . . . . 103.9(2) no Au2 Au3 O1 Au2 2_676 . . . -105.13(16) no C13 P1 C1 C6 . . . . -8.2(9) no C7 P1 C1 C6 . . . . 103.1(9) no Au1 P1 C1 C6 . . . . -131.9(8) no C13 P1 C1 C2 . . . . 172.7(7) no C7 P1 C1 C2 . . . . -76.1(8) no Au1 P1 C1 C2 . . . . 48.9(8) no C6 C1 C2 C3 . . . . 0.5(15) no P1 C1 C2 C3 . . . . 179.7(8) no C1 C2 C3 C4 . . . . 0.4(17) no C2 C3 C4 C5 . . . . 1.6(18) no C3 C4 C5 C6 . . . . -5.(2) no C4 C5 C6 C1 . . . . 5.(2) no C2 C1 C6 C5 . . . . -3.3(16) no P1 C1 C6 C5 . . . . 177.6(9) no C13 P1 C7 C8 . . . . 101.1(5) no C1 P1 C7 C8 . . . . -10.9(5) no Au1 P1 C7 C8 . . . . -133.8(4) no C13 P1 C7 C12 . . . . -75.7(5) no C1 P1 C7 C12 . . . . 172.4(4) no Au1 P1 C7 C12 . . . . 49.4(4) no C12 C7 C8 C9 . . . . 0.00 no P1 C7 C8 C9 . . . . -176.7(5) no C7 C8 C9 C10 . . . . 0.00 no C8 C9 C10 C11 . . . . 0.00 no C9 C10 C11 C12 . . . . 0.00 no C10 C11 C12 C7 . . . . 0.00 no C8 C7 C12 C11 . . . . 0.00 no P1 C7 C12 C11 . . . . 176.8(5) no C7 P1 C13 C14 . . . . -20.6(8) no C1 P1 C13 C14 . . . . 91.2(8) no Au1 P1 C13 C14 . . . . -146.4(7) no C7 P1 C13 C18 . . . . 160.0(7) no C1 P1 C13 C18 . . . . -88.1(7) no Au1 P1 C13 C18 . . . . 34.2(8) no C18 C13 C14 C15 . . . . 0.1(15) no P1 C13 C14 C15 . . . . -179.3(8) no C13 C14 C15 C16 . . . . -0.2(17) no C14 C15 C16 C17 . . . . 0.1(17) no C15 C16 C17 C18 . . . . 0.2(16) no C16 C17 C18 C13 . . . . -0.3(15) no C14 C13 C18 C17 . . . . 0.1(14) no P1 C13 C18 C17 . . . . 179.6(8) no C25 P2 C19 C24 . . . . -87.(1) no C31 P2 C19 C24 . . . . 25.1(10) no Au2 P2 C19 C24 . . . . 149.7(9) no C25 P2 C19 C20 . . . . 88.9(9) no C31 P2 C19 C20 . . . . -158.9(9) no Au2 P2 C19 C20 . . . . -34.4(10) no C24 C19 C20 C21 . . . . 1.(2) no P2 C19 C20 C21 . . . . -175.3(12) no C19 C20 C21 C22 . . . . -3.(2) no C20 C21 C22 C23 . . . . 5.(3) no C21 C22 C23 C24 . . . . -5.(3) no C22 C23 C24 C19 . . . . 3.(3) no C20 C19 C24 C23 . . . . -1.(2) no P2 C19 C24 C23 . . . . 175.5(11) no C19 P2 C25 C30 . . . . -157.1(7) no C31 P2 C25 C30 . . . . 90.5(7) no Au2 P2 C25 C30 . . . . -32.8(8) no C19 P2 C25 C26 . . . . 24.2(8) no C31 P2 C25 C26 . . . . -88.2(8) no Au2 P2 C25 C26 . . . . 148.5(6) no C30 C25 C26 C27 . . . . 0.3(14) no P2 C25 C26 C27 . . . . 179.0(8) no C25 C26 C27 C28 . . . . -0.4(16) no C26 C27 C28 C29 . . . . -0.8(17) no C27 C28 C29 C30 . . . . 2.0(16) no C26 C25 C30 C29 . . . . 