# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'C Russell' _publ_contact_author_email CHRIS.RUSSELL@BRIS.AC.UK _publ_section_title ; Cationic Au(I) Alkyne Complexes: Synthesis, Structure and Reactivity ; loop_ _publ_author_name 'C Russell' 'Michael Green' 'Thomas N. Hooper' # Attachment 'gold-alkynes-merged.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 755015' #TrackingRef 'gold-alkynes-merged.cif' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C19 H39 Au P, F6 Sb' _chemical_formula_sum 'C19 H39 Au F6 P Sb' _chemical_formula_weight 731.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M Cc _symmetry_space_group_name_Hall 'C -2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 8.4332(4) _cell_length_b 15.1537(7) _cell_length_c 19.7806(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.944(2) _cell_angle_gamma 90.00 _cell_volume 2527.5(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9968 _cell_measurement_theta_min 2.688 _cell_measurement_theta_max 29.622 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.03 _exptl_crystal_density_diffrn 1.922 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1408 _exptl_absorpt_coefficient_mu 6.976 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.2174 _exptl_absorpt_correction_T_max 0.7673 _exptl_absorpt_process_details SADABS-2007/4 _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.366 _diffrn_detector_type 'Bruker-AXS SMART APEX' _diffrn_measurement_details 'frames, 0.3\% width' _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker-AXS Kappa' _diffrn_measurement_method '\w & \f scans' _diffrn_measurement_specimen_support ; glass fibre ; _diffrn_radiation_collimation '0.5 mm double pinhole' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe X-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71074 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 40 _diffrn_source_power 2 _diffrn_source_size '0.4 x 8 mm fine focus' _diffrn_source_target Mo _diffrn_source_type 'Bruker-AXS KFF Mo 2K 90\% Ceramic' _diffrn_source_voltage 50 _diffrn_reflns_number 17616 _diffrn_reflns_av_R_equivalents 0.0366 _diffrn_reflns_av_sigmaI/netI 0.0513 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.09 _diffrn_reflns_theta_max 29.64 _reflns_number_total 6116 _reflns_number_gt 6004 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex II (Bruker-AXS, 2007)' _computing_cell_refinement 'Apex II (Bruker-AXS, 2007)' _computing_data_reduction ; SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; C atoms C5, C16 and C18 were described by the EADP command. 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^)+(0.0470P)^2^+92.4843P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.012(10) _refine_ls_number_reflns 6116 _refine_ls_number_parameters 251 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0462 _refine_ls_R_factor_gt 0.0451 _refine_ls_wR_factor_ref 0.1223 _refine_ls_wR_factor_gt 0.1207 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.091 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.40194(4) 0.21352(2) 0.36899(3) 0.01291(9) Uani 1 1 d . . . C1 C 0.5562(16) 0.1726(8) 0.4566(7) 0.021(2) Uani 1 1 d . . . C2 C 0.4318(13) 0.1325(7) 0.4630(6) 0.013(2) Uani 1 1 d . . . C3 C 0.7167(16) 0.2108(10) 0.4616(8) 0.028(3) Uani 1 1 d . . . H3A H 0.7737 0.1848 0.5004 0.041 Uiso 1 1 calc R . . H3B H 0.7089 0.2748 0.4678 0.041 Uiso 1 1 calc R . . H3C H 0.7742 0.1981 0.4201 0.041 Uiso 1 1 calc R . . C4 C 0.3001(14) 0.0755(9) 0.4865(7) 0.0198(17) Uani 1 1 d . . . C5 C 0.3377(14) 0.0556(8) 0.5612(7) 0.0184(16) Uani 1 1 d . . . H5A H 0.4484 0.0367 0.5661 0.028 Uiso 1 1 calc R . . H5B H 0.2677 0.0086 0.5770 0.028 Uiso 1 1 calc R . . H5C H 0.3210 0.1090 0.5882 0.028 Uiso 1 1 calc R . . C6 C 0.2963(14) -0.0096(7) 0.4444(7) 0.0184(16) Uani 1 1 d . . . H6A H 0.2682 0.0046 0.3974 0.028 Uiso 1 1 calc R . . H6B H 0.2172 -0.0500 0.4628 0.028 Uiso 1 1 calc R . . H6C H 0.4010 -0.0376 0.4463 0.028 Uiso 1 1 calc R . . C7 C 0.1404(14) 0.1244(8) 0.4808(7) 0.021(3) Uani 1 1 d . . . H7A H 0.1528 0.1844 0.4987 0.032 Uiso 1 1 calc R . . H7B H 0.0607 0.0928 0.5070 0.032 Uiso 1 1 calc R . . H7C H 0.1062 0.1272 0.4333 0.032 Uiso 1 1 calc R . . P1 P 0.3218(3) 0.27552(17) 0.26904(15) 0.0106(5) Uani 1 1 d . . . C8 C 0.2542(13) 0.1827(7) 0.2086(6) 0.015(2) Uani 1 1 d . . . C9 C 0.3684(15) 0.1030(7) 0.2201(7) 0.020(2) Uani 1 1 d . . . H9A H 0.3753 0.0893 0.2685 0.030 Uiso 1 1 calc R . . H9B H 0.4740 0.1182 0.2037 0.030 Uiso 1 1 calc R . . H9C H 0.3278 0.0516 0.1953 0.030 Uiso 1 1 calc R . . C10 C 0.0908(14) 0.1499(7) 0.2303(7) 0.017(2) Uani 1 1 d . . . H10A H 0.0128 0.1973 0.2243 0.025 Uiso 1 1 calc R . . H10B H 0.0957 0.1323 0.2779 0.025 Uiso 1 1 calc R . . H10C H 0.0594 0.0991 0.2024 0.025 Uiso 1 1 calc R . . C11 C 0.2522(16) 0.2106(8) 0.1347(7) 0.020(2) Uani 1 1 d . . . H11A H 0.2033 0.1640 0.1070 0.030 Uiso 1 1 calc R . . H11B H 0.3611 0.2206 0.1199 0.030 Uiso 1 1 calc R . . H11C H 0.1909 0.2652 0.1295 0.030 Uiso 1 1 calc R . . C12 C 0.1533(12) 0.3569(8) 0.2825(6) 0.0153(15) Uani 1 1 d . . . C13 C 0.0408(17) 0.3157(8) 0.3356(7) 0.024(3) Uani 1 1 d . . . H13A H -0.0451 0.3572 0.3451 0.035 Uiso 1 1 calc R . . H13B H 0.1008 0.3035 0.3774 0.035 Uiso 1 1 calc R . . H13C H -0.0039 0.2607 0.3177 0.035 Uiso 1 1 calc R . . C14 C 0.0614(15) 0.3792(8) 0.2177(7) 0.021(2) Uani 1 1 d . . . H14A H -0.0195 0.4236 0.2274 0.031 Uiso 1 1 calc R . . H14B H 0.0102 0.3258 0.2000 0.031 Uiso 1 1 calc R . . H14C H 0.1345 0.4025 0.1841 0.031 Uiso 1 1 calc R . . C15 C 0.2150(15) 0.4416(8) 0.3160(7) 0.022(3) Uani 1 1 d . . . H15A H 0.2726 0.4767 0.2828 0.033 Uiso 1 1 calc R . . H15B H 0.2865 0.4265 0.3538 0.033 Uiso 1 1 calc R . . H15C H 0.1254 0.4760 0.3328 0.033 Uiso 1 1 calc R . . C16 C 0.5018(12) 0.3349(8) 0.2352(6) 0.0153(15) Uani 1 1 d . . . C17 C 0.6237(15) 0.2645(8) 0.2115(7) 0.020(2) Uani 1 1 d . . . H17A H 0.7140 0.2942 0.1907 0.030 Uiso 1 1 calc R . . H17B H 0.5728 0.2252 0.1784 0.030 Uiso 1 1 calc R . . H17C H 0.6610 0.2301 0.2506 0.030 Uiso 1 1 calc R . . C18 C 0.4667(15) 0.3970(9) 0.1704(7) 0.0198(17) Uani 1 1 d . . . H18A H 0.3808 0.4382 0.1806 0.030 Uiso 1 1 calc R . . H18B H 0.4355 0.3602 0.1316 0.030 Uiso 1 1 calc R . . H18C H 0.5627 0.4303 0.1595 0.030 Uiso 1 1 calc R . . C19 C 0.5842(14) 0.3872(8) 0.2929(7) 0.019(2) Uani 1 1 d . . . H19A H 0.6308 0.3459 0.3258 0.028 Uiso 1 1 calc R . . H19B H 0.5061 0.4245 0.3154 0.028 Uiso 1 1 calc R . . H19C H 0.6679 0.4244 0.2742 0.028 Uiso 1 1 calc R . . Sb1 Sb 0.29648(9) 0.39762(5) 0.55062(5) 0.01761(17) Uani 1 1 d . . . F1 F 0.3775(16) 0.3685(6) 0.4666(4) 0.045(3) Uani 1 1 d . . . F2 F 0.0987(12) 0.3524(7) 0.5250(8) 0.057(4) Uani 1 1 d . . . F3 F 0.3594(10) 0.2864(5) 0.5842(5) 0.0263(18) Uani 1 1 d . . . F4 F 0.2342(13) 0.5090(6) 0.5178(6) 0.044(3) Uani 1 1 d . . . F5 F 0.4921(9) 0.4447(5) 0.5756(4) 0.0230(16) Uani 1 1 d . . . F6 F 0.2178(15) 0.4278(6) 0.6359(6) 0.048(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01858(17) 0.01113(13) 0.00899(15) 0.00138(17) -0.00032(14) 0.00151(17) C1 0.025(6) 0.018(5) 0.019(6) 0.004(4) -0.002(5) 0.008(5) C2 0.015(5) 0.015(4) 0.008(5) 0.007(4) 0.003(4) 0.005(4) C3 0.012(5) 0.043(8) 0.028(8) 0.007(6) -0.004(5) 0.002(5) C4 0.008(3) 0.030(4) 0.021(5) 0.004(3) 0.003(3) 0.000(3) C5 0.009(3) 0.017(3) 0.029(5) -0.004(3) 0.002(3) 0.003(3) C6 0.009(3) 0.017(3) 0.029(5) -0.004(3) 0.002(3) 0.003(3) C7 0.008(5) 0.023(5) 0.033(7) 0.008(5) 0.001(5) -0.003(4) P1 0.0079(12) 0.0104(11) 0.0136(13) 0.0018(9) 0.0000(10) 0.0002(9) C8 0.009(5) 0.010(4) 0.025(6) -0.002(4) 0.011(4) -0.003(3) C9 0.026(6) 0.013(5) 0.020(6) -0.004(4) 0.002(5) 0.007(4) C10 0.016(5) 0.016(5) 0.019(6) -0.001(4) 0.000(4) -0.005(4) C11 0.025(6) 0.021(5) 0.013(6) -0.001(4) 0.002(5) -0.006(4) C12 0.003(3) 0.023(4) 0.020(4) 0.003(3) 0.002(3) 0.001(3) C13 0.031(7) 0.018(5) 0.022(6) 0.006(5) 0.009(5) 0.002(5) C14 0.014(5) 0.023(5) 0.026(7) 0.004(5) 0.001(5) -0.001(4) C15 0.014(5) 0.019(5) 0.032(7) -0.006(5) -0.001(5) 0.007(4) C16 0.003(3) 0.023(4) 0.020(4) 0.003(3) 0.002(3) 0.001(3) C17 0.014(5) 0.021(5) 0.026(7) -0.002(5) 0.010(5) 0.002(4) C18 0.008(3) 0.030(4) 0.021(5) 0.004(3) 0.003(3) 0.000(3) C19 0.012(5) 0.025(5) 0.018(6) -0.001(4) -0.002(4) -0.007(4) Sb1 0.0159(3) 0.0129(3) 0.0239(4) -0.0014(3) -0.0027(3) 0.0012(3) F1 0.093(9) 0.029(4) 0.013(4) -0.004(3) 0.001(5) 0.002(5) F2 0.031(5) 0.033(5) 0.106(11) 0.006(6) -0.039(6) -0.008(4) F3 0.032(4) 0.015(3) 0.032(5) 0.006(3) 0.001(3) 0.001(3) F4 0.051(6) 0.018(4) 0.062(7) 0.011(4) -0.009(5) 0.008(4) F5 0.014(3) 0.023(3) 0.032(4) -0.002(3) -0.002(3) -0.001(3) F6 0.068(7) 0.023(4) 0.056(7) -0.010(4) 0.045(6) -0.009(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 C1 2.238(12) . ? Au1 C2 2.239(10) . ? Au1 P1 2.281(3) . ? C1 C2 1.220(18) . ? C1 C3 1.474(19) . ? C2 C4 1.487(16) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 C6 1.534(17) . ? C4 C5 1.536(19) . ? C4 C7 1.539(17) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? P1 C16 1.897(12) . ? P1 C12 1.904(11) . ? P1 C8 1.926(12) . ? C8 C11 1.523(18) . ? C8 C10 1.532(15) . ? C8 C9 1.559(15) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C14 1.525(17) . ? C12 C15 1.531(17) . ? C12 C13 1.557(17) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C19 1.546(17) . ? C16 C17 1.559(16) . ? C16 C18 1.613(18) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? Sb1 F5 1.856(7) . ? Sb1 F1 1.860(9) . ? Sb1 F2 1.866(9) . ? Sb1 F6 1.879(10) . ? Sb1 F4 1.880(8) . ? Sb1 F3 1.884(7) . ? 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 C1 Au1 C2 31.6(5) . . ? C1 Au1 P1 161.0(4) . . ? C2 Au1 P1 166.7(3) . . ? C2 C1 C3 168.1(13) . . ? C2 C1 Au1 74.2(8) . . ? C3 C1 Au1 117.7(9) . . ? C1 C2 C4 165.6(11) . . ? C1 C2 Au1 74.1(7) . . ? C4 C2 Au1 120.2(8) . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 C6 109.1(10) . . ? C2 C4 C5 105.7(10) . . ? C6 C4 C5 111.0(10) . . ? C2 C4 C7 110.8(10) . . ? C6 C4 C7 110.8(10) . . ? C5 C4 C7 109.3(11) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C16 P1 C12 110.2(5) . . ? C16 P1 C8 111.0(5) . . ? C12 P1 C8 110.3(5) . . ? C16 P1 Au1 105.9(4) . . ? C12 P1 Au1 110.9(4) . . ? C8 P1 Au1 108.5(4) . . ? C11 C8 C10 111.3(10) . . ? C11 C8 C9 110.6(10) . . ? C10 C8 C9 105.4(9) . . ? C11 C8 P1 113.0(7) . . ? C10 C8 P1 108.8(8) . . ? C9 C8 P1 107.4(8) . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 H10A 109.5 . . ? C8 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C8 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C8 C11 H11A 109.5 . . ? C8 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C8 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C14 C12 C15 110.0(10) . . ? C14 C12 C13 110.4(10) . . ? C15 C12 C13 104.5(11) . . ? C14 C12 P1 113.3(9) . . ? C15 C12 P1 110.8(7) . . ? C13 C12 P1 107.4(8) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C19 C16 C17 106.4(9) . . ? C19 C16 C18 111.3(10) . . ? C17 C16 C18 105.9(10) . . ? C19 C16 P1 109.6(8) . . ? C17 C16 P1 108.5(8) . . ? C18 C16 P1 114.9(7) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 C19 H19A 109.5 . . ? C16 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? F5 Sb1 F1 89.5(5) . . ? F5 Sb1 F2 178.9(4) . . ? F1 Sb1 F2 90.6(6) . . ? F5 Sb1 F6 89.6(5) . . ? F1 Sb1 F6 179.1(6) . . ? F2 Sb1 F6 90.4(6) . . ? F5 Sb1 F4 89.4(4) . . ? F1 Sb1 F4 90.5(5) . . ? F2 Sb1 F4 89.6(5) . . ? F6 Sb1 F4 89.5(5) . . ? F5 Sb1 F3 90.3(4) . . ? F1 Sb1 F3 89.8(4) . . ? F2 Sb1 F3 90.7(4) . . ? F6 Sb1 F3 90.2(4) . . ? F4 Sb1 F3 179.6(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 P1 Au1 C1 C2 -170.3(7) . . . . ? C2 Au1 C1 C3 179.5(15) . . . . ? P1 Au1 C1 C3 9.2(18) . . . . ? C3 C1 C2 C4 5(10) . . . . ? Au1 C1 C2 C4 -178(5) . . . . ? C3 C1 C2 Au1 -178(7) . . . . ? P1 Au1 C2 C1 166.3(10) . . . . ? C1 Au1 C2 C4 179.3(14) . . . . ? P1 Au1 C2 C4 -14.4(19) . . . . ? C1 C2 C4 C6 -104(5) . . . . ? Au1 C2 C4 C6 79.0(11) . . . . ? C1 C2 C4 C5 16(5) . . . . ? Au1 C2 C4 C5 -161.5(7) . . . . ? C1 C2 C4 C7 134(5) . . . . ? Au1 C2 C4 C7 -43.2(13) . . . . ? C1 Au1 P1 C16 -2.1(11) . . . . ? C2 Au1 P1 C16 -159.6(13) . . . . ? C1 Au1 P1 C12 -121.7(11) . . . . ? C2 Au1 P1 C12 80.9(13) . . . . ? C1 Au1 P1 C8 117.1(10) . . . . ? C2 Au1 P1 C8 -40.4(13) . . . . ? C16 P1 C8 C11 -44.3(10) . . . . ? C12 P1 C8 C11 78.1(9) . . . . ? Au1 P1 C8 C11 -160.2(7) . . . . ? C16 P1 C8 C10 -168.4(8) . . . . ? C12 P1 C8 C10 -46.0(9) . . . . ? Au1 P1 C8 C10 75.6(8) . . . . ? C16 P1 C8 C9 78.0(9) . . . . ? C12 P1 C8 C9 -159.6(8) . . . . ? Au1 P1 C8 C9 -37.9(8) . . . . ? C16 P1 C12 C14 80.6(9) . . . . ? C8 P1 C12 C14 -42.2(10) . . . . ? Au1 P1 C12 C14 -162.4(7) . . . . ? C16 P1 C12 C15 -43.6(11) . . . . ? C8 P1 C12 C15 -166.4(9) . . . . ? Au1 P1 C12 C15 73.4(9) . . . . ? C16 P1 C12 C13 -157.2(8) . . . . ? C8 P1 C12 C13 80.0(9) . . . . ? Au1 P1 C12 C13 -40.2(9) . . . . ? C12 P1 C16 C19 75.4(9) . . . . ? C8 P1 C16 C19 -162.2(8) . . . . ? Au1 P1 C16 C19 -44.7(8) . . . . ? C12 P1 C16 C17 -168.9(8) . . . . ? C8 P1 C16 C17 -46.5(10) . . . . ? Au1 P1 C16 C17 71.0(9) . . . . ? C12 P1 C16 C18 -50.7(11) . . . . ? C8 P1 C16 C18 71.7(10) . . . . ? Au1 P1 C16 C18 -170.7(8) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 29.64 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 4.887 _refine_diff_density_min -1.974 _refine_diff_density_rms 0.282 #===END data_2 _database_code_depnum_ccdc_archive 'CCDC 755016' #TrackingRef 'gold-alkynes-merged.cif' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C21 H45 Au P Si, F6 Sb' _chemical_formula_sum 'C21 H45 Au F6 P Sb Si' _chemical_formula_weight 789.35 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 16.9144(4) _cell_length_b 11.4962(3) _cell_length_c 14.8485(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2887.31(13) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9992 _cell_measurement_theta_min 2.744 _cell_measurement_theta_max 29.598 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.816 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1536 _exptl_absorpt_coefficient_mu 6.154 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.473 _exptl_absorpt_correction_T_max 0.540 _exptl_absorpt_process_details 'SADABS 2007/2 (Sheldrick, G.M., 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.366 _diffrn_detector_type 'Bruker-AXS SMART APEX' _diffrn_measurement_details 'frames, 0.3\% width' _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker-AXS Kappa' _diffrn_measurement_method '\w & \f scans' _diffrn_measurement_specimen_support ; glass fibre ; _diffrn_radiation_collimation '0.5 mm double pinhole' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe X-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71074 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 40 _diffrn_source_power 2 _diffrn_source_size '0.4 x 8 mm fine focus' _diffrn_source_target Mo _diffrn_source_type 'Bruker-AXS KFF Mo 2K 90\% Ceramic' _diffrn_source_voltage 50 _diffrn_reflns_number 22856 _diffrn_reflns_av_R_equivalents 0.0242 _diffrn_reflns_av_sigmaI/netI 0.0177 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.29 _diffrn_reflns_theta_max 29.60 _reflns_number_total 4204 _reflns_number_gt 3794 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex II (Bruker-AXS, 2007)' _computing_cell_refinement 'Apex II (Bruker-AXS, 2007)' _computing_data_reduction ; SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0172P)^2^+2.6821P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.38(2) _refine_ls_number_reflns 4204 _refine_ls_number_parameters 293 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.0218 _refine_ls_R_factor_gt 0.0174 _refine_ls_wR_factor_ref 0.0408 _refine_ls_wR_factor_gt 0.0391 _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_restrained_S_all 1.063 _refine_ls_shift/su_max 0.005 _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 0.121173(6) 0.127382(9) 0.88277(16) 0.01706(4) Uani 1 1 d . . . Si1A Si 0.1770(6) -0.0758(6) 1.0321(6) 0.023(2) Uani 0.401(10) 1 d PD A 1 C1A C 0.1635(16) -0.052(2) 0.9087(12) 0.0236(14) Uani 0.401(10) 1 d PD A 1 C2A C 0.1673(14) -0.045(2) 0.8241(15) 0.0236(14) Uani 0.401(10) 1 d PD A 1 C3A C 0.1865(15) -0.067(2) 0.7239(17) 0.0360(16) Uani 0.401(10) 1 d PD A 1 C4A C 0.2069(16) -0.197(2) 0.7070(17) 0.0360(16) Uani 0.401(10) 1 d PD A 1 H4A1 H 0.1649 -0.2461 0.7319 0.054 Uiso 0.401(10) 1 calc PR A 1 H4A2 H 0.2571 -0.2156 0.7365 0.054 Uiso 0.401(10) 1 calc PR A 1 H4A3 H 0.2115 -0.2108 0.6421 0.054 Uiso 0.401(10) 1 calc PR A 1 C5A C 0.1074(14) -0.044(3) 0.6781(18) 0.0360(16) Uani 0.401(10) 1 d PD A 1 H5A1 H 0.0907 0.0361 0.6909 0.054 Uiso 0.401(10) 1 calc PR A 1 H5A2 H 0.0677 -0.0982 0.7012 0.054 Uiso 0.401(10) 1 calc PR A 1 H5A3 H 0.1130 -0.0543 0.6130 0.054 Uiso 0.401(10) 1 calc PR A 1 C6A C 0.2361(11) 0.0342(17) 0.6820(12) 0.0360(16) Uani 0.401(10) 1 d PD A 1 H6A1 H 0.2909 0.0288 0.7030 0.054 Uiso 0.401(10) 1 calc PR A 1 H6A2 H 0.2136 0.1090 0.7007 0.054 Uiso 0.401(10) 1 calc PR A 1 H6A3 H 0.2349 0.0284 0.6162 0.054 Uiso 0.401(10) 1 calc PR A 1 C7A C 0.1933(17) -0.2342(14) 1.0529(14) 0.0378(17) Uani 0.401(10) 1 d PD A 1 H7A1 H 0.2429 -0.2585 1.0244 0.057 Uiso 0.401(10) 1 calc PR A 1 H7A2 H 0.1493 -0.2787 1.0273 0.057 Uiso 0.401(10) 1 calc PR A 1 H7A3 H 0.1963 -0.2484 1.1178 0.057 Uiso 0.401(10) 1 calc PR A 1 C8A C 0.2801(9) -0.0220(15) 1.0417(11) 0.0378(17) Uani 0.401(10) 1 d PD A 1 H8A1 H 0.2809 0.0624 1.0327 0.057 Uiso 0.401(10) 1 calc PR A 1 H8A2 H 0.3130 -0.0596 0.9958 0.057 Uiso 0.401(10) 1 calc PR A 1 H8A3 H 0.3008 -0.0405 1.1016 0.057 Uiso 0.401(10) 1 calc PR A 1 C9A C 0.0811(13) -0.042(3) 1.091(2) 0.0378(17) Uani 0.401(10) 1 d PD A 1 H9A1 H 0.0376 -0.0806 1.0591 0.057 Uiso 0.401(10) 1 calc PR A 1 H9A2 H 0.0724 0.0424 1.0905 0.057 Uiso 0.401(10) 1 calc PR A 1 H9A3 H 0.0835 -0.0698 1.1530 0.057 Uiso 0.401(10) 1 calc PR A 1 Si1B Si 0.1776(4) -0.0790(6) 0.7334(5) 0.0369(19) Uani 0.599(10) 1 d PD A 2 C1B C 0.1648(11) -0.0492(16) 0.8560(9) 0.0236(14) Uani 0.599(10) 1 d PD A 2 C2B C 0.1683(10) -0.0499(16) 0.9365(10) 0.0236(14) Uani 0.599(10) 1 d PD A 2 C3B C 0.1828(13) -0.0645(15) 1.0358(13) 0.0378(17) Uani 0.599(10) 1 d PD A 2 C4B C 0.1976(12) -0.1916(13) 1.0522(11) 0.0378(17) Uani 0.599(10) 1 d PD A 2 H4B1 H 0.1563 -0.2376 1.0228 0.057 Uiso 0.599(10) 1 calc PR A 2 H4B2 H 0.1971 -0.2069 1.1171 0.057 Uiso 0.599(10) 1 calc PR A 2 H4B3 H 0.2493 -0.2130 1.0274 0.057 Uiso 0.599(10) 1 calc PR A 2 C5B C 0.1180(8) -0.0170(11) 1.0965(9) 0.0378(17) Uani 0.599(10) 1 d PD A 2 H5B1 H 0.0663 -0.0418 1.0737 0.057 Uiso 0.599(10) 1 calc PR A 2 H5B2 H 0.1206 0.0681 1.0972 0.057 Uiso 0.599(10) 1 calc PR A 2 H5B3 H 0.1254 -0.0468 1.1578 0.057 Uiso 0.599(10) 1 calc PR A 2 C6B C 0.2476(8) 0.0195(11) 1.0708(9) 0.0378(17) Uani 0.599(10) 1 d PD A 2 H6B1 H 0.2547 0.0081 1.1358 0.057 Uiso 0.599(10) 1 calc PR A 2 H6B2 H 0.2316 0.1000 1.0592 0.057 Uiso 0.599(10) 1 calc PR A 2 H6B3 H 0.2975 0.0034 1.0397 0.057 Uiso 0.599(10) 1 calc PR A 2 C7B C 0.1875(8) -0.2386(11) 0.7329(8) 0.0360(16) Uani 0.599(10) 1 d PD A 2 H7B1 H 0.2283 -0.2619 0.7762 0.054 Uiso 0.599(10) 1 calc PR A 2 H7B2 H 0.2026 -0.2648 0.6725 0.054 Uiso 0.599(10) 1 calc PR A 2 H7B3 H 0.1370 -0.2740 0.7498 0.054 Uiso 0.599(10) 1 calc PR A 2 C8B C 0.2674(6) -0.0004(10) 0.7100(8) 0.0360(16) Uani 0.599(10) 1 d PD A 2 H8B1 H 0.3121 -0.0400 0.7385 0.054 Uiso 0.599(10) 1 calc PR A 2 H8B2 H 0.2630 0.0788 0.7339 0.054 Uiso 0.599(10) 1 calc PR A 2 H8B3 H 0.2758 0.0029 0.6447 0.054 Uiso 0.599(10) 1 calc PR A 2 C9B C 0.0865(10) -0.035(2) 0.6745(16) 0.0360(16) Uani 0.599(10) 1 d PD A 2 H9B1 H 0.0694 0.0412 0.6965 0.054 Uiso 0.599(10) 1 calc PR A 2 H9B2 H 0.0449 -0.0926 0.6861 0.054 Uiso 0.599(10) 1 calc PR A 2 H9B3 H 0.0967 -0.0308 0.6096 0.054 Uiso 0.599(10) 1 calc PR A 2 P1 P 0.07922(5) 0.31589(6) 0.8842(3) 0.01612(15) Uani 1 1 d . A . C10 C 0.1698(2) 0.4123(3) 0.8925(12) 0.030(2) Uani 1 1 d . . . C11 C 0.2086(4) 0.4210(6) 0.8013(5) 0.0487(16) Uani 1 1 d . A . H11A H 0.2587 0.4633 0.8070 0.073 Uiso 1 1 calc R . . H11B H 0.1736 0.4626 0.7598 0.073 Uiso 1 1 calc R . . H11C H 0.2189 0.3427 0.7780 0.073 Uiso 1 1 calc R . . C12 C 0.1524(3) 0.5365(4) 0.9275(4) 0.0347(11) Uani 1 1 d . A . H12A H 0.1126 0.5733 0.8890 0.052 Uiso 1 1 calc R . . H12B H 0.2011 0.5826 0.9262 0.052 Uiso 1 1 calc R . . H12C H 0.1326 0.5321 0.9894 0.052 Uiso 1 1 calc R . . C13 C 0.2316(3) 0.3555(5) 0.9558(5) 0.0462(16) Uani 1 1 d . A . H13A H 0.2772 0.4075 0.9623 0.069 Uiso 1 1 calc R . . H13B H 0.2490 0.2812 0.9302 0.069 Uiso 1 1 calc R . . H13C H 0.2077 0.3419 1.0150 0.069 Uiso 1 1 calc R . . C14 C 0.0166(9) 0.3438(11) 0.9851(9) 0.049(2) Uani 1 1 d D . . C15B C -0.0287(11) 0.4503(17) 0.9971(19) 0.0438(14) Uani 0.50 1 d P A . H15A H 0.0050 0.5175 0.9840 0.066 Uiso 0.50 1 calc PR . . H15B H -0.0476 0.4550 1.0594 0.066 Uiso 0.50 1 calc PR . . H15C H -0.0741 0.4500 0.9560 0.066 Uiso 0.50 1 calc PR . . C15A C 0.0072(17) 0.4847(14) 0.9987(18) 0.043(2) Uani 0.50 1 d PD A 2 H15D H -0.0161 0.5005 1.0579 0.065 Uiso 0.50 1 calc PR A 2 H15E H -0.0273 0.5161 0.9515 0.065 Uiso 0.50 1 calc PR A 2 H15F H 0.0593 0.5216 0.9948 0.065 Uiso 0.50 1 calc PR A 2 C16 C 0.0552(6) 0.3106(9) 1.0718(7) 0.043(2) Uani 1 1 d . A . H16A H 0.0164 0.3142 1.1206 0.065 Uiso 1 1 calc R . . H16B H 0.0987 0.3646 1.0845 0.065 Uiso 1 1 calc R . . H16C H 0.0761 0.2313 1.0671 0.065 Uiso 1 1 calc R . . C17 C -0.0408(3) 0.2263(5) 0.9964(5) 0.0438(14) Uani 1 1 d . A . H17A H -0.0799 0.2248 0.9477 0.066 Uiso 1 1 calc R . . H17B H -0.0681 0.2294 1.0545 0.066 Uiso 1 1 calc R . . H17C H -0.0081 0.1561 0.9935 0.066 Uiso 1 1 calc R . . C18 C 0.0194(5) 0.3392(8) 0.7763(8) 0.0236(14) Uani 1 1 d D . . C19A C -0.0378(13) 0.4414(18) 0.7763(19) 0.0538(17) Uani 0.50 1 d P A 1 H19A H -0.0755 0.4324 0.8258 0.081 Uiso 0.50 1 calc PR A 1 H19B H -0.0664 0.4436 0.7189 0.081 Uiso 0.50 1 calc PR A 1 H19C H -0.0082 0.5140 0.7841 0.081 Uiso 0.50 1 calc PR A 1 C19B C 0.0039(17) 0.4771(14) 0.7668(16) 0.043(2) Uani 0.50 1 d PD A 2 H19D H -0.0166 0.5075 0.8239 0.064 Uiso 0.50 1 calc PR A 2 H19E H -0.0347 0.4911 0.7188 0.064 Uiso 0.50 1 calc PR A 2 H19F H 0.0537 0.5164 0.7520 0.064 Uiso 0.50 1 calc PR A 2 C20 C 0.0773(6) 0.3155(10) 0.6958(6) 0.043(2) Uani 1 1 d . A . H20A H 0.0469 0.3048 0.6403 0.064 Uiso 1 1 calc R . . H20B H 0.1081 0.2451 0.7082 0.064 Uiso 1 1 calc R . . H20C H 0.1132 0.3818 0.6888 0.064 Uiso 1 1 calc R . . C21 C -0.0605(4) 0.2876(6) 0.7872(5) 0.0538(17) Uani 1 1 d . A . H21A H -0.0911 0.2994 0.7318 0.081 Uiso 1 1 calc R . . H21B H -0.0877 0.3253 0.8376 0.081 Uiso 1 1 calc R . . H21C H -0.0556 0.2041 0.7992 0.081 Uiso 1 1 calc R . . Sb1 Sb 0.423859(13) 0.68131(2) 0.88376(12) 0.03250(6) Uani 1 1 d . . . F1 F 0.4945(5) 0.7380(6) 0.9653(6) 0.079(3) Uani 1 1 d . . . F2 F 0.3473(6) 0.6250(6) 0.9615(9) 0.087(3) Uani 1 1 d . . . F3 F 0.47256(15) 0.5368(2) 0.8836(11) 0.0660(10) Uani 1 1 d . . . F4 F 0.3637(7) 0.6344(8) 0.7851(9) 0.105(4) Uani 1 1 d . . . F5 F 0.4918(6) 0.7322(10) 0.7916(7) 0.110(4) Uani 1 1 d . . . F6 F 0.37296(18) 0.8253(2) 0.8893(10) 0.0664(15) 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 0.01766(6) 0.01268(5) 0.02084(5) -0.0001(2) -0.0003(3) 0.00019(4) Si1A 0.033(5) 0.010(3) 0.026(4) 0.015(3) -0.006(3) 0.001(3) C1A 0.0188(12) 0.0166(11) 0.035(4) 0.004(3) -0.015(3) 0.0039(9) C2A 0.0188(12) 0.0166(11) 0.035(4) 0.004(3) -0.015(3) 0.0039(9) C3A 0.039(4) 0.040(3) 0.029(3) 0.001(2) 0.004(3) 0.007(3) C4A 0.039(4) 0.040(3) 0.029(3) 0.001(2) 0.004(3) 0.007(3) C5A 0.039(4) 0.040(3) 0.029(3) 0.001(2) 0.004(3) 0.007(3) C6A 0.039(4) 0.040(3) 0.029(3) 0.001(2) 0.004(3) 0.007(3) C7A 0.050(4) 0.034(3) 0.030(3) 0.008(3) -0.003(2) 0.005(3) C8A 0.050(4) 0.034(3) 0.030(3) 0.008(3) -0.003(2) 0.005(3) C9A 0.050(4) 0.034(3) 0.030(3) 0.008(3) -0.003(2) 0.005(3) Si1B 0.038(4) 0.033(3) 0.039(4) -0.012(3) 0.017(3) -0.007(3) C1B 0.0188(12) 0.0166(11) 0.035(4) 0.004(3) -0.015(3) 0.0039(9) C2B 0.0188(12) 0.0166(11) 0.035(4) 0.004(3) -0.015(3) 0.0039(9) C3B 0.050(4) 0.034(3) 0.030(3) 0.008(3) -0.003(2) 0.005(3) C4B 0.050(4) 0.034(3) 0.030(3) 0.008(3) -0.003(2) 0.005(3) C5B 0.050(4) 0.034(3) 0.030(3) 0.008(3) -0.003(2) 0.005(3) C6B 0.050(4) 0.034(3) 0.030(3) 0.008(3) -0.003(2) 0.005(3) C7B 0.039(4) 0.040(3) 0.029(3) 0.001(2) 0.004(3) 0.007(3) C8B 0.039(4) 0.040(3) 0.029(3) 0.001(2) 0.004(3) 0.007(3) C9B 0.039(4) 0.040(3) 0.029(3) 0.001(2) 0.004(3) 0.007(3) P1 0.0193(4) 0.0124(3) 0.0167(3) 0.0031(14) -0.0008(17) -0.0006(3) C10 0.0227(17) 0.0185(15) 0.048(6) -0.006(3) 0.010(4) -0.0057(13) C11 0.049(4) 0.031(3) 0.066(4) -0.003(3) 0.033(3) -0.007(3) C12 0.035(3) 0.020(2) 0.048(3) -0.013(2) -0.006(2) -0.0060(19) C13 0.027(3) 0.035(3) 0.076(4) -0.016(3) -0.018(3) -0.003(2) C14 0.083(6) 0.041(4) 0.024(4) 0.000(4) 0.019(4) 0.015(4) C15B 0.033(3) 0.033(3) 0.065(4) 0.014(3) 0.029(3) 0.013(2) C15A 0.061(4) 0.042(4) 0.028(4) 0.006(3) 0.021(3) 0.018(3) C16 0.061(4) 0.042(4) 0.028(4) 0.006(3) 0.021(3) 0.018(3) C17 0.033(3) 0.033(3) 0.065(4) 0.014(3) 0.029(3) 0.013(2) C18 0.0188(12) 0.0166(11) 0.035(4) 0.004(3) -0.015(3) 0.0039(9) C19A 0.051(4) 0.030(3) 0.080(4) 0.004(3) -0.040(3) -0.002(3) C19B 0.063(5) 0.049(4) 0.016(3) -0.006(3) -0.012(3) 0.008(4) C20 0.063(5) 0.049(4) 0.016(3) -0.006(3) -0.012(3) 0.008(4) C21 0.051(4) 0.030(3) 0.080(4) 0.004(3) -0.040(3) -0.002(3) Sb1 0.01625(11) 0.01979(10) 0.06146(17) -0.0037(6) 0.0009(6) -0.00011(8) F1 0.074(6) 0.046(3) 0.115(6) -0.012(4) -0.063(4) 0.012(3) F2 0.046(4) 0.047(3) 0.169(9) 0.014(4) 0.052(5) 0.000(2) F3 0.0340(14) 0.0274(12) 0.137(3) 0.001(8) 0.016(7) 0.0113(10) F4 0.069(6) 0.119(7) 0.128(7) -0.069(6) -0.053(5) 0.032(4) F5 0.085(7) 0.141(8) 0.105(6) 0.063(6) 0.030(5) 0.003(6) F6 0.0479(17) 0.0254(12) 0.126(4) -0.010(5) 0.031(5) 0.0112(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C1B 2.196(17) . ? Au1 C1A 2.22(2) . ? Au1 P1 2.2804(7) . ? Au1 C2A 2.31(3) . ? Au1 C2B 2.329(17) . ? Si1A C8A 1.856(15) . ? Si1A C1A 1.865(17) . ? Si1A C7A 1.868(15) . ? Si1A C9A 1.881(16) . ? C1A C2A 1.26(3) . ? C2A C3A 1.544(18) . ? C3A C5A 1.524(19) . ? C3A C4A 1.548(18) . ? C3A C6A 1.567(18) . ? C4A H4A1 0.9800 . ? C4A H4A2 0.9800 . ? C4A H4A3 0.9800 . ? C5A H5A1 0.9800 . ? C5A H5A2 0.9800 . ? C5A H5A3 0.9800 . ? C6A H6A1 0.9800 . ? C6A H6A2 0.9800 . ? C6A H6A3 0.9800 . ? C7A H7A1 0.9800 . ? C7A H7A2 0.9800 . ? C7A H7A3 0.9800 . ? C8A H8A1 0.9800 . ? C8A H8A2 0.9800 . ? C8A H8A3 0.9800 . ? C9A H9A1 0.9800 . ? C9A H9A2 0.9800 . ? C9A H9A3 0.9800 . ? Si1B C8B 1.801(11) . ? Si1B C7B 1.842(11) . ? Si1B C9B 1.843(12) . ? Si1B C1B 1.864(13) . ? C1B C2B 1.197(17) . ? C2B C3B 1.505(17) . ? C3B C4B 1.502(16) . ? C3B C5B 1.520(17) . ? C3B C6B 1.551(17) . ? C4B H4B1 0.9800 . ? C4B H4B2 0.9800 . ? C4B H4B3 0.9800 . ? C5B H5B1 0.9800 . ? C5B H5B2 0.9800 . ? C5B H5B3 0.9800 . ? C6B H6B1 0.9800 . ? C6B H6B2 0.9800 . ? C6B H6B3 0.9800 . ? C7B H7B1 0.9800 . ? C7B H7B2 0.9800 . ? C7B H7B3 0.9800 . ? C8B H8B1 0.9800 . ? C8B H8B2 0.9800 . ? C8B H8B3 0.9800 . ? C9B H9B1 0.9800 . ? C9B H9B2 0.9800 . ? C9B H9B3 0.9800 . ? P1 C14 1.863(13) . ? P1 C10 1.894(4) . ? P1 C18 1.914(11) . ? C10 C11 1.508(17) . ? C10 C12 1.547(8) . ? C10 C13 1.552(13) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15B 1.46(2) . ? C14 C16 1.493(17) . ? C14 C15A 1.640(14) . ? C14 C17 1.671(15) . ? C15B H15A 0.9800 . ? C15B H15B 0.9800 . ? C15B H15C 0.9800 . ? C15A H15D 0.9800 . ? C15A H15E 0.9800 . ? C15A H15F 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C21 1.486(11) . ? C18 C19A 1.52(2) . ? C18 C20 1.569(15) . ? C18 C19B 1.612(14) . ? C19A H19A 0.9800 . ? C19A H19B 0.9800 . ? C19A H19C 0.9800 . ? C19B H19D 0.9800 . ? C19B H19E 0.9800 . ? C19B H19F 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? Sb1 F1 1.821(7) . ? Sb1 F2 1.852(10) . ? Sb1 F3 1.854(2) . ? Sb1 F4 1.863(11) . ? Sb1 F6 1.868(3) . ? Sb1 F5 1.881(9) . ? 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 C1B Au1 C1A 20.5(4) . . ? C1B Au1 P1 169.9(4) . . ? C1A Au1 P1 169.4(5) . . ? C1B Au1 C2A 11.9(6) . . ? C1A Au1 C2A 32.3(7) . . ? P1 Au1 C2A 158.1(6) . . ? C1B Au1 C2B 30.5(4) . . ? C1A Au1 C2B 10.3(6) . . ? P1 Au1 C2B 159.2(4) . . ? C2A Au1 C2B 42.2(4) . . ? C8A Si1A C1A 98.2(11) . . ? C8A Si1A C7A 100.0(12) . . ? C1A Si1A C7A 108.8(11) . . ? C8A Si1A C9A 134.9(12) . . ? C1A Si1A C9A 108.6(14) . . ? C7A Si1A C9A 104.6(13) . . ? C2A C1A Si1A 168.9(19) . . ? C2A C1A Au1 77.6(13) . . ? Si1A C1A Au1 110.2(11) . . ? C1A C2A C3A 164(2) . . ? C1A C2A Au1 70.1(14) . . ? C3A C2A Au1 125.2(15) . . ? C5A C3A C2A 102(2) . . ? C5A C3A C4A 107(2) . . ? C2A C3A C4A 111.0(19) . . ? C5A C3A C6A 99.3(19) . . ? C2A C3A C6A 111.9(19) . . ? C4A C3A C6A 122(2) . . ? C8B Si1B C7B 115.0(7) . . ? C8B Si1B C9B 118.4(10) . . ? C7B Si1B C9B 110.3(10) . . ? C8B Si1B C1B 101.2(8) . . ? C7B Si1B C1B 101.4(8) . . ? C9B Si1B C1B 108.4(10) . . ? C2B C1B Si1B 165.4(16) . . ? C2B C1B Au1 80.9(12) . . ? Si1B C1B Au1 112.7(8) . . ? C1B C2B C3B 171.1(19) . . ? C1B C2B Au1 68.6(11) . . ? C3B C2B Au1 119.3(12) . . ? C4B C3B C2B 107.2(14) . . ? C4B C3B C5B 112.0(15) . . ? C2B C3B C5B 115.1(16) . . ? C4B C3B C6B 115.6(17) . . ? C2B C3B C6B 112.0(14) . . ? C5B C3B C6B 95.0(12) . . ? C3B C4B H4B1 109.5 . . ? C3B C4B H4B2 109.5 . . ? H4B1 C4B H4B2 109.5 . . ? C3B C4B H4B3 109.5 . . ? H4B1 C4B H4B3 109.5 . . ? H4B2 C4B H4B3 109.5 . . ? C3B C5B H5B1 109.5 . . ? C3B C5B H5B2 109.5 . . ? H5B1 C5B H5B2 109.5 . . ? C3B C5B H5B3 109.5 . . ? H5B1 C5B H5B3 109.5 . . ? H5B2 C5B H5B3 109.5 . . ? C3B C6B H6B1 109.5 . . ? C3B C6B H6B2 109.5 . . ? H6B1 C6B H6B2 109.5 . . ? C3B C6B H6B3 109.5 . . ? H6B1 C6B H6B3 109.5 . . ? H6B2 C6B H6B3 109.5 . . ? Si1B C7B H7B1 109.5 . . ? Si1B C7B H7B2 109.5 . . ? H7B1 C7B H7B2 109.5 . . ? Si1B C7B H7B3 109.5 . . ? H7B1 C7B H7B3 109.5 . . ? H7B2 C7B H7B3 109.5 . . ? Si1B C8B H8B1 109.5 . . ? Si1B C8B H8B2 109.5 . . ? H8B1 C8B H8B2 109.5 . . ? Si1B C8B H8B3 109.5 . . ? H8B1 C8B H8B3 109.5 . . ? H8B2 C8B H8B3 109.5 . . ? Si1B C9B H9B1 109.5 . . ? Si1B C9B H9B2 109.5 . . ? H9B1 C9B H9B2 109.5 . . ? Si1B C9B H9B3 109.5 . . ? H9B1 C9B H9B3 109.5 . . ? H9B2 C9B H9B3 109.5 . . ? C14 P1 C10 107.9(7) . . ? C14 P1 C18 110.4(3) . . ? C10 P1 C18 113.6(6) . . ? C14 P1 Au1 110.3(4) . . ? C10 P1 Au1 107.76(13) . . ? C18 P1 Au1 106.9(3) . . ? C11 C10 C12 108.8(6) . . ? C11 C10 C13 106.1(5) . . ? C12 C10 C13 108.2(9) . . ? C11 C10 P1 109.5(8) . . ? C12 C10 P1 114.1(4) . . ? C13 C10 P1 109.8(5) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C10 C13 H13A 109.5 . . ? C10 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C10 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15B C14 C16 109.9(15) . . ? C16 C14 C15A 100.8(13) . . ? C15B C14 C17 111.2(12) . . ? C16 C14 C17 87.8(8) . . ? C15A C14 C17 136.8(13) . . ? C15B C14 P1 122.9(13) . . ? C16 C14 P1 113.6(9) . . ? C15A C14 P1 108.9(11) . . ? C17 C14 P1 105.8(7) . . ? C14 C15B H15A 109.5 . . ? C14 C15B H15B 109.5 . . ? H15A C15B H15B 109.5 . . ? C14 C15B H15C 109.5 . . ? H15A C15B H15C 109.5 . . ? H15B C15B H15C 109.5 . . ? C14 C15A H15D 109.5 . . ? C14 C15A H15E 109.5 . . ? H15D C15A H15E 109.5 . . ? C14 C15A H15F 109.5 . . ? H15D C15A H15F 109.5 . . ? H15E C15A H15F 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C21 C18 C19A 74.3(9) . . ? C21 C18 C20 125.6(9) . . ? C19A C18 C20 122.1(14) . . ? C21 C18 C19B 104.7(12) . . ? C20 C18 C19B 101.9(12) . . ? C21 C18 P1 109.5(7) . . ? C19A C18 P1 116.4(12) . . ? C20 C18 P1 106.4(6) . . ? C19B C18 P1 107.2(10) . . ? C18 C19A H19A 109.5 . . ? C18 C19A H19B 109.5 . . ? C18 C19A H19C 109.5 . . ? C18 C19B H19D 109.5 . . ? C18 C19B H19E 109.5 . . ? H19D C19B H19E 109.5 . . ? C18 C19B H19F 109.5 . . ? H19D C19B H19F 109.5 . . ? H19E C19B H19F 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C18 C21 H21A 109.5 . . ? C18 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C18 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? F1 Sb1 F2 99.8(5) . . ? F1 Sb1 F3 91.7(4) . . ? F2 Sb1 F3 89.9(4) . . ? F1 Sb1 F4 169.8(5) . . ? F2 Sb1 F4 90.4(3) . . ? F3 Sb1 F4 89.0(5) . . ? F1 Sb1 F6 87.5(4) . . ? F2 Sb1 F6 87.7(4) . . ? F3 Sb1 F6 177.3(6) . . ? F4 Sb1 F6 92.3(5) . . ? F1 Sb1 F5 88.4(3) . . ? F2 Sb1 F5 171.9(6) . . ? F3 Sb1 F5 90.3(5) . . ? F4 Sb1 F5 81.5(5) . . ? F6 Sb1 F5 92.2(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 C8A Si1A C1A C2A 46(11) . . . . ? C7A Si1A C1A C2A -57(11) . . . . ? C9A Si1A C1A C2A -170(11) . . . . ? C8A Si1A C1A Au1 -87.4(13) . . . . ? C7A Si1A C1A Au1 169.1(12) . . . . ? C9A Si1A C1A Au1 55.8(17) . . . . ? C1B Au1 C1A C2A 2(3) . . . . ? P1 Au1 C1A C2A -171(3) . . . . ? C2B Au1 C1A C2A -164(6) . . . . ? C1B Au1 C1A Si1A 174(4) . . . . ? P1 Au1 C1A Si1A 1(5) . . . . ? C2A Au1 C1A Si1A 172(2) . . . . ? C2B Au1 C1A Si1A 8(4) . . . . ? Si1A C1A C2A C3A 28(17) . . . . ? Au1 C1A C2A C3A 164(8) . . . . ? Si1A C1A C2A Au1 -136(11) . . . . ? C1B Au1 C2A C1A -3(5) . . . . ? P1 Au1 C2A C1A 175.4(16) . . . . ? C2B Au1 C2A C1A 4.2(15) . . . . ? C1B Au1 C2A C3A -177(6) . . . . ? C1A Au1 C2A C3A -175(3) . . . . ? P1 Au1 C2A C3A 1(3) . . . . ? C2B Au1 C2A C3A -171(3) . . . . ? C1A C2A C3A C5A 139(8) . . . . ? Au1 C2A C3A C5A -59(2) . . . . ? C1A C2A C3A C4A 25(9) . . . . ? Au1 C2A C3A C4A -173.5(17) . . . . ? C1A C2A C3A C6A -115(8) . . . . ? Au1 C2A C3A C6A 46(3) . . . . ? C8B Si1B C1B C2B -82(7) . . . . ? C7B Si1B C1B C2B 37(7) . . . . ? C9B Si1B C1B C2B 153(7) . . . . ? C8B Si1B C1B Au1 75.8(9) . . . . ? C7B Si1B C1B Au1 -165.5(8) . . . . ? C9B Si1B C1B Au1 -49.4(13) . . . . ? C1A Au1 C1B C2B -5(3) . . . . ? P1 Au1 C1B C2B 167(2) . . . . ? C2A Au1 C1B C2B 171(4) . . . . ? C1A Au1 C1B Si1B -179(4) . . . . ? P1 Au1 C1B Si1B -8(4) . . . . ? C2A Au1 C1B Si1B -4(4) . . . . ? C2B Au1 C1B Si1B -174.5(19) . . . . ? Si1B C1B C2B Au1 159(7) . . . . ? C1A Au1 C2B C1B 10(6) . . . . ? P1 Au1 C2B C1B -173.6(11) . . . . ? C2A Au1 C2B C1B -2.8(14) . . . . ? C1B Au1 C2B C3B 175(2) . . . . ? C1A Au1 C2B C3B -175(6) . . . . ? P1 Au1 C2B C3B 2(2) . . . . ? C2A Au1 C2B C3B 173(3) . . . . ? Au1 C2B C3B C4B 169.5(13) . . . . ? Au1 C2B C3B C5B 44.3(19) . . . . ? Au1 C2B C3B C6B -62.7(19) . . . . ? C1B Au1 P1 C14 159(3) . . . . ? C1A Au1 P1 C14 -37(4) . . . . ? C2A Au1 P1 C14 156.9(17) . . . . ? C2B Au1 P1 C14 -39.9(14) . . . . ? C1B Au1 P1 C10 -83(3) . . . . ? C1A Au1 P1 C10 81(4) . . . . ? C2A Au1 P1 C10 -85.5(17) . . . . ? C2B Au1 P1 C10 77.7(14) . . . . ? C1B Au1 P1 C18 39(3) . . . . ? C1A Au1 P1 C18 -157(4) . . . . ? C2A Au1 P1 C18 36.9(16) . . . . ? C2B Au1 P1 C18 -160.0(13) . . . . ? C14 P1 C10 C11 -162.6(6) . . . . ? C18 P1 C10 C11 -39.9(5) . . . . ? Au1 P1 C10 C11 78.3(6) . . . . ? C14 P1 C10 C12 -40.4(11) . . . . ? C18 P1 C10 C12 82.4(11) . . . . ? Au1 P1 C10 C12 -159.5(8) . . . . ? C14 P1 C10 C13 81.3(8) . . . . ? C18 P1 C10 C13 -156.0(7) . . . . ? Au1 P1 C10 C13 -37.9(9) . . . . ? C10 P1 C14 C15B 72.5(16) . . . . ? C18 P1 C14 C15B -52.2(15) . . . . ? Au1 P1 C14 C15B -170.1(14) . . . . ? C10 P1 C14 C16 -63.9(10) . . . . ? C18 P1 C14 C16 171.5(10) . . . . ? Au1 P1 C14 C16 53.6(11) . . . . ? C10 P1 C14 C15A 47.6(14) . . . . ? C18 P1 C14 C15A -77.0(13) . . . . ? Au1 P1 C14 C15A 165.1(13) . . . . ? C10 P1 C14 C17 -158.5(6) . . . . ? C18 P1 C14 C17 76.9(7) . . . . ? Au1 P1 C14 C17 -41.1(8) . . . . ? C14 P1 C18 C21 -42.3(6) . . . . ? C10 P1 C18 C21 -163.6(6) . . . . ? Au1 P1 C18 C21 77.7(6) . . . . ? C14 P1 C18 C19A 39.4(10) . . . . ? C10 P1 C18 C19A -81.9(12) . . . . ? Au1 P1 C18 C19A 159.4(10) . . . . ? C14 P1 C18 C20 179.2(9) . . . . ? C10 P1 C18 C20 57.9(8) . . . . ? Au1 P1 C18 C20 -60.8(7) . . . . ? C14 P1 C18 C19B 70.8(12) . . . . ? C10 P1 C18 C19B -50.5(13) . . . . ? Au1 P1 C18 C19B -169.2(11) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 29.60 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.107 _refine_diff_density_min -0.991 _refine_diff_density_rms 0.086 #===END data_3 _database_code_depnum_ccdc_archive 'CCDC 755017' #TrackingRef 'gold-alkynes-merged.cif' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C18 H36 Au P' _chemical_formula_sum 'C18 H36 Au P' _chemical_formula_weight 480.40 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' 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 Orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 12.9328(8) _cell_length_b 13.8471(9) _cell_length_c 11.1422(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1995.4(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9836 _cell_measurement_theta_min 2.346 _cell_measurement_theta_max 31.580 _exptl_crystal_description shard _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_diffrn 1.599 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 952 _exptl_absorpt_coefficient_mu 7.445 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.228 _exptl_absorpt_correction_T_max 0.327 _exptl_absorpt_process_details SADABS-2007/4 _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.366 _diffrn_detector_type 'Bruker-AXS SMART APEX' _diffrn_measurement_details 'frames, 0.3\% width' _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker-AXS Kappa' _diffrn_measurement_method '\w & \f scans' _diffrn_measurement_specimen_support ; glass fibre ; _diffrn_radiation_collimation '0.5 mm double pinhole' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe X-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71074 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 40 _diffrn_source_power 2 _diffrn_source_size '0.4 x 8 mm fine focus' _diffrn_source_target Mo _diffrn_source_type 'Bruker-AXS KFF Mo 2K 90\% Ceramic' _diffrn_source_voltage 50 _diffrn_reflns_number 28559 _diffrn_reflns_av_R_equivalents 0.0399 _diffrn_reflns_av_sigmaI/netI 0.0354 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.34 _diffrn_reflns_theta_max 32.40 _reflns_number_total 6694 _reflns_number_gt 5710 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex II (Bruker-AXS, 2007)' _computing_cell_refinement 'Apex II (Bruker-AXS, 2007)' _computing_data_reduction ; SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; The goodness of fit is low due to the intensity of the data. 