1.0(14) no P2 C25 C30 C29 . . . . -177.8(8) no C28 C29 C30 C25 . . . . -2.1(15) no C19 P2 C31 C32 . . . . -89.0(8) no C25 P2 C31 C32 . . . . 23.6(8) no Au2 P2 C31 C32 . . . . 146.2(7) no C19 P2 C31 C36 . . . . 90.6(8) no C25 P2 C31 C36 . . . . -156.8(7) no Au2 P2 C31 C36 . . . . -34.2(8) no C36 C31 C32 C33 . . . . -0.1(14) no P2 C31 C32 C33 . . . . 179.5(8) no C31 C32 C33 C34 . . . . 0.1(16) no C32 C33 C34 C35 . . . . 0.5(17) no C33 C34 C35 C36 . . . . -1.3(18) no C32 C31 C36 C35 . . . . -0.6(14) no P2 C31 C36 C35 . . . . 179.8(8) no C34 C35 C36 C31 . . . . 1.3(17) no C49 P3 C37 C42 . . . . 91.2(8) no C43 P3 C37 C42 . . . . -20.8(9) no Au3 P3 C37 C42 . . . . -149.1(7) no C49 P3 C37 C38 . . . . -84.5(7) no C43 P3 C37 C38 . . . . 163.5(7) no Au3 P3 C37 C38 . . . . 35.2(8) no C42 C37 C38 C39 . . . . -3.0(15) no P3 C37 C38 C39 . . . . 172.9(8) no C37 C38 C39 C40 . . . . 1.0(17) no C38 C39 C40 C41 . . . . 0.0(19) no C39 C40 C41 C42 . . . . 1.2(19) no C40 C41 C42 C37 . . . . -3.3(17) no C38 C37 C42 C41 . . . . 4.1(14) no P3 C37 C42 C41 . . . . -171.5(8) no C37 P3 C43 C48 . . . . 61.1(8) no C49 P3 C43 C48 . . . . -50.8(8) no Au3 P3 C43 C48 . . . . -171.0(6) no C37 P3 C43 C44 . . . . -117.4(7) no C49 P3 C43 C44 . . . . 130.7(7) no Au3 P3 C43 C44 . . . . 10.5(8) no C48 C43 C44 C45 . . . . 1.5(14) no P3 C43 C44 C45 . . . . -180.0(8) no C43 C44 C45 C46 . . . . -2.1(16) no C44 C45 C46 C47 . . . . 0.8(17) no C45 C46 C47 C48 . . . . 1.1(17) no C46 C47 C48 C43 . . . . -1.7(16) no C44 C43 C48 C47 . . . . 0.4(14) no P3 C43 C48 C47 . . . . -178.1(8) no C37 P3 C49 C50 . . . . -31.1(9) no C43 P3 C49 C50 . . . . 84.2(9) no Au3 P3 C49 C50 . . . . -153.0(8) no C37 P3 C49 C54 . . . . 149.9(8) no C43 P3 C49 C54 . . . . -94.8(8) no Au3 P3 C49 C54 . . . . 28.0(8) no C54 C49 C50 C51 . . . . 4.9(17) no P3 C49 C50 C51 . . . . -174.1(9) no C49 C50 C51 C52 . . . . -8.(2) no C50 C51 C52 C53 . . . . 8.(3) no C51 C52 C53 C54 . . . . -6.(3) no C52 C53 C54 C49 . . . . 3.(2) no C50 C49 C54 C53 . . . . -2.6(17) no P3 C49 C54 C53 . . . . 176.5(10) no O3 S1 C55 F2 . . . . -60.2(15) no O2 S1 C55 F2 . . . . 63.5(14) no O4 S1 C55 F2 . . . . 178.0(12) no O3 S1 C55 F3 . . . . 174.8(15) no O2 S1 C55 F3 . . . . -61.4(16) no O4 S1 C55 F3 . . . . 53.0(16) no O3 S1 C55 F1 . . . . 58.5(12) no O2 S1 C55 F1 . . . . -177.8(9) no O4 S1 C55 F1 . . . . -63.3(11) no C56 Cl1 C56 Cl1 2_666 . . 2_666 0.00 no