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^)+(0.0522P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.501(6) _refine_ls_number_reflns 6694 _refine_ls_number_parameters 194 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0321 _refine_ls_R_factor_gt 0.0206 _refine_ls_wR_factor_ref 0.0607 _refine_ls_wR_factor_gt 0.0528 _refine_ls_goodness_of_fit_ref 0.779 _refine_ls_restrained_S_all 0.779 _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 1.059736(7) 0.064411(7) 0.16095(2) 0.01398(3) Uani 1 1 d . . . C1 C 1.2036(2) 0.0113(2) 0.1692(5) 0.0175(6) Uani 1 1 d . . . C2 C 1.2868(2) -0.0276(2) 0.1626(5) 0.0161(5) Uani 1 1 d . . . C3 C 1.3863(2) -0.0804(2) 0.1507(5) 0.0169(7) Uani 1 1 d . . . C4 C 1.3670(3) -0.1885(2) 0.1720(6) 0.0268(9) Uani 1 1 d . . . H4A H 1.3409 -0.1982 0.2537 0.040 Uiso 1 1 calc R . . H4B H 1.4318 -0.2242 0.1618 0.040 Uiso 1 1 calc R . . H4C H 1.3158 -0.2121 0.1142 0.040 Uiso 1 1 calc R . . C5 C 1.4248(3) -0.0655(3) 0.0204(4) 0.0241(9) Uani 1 1 d . . . H5A H 1.3712 -0.0867 -0.0359 0.036 Uiso 1 1 calc R . . H5B H 1.4878 -0.1035 0.0075 0.036 Uiso 1 1 calc R . . H5C H 1.4398 0.0030 0.0072 0.036 Uiso 1 1 calc R . . C6 C 1.4686(3) -0.0434(3) 0.2378(3) 0.0197(7) Uani 1 1 d . . . H6A H 1.4849 0.0240 0.2189 0.030 Uiso 1 1 calc R . . H6B H 1.5312 -0.0828 0.2301 0.030 Uiso 1 1 calc R . . H6C H 1.4424 -0.0478 0.3201 0.030 Uiso 1 1 calc R . . P1 P 0.89415(6) 0.12040(6) 0.13162(7) 0.01309(16) Uani 1 1 d . . . C7 C 0.8072(3) 0.0130(2) 0.0932(3) 0.0153(6) Uani 1 1 d . . . C8 C 0.7809(3) -0.0432(3) 0.2079(4) 0.0215(7) Uani 1 1 d . . . H8A H 0.7296 -0.0072 0.2546 0.032 Uiso 1 1 calc R . . H8B H 0.8437 -0.0518 0.2560 0.032 Uiso 1 1 calc R . . H8C H 0.7527 -0.1066 0.1864 0.032 Uiso 1 1 calc R . . C9 C 0.7075(3) 0.0392(3) 0.0281(3) 0.0209(7) Uani 1 1 d . . . H9A H 0.7241 0.0679 -0.0500 0.031 Uiso 1 1 calc R . . H9B H 0.6683 0.0858 0.0763 0.031 Uiso 1 1 calc R . . H9C H 0.6659 -0.0192 0.0161 0.031 Uiso 1 1 calc R . . C10 C 0.8691(3) -0.0575(3) 0.0135(4) 0.0224(8) Uani 1 1 d . . . H10A H 0.8278 -0.1156 -0.0013 0.034 Uiso 1 1 calc R . . H10B H 0.9334 -0.0754 0.0544 0.034 Uiso 1 1 calc R . . H10C H 0.8854 -0.0263 -0.0631 0.034 Uiso 1 1 calc R . . C11 C 0.9000(3) 0.2070(2) -0.0001(3) 0.0150(6) Uani 1 1 d . . . C12 C 0.8041(3) 0.2706(3) -0.0189(3) 0.0210(7) Uani 1 1 d . . . H12A H 0.7974 0.3158 0.0483 0.031 Uiso 1 1 calc R . . H12B H 0.7423 0.2297 -0.0231 0.031 Uiso 1 1 calc R . . H12C H 0.8113 0.3068 -0.0940 0.031 Uiso 1 1 calc R . . C13 C 0.9209(3) 0.1490(3) -0.1158(3) 0.0214(7) Uani 1 1 d . . . H13A H 0.9311 0.1937 -0.1829 0.032 Uiso 1 1 calc R . . H13B H 0.8617 0.1070 -0.1327 0.032 Uiso 1 1 calc R . . H13C H 0.9831 0.1096 -0.1051 0.032 Uiso 1 1 calc R . . C14 C 0.9952(3) 0.2724(3) 0.0155(3) 0.0216(7) Uani 1 1 d . . . H14A H 1.0565 0.2324 0.0296 0.032 Uiso 1 1 calc R . . H14B H 0.9845 0.3155 0.0842 0.032 Uiso 1 1 calc R . . H14C H 1.0053 0.3110 -0.0573 0.032 Uiso 1 1 calc R . . C15 C 0.8413(3) 0.1841(3) 0.2686(3) 0.0172(6) Uani 1 1 d . . . C16 C 0.7238(3) 0.2029(3) 0.2659(3) 0.0205(7) Uani 1 1 d . . . H16A H 0.7039 0.2408 0.3365 0.031 Uiso 1 1 calc R . . H16B H 0.6868 0.1411 0.2666 0.031 Uiso 1 1 calc R . . H16C H 0.7060 0.2387 0.1929 0.031 Uiso 1 1 calc R . . C17 C 0.8696(3) 0.1262(3) 0.3817(3) 0.0243(8) Uani 1 1 d . . . H17A H 0.9430 0.1089 0.3791 0.036 Uiso 1 1 calc R . . H17B H 0.8277 0.0673 0.3850 0.036 Uiso 1 1 calc R . . H17C H 0.8561 0.1655 0.4531 0.036 Uiso 1 1 calc R . . C18 C 0.8956(3) 0.2833(3) 0.2831(3) 0.0247(8) Uani 1 1 d . . . H18A H 0.8751 0.3125 0.3596 0.037 Uiso 1 1 calc R . . H18B H 0.8754 0.3259 0.2169 0.037 Uiso 1 1 calc R . . H18C H 0.9708 0.2741 0.2820 0.037 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 0.00889(5) 0.01589(5) 0.01715(5) 0.00166(8) -0.00062(9) 0.00149(3) C1 0.0143(12) 0.0168(12) 0.0214(16) 0.0048(18) -0.0009(18) -0.0003(10) C2 0.0117(11) 0.0198(12) 0.0168(11) 0.001(2) -0.003(2) -0.0015(9) C3 0.0120(12) 0.0166(13) 0.022(2) -0.0027(16) -0.0012(18) 0.0000(9) C4 0.0206(14) 0.0183(14) 0.041(2) -0.004(2) 0.001(2) 0.0015(12) C5 0.0141(17) 0.038(3) 0.0205(18) -0.0043(15) 0.0020(14) 0.0020(15) C6 0.0105(15) 0.0252(18) 0.0234(17) -0.0004(14) -0.0033(14) 0.0026(14) P1 0.0095(3) 0.0135(3) 0.0163(4) 0.0011(2) 0.0001(2) 0.0006(3) C7 0.0103(15) 0.0134(16) 0.0222(15) 0.0041(12) -0.0001(11) -0.0020(12) C8 0.0188(18) 0.0171(17) 0.0287(17) 0.0037(14) 0.0027(14) -0.0022(14) C9 0.0140(16) 0.0216(17) 0.0270(18) -0.0034(14) -0.0045(13) -0.0017(14) C10 0.0235(19) 0.0190(18) 0.0249(18) -0.0043(13) 0.0030(15) 0.0001(14) C11 0.0130(15) 0.0144(15) 0.0175(14) 0.0028(11) 0.0000(12) 0.0002(12) C12 0.0223(19) 0.0171(16) 0.0234(17) 0.0044(13) -0.0036(13) 0.0004(14) C13 0.0213(18) 0.0249(19) 0.0180(15) 0.0014(14) 0.0028(13) -0.0012(14) C14 0.0174(17) 0.0207(18) 0.0266(18) 0.0059(14) -0.0003(14) -0.0047(14) C15 0.0140(15) 0.0216(17) 0.0159(14) -0.0025(13) 0.0008(12) 0.0025(13) C16 0.0167(16) 0.0238(18) 0.0211(15) -0.0013(14) 0.0007(13) 0.0060(14) C17 0.0234(19) 0.032(2) 0.0170(15) 0.0036(14) -0.0008(14) 0.0067(16) C18 0.026(2) 0.0257(19) 0.0221(18) -0.0048(14) -0.0033(15) -0.0024(16) _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 C1 2.003(3) . ? Au1 P1 2.3009(8) . ? C1 C2 1.205(4) . ? C2 C3 1.486(4) . ? C3 C6 1.529(6) . ? C3 C4 1.536(5) . ? C3 C5 1.548(7) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? P1 C15 1.890(3) . ? P1 C11 1.897(3) . ? P1 C7 1.913(3) . ? C7 C9 1.523(5) . ? C7 C8 1.535(5) . ? C7 C10 1.543(5) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.535(5) . ? C11 C13 1.542(5) . ? C11 C14 1.539(5) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C17 1.538(5) . ? C15 C16 1.542(5) . ? C15 C18 1.552(5) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Au1 P1 174.21(15) . . ? C2 C1 Au1 172.1(4) . . ? C1 C2 C3 176.6(4) . . ? C2 C3 C6 112.4(3) . . ? C2 C3 C4 108.9(3) . . ? C6 C3 C4 110.0(4) . . ? C2 C3 C5 107.3(4) . . ? C6 C3 C5 109.1(3) . . ? C4 C3 C5 109.1(4) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C3 C6 H6A 109.5 . . ? C3 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C3 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C15 P1 C11 110.14(15) . . ? C15 P1 C7 109.32(15) . . ? C11 P1 C7 109.96(15) . . ? C15 P1 Au1 112.27(11) . . ? C11 P1 Au1 106.62(11) . . ? C7 P1 Au1 108.48(11) . . ? C9 C7 C8 109.3(3) . . ? C9 C7 C10 108.4(3) . . ? C8 C7 C10 105.8(3) . . ? C9 C7 P1 114.8(2) . . ? C8 C7 P1 109.8(2) . . ? C10 C7 P1 108.4(2) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C13 109.1(3) . . ? C12 C11 C14 108.9(3) . . ? C13 C11 C14 105.1(3) . . ? C12 C11 P1 115.9(2) . . ? C13 C11 P1 108.9(2) . . ? C14 C11 P1 108.4(2) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C17 C15 C16 109.8(3) . . ? C17 C15 C18 105.6(3) . . ? C16 C15 C18 107.4(3) . . ? C17 C15 P1 109.4(2) . . ? C16 C15 P1 114.8(2) . . ? C18 C15 P1 109.5(2) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? 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 C15 P1 C7 C9 78.5(3) . . . . ? C11 P1 C7 C9 -42.6(3) . . . . ? Au1 P1 C7 C9 -158.8(2) . . . . ? C15 P1 C7 C8 -45.0(3) . . . . ? C11 P1 C7 C8 -166.1(2) . . . . ? Au1 P1 C7 C8 77.7(2) . . . . ? C15 P1 C7 C10 -160.2(2) . . . . ? C11 P1 C7 C10 78.8(3) . . . . ? Au1 P1 C7 C10 -37.5(3) . . . . ? C15 P1 C11 C12 -44.8(3) . . . . ? C7 P1 C11 C12 75.7(3) . . . . ? Au1 P1 C11 C12 -166.9(2) . . . . ? C15 P1 C11 C13 -168.2(2) . . . . ? C7 P1 C11 C13 -47.6(3) . . . . ? Au1 P1 C11 C13 69.8(2) . . . . ? C15 P1 C11 C14 78.0(3) . . . . ? C7 P1 C11 C14 -161.5(2) . . . . ? Au1 P1 C11 C14 -44.1(3) . . . . ? C11 P1 C15 C17 -161.5(2) . . . . ? C7 P1 C15 C17 77.6(3) . . . . ? Au1 P1 C15 C17 -42.9(3) . . . . ? C11 P1 C15 C16 74.5(3) . . . . ? C7 P1 C15 C16 -46.4(3) . . . . ? Au1 P1 C15 C16 -166.8(2) . . . . ? C11 P1 C15 C18 -46.3(3) . . . . ? C7 P1 C15 C18 -167.2(2) . . . . ? Au1 P1 C15 C18 72.4(3) . . . . ? _diffrn_measured_fraction_theta_max 0.943 _diffrn_reflns_theta_full 32.40 _diffrn_measured_fraction_theta_full 0.943 _refine_diff_density_max 1.330 _refine_diff_density_min -0.940 _refine_diff_density_rms 0.139 #===END data_4 _database_code_depnum_ccdc_archive 'CCDC 755018' #TrackingRef 'gold-alkynes-merged.cif' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C30 H63 Au2 P2, F6 Sb' _chemical_formula_sum 'C30 H63 Au2 F6 P2 Sb' _chemical_formula_weight 1115.43 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 8.9298(5) _cell_length_b 13.1258(8) _cell_length_c 33.338(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3907.6(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8169 _cell_measurement_theta_min 2.895 _cell_measurement_theta_max 29.556 _exptl_crystal_description Fragment _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.896 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2144 _exptl_absorpt_coefficient_mu 8.305 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.386 _exptl_absorpt_correction_T_max 0.660 _exptl_absorpt_process_details SADABS-2007/4 _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.366 _diffrn_detector_type 'Bruker-AXS SMART APEX' _diffrn_measurement_details 'frames, 0.3\% width' _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker-AXS Kappa' _diffrn_measurement_method '\w & \f scans' _diffrn_measurement_specimen_support ; glass fibre ; _diffrn_radiation_collimation '0.5 mm double pinhole' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe X-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71074 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 40 _diffrn_source_power 2 _diffrn_source_size '0.4 x 8 mm fine focus' _diffrn_source_target Mo _diffrn_source_type 'Bruker-AXS KFF Mo 2K 90\% Ceramic' _diffrn_source_voltage 50 _diffrn_reflns_number 31705 _diffrn_reflns_av_R_equivalents 0.0503 _diffrn_reflns_av_sigmaI/netI 0.0667 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_theta_min 3.31 _diffrn_reflns_theta_max 29.69 _reflns_number_total 10862 _reflns_number_gt 9508 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex II (Bruker-AXS, 2007)' _computing_cell_refinement 'Apex II (Bruker-AXS, 2007)' _computing_data_reduction ; SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Voids are present in the struture due to size and packing of ions although no molcules of solvent were found. 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^)+(0.0296P)^2^+0.6105P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.191(4) _refine_ls_number_reflns 10862 _refine_ls_number_parameters 392 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0407 _refine_ls_R_factor_gt 0.0309 _refine_ls_wR_factor_ref 0.0650 _refine_ls_wR_factor_gt 0.0606 _refine_ls_goodness_of_fit_ref 0.846 _refine_ls_restrained_S_all 0.846 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6115(6) 0.3659(4) 0.08957(15) 0.0135(11) Uani 1 1 d . . . C2 C 0.6094(6) 0.4540(5) 0.10114(17) 0.0181(12) Uani 1 1 d . . . C3 C 0.6284(7) 0.5655(4) 0.10892(18) 0.0193(12) Uani 1 1 d . . . C4 C 0.7368(8) 0.6081(5) 0.07710(19) 0.0278(15) Uani 1 1 d . . . H4A H 0.6909 0.6025 0.0505 0.042 Uiso 1 1 calc R . . H4B H 0.8303 0.5691 0.0776 0.042 Uiso 1 1 calc R . . H4C H 0.7580 0.6798 0.0829 0.042 Uiso 1 1 calc R . . C5 C 0.4798(7) 0.6211(5) 0.1056(2) 0.0301(15) Uani 1 1 d . . . H5A H 0.4425 0.6162 0.0781 0.045 Uiso 1 1 calc R . . H5B H 0.4938 0.6929 0.1127 0.045 Uiso 1 1 calc R . . H5C H 0.4072 0.5901 0.1240 0.045 Uiso 1 1 calc R . . C6 C 0.6944(7) 0.5830(5) 0.15076(18) 0.0246(14) Uani 1 1 d . . . H6A H 0.7138 0.6558 0.1546 0.037 Uiso 1 1 calc R . . H6B H 0.7885 0.5450 0.1533 0.037 Uiso 1 1 calc R . . H6C H 0.6233 0.5592 0.1711 0.037 Uiso 1 1 calc R . . Au1 Au 0.62864(2) 0.226553(16) 0.064209(6) 0.01245(5) Uani 1 1 d . . . P1 P 0.64754(17) 0.06965(11) 0.03376(4) 0.0119(3) Uani 1 1 d . . . C7 C 0.5038(6) -0.0176(4) 0.05789(17) 0.0178(12) Uani 1 1 d . . . C8 C 0.4662(7) -0.1152(5) 0.03384(19) 0.0220(13) Uani 1 1 d . . . H8A H 0.5585 -0.1531 0.0284 0.033 Uiso 1 1 calc R . . H8B H 0.4186 -0.0964 0.0084 0.033 Uiso 1 1 calc R . . H8C H 0.3976 -0.1579 0.0495 0.033 Uiso 1 1 calc R . . C9 C 0.3578(6) 0.0439(5) 0.0642(2) 0.0214(12) Uani 1 1 d . . . H9A H 0.2867 0.0032 0.0798 0.032 Uiso 1 1 calc R . . H9B H 0.3137 0.0604 0.0380 0.032 Uiso 1 1 calc R . . H9C H 0.3805 0.1070 0.0786 0.032 Uiso 1 1 calc R . . C10 C 0.5579(7) -0.0489(5) 0.10015(17) 0.0206(13) Uani 1 1 d . . . H10A H 0.5854 0.0121 0.1154 0.031 Uiso 1 1 calc R . . H10B H 0.6452 -0.0937 0.0977 0.031 Uiso 1 1 calc R . . H10C H 0.4773 -0.0850 0.1141 0.031 Uiso 1 1 calc R . . C11 C 0.8424(6) 0.0161(4) 0.04101(17) 0.0148(12) Uani 1 1 d . . . C12 C 0.8560(7) -0.0985(4) 0.03381(19) 0.0206(13) Uani 1 1 d . . . H12A H 0.8173 -0.1150 0.0071 0.031 Uiso 1 1 calc R . . H12B H 0.7979 -0.1352 0.0541 0.031 Uiso 1 1 calc R . . H12C H 0.9614 -0.1187 0.0356 0.031 Uiso 1 1 calc R . . C13 C 0.8960(7) 0.0421(5) 0.08364(18) 0.0191(13) Uani 1 1 d . . . H13A H 0.8305 0.0089 0.1033 0.029 Uiso 1 1 calc R . . H13B H 0.8925 0.1161 0.0876 0.029 Uiso 1 1 calc R . . H13C H 0.9989 0.0180 0.0873 0.029 Uiso 1 1 calc R . . C14 C 0.9529(6) 0.0706(5) 0.01281(19) 0.0228(14) Uani 1 1 d . . . H14A H 1.0558 0.0540 0.0207 0.034 Uiso 1 1 calc R . . H14B H 0.9376 0.1444 0.0146 0.034 Uiso 1 1 calc R . . H14C H 0.9357 0.0480 -0.0148 0.034 Uiso 1 1 calc R . . C15 C 0.6071(6) 0.0860(5) -0.02187(16) 0.0171(12) Uani 1 1 d . . . C16 C 0.4395(7) 0.1097(5) -0.02695(19) 0.0214(14) Uani 1 1 d . . . H16A H 0.4204 0.1323 -0.0545 0.032 Uiso 1 1 calc R . . H16B H 0.4105 0.1638 -0.0082 0.032 Uiso 1 1 calc R . . H16C H 0.3807 0.0483 -0.0214 0.032 Uiso 1 1 calc R . . C17 C 0.6911(7) 0.1806(4) -0.03805(17) 0.0188(13) Uani 1 1 d . . . H17A H 0.6531 0.1977 -0.0648 0.028 Uiso 1 1 calc R . . H17B H 0.7984 0.1657 -0.0397 0.028 Uiso 1 1 calc R . . H17C H 0.6748 0.2383 -0.0199 0.028 Uiso 1 1 calc R . . C18 C 0.6456(7) -0.0068(5) -0.04753(17) 0.0204(13) Uani 1 1 d . . . H18A H 0.5924 -0.0666 -0.0372 0.031 Uiso 1 1 calc R . . H18B H 0.7537 -0.0191 -0.0465 0.031 Uiso 1 1 calc R . . H18C H 0.6152 0.0057 -0.0753 0.031 Uiso 1 1 calc R . . Au2 Au 0.47456(2) 0.352195(17) 0.144472(6) 0.01385(5) Uani 1 1 d . . . P2 P 0.32852(17) 0.31310(11) 0.19872(4) 0.0145(3) Uani 1 1 d . . . C19 C 0.2483(7) 0.1804(4) 0.19172(17) 0.0166(12) Uani 1 1 d . . . C20 C 0.1287(8) 0.1838(5) 0.15878(16) 0.0214(13) Uani 1 1 d . . . H20A H 0.0971 0.1143 0.1522 0.032 Uiso 1 1 calc R . . H20B H 0.1702 0.2164 0.1348 0.032 Uiso 1 1 calc R . . H20C H 0.0421 0.2229 0.1683 0.032 Uiso 1 1 calc R . . C21 C 0.3716(8) 0.1103(4) 0.17550(17) 0.0220(13) Uani 1 1 d . . . H21A H 0.4482 0.1003 0.1962 0.033 Uiso 1 1 calc R . . H21B H 0.4173 0.1415 0.1518 0.033 Uiso 1 1 calc R . . H21C H 0.3281 0.0443 0.1682 0.033 Uiso 1 1 calc R . . C22 C 0.1797(7) 0.1334(5) 0.22951(18) 0.0228(13) Uani 1 1 d . . . H22A H 0.1361 0.0669 0.2229 0.034 Uiso 1 1 calc R . . H22B H 0.1014 0.1785 0.2399 0.034 Uiso 1 1 calc R . . H22C H 0.2578 0.1246 0.2499 0.034 Uiso 1 1 calc R . . C23 C 0.1739(7) 0.4112(4) 0.20085(18) 0.0174(12) Uani 1 1 d . . . C24 C 0.1146(8) 0.4324(5) 0.15825(18) 0.0257(14) Uani 1 1 d . . . H24A H 0.0559 0.3739 0.1490 0.039 Uiso 1 1 calc R . . H24B H 0.1992 0.4436 0.1400 0.039 Uiso 1 1 calc R . . H24C H 0.0511 0.4933 0.1587 0.039 Uiso 1 1 calc R . . C25 C 0.2388(8) 0.5134(5) 0.2153(2) 0.0273(15) Uani 1 1 d . . . H25A H 0.1635 0.5671 0.2121 0.041 Uiso 1 1 calc R . . H25B H 0.3277 0.5304 0.1995 0.041 Uiso 1 1 calc R . . H25C H 0.2665 0.5079 0.2437 0.041 Uiso 1 1 calc R . . C26 C 0.0401(8) 0.3824(5) 0.2279(2) 0.0302(16) Uani 1 1 d . . . H26A H -0.0326 0.4383 0.2281 0.045 Uiso 1 1 calc R . . H26B H 0.0757 0.3700 0.2553 0.045 Uiso 1 1 calc R . . H26C H -0.0076 0.3206 0.2175 0.045 Uiso 1 1 calc R . . C27 C 0.4497(7) 0.3187(5) 0.24558(17) 0.0191(13) Uani 1 1 d . . . C28 C 0.5594(8) 0.4081(5) 0.24254(19) 0.0263(15) Uani 1 1 d . . . H28A H 0.5033 0.4722 0.2416 0.039 Uiso 1 1 calc R . . H28B H 0.6193 0.4012 0.2181 0.039 Uiso 1 1 calc R . . H28C H 0.6257 0.4081 0.2660 0.039 Uiso 1 1 calc R . . C29 C 0.5490(7) 0.2216(5) 0.24781(18) 0.0234(13) Uani 1 1 d . . . H29A H 0.5965 0.2099 0.2217 0.035 Uiso 1 1 calc R . . H29B H 0.4867 0.1628 0.2548 0.035 Uiso 1 1 calc R . . H29C H 0.6265 0.2310 0.2683 0.035 Uiso 1 1 calc R . . C30 C 0.3604(8) 0.3263(5) 0.28495(17) 0.0262(14) Uani 1 1 d . . . H30A H 0.4294 0.3232 0.3078 0.039 Uiso 1 1 calc R . . H30B H 0.2893 0.2696 0.2866 0.039 Uiso 1 1 calc R . . H30C H 0.3056 0.3910 0.2856 0.039 Uiso 1 1 calc R . . Sb1 Sb 0.08697(4) 0.79164(3) 0.146122(12) 0.01473(8) Uani 1 1 d . . . F1 F 0.0945(4) 0.6641(3) 0.12176(12) 0.0312(9) Uani 1 1 d . . . F2 F 0.2867(4) 0.7795(4) 0.16275(12) 0.0388(10) Uani 1 1 d . . . F3 F 0.1520(4) 0.8512(3) 0.09816(11) 0.0301(9) Uani 1 1 d . . . F4 F -0.1128(4) 0.8077(3) 0.13002(11) 0.0278(9) Uani 1 1 d . . . F5 F 0.0226(5) 0.7301(3) 0.19378(10) 0.0357(10) Uani 1 1 d . . . F6 F 0.0787(5) 0.9199(3) 0.17052(13) 0.0394(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.017(3) 0.012(3) 0.012(2) -0.003(2) 0.005(2) 0.002(2) C2 0.013(3) 0.022(3) 0.020(3) 0.003(2) 0.000(2) 0.000(2) C3 0.022(3) 0.009(3) 0.027(3) -0.002(2) 0.002(3) 0.000(3) C4 0.041(4) 0.013(3) 0.029(3) -0.003(3) 0.014(3) -0.010(3) C5 0.029(4) 0.014(3) 0.048(4) -0.001(3) -0.001(3) 0.006(3) C6 0.032(3) 0.019(3) 0.023(3) -0.003(3) -0.007(3) -0.006(3) Au1 0.01476(9) 0.00879(9) 0.01380(9) -0.00117(8) 0.00090(8) -0.00079(9) P1 0.0141(7) 0.0091(7) 0.0123(6) -0.0004(5) -0.0011(5) 0.0000(6) C7 0.021(3) 0.015(3) 0.017(3) -0.002(2) 0.004(2) -0.002(2) C8 0.026(3) 0.014(3) 0.026(3) -0.003(2) -0.003(3) -0.010(3) C9 0.015(3) 0.023(3) 0.027(3) 0.002(3) 0.006(3) 0.000(3) C10 0.026(3) 0.022(3) 0.013(3) 0.002(2) 0.002(2) 0.002(3) C11 0.016(3) 0.010(3) 0.018(3) -0.001(2) -0.004(2) 0.003(2) C12 0.021(3) 0.015(3) 0.026(3) 0.000(2) 0.003(3) 0.007(3) C13 0.017(3) 0.015(3) 0.026(3) -0.003(2) -0.008(2) 0.001(2) C14 0.012(3) 0.023(3) 0.034(3) 0.002(3) 0.002(3) -0.002(3) C15 0.020(3) 0.016(3) 0.015(3) -0.001(2) -0.006(2) 0.003(3) C16 0.021(3) 0.021(3) 0.023(3) 0.000(2) -0.003(2) 0.000(3) C17 0.021(3) 0.016(3) 0.019(3) 0.003(2) 0.001(2) -0.001(3) C18 0.028(3) 0.020(3) 0.013(3) -0.002(2) -0.002(2) 0.001(3) Au2 0.01721(10) 0.01131(10) 0.01303(9) 0.00035(8) 0.00135(8) -0.00112(9) P2 0.0209(8) 0.0100(7) 0.0125(6) 0.0012(5) 0.0002(5) -0.0001(6) C19 0.025(3) 0.009(3) 0.016(3) 0.001(2) -0.002(2) -0.002(2) C20 0.032(3) 0.016(3) 0.016(3) -0.001(2) -0.002(3) -0.007(3) C21 0.037(4) 0.008(3) 0.020(3) -0.006(2) 0.001(3) 0.002(3) C22 0.037(4) 0.014(3) 0.018(3) 0.002(2) 0.009(3) 0.000(3) C23 0.022(3) 0.010(3) 0.021(3) 0.002(2) 0.002(2) 0.003(2) C24 0.028(4) 0.026(4) 0.024(3) 0.009(3) 0.000(3) 0.008(3) C25 0.035(4) 0.016(3) 0.031(4) 0.003(3) 0.010(3) 0.004(3) C26 0.036(4) 0.022(3) 0.032(4) 0.006(3) 0.017(3) 0.010(3) C27 0.031(3) 0.014(3) 0.012(3) -0.004(2) -0.005(2) -0.002(3) C28 0.039(4) 0.015(3) 0.025(3) -0.001(2) -0.010(3) -0.004(3) C29 0.026(3) 0.021(3) 0.024(3) 0.005(3) -0.005(2) -0.001(3) C30 0.043(4) 0.020(3) 0.015(3) -0.002(2) -0.002(3) -0.003(3) Sb1 0.01754(18) 0.01161(18) 0.01504(16) 0.00100(15) 0.00023(14) 0.00011(14) F1 0.042(2) 0.0139(19) 0.038(2) -0.0069(16) 0.0044(18) 0.0028(18) F2 0.0205(19) 0.055(3) 0.041(2) -0.002(2) -0.0137(16) 0.006(2) F3 0.031(2) 0.035(2) 0.0245(19) 0.0155(17) 0.0039(16) -0.0048(19) F4 0.0190(18) 0.026(2) 0.038(2) 0.0047(16) -0.0011(16) -0.0018(17) F5 0.053(2) 0.031(2) 0.0224(18) 0.0138(18) 0.0131(18) 0.011(2) F6 0.049(3) 0.022(2) 0.047(3) -0.0162(19) -0.001(2) -0.005(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 C1 C2 1.219(8) . ? C1 Au1 2.021(5) . ? C1 Au2 2.209(5) . ? C2 C3 1.497(8) . ? C2 Au2 2.307(6) . ? C3 C5 1.519(9) . ? C3 C6 1.532(8) . ? C3 C4 1.541(8) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? Au1 P1 2.3022(14) . ? P1 C11 1.892(6) . ? P1 C7 1.899(6) . ? P1 C15 1.902(6) . ? C7 C10 1.545(8) . ? C7 C9 1.548(8) . ? C7 C8 1.548(8) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.527(8) . ? C11 C13 1.538(8) . ? C11 C14 1.539(8) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C18 1.528(8) . ? C15 C16 1.538(8) . ? C15 C17 1.547(8) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? Au2 P2 2.2881(15) . ? P2 C23 1.889(6) . ? P2 C19 1.898(6) . ? P2 C27 1.902(6) . ? C19 C22 1.531(8) . ? C19 C21 1.533(8) . ? C19 C20 1.533(8) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C26 1.543(8) . ? C23 C24 1.541(8) . ? C23 C25 1.540(9) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.531(9) . ? C27 C30 1.539(8) . ? C27 C29 1.554(9) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? Sb1 F1 1.862(4) . ? Sb1 F6 1.871(4) . ? Sb1 F3 1.872(3) . ? Sb1 F5 1.873(3) . ? Sb1 F2 1.874(3) . ? Sb1 F4 1.875(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 Au1 172.8(5) . . ? C2 C1 Au2 78.8(4) . . ? Au1 C1 Au2 108.4(2) . . ? C1 C2 C3 168.8(6) . . ? C1 C2 Au2 69.9(4) . . ? C3 C2 Au2 121.2(4) . . ? C2 C3 C5 111.0(5) . . ? C2 C3 C6 110.4(5) . . ? C5 C3 C6 109.3(5) . . ? C2 C3 C4 107.9(5) . . ? C5 C3 C4 109.0(5) . . ? C6 C3 C4 109.3(5) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C3 C6 H6A 109.5 . . ? C3 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C3 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C1 Au1 P1 178.57(15) . . ? C11 P1 C7 110.1(3) . . ? C11 P1 C15 109.9(3) . . ? C7 P1 C15 110.7(3) . . ? C11 P1 Au1 110.09(18) . . ? C7 P1 Au1 107.65(18) . . ? C15 P1 Au1 108.37(19) . . ? C10 C7 C9 106.2(5) . . ? C10 C7 C8 108.7(5) . . ? C9 C7 C8 108.6(5) . . ? C10 C7 P1 109.6(4) . . ? C9 C7 P1 108.2(4) . . ? C8 C7 P1 115.2(4) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C13 109.8(5) . . ? C12 C11 C14 108.1(5) . . ? C13 C11 C14 105.2(5) . . ? C12 C11 P1 114.7(4) . . ? C13 C11 P1 108.7(4) . . ? C14 C11 P1 109.8(4) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C18 C15 C16 108.6(5) . . ? C18 C15 C17 109.6(5) . . ? C16 C15 C17 105.7(5) . . ? C18 C15 P1 114.4(4) . . ? C16 C15 P1 108.4(4) . . ? C17 C15 P1 109.8(4) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C1 Au2 P2 171.47(15) . . ? C1 Au2 C2 31.2(2) . . ? P2 Au2 C2 157.28(16) . . ? C23 P2 C19 110.7(3) . . ? C23 P2 C27 111.0(3) . . ? C19 P2 C27 110.6(3) . . ? C23 P2 Au2 107.07(19) . . ? C19 P2 Au2 108.89(19) . . ? C27 P2 Au2 108.4(2) . . ? C22 C19 C21 109.6(5) . . ? C22 C19 C20 108.8(5) . . ? C21 C19 C20 105.4(5) . . ? C22 C19 P2 114.8(4) . . ? C21 C19 P2 108.8(4) . . ? C20 C19 P2 108.9(4) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C26 C23 C24 108.5(5) . . ? C26 C23 C25 108.8(5) . . ? C24 C23 C25 105.1(5) . . ? C26 C23 P2 114.9(4) . . ? C24 C23 P2 109.8(4) . . ? C25 C23 P2 109.3(4) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 C30 109.8(5) . . ? C28 C27 C29 105.5(5) . . ? C30 C27 C29 107.9(5) . . ? C28 C27 P2 109.8(4) . . ? C30 C27 P2 114.1(5) . . ? C29 C27 P2 109.4(4) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? F1 Sb1 F6 179.8(2) . . ? F1 Sb1 F3 89.54(18) . . ? F6 Sb1 F3 90.45(19) . . ? F1 Sb1 F5 89.60(18) . . ? F6 Sb1 F5 90.41(19) . . ? F3 Sb1 F5 179.12(19) . . ? F1 Sb1 F2 91.06(19) . . ? F6 Sb1 F2 89.2(2) . . ? F3 Sb1 F2 89.60(18) . . ? F5 Sb1 F2 90.26(19) . . ? F1 Sb1 F4 90.61(17) . . ? F6 Sb1 F4 89.18(18) . . ? F3 Sb1 F4 90.20(16) . . ? F5 Sb1 F4 89.97(17) . . ? F2 Sb1 F4 178.32(19) . . ? 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 Au2 C1 C2 C3 172(3) . . . . ? C1 C2 C3 C5 122(3) . . . . ? Au2 C2 C3 C5 -66.6(6) . . . . ? C1 C2 C3 C6 -117(3) . . . . ? Au2 C2 C3 C6 54.8(6) . . . . ? C1 C2 C3 C4 2(3) . . . . ? Au2 C2 C3 C4 174.1(4) . . . . ? C11 P1 C7 C10 45.7(5) . . . . ? C15 P1 C7 C10 167.4(4) . . . . ? Au1 P1 C7 C10 -74.3(4) . . . . ? C11 P1 C7 C9 161.1(4) . . . . ? C15 P1 C7 C9 -77.2(4) . . . . ? Au1 P1 C7 C9 41.1(4) . . . . ? C11 P1 C7 C8 -77.2(5) . . . . ? C15 P1 C7 C8 44.5(5) . . . . ? Au1 P1 C7 C8 162.8(4) . . . . ? C7 P1 C11 C12 43.6(5) . . . . ? C15 P1 C11 C12 -78.5(5) . . . . ? Au1 P1 C11 C12 162.2(4) . . . . ? C7 P1 C11 C13 -79.8(4) . . . . ? C15 P1 C11 C13 158.0(4) . . . . ? Au1 P1 C11 C13 38.7(4) . . . . ? C7 P1 C11 C14 165.6(4) . . . . ? C15 P1 C11 C14 43.5(5) . . . . ? Au1 P1 C11 C14 -75.9(4) . . . . ? C11 P1 C15 C18 48.0(5) . . . . ? C7 P1 C15 C18 -73.8(5) . . . . ? Au1 P1 C15 C18 168.4(4) . . . . ? C11 P1 C15 C16 169.3(4) . . . . ? C7 P1 C15 C16 47.5(5) . . . . ? Au1 P1 C15 C16 -70.3(4) . . . . ? C11 P1 C15 C17 -75.7(4) . . . . ? C7 P1 C15 C17 162.5(4) . . . . ? Au1 P1 C15 C17 44.7(4) . . . . ? Au1 C1 Au2 C2 -179.2(5) . . . . ? C3 C2 Au2 C1 -178.3(7) . . . . ? C1 C2 Au2 P2 -178.5(3) . . . . ? C3 C2 Au2 P2 3.2(8) . . . . ? C2 Au2 P2 C23 45.2(4) . . . . ? C2 Au2 P2 C19 164.9(4) . . . . ? C2 Au2 P2 C27 -74.7(4) . . . . ? C23 P2 C19 C22 -76.6(5) . . . . ? C27 P2 C19 C22 46.9(5) . . . . ? Au2 P2 C19 C22 166.0(4) . . . . ? C23 P2 C19 C21 160.2(4) . . . . ? C27 P2 C19 C21 -76.3(4) . . . . ? Au2 P2 C19 C21 42.7(4) . . . . ? C23 P2 C19 C20 45.7(5) . . . . ? C27 P2 C19 C20 169.2(4) . . . . ? Au2 P2 C19 C20 -71.7(4) . . . . ? C19 P2 C23 C26 45.5(5) . . . . ? C27 P2 C23 C26 -77.7(5) . . . . ? Au2 P2 C23 C26 164.1(4) . . . . ? C19 P2 C23 C24 -77.0(5) . . . . ? C27 P2 C23 C24 159.7(4) . . . . ? Au2 P2 C23 C24 41.5(5) . . . . ? C19 P2 C23 C25 168.1(4) . . . . ? C27 P2 C23 C25 44.9(5) . . . . ? Au2 P2 C23 C25 -73.3(4) . . . . ? C23 P2 C27 C28 -78.6(5) . . . . ? C19 P2 C27 C28 158.1(4) . . . . ? Au2 P2 C27 C28 38.8(5) . . . . ? C23 P2 C27 C30 45.1(5) . . . . ? C19 P2 C27 C30 -78.2(5) . . . . ? Au2 P2 C27 C30 162.5(4) . . . . ? C23 P2 C27 C29 166.1(4) . . . . ? C19 P2 C27 C29 42.8(5) . . . . ? Au2 P2 C27 C29 -76.5(4) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 29.69 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.838 _refine_diff_density_min -0.811 _refine_diff_density_rms 0.180 #===END data_5a _database_code_depnum_ccdc_archive 'CCDC 755019' #TrackingRef 'gold-alkynes-merged.cif' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C42 H90 Au3 P3, 2(F6 Sb), C H2 Cl2' _chemical_formula_sum 'C43 H92 Au3 Cl2 F12 P3 Sb2' _chemical_formula_weight 1835.38 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.8426(3) _cell_length_b 19.7153(6) _cell_length_c 24.2222(6) _cell_angle_alpha 90.00 _cell_angle_beta 98.093(2) _cell_angle_gamma 90.00 _cell_volume 6071.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9912 _cell_measurement_theta_min 2.675 _cell_measurement_theta_max 29.587 _exptl_crystal_description fragment _exptl_crystal_colour colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 2.008 _exptl_crystal_density_method none _exptl_crystal_F_000 3504 _exptl_absorpt_coefficient_mu 8.333 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.457 _exptl_absorpt_correction_T_max 0.659 _exptl_absorpt_process_details 'SADABS 2007/2 (Sheldrick, G.M., 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.366 _diffrn_detector_type 'Bruker-AXS SMART APEX' _diffrn_measurement_details 'frames, 0.3\% width' _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker-AXS Kappa' _diffrn_measurement_method '\w & \f scans' _diffrn_measurement_specimen_support ; glass fibre ; _diffrn_radiation_collimation '0.5 mm double pinhole' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe X-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71074 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 40 _diffrn_source_power 2 _diffrn_source_size '0.4 x 8 mm fine focus' _diffrn_source_target Mo _diffrn_source_type 'Bruker-AXS KFF Mo 2K 90\% Ceramic' _diffrn_source_voltage 50 _diffrn_reflns_number 82838 _diffrn_reflns_av_R_equivalents 0.0447 _diffrn_reflns_av_sigmaI/netI 0.0370 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.34 _diffrn_reflns_theta_max 29.59 _reflns_number_total 16995 _reflns_number_gt 13868 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex II (Bruker-AXS, 2007)' _computing_cell_refinement 'Apex II (Bruker-AXS, 2007)' _computing_data_reduction ; SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0657P)^2^+10.1210P] 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 16995 _refine_ls_number_parameters 616 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0493 _refine_ls_R_factor_gt 0.0331 _refine_ls_wR_factor_ref 0.1187 _refine_ls_wR_factor_gt 0.0955 _refine_ls_goodness_of_fit_ref 1.139 _refine_ls_restrained_S_all 1.139 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.7314(5) 0.2343(3) 0.1162(2) 0.0170(11) Uani 1 1 d . . . C2 C 0.8176(5) 0.2200(3) 0.1445(2) 0.0180(11) Uani 1 1 d . . . C3 C 0.9114(5) 0.1857(3) 0.1734(3) 0.0217(12) Uani 1 1 d . . . C4 C 0.8746(6) 0.1298(4) 0.2112(3) 0.0284(14) Uani 1 1 d . . . H4A H 0.8382 0.1507 0.2398 0.043 Uiso 1 1 calc R . . H4B H 0.9357 0.1044 0.2292 0.043 Uiso 1 1 calc R . . H4C H 0.8265 0.0988 0.1885 0.043 Uiso 1 1 calc R . . C5 C 0.9856(6) 0.2359(4) 0.2093(3) 0.0318(16) Uani 1 1 d . . . H5A H 1.0013 0.2744 0.1863 0.048 Uiso 1 1 calc R . . H5B H 1.0512 0.2127 0.2240 0.048 Uiso 1 1 calc R . . H5C H 0.9513 0.2524 0.2404 0.048 Uiso 1 1 calc R . . C6 C 0.9687(6) 0.1542(4) 0.1271(3) 0.0304(15) Uani 1 1 d . . . H6A H 0.9191 0.1265 0.1022 0.046 Uiso 1 1 calc R . . H6B H 1.0270 0.1258 0.1443 0.046 Uiso 1 1 calc R . . H6C H 0.9962 0.1906 0.1057 0.046 Uiso 1 1 calc R . . Au1 Au 0.793435(17) 0.336780(11) 0.138092(9) 0.01510(6) Uani 1 1 d . . . P1 P 0.82077(13) 0.45064(8) 0.14861(6) 0.0183(3) Uani 1 1 d . . . C7 C 0.6992(6) 0.4949(3) 0.1120(3) 0.0279(14) Uani 1 1 d . . . C8 C 0.8417(6) 0.4714(3) 0.2263(3) 0.0267(14) Uani 1 1 d . . . C9 C 0.9411(6) 0.4742(4) 0.1157(3) 0.0321(16) Uani 1 1 d . . . C10 C 0.6985(7) 0.4913(4) 0.0479(3) 0.0395(19) Uani 1 1 d . . . H10A H 0.7133 0.4447 0.0372 0.059 Uiso 1 1 calc R . . H10B H 0.7524 0.5218 0.0372 0.059 Uiso 1 1 calc R . . H10C H 0.6293 0.5051 0.0290 0.059 Uiso 1 1 calc R . . C11 C 0.5997(6) 0.4560(4) 0.1236(4) 0.0357(17) Uani 1 1 d . . . H11A H 0.5975 0.4547 0.1639 0.054 Uiso 1 1 calc R . . H11B H 0.6018 0.4095 0.1094 0.054 Uiso 1 1 calc R . . H11C H 0.5368 0.4790 0.1050 0.054 Uiso 1 1 calc R . . C12 C 0.6902(7) 0.5701(4) 0.1288(3) 0.0355(17) Uani 1 1 d . . . H12A H 0.6266 0.5899 0.1078 0.053 Uiso 1 1 calc R . . H12B H 0.7521 0.5950 0.1204 0.053 Uiso 1 1 calc R . . H12C H 0.6861 0.5731 0.1688 0.053 Uiso 1 1 calc R . . C13 C 0.7348(7) 0.4637(4) 0.2473(3) 0.0372(18) Uani 1 1 d . . . H13A H 0.7448 0.4662 0.2881 0.056 Uiso 1 1 calc R . . H13B H 0.7039 0.4197 0.2354 0.056 Uiso 1 1 calc R . . H13C H 0.6877 0.5002 0.2319 0.056 Uiso 1 1 calc R . . C14 C 0.8876(7) 0.5413(4) 0.2407(3) 0.0368(18) Uani 1 1 d . . . H14A H 0.8987 0.5470 0.2813 0.055 Uiso 1 1 calc R . . H14B H 0.8386 0.5760 0.2238 0.055 Uiso 1 1 calc R . . H14C H 0.9549 0.5458 0.2264 0.055 Uiso 1 1 calc R . . C15 C 0.9154(6) 0.4177(4) 0.2577(3) 0.0323(16) Uani 1 1 d . . . H15A H 0.9837 0.4189 0.2441 0.049 Uiso 1 1 calc R . . H15B H 0.8841 0.3726 0.2513 0.049 Uiso 1 1 calc R . . H15C H 0.9251 0.4278 0.2978 0.049 Uiso 1 1 calc R . . C16 C 0.9518(7) 0.5517(4) 0.1056(4) 0.043(2) Uani 1 1 d . . . H16A H 0.9619 0.5755 0.1414 0.064 Uiso 1 1 calc R . . H16B H 0.8879 0.5684 0.0828 0.064 Uiso 1 1 calc R . . H16C H 1.0125 0.5600 0.0861 0.064 Uiso 1 1 calc R . . C17 C 1.0391(6) 0.4489(5) 0.1525(4) 0.044(2) Uani 1 1 d . . . H17A H 1.0324 0.4001 0.1590 0.066 Uiso 1 1 calc R . . H17B H 1.0471 0.4730 0.1882 0.066 Uiso 1 1 calc R . . H17C H 1.1009 0.4571 0.1339 0.066 Uiso 1 1 calc R . . C18 C 0.9396(7) 0.4361(4) 0.0599(3) 0.0369(18) Uani 1 1 d . . . H18A H 1.0083 0.4407 0.0470 0.055 Uiso 1 1 calc R . . H18B H 0.8850 0.4555 0.0320 0.055 Uiso 1 1 calc R . . H18C H 0.9247 0.3880 0.0653 0.055 Uiso 1 1 calc R . . Au2 Au 0.730920(19) 0.237709(12) 0.028798(9) 0.01944(6) Uani 1 1 d . . . P2 P 0.73742(13) 0.23865(9) -0.06485(7) 0.0224(3) Uani 1 1 d . . . C19 C 0.6681(6) 0.3199(4) -0.0937(3) 0.0325(16) Uani 1 1 d . . . C20 C 0.8782(6) 0.2384(4) -0.0780(3) 0.0326(17) Uani 1 1 d . . . C21 C 0.6658(7) 0.1614(4) -0.0955(3) 0.0360(18) Uani 1 1 d . . . C22 C 0.6340(7) 0.3185(5) -0.1562(3) 0.0382(18) Uani 1 1 d . . . H22A H 0.5823 0.2822 -0.1655 0.057 Uiso 1 1 calc R . . H22B H 0.6953 0.3101 -0.1752 0.057 Uiso 1 1 calc R . . H22C H 0.6024 0.3622 -0.1684 0.057 Uiso 1 1 calc R . . C23 C 0.5723(7) 0.3334(5) -0.0640(4) 0.046(2) Uani 1 1 d . . . H23A H 0.5434 0.3783 -0.0746 0.069 Uiso 1 1 calc R . . H23B H 0.5936 0.3318 -0.0236 0.069 Uiso 1 1 calc R . . H23C H 0.5186 0.2988 -0.0749 0.069 Uiso 1 1 calc R . . C24 C 0.7413(7) 0.3811(5) -0.0782(3) 0.045(2) Uani 1 1 d . . . H24A H 0.8011 0.3788 -0.0992 0.067 Uiso 1 1 calc R . . H24B H 0.7671 0.3800 -0.0382 0.067 Uiso 1 1 calc R . . H24C H 0.7023 0.4232 -0.0874 0.067 Uiso 1 1 calc R . . C25 C 0.8895(7) 0.2614(5) -0.1381(3) 0.047(2) Uani 1 1 d . . . H25A H 0.9640 0.2616 -0.1428 0.071 Uiso 1 1 calc R . . H25B H 0.8606 0.3071 -0.1444 0.071 Uiso 1 1 calc R . . H25C H 0.8511 0.2299 -0.1649 0.071 Uiso 1 1 calc R . . C26 C 0.9428(6) 0.2879(5) -0.0378(3) 0.045(2) Uani 1 1 d . . . H26A H 0.9377 0.2748 0.0008 0.067 Uiso 1 1 calc R . . H26B H 0.9154 0.3340 -0.0446 0.067 Uiso 1 1 calc R . . H26C H 1.0166 0.2865 -0.0439 0.067 Uiso 1 1 calc R . . C27 C 0.9256(7) 0.1684(5) -0.0662(4) 0.049(2) Uani 1 1 d . . . H27A H 0.9995 0.1689 -0.0724 0.074 Uiso 1 1 calc R . . H27B H 0.8867 0.1353 -0.0913 0.074 Uiso 1 1 calc R . . H27C H 0.9214 0.1559 -0.0275 0.074 Uiso 1 1 calc R . . C28 C 0.6766(9) 0.1460(5) -0.1556(3) 0.050(2) Uani 1 1 d . . . H28A H 0.6328 0.1068 -0.1682 0.075 Uiso 1 1 calc R . . H28B H 0.7503 0.1359 -0.1586 0.075 Uiso 1 1 calc R . . H28C H 0.6538 0.1854 -0.1788 0.075 Uiso 1 1 calc R . . C29 C 0.5483(7) 0.1728(5) -0.0936(4) 0.051(2) Uani 1 1 d . . . H29A H 0.5231 0.2103 -0.1186 0.077 Uiso 1 1 calc R . . H29B H 0.5374 0.1840 -0.0555 0.077 Uiso 1 1 calc R . . H29C H 0.5093 0.1314 -0.1057 0.077 Uiso 1 1 calc R . . C30 C 0.7000(10) 0.0997(5) -0.0586(4) 0.065(3) Uani 1 1 d . . . H30A H 0.6582 0.0601 -0.0724 0.097 Uiso 1 1 calc R . . H30B H 0.6890 0.1093 -0.0201 0.097 Uiso 1 1 calc R . . H30C H 0.7747 0.0904 -0.0596 0.097 Uiso 1 1 calc R . . Au3 Au 0.570136(17) 0.239537(12) 0.105455(9) 0.01600(6) Uani 1 1 d . . . P3 P 0.39252(12) 0.23292(8) 0.10832(6) 0.0178(3) Uani 1 1 d . . . C31 C 0.3483(5) 0.1469(4) 0.0784(3) 0.0266(14) Uani 1 1 d . . . C32 C 0.3172(5) 0.3031(4) 0.0671(3) 0.0239(13) Uani 1 1 d . . . C33 C 0.3775(6) 0.2400(3) 0.1844(2) 0.0231(13) Uani 1 1 d . . . C34 C 0.3426(7) 0.1487(5) 0.0147(3) 0.042(2) Uani 1 1 d . . . H34A H 0.3293 0.1029 -0.0003 0.063 Uiso 1 1 calc R . . H34B H 0.4094 0.1655 0.0049 0.063 Uiso 1 1 calc R . . H34C H 0.2854 0.1789 -0.0011 0.063 Uiso 1 1 calc R . . C35 C 0.2429(6) 0.1221(4) 0.0933(3) 0.0324(16) Uani 1 1 d . . . H35A H 0.1886 0.1561 0.0819 0.049 Uiso 1 1 calc R . . H35B H 0.2490 0.1149 0.1337 0.049 Uiso 1 1 calc R . . H35C H 0.2238 0.0793 0.0739 0.049 Uiso 1 1 calc R . . C36 C 0.4341(6) 0.0927(4) 0.0994(4) 0.0387(18) Uani 1 1 d . . . H36A H 0.4433 0.0908 0.1403 0.058 Uiso 1 1 calc R . . H36B H 0.5009 0.1052 0.0870 0.058 Uiso 1 1 calc R . . H36C H 0.4117 0.0481 0.0842 0.058 Uiso 1 1 calc R . . C37 C 0.3651(6) 0.3148(4) 0.0132(3) 0.0326(16) Uani 1 1 d . . . H37A H 0.3293 0.3529 -0.0075 0.049 Uiso 1 1 calc R . . H37B H 0.3562 0.2737 -0.0099 0.049 Uiso 1 1 calc R . . H37C H 0.4401 0.3251 0.0225 0.049 Uiso 1 1 calc R . . C38 C 0.2001(6) 0.2890(4) 0.0532(3) 0.0342(16) Uani 1 1 d . . . H38A H 0.1703 0.2811 0.0877 0.051 Uiso 1 1 calc R . . H38B H 0.1893 0.2487 0.0293 0.051 Uiso 1 1 calc R . . H38C H 0.1653 0.3281 0.0335 0.051 Uiso 1 1 calc R . . C39 C 0.3318(6) 0.3698(4) 0.0984(3) 0.0328(16) Uani 1 1 d . . . H39A H 0.3003 0.4066 0.0745 0.049 Uiso 1 1 calc R . . H39B H 0.4071 0.3786 0.1090 0.049 Uiso 1 1 calc R . . H39C H 0.2976 0.3672 0.1320 0.049 Uiso 1 1 calc R . . C40 C 0.2641(5) 0.2511(4) 0.1948(3) 0.0256(14) Uani 1 1 d . . . H40A H 0.2609 0.2494 0.2349 0.038 Uiso 1 1 calc R . . H40B H 0.2193 0.2154 0.1760 0.038 Uiso 1 1 calc R . . H40C H 0.2396 0.2954 0.1801 0.038 Uiso 1 1 calc R . . C41 C 0.4477(5) 0.2967(4) 0.2109(3) 0.0247(13) Uani 1 1 d . . . H41A H 0.4211 0.3404 0.1957 0.037 Uiso 1 1 calc R . . H41B H 0.5196 0.2898 0.2027 0.037 Uiso 1 1 calc R . . H41C H 0.4478 0.2963 0.2514 0.037 Uiso 1 1 calc R . . C42 C 0.4200(6) 0.1740(4) 0.2139(3) 0.0314(16) Uani 1 1 d . . . H42A H 0.4298 0.1809 0.2544 0.047 Uiso 1 1 calc R . . H42B H 0.4875 0.1622 0.2019 0.047 Uiso 1 1 calc R . . H42C H 0.3695 0.1372 0.2040 0.047 Uiso 1 1 calc R . . Sb1 Sb 0.18702(4) 0.00512(2) 0.245611(19) 0.02858(11) Uani 1 1 d . . . F1 F 0.2600(7) 0.0370(4) 0.3120(3) 0.115(4) Uani 1 1 d . . . F2 F 0.2261(5) -0.0831(3) 0.2667(2) 0.0617(17) Uani 1 1 d . . . F3 F 0.3096(4) 0.0124(2) 0.2131(3) 0.0590(16) Uani 1 1 d . . . F4 F 0.1169(5) -0.0245(3) 0.1778(3) 0.081(2) Uani 1 1 d . . . F5 F 0.1509(4) 0.0943(2) 0.2256(2) 0.0410(11) Uani 1 1 d . . . F6 F 0.0650(6) -0.0003(4) 0.2784(4) 0.112(3) Uani 1 1 d . . . Sb2 Sb 0.72166(3) 0.27184(2) 0.337686(17) 0.02053(9) Uani 1 1 d . . . F7 F 0.7445(4) 0.2872(2) 0.26445(18) 0.0442(12) Uani 1 1 d . . . F8 F 0.8050(4) 0.3465(2) 0.36391(19) 0.0385(10) Uani 1 1 d . . . F9 F 0.8409(4) 0.2177(2) 0.3500(3) 0.0580(16) Uani 1 1 d . . . F10 F 0.6960(5) 0.2543(3) 0.41084(19) 0.0585(16) Uani 1 1 d . . . F11 F 0.6065(3) 0.3301(2) 0.32683(19) 0.0383(10) Uani 1 1 d . . . F12 F 0.6366(3) 0.1980(2) 0.31378(19) 0.0372(10) Uani 1 1 d . . . Cl1 Cl 0.7788(2) 0.51999(13) 0.40808(9) 0.0535(6) Uani 1 1 d . . . Cl2 Cl 0.5972(2) 0.48380(13) 0.46118(10) 0.0602(7) Uani 1 1 d . . . C43 C 0.6631(9) 0.4728(5) 0.4037(4) 0.052(2) Uani 1 1 d . . . H43A H 0.6159 0.4862 0.3695 0.063 Uiso 1 1 calc R . . H43B H 0.6802 0.4241 0.4003 0.063 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.016(3) 0.016(3) 0.019(3) -0.002(2) 0.003(2) -0.005(2) C2 0.017(3) 0.016(3) 0.024(3) -0.001(2) 0.012(2) 0.001(2) C3 0.017(3) 0.020(3) 0.028(3) 0.006(2) 0.001(2) 0.005(2) C4 0.030(4) 0.024(3) 0.031(3) 0.007(3) 0.004(3) 0.001(3) C5 0.027(4) 0.025(4) 0.040(4) 0.000(3) -0.007(3) 0.004(3) C6 0.022(3) 0.035(4) 0.036(4) 0.007(3) 0.009(3) 0.009(3) Au1 0.01654(11) 0.01206(10) 0.01687(10) -0.00048(7) 0.00289(7) -0.00133(8) P1 0.0213(8) 0.0140(7) 0.0195(7) -0.0005(5) 0.0020(6) -0.0019(6) C7 0.031(4) 0.023(3) 0.029(3) 0.003(3) -0.001(3) 0.004(3) C8 0.036(4) 0.020(3) 0.023(3) -0.003(2) 0.001(3) -0.001(3) C9 0.028(4) 0.030(4) 0.041(4) 0.000(3) 0.013(3) -0.012(3) C10 0.052(5) 0.038(4) 0.024(3) -0.004(3) -0.008(3) 0.004(4) C11 0.023(4) 0.030(4) 0.052(4) -0.001(3) -0.002(3) 0.005(3) C12 0.046(5) 0.022(3) 0.036(4) -0.004(3) -0.001(3) 0.009(3) C13 0.057(5) 0.027(4) 0.031(4) -0.006(3) 0.020(4) -0.004(4) C14 0.055(5) 0.024(4) 0.028(3) -0.004(3) -0.005(3) -0.008(3) C15 0.042(4) 0.027(4) 0.025(3) -0.001(3) -0.006(3) 0.005(3) C16 0.047(5) 0.034(4) 0.052(5) -0.004(4) 0.019(4) -0.022(4) C17 0.026(4) 0.047(5) 0.061(5) -0.006(4) 0.007(4) -0.010(4) C18 0.044(5) 0.032(4) 0.039(4) -0.005(3) 0.019(4) -0.007(3) Au2 0.02139(12) 0.02320(12) 0.01493(10) -0.00124(8) 0.00675(8) -0.00243(9) P2 0.0151(8) 0.0371(10) 0.0154(7) -0.0032(6) 0.0037(6) -0.0008(7) C19 0.026(4) 0.048(5) 0.024(3) 0.002(3) 0.003(3) 0.008(3) C20 0.020(3) 0.060(5) 0.018(3) -0.009(3) 0.005(2) 0.005(3) C21 0.041(4) 0.042(4) 0.024(3) -0.011(3) 0.004(3) -0.017(4) C22 0.040(4) 0.047(5) 0.025(3) -0.001(3) -0.003(3) -0.009(4) C23 0.035(5) 0.058(6) 0.046(5) 0.007(4) 0.006(4) 0.021(4) C24 0.053(5) 0.045(5) 0.035(4) -0.006(4) -0.001(4) 0.002(4) C25 0.028(4) 0.089(7) 0.027(4) 0.000(4) 0.013(3) 0.003(4) C26 0.026(4) 0.070(6) 0.037(4) -0.003(4) 0.002(3) -0.013(4) C27 0.035(5) 0.069(6) 0.043(5) -0.003(4) 0.005(4) 0.022(4) C28 0.073(7) 0.047(5) 0.026(4) -0.018(4) -0.007(4) 0.004(5) C29 0.038(5) 0.061(6) 0.054(5) -0.010(4) 0.004(4) -0.026(4) C30 0.096(9) 0.032(5) 0.063(6) 0.001(4) 0.000(6) -0.029(5) Au3 0.01261(11) 0.01816(11) 0.01677(10) 0.00019(8) 0.00042(8) -0.00177(8) P3 0.0136(7) 0.0250(8) 0.0146(6) -0.0010(6) 0.0012(5) -0.0035(6) C31 0.025(3) 0.029(3) 0.026(3) -0.011(3) 0.008(3) -0.007(3) C32 0.015(3) 0.032(4) 0.024(3) 0.003(3) -0.001(2) 0.001(3) C33 0.027(3) 0.032(4) 0.010(2) 0.001(2) 0.003(2) -0.001(3) C34 0.038(4) 0.057(5) 0.033(4) -0.020(4) 0.010(3) -0.013(4) C35 0.023(4) 0.037(4) 0.037(4) -0.012(3) 0.005(3) -0.010(3) C36 0.035(4) 0.022(4) 0.061(5) -0.014(3) 0.011(4) -0.005(3) C37 0.029(4) 0.047(4) 0.022(3) 0.013(3) 0.000(3) 0.000(3) C38 0.023(4) 0.048(5) 0.030(3) 0.004(3) 0.001(3) 0.001(3) C39 0.026(4) 0.032(4) 0.041(4) 0.008(3) 0.005(3) 0.006(3) C40 0.024(3) 0.036(4) 0.019(3) -0.005(3) 0.008(2) -0.009(3) C41 0.022(3) 0.034(4) 0.019(3) -0.003(3) 0.003(2) -0.003(3) C42 0.038(4) 0.032(4) 0.025(3) 0.010(3) 0.005(3) -0.003(3) Sb1 0.0316(3) 0.0284(2) 0.0266(2) 0.00600(17) 0.00682(18) 0.00739(19) F1 0.149(7) 0.114(6) 0.059(4) -0.046(4) -0.061(4) 0.105(6) F2 0.083(4) 0.038(3) 0.073(4) 0.029(3) 0.044(3) 0.026(3) F3 0.043(3) 0.028(3) 0.112(5) 0.004(3) 0.031(3) -0.005(2) F4 0.073(4) 0.066(4) 0.088(4) -0.035(3) -0.045(4) 0.004(3) F5 0.044(3) 0.029(2) 0.048(3) 0.006(2) 0.000(2) 0.012(2) F6 0.108(6) 0.083(5) 0.173(8) 0.059(5) 0.114(6) 0.037(4) Sb2 0.0171(2) 0.0208(2) 0.0236(2) 0.00338(15) 0.00244(15) -0.00064(15) F7 0.065(3) 0.041(3) 0.033(2) -0.005(2) 0.028(2) -0.010(2) F8 0.031(2) 0.034(2) 0.049(3) -0.010(2) 0.001(2) -0.0095(19) F9 0.030(3) 0.027(2) 0.115(5) 0.015(3) 0.004(3) 0.008(2) F10 0.050(3) 0.100(5) 0.023(2) 0.019(2) -0.004(2) -0.021(3) F11 0.027(2) 0.040(3) 0.046(3) -0.011(2) -0.0024(19) 0.0131(19) F12 0.031(2) 0.026(2) 0.054(3) 0.0006(19) 0.002(2) -0.0098(18) Cl1 0.0630(15) 0.0573(14) 0.0398(11) -0.0034(10) 0.0061(10) -0.0019(12) Cl2 0.0821(19) 0.0501(14) 0.0530(13) 0.0037(11) 0.0251(13) 0.0045(13) C43 0.079(7) 0.033(5) 0.047(5) -0.011(4) 0.013(5) -0.008(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.250(9) . ? C1 Au3 2.053(6) . ? C1 Au2 2.117(6) . ? C1 Au1 2.209(6) . ? C2 C3 1.470(9) . ? C2 Au1 2.325(6) . ? C3 C4 1.549(9) . ? C3 C5 1.553(10) . ? C3 C6 1.556(9) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? Au1 P1 2.2809(16) . ? P1 C9 1.894(7) . ? P1 C7 1.896(7) . ? P1 C8 1.906(7) . ? C7 C12 1.547(10) . ? C7 C11 1.550(10) . ? C7 C10 1.553(10) . ? C8 C14 1.520(10) . ? C8 C13 1.538(11) . ? C8 C15 1.546(10) . ? C9 C17 1.519(12) . ? C9 C18 1.545(10) . ? C9 C16 1.556(10) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? Au2 P2 2.2817(16) . ? P2 C21 1.877(7) . ? P2 C20 1.879(7) . ? P2 C19 1.916(8) . ? C19 C22 1.515(9) . ? C19 C24 1.543(12) . ? C19 C23 1.533(11) . ? C20 C27 1.519(12) . ? C20 C26 1.537(11) . ? C20 C25 1.550(10) . ? C21 C28 1.512(10) . ? C21 C29 1.533(13) . ? C21 C30 1.537(13) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? Au3 P3 2.2956(16) . ? P3 C33 1.886(6) . ? P3 C32 1.891(7) . ? P3 C31 1.899(7) . ? C31 C35 1.529(9) . ? C31 C34 1.534(10) . ? C31 C36 1.568(11) . ? C32 C39 1.515(10) . ? C32 C38 1.520(10) . ? C32 C37 1.537(9) . ? C33 C41 1.519(9) . ? C33 C40 1.528(9) . ? C33 C42 1.546(9) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? Sb1 F1 1.853(6) . ? Sb1 F4 1.853(5) . ? Sb1 F6 1.856(6) . ? Sb1 F3 1.862(5) . ? Sb1 F2 1.862(5) . ? Sb1 F5 1.865(4) . ? Sb2 F9 1.856(5) . ? Sb2 F11 1.862(4) . ? Sb2 F12 1.862(4) . ? Sb2 F7 1.863(4) . ? Sb2 F8 1.878(4) . ? Sb2 F10 1.879(5) . ? Cl1 C43 1.743(10) . ? Cl2 C43 1.742(9) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 Au3 151.8(5) . . ? C2 C1 Au2 115.6(4) . . ? Au3 C1 Au2 90.6(2) . . ? C2 C1 Au1 79.2(4) . . ? Au3 C1 Au1 107.9(3) . . ? Au2 C1 Au1 99.3(2) . . ? C1 C2 C3 165.6(6) . . ? C1 C2 Au1 68.9(4) . . ? C3 C2 Au1 125.4(4) . . ? C2 C3 C4 108.2(5) . . ? C2 C3 C5 111.8(5) . . ? C4 C3 C5 109.7(6) . . ? C2 C3 C6 106.2(5) . . ? C4 C3 C6 110.9(5) . . ? C5 C3 C6 110.0(6) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C3 C6 H6A 109.5 . . ? C3 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C3 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C1 Au1 P1 166.33(17) . . ? C1 Au1 C2 31.9(2) . . ? P1 Au1 C2 161.81(17) . . ? C9 P1 C7 111.0(3) . . ? C9 P1 C8 110.6(3) . . ? C7 P1 C8 110.8(3) . . ? C9 P1 Au1 108.4(2) . . ? C7 P1 Au1 107.3(2) . . ? C8 P1 Au1 108.6(2) . . ? C12 C7 C11 109.4(6) . . ? C12 C7 C10 108.4(6) . . ? C11 C7 C10 105.7(6) . . ? C12 C7 P1 113.9(5) . . ? C11 C7 P1 109.5(5) . . ? C10 C7 P1 109.6(5) . . ? C14 C8 C13 110.4(6) . . ? C14 C8 C15 108.4(6) . . ? C13 C8 C15 106.4(6) . . ? C14 C8 P1 114.7(5) . . ? C13 C8 P1 107.3(5) . . ? C15 C8 P1 109.4(5) . . ? C17 C9 C18 105.1(7) . . ? C17 C9 C16 109.4(7) . . ? C18 C9 C16 109.2(6) . . ? C17 C9 P1 109.3(5) . . ? C18 C9 P1 109.8(5) . . ? C16 C9 P1 113.8(5) . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C7 C11 H11A 109.5 . . ? C7 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C7 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C7 C12 H12A 109.5 . . ? C7 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C7 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C8 C13 H13A 109.5 . . ? C8 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C8 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C8 C14 H14A 109.5 . . ? C8 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C8 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C8 C15 H15A 109.5 . . ? C8 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C8 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C9 C16 H16A 109.5 . . ? C9 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C9 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C9 C17 H17A 109.5 . . ? C9 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C9 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C9 C18 H18A 109.5 . . ? C9 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C9 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C1 Au2 P2 177.39(17) . . ? C21 P2 C20 111.1(4) . . ? C21 P2 C19 110.9(4) . . ? C20 P2 C19 110.4(4) . . ? C21 P2 Au2 107.6(2) . . ? C20 P2 Au2 109.8(2) . . ? C19 P2 Au2 106.8(2) . . ? C22 C19 C24 109.8(6) . . ? C22 C19 C23 109.5(7) . . ? C24 C19 C23 104.6(7) . . ? C22 C19 P2 113.8(6) . . ? C24 C19 P2 109.2(5) . . ? C23 C19 P2 109.7(5) . . ? C27 C20 C26 106.9(7) . . ? C27 C20 C25 110.7(6) . . ? C26 C20 C25 107.2(7) . . ? C27 C20 P2 109.9(6) . . ? C26 C20 P2 109.7(5) . . ? C25 C20 P2 112.2(5) . . ? C28 C21 C29 106.4(7) . . ? C28 C21 C30 110.1(8) . . ? C29 C21 C30 107.5(8) . . ? C28 C21 P2 115.9(6) . . ? C29 C21 P2 107.4(6) . . ? C30 C21 P2 109.2(6) . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C19 C23 H23A 109.5 . . ? C19 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C19 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C19 C24 H24A 109.5 . . ? C19 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C19 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C20 C25 H25A 109.5 . . ? C20 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C20 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C20 C26 H26A 109.5 . . ? C20 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C20 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C20 C27 H27A 109.5 . . ? C20 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C20 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C21 C28 H28A 109.5 . . ? C21 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C21 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C21 C29 H29A 109.5 . . ? C21 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C21 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C21 C30 H30A 109.5 . . ? C21 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C21 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C1 Au3 P3 169.16(17) . . ? C33 P3 C32 110.3(3) . . ? C33 P3 C31 111.9(3) . . ? C32 P3 C31 110.4(3) . . ? C33 P3 Au3 105.3(2) . . ? C32 P3 Au3 112.3(2) . . ? C31 P3 Au3 106.5(2) . . ? C35 C31 C34 109.0(6) . . ? C35 C31 C36 108.0(6) . . ? C34 C31 C36 105.9(6) . . ? C35 C31 P3 115.0(5) . . ? C34 C31 P3 109.4(5) . . ? C36 C31 P3 109.0(5) . . ? C39 C32 C38 108.6(6) . . ? C39 C32 C37 105.1(6) . . ? C38 C32 C37 109.9(5) . . ? C39 C32 P3 110.6(5) . . ? C38 C32 P3 113.6(5) . . ? C37 C32 P3 108.8(5) . . ? C41 C33 C40 110.4(5) . . ? C41 C33 C42 105.9(6) . . ? C40 C33 C42 109.0(6) . . ? C41 C33 P3 109.3(4) . . ? C40 C33 P3 113.7(5) . . ? C42 C33 P3 108.1(5) . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C31 C35 H35A 109.5 . . ? C31 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C31 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C32 C38 H38A 109.5 . . ? C32 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C32 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C32 C39 H39A 109.5 . . ? C32 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C32 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C33 C40 H40A 109.5 . . ? C33 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C33 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C33 C41 H41A 109.5 . . ? C33 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C33 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C33 C42 H42A 109.5 . . ? C33 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C33 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? F1 Sb1 F4 177.8(4) . . ? F1 Sb1 F6 90.2(5) . . ? F4 Sb1 F6 91.5(4) . . ? F1 Sb1 F3 89.2(4) . . ? F4 Sb1 F3 89.1(3) . . ? F6 Sb1 F3 178.8(3) . . ? F1 Sb1 F2 89.7(3) . . ? F4 Sb1 F2 91.5(3) . . ? F6 Sb1 F2 92.3(3) . . ? F3 Sb1 F2 88.7(2) . . ? F1 Sb1 F5 89.0(3) . . ? F4 Sb1 F5 89.7(3) . . ? F6 Sb1 F5 88.4(3) . . ? F3 Sb1 F5 90.6(2) . . ? F2 Sb1 F5 178.6(3) . . ? F9 Sb2 F11 176.9(2) . . ? F9 Sb2 F12 92.0(2) . . ? F11 Sb2 F12 91.1(2) . . ? F9 Sb2 F7 90.6(3) . . ? F11 Sb2 F7 89.6(2) . . ? F12 Sb2 F7 89.7(2) . . ? F9 Sb2 F8 88.8(2) . . ? F11 Sb2 F8 88.1(2) . . ? F12 Sb2 F8 178.1(2) . . ? F7 Sb2 F8 92.1(2) . . ? F9 Sb2 F10 89.5(3) . . ? F11 Sb2 F10 90.3(2) . . ? F12 Sb2 F10 88.6(2) . . ? F7 Sb2 F10 178.3(2) . . ? F8 Sb2 F10 89.6(2) . . ? Cl2 C43 Cl1 113.0(5) . . ? Cl2 C43 H43A 109.0 . . ? Cl1 C43 H43A 109.0 . . ? Cl2 C43 H43B 109.0 . . ? Cl1 C43 H43B 109.0 . . ? H43A C43 H43B 107.8 . . ? 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 Au3 C1 C2 C3 77(3) . . . . ? Au2 C1 C2 C3 -80(2) . . . . ? Au1 C1 C2 C3 -175(2) . . . . ? Au3 C1 C2 Au1 -107.9(10) . . . . ? Au2 C1 C2 Au1 95.2(3) . . . . ? C1 C2 C3 C4 -54(2) . . . . ? Au1 C2 C3 C4 131.7(5) . . . . ? C1 C2 C3 C5 -175(2) . . . . ? Au1 C2 C3 C5 10.7(7) . . . . ? C1 C2 C3 C6 65(2) . . . . ? Au1 C2 C3 C6 -109.3(5) . . . . ? Au3 C1 Au1 P1 -28.4(8) . . . . ? Au2 C1 Au1 P1 65.3(7) . . . . ? Au3 C1 Au1 C2 151.8(5) . . . . ? Au2 C1 Au1 C2 -114.5(4) . . . . ? C3 C2 Au1 C1 178.4(7) . . . . ? C1 C2 Au1 P1 -179.9(4) . . . . ? C3 C2 Au1 P1 -1.4(8) . . . . ? C1 Au1 P1 C9 -117.7(7) . . . . ? C2 Au1 P1 C9 62.0(5) . . . . ? C1 Au1 P1 C7 2.2(7) . . . . ? C2 Au1 P1 C7 -178.1(5) . . . . ? C1 Au1 P1 C8 122.0(7) . . . . ? C2 Au1 P1 C8 -58.3(5) . . . . ? C9 P1 C7 C12 -78.2(6) . . . . ? C8 P1 C7 C12 45.1(6) . . . . ? Au1 P1 C7 C12 163.5(5) . . . . ? C9 P1 C7 C11 158.9(5) . . . . ? C8 P1 C7 C11 -77.8(5) . . . . ? Au1 P1 C7 C11 40.6(5) . . . . ? C9 P1 C7 C10 43.4(6) . . . . ? C8 P1 C7 C10 166.7(5) . . . . ? Au1 P1 C7 C10 -74.9(5) . . . . ? C9 P1 C8 C14 46.5(7) . . . . ? C7 P1 C8 C14 -77.0(6) . . . . ? Au1 P1 C8 C14 165.4(5) . . . . ? C9 P1 C8 C13 169.5(5) . . . . ? C7 P1 C8 C13 46.0(6) . . . . ? Au1 P1 C8 C13 -71.6(5) . . . . ? C9 P1 C8 C15 -75.5(6) . . . . ? C7 P1 C8 C15 161.0(5) . . . . ? Au1 P1 C8 C15 43.4(5) . . . . ? C7 P1 C9 C17 169.4(5) . . . . ? C8 P1 C9 C17 46.0(6) . . . . ? Au1 P1 C9 C17 -73.0(6) . . . . ? C7 P1 C9 C18 -75.8(6) . . . . ? C8 P1 C9 C18 160.7(5) . . . . ? Au1 P1 C9 C18 41.7(6) . . . . ? C7 P1 C9 C16 46.9(7) . . . . ? C8 P1 C9 C16 -76.5(6) . . . . ? Au1 P1 C9 C16 164.4(5) . . . . ? C21 P2 C19 C22 -44.4(7) . . . . ? C20 P2 C19 C22 79.2(6) . . . . ? Au2 P2 C19 C22 -161.4(5) . . . . ? C21 P2 C19 C24 -167.4(5) . . . . ? C20 P2 C19 C24 -43.8(6) . . . . ? Au2 P2 C19 C24 75.6(5) . . . . ? C21 P2 C19 C23 78.6(6) . . . . ? C20 P2 C19 C23 -157.8(6) . . . . ? Au2 P2 C19 C23 -38.4(6) . . . . ? C21 P2 C20 C27 -44.6(6) . . . . ? C19 P2 C20 C27 -168.1(5) . . . . ? Au2 P2 C20 C27 74.3(5) . . . . ? C21 P2 C20 C26 -161.9(6) . . . . ? C19 P2 C20 C26 74.5(6) . . . . ? Au2 P2 C20 C26 -43.0(6) . . . . ? C21 P2 C20 C25 79.0(7) . . . . ? C19 P2 C20 C25 -44.5(7) . . . . ? Au2 P2 C20 C25 -162.1(5) . . . . ? C20 P2 C21 C28 -49.8(8) . . . . ? C19 P2 C21 C28 73.5(7) . . . . ? Au2 P2 C21 C28 -170.0(6) . . . . ? C20 P2 C21 C29 -168.5(6) . . . . ? C19 P2 C21 C29 -45.2(6) . . . . ? Au2 P2 C21 C29 71.3(6) . . . . ? C20 P2 C21 C30 75.2(7) . . . . ? C19 P2 C21 C30 -161.5(6) . . . . ? Au2 P2 C21 C30 -45.0(7) . . . . ? C2 C1 Au3 P3 -11.9(18) . . . . ? Au2 C1 Au3 P3 147.4(7) . . . . ? Au1 C1 Au3 P3 -112.6(8) . . . . ? C1 Au3 P3 C33 39.8(9) . . . . ? C1 Au3 P3 C32 159.8(9) . . . . ? C1 Au3 P3 C31 -79.3(9) . . . . ? C33 P3 C31 C35 46.3(6) . . . . ? C32 P3 C31 C35 -76.9(6) . . . . ? Au3 P3 C31 C35 160.9(5) . . . . ? C33 P3 C31 C34 169.5(5) . . . . ? C32 P3 C31 C34 46.2(6) . . . . ? Au3 P3 C31 C34 -76.0(5) . . . . ? C33 P3 C31 C36 -75.1(5) . . . . ? C32 P3 C31 C36 161.6(5) . . . . ? Au3 P3 C31 C36 39.5(5) . . . . ? C33 P3 C32 C39 41.9(5) . . . . ? C31 P3 C32 C39 166.1(4) . . . . ? Au3 P3 C32 C39 -75.2(5) . . . . ? C33 P3 C32 C38 -80.5(5) . . . . ? C31 P3 C32 C38 43.7(6) . . . . ? Au3 P3 C32 C38 162.4(4) . . . . ? C33 P3 C32 C37 156.8(5) . . . . ? C31 P3 C32 C37 -79.0(5) . . . . ? Au3 P3 C32 C37 39.7(5) . . . . ? C32 P3 C33 C41 -76.9(5) . . . . ? C31 P3 C33 C41 159.8(5) . . . . ? Au3 P3 C33 C41 44.5(5) . . . . ? C32 P3 C33 C40 47.0(6) . . . . ? C31 P3 C33 C40 -76.3(6) . . . . ? Au3 P3 C33 C40 168.4(4) . . . . ? C32 P3 C33 C42 168.3(5) . . . . ? C31 P3 C33 C42 44.9(6) . . . . ? Au3 P3 C33 C42 -70.4(5) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 29.59 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.982 _refine_diff_density_min -3.166 _refine_diff_density_rms 0.404 #===END data_5b _database_code_depnum_ccdc_archive 'CCDC 755020' #TrackingRef 'gold-alkynes-merged.cif' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C42 H90 Au3 P3, 2(F6 Sb)' _chemical_formula_sum 'C42 H90 Au3 F12 P3 Sb2' _chemical_formula_weight 1750.45 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.5638(5) _cell_length_b 13.4735(5) _cell_length_c 19.4883(7) _cell_angle_alpha 71.538(2) _cell_angle_beta 74.813(2) _cell_angle_gamma 65.314(2) _cell_volume 2810.81(18) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9538 _cell_measurement_theta_min 2.229 _cell_measurement_theta_max 29.549 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 2.068 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1668 _exptl_absorpt_coefficient_mu 8.903 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4784 _exptl_absorpt_correction_T_max 0.7459 _exptl_absorpt_process_details SADABS-2007/4 _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.366 _diffrn_detector_type 'Bruker-AXS SMART APEX' _diffrn_measurement_details 'frames, 0.3\% width' _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker-AXS Kappa' _diffrn_measurement_method '\w & \f scans' _diffrn_measurement_specimen_support ; glass fibre ; _diffrn_radiation_collimation '0.5 mm double pinhole' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe X-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71074 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 40 _diffrn_source_power 2 _diffrn_source_size '0.4 x 8 mm fine focus' _diffrn_source_target Mo _diffrn_source_type 'Bruker-AXS KFF Mo 2K 90\% Ceramic' _diffrn_source_voltage 50 _diffrn_reflns_number 122812 _diffrn_reflns_av_R_equivalents 0.0424 _diffrn_reflns_av_sigmaI/netI 0.0284 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 29.71 _reflns_number_total 15849 _reflns_number_gt 13571 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex II (Bruker-AXS, 2007)' _computing_cell_refinement 'Apex II (Bruker-AXS, 2007)' _computing_data_reduction ; SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0137P)^2^+9.7429P] 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 15849 _refine_ls_number_parameters 589 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0335 _refine_ls_R_factor_gt 0.0240 _refine_ls_wR_factor_ref 0.0490 _refine_ls_wR_factor_gt 0.0462 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6352(3) 0.8779(3) 0.65730(17) 0.0141(6) Uani 1 1 d . . . C2 C 0.6738(3) 0.9556(3) 0.63316(17) 0.0147(6) Uani 1 1 d . . . C3 C 0.7320(3) 1.0370(3) 0.58828(17) 0.0143(6) Uani 1 1 d . . . C4 C 0.7546(4) 1.0268(3) 0.50867(18) 0.0241(8) Uani 1 1 d . . . H4A H 0.8033 0.9489 0.5060 0.036 Uiso 1 1 calc R . . H4B H 0.7961 1.0765 0.4770 0.036 Uiso 1 1 calc R . . H4C H 0.6787 1.0487 0.4924 0.036 Uiso 1 1 calc R . . C5 C 0.6505(4) 1.1567(3) 0.5951(2) 0.0247(8) Uani 1 1 d . . . H5A H 0.5764 1.1772 0.5771 0.037 Uiso 1 1 calc R . . H5B H 0.6899 1.2093 0.5659 0.037 Uiso 1 1 calc R . . H5C H 0.6332 1.1601 0.6465 0.037 Uiso 1 1 calc R . . C6 C 0.8500(3) 1.0061(3) 0.61337(19) 0.0205(7) Uani 1 1 d . . . H6A H 0.8350 1.0156 0.6633 0.031 Uiso 1 1 calc R . . H6B H 0.8910 1.0554 0.5804 0.031 Uiso 1 1 calc R . . H6C H 0.8994 0.9278 0.6124 0.031 Uiso 1 1 calc R . . Au1 Au 0.700279(12) 0.849967(12) 0.759442(7) 0.01658(3) Uani 1 1 d . . . P1 P 0.77711(8) 0.79738(8) 0.86539(5) 0.01498(17) Uani 1 1 d . . . C7 C 0.6931(4) 0.7204(3) 0.94362(19) 0.0230(8) Uani 1 1 d . . . C8 C 0.5594(4) 0.7815(4) 0.9411(2) 0.0307(10) Uani 1 1 d . . . H8A H 0.5428 0.7875 0.8932 0.046 Uiso 1 1 calc R . . H8B H 0.5339 0.8569 0.9490 0.046 Uiso 1 1 calc R . . H8C H 0.5161 0.7388 0.9795 0.046 Uiso 1 1 calc R . . C9 C 0.7260(4) 0.6021(3) 0.9341(2) 0.0286(9) Uani 1 1 d . . . H9A H 0.8078 0.5566 0.9428 0.043 Uiso 1 1 calc R . . H9B H 0.7187 0.6068 0.8842 0.043 Uiso 1 1 calc R . . H9C H 0.6725 0.5673 0.9692 0.043 Uiso 1 1 calc R . . C10 C 0.7201(4) 0.7098(4) 1.01897(19) 0.0289(9) Uani 1 1 d . . . H10A H 0.6809 0.6631 1.0570 0.043 Uiso 1 1 calc R . . H10B H 0.6906 0.7847 1.0285 0.043 Uiso 1 1 calc R . . H10C H 0.8059 0.6749 1.0192 0.043 Uiso 1 1 calc R . . C11 C 0.9377(3) 0.7010(3) 0.84479(19) 0.0182(7) Uani 1 1 d . . . C12 C 0.9425(4) 0.6174(3) 0.8037(2) 0.0271(8) Uani 1 1 d . . . H12A H 1.0253 0.5752 0.7866 0.041 Uiso 1 1 calc R . . H12B H 0.8999 0.6590 0.7617 0.041 Uiso 1 1 calc R . . H12C H 0.9054 0.5651 0.8369 0.041 Uiso 1 1 calc R . . C13 C 0.9989(4) 0.6347(3) 0.9128(2) 0.0246(8) Uani 1 1 d . . . H13A H 1.0825 0.5922 0.8977 0.037 Uiso 1 1 calc R . . H13B H 0.9602 0.5824 0.9440 0.037 Uiso 1 1 calc R . . H13C H 0.9931 0.6869 0.9402 0.037 Uiso 1 1 calc R . . C14 C 1.0079(3) 0.7722(3) 0.7915(2) 0.0257(8) Uani 1 1 d . . . H14A H 1.0130 0.8228 0.8162 0.039 Uiso 1 1 calc R . . H14B H 0.9675 0.8166 0.7488 0.039 Uiso 1 1 calc R . . H14C H 1.0879 0.7225 0.7756 0.039 Uiso 1 1 calc R . . C15 C 0.7680(3) 0.9290(3) 0.88679(18) 0.0186(7) Uani 1 1 d . . . C16 C 0.6414(4) 0.9912(4) 0.9224(2) 0.0274(9) Uani 1 1 d . . . H16A H 0.6230 0.9444 0.9703 0.041 Uiso 1 1 calc R . . H16B H 0.5844 1.0061 0.8909 0.041 Uiso 1 1 calc R . . H16C H 0.6367 1.0625 0.9284 0.041 Uiso 1 1 calc R . . C17 C 0.7893(4) 1.0130(3) 0.8145(2) 0.0230(8) Uani 1 1 d . . . H17A H 0.7894 1.0792 0.8254 0.035 Uiso 1 1 calc R . . H17B H 0.7261 1.0361 0.7857 0.035 Uiso 1 1 calc R . . H17C H 0.8660 0.9771 0.7866 0.035 Uiso 1 1 calc R . . C18 C 0.8560(4) 0.9059(3) 0.9368(2) 0.0234(8) Uani 1 1 d . . . H18A H 0.9371 0.8770 0.9116 0.035 Uiso 1 1 calc R . . H18B H 0.8446 0.8501 0.9818 0.035 Uiso 1 1 calc R . . H18C H 0.8424 0.9758 0.9491 0.035 Uiso 1 1 calc R . . Au2 Au 0.463729(11) 1.009786(10) 0.681698(6) 0.01309(3) Uani 1 1 d . . . P2 P 0.27398(8) 1.12494(7) 0.71286(4) 0.01185(16) Uani 1 1 d . . . C19 C 0.1770(3) 1.0379(3) 0.74254(19) 0.0184(7) Uani 1 1 d . . . C20 C 0.0570(3) 1.0920(3) 0.7868(2) 0.0253(8) Uani 1 1 d . . . H20A H 0.0091 1.0457 0.7974 0.038 Uiso 1 1 calc R . . H20B H 0.0157 1.1673 0.7585 0.038 Uiso 1 1 calc R . . H20C H 0.0696 1.0974 0.8328 0.038 Uiso 1 1 calc R . . C21 C 0.1576(4) 1.0155(3) 0.67480(19) 0.0213(7) Uani 1 1 d . . . H21A H 0.1127 0.9656 0.6905 0.032 Uiso 1 1 calc R . . H21B H 0.2345 0.9799 0.6470 0.032 Uiso 1 1 calc R . . H21C H 0.1133 1.0868 0.6438 0.032 Uiso 1 1 calc R . . C22 C 0.2444(4) 0.9210(3) 0.78815(19) 0.0221(8) Uani 1 1 d . . . H22A H 0.2620 0.9295 0.8316 0.033 Uiso 1 1 calc R . . H22B H 0.3186 0.8844 0.7585 0.033 Uiso 1 1 calc R . . H22C H 0.1954 0.8749 0.8033 0.033 Uiso 1 1 calc R . . C23 C 0.2278(3) 1.2439(3) 0.63029(18) 0.0157(6) Uani 1 1 d . . . C24 C 0.0929(3) 1.3080(3) 0.6361(2) 0.0237(8) Uani 1 1 d . . . H24A H 0.0638 1.3372 0.6803 0.036 Uiso 1 1 calc R . . H24B H 0.0539 1.2570 0.6387 0.036 Uiso 1 1 calc R . . H24C H 0.0750 1.3707 0.5930 0.036 Uiso 1 1 calc R . . C25 C 0.2724(4) 1.1960(3) 0.56113(18) 0.0201(7) Uani 1 1 d . . . H25A H 0.2502 1.2575 0.5179 0.030 Uiso 1 1 calc R . . H25B H 0.2364 1.1416 0.5661 0.030 Uiso 1 1 calc R . . H25C H 0.3588 1.1587 0.5556 0.030 Uiso 1 1 calc R . . C26 C 0.2872(3) 1.3279(3) 0.61869(18) 0.0174(7) Uani 1 1 d . . . H26A H 0.2710 1.3837 0.5724 0.026 Uiso 1 1 calc R . . H26B H 0.3730 1.2879 0.6172 0.026 Uiso 1 1 calc R . . H26C H 0.2557 1.3658 0.6591 0.026 Uiso 1 1 calc R . . C27 C 0.2729(3) 1.1800(3) 0.79123(17) 0.0161(7) Uani 1 1 d . . . C28 C 0.2873(4) 1.0844(3) 0.86100(18) 0.0237(8) Uani 1 1 d . . . H28A H 0.3031 1.1073 0.8992 0.036 Uiso 1 1 calc R . . H28B H 0.3537 1.0169 0.8503 0.036 Uiso 1 1 calc R . . H28C H 0.2144 1.0681 0.8780 0.036 Uiso 1 1 calc R . . C29 C 0.1620(4) 1.2815(3) 0.8064(2) 0.0259(8) Uani 1 1 d . . . H29A H 0.0915 1.2621 0.8162 0.039 Uiso 1 1 calc R . . H29B H 0.1565 1.3451 0.7637 0.039 Uiso 1 1 calc R . . H29C H 0.1669 1.3021 0.8491 0.039 Uiso 1 1 calc R . . C30 C 0.3835(3) 1.2119(3) 0.77586(19) 0.0220(8) Uani 1 1 d . . . H30A H 0.3781 1.2748 0.7328 0.033 Uiso 1 1 calc R . . H30B H 0.4551 1.1471 0.7668 0.033 Uiso 1 1 calc R . . H30C H 0.3872 1.2338 0.8183 0.033 Uiso 1 1 calc R . . Au3 Au 0.589345(11) 0.741021(10) 0.680990(6) 0.01286(3) Uani 1 1 d . . . P3 P 0.56031(8) 0.57538(7) 0.70063(4) 0.01205(16) Uani 1 1 d . . . C31 C 0.4659(3) 0.5901(3) 0.63405(18) 0.0176(7) Uani 1 1 d . . . C32 C 0.3603(3) 0.7026(3) 0.6307(2) 0.0253(8) Uani 1 1 d . . . H32A H 0.3166 0.7155 0.5919 0.038 Uiso 1 1 calc R . . H32B H 0.3893 0.7637 0.6204 0.038 Uiso 1 1 calc R . . H32C H 0.3076 0.7003 0.6778 0.038 Uiso 1 1 calc R . . C33 C 0.4221(4) 0.4932(3) 0.6512(2) 0.0236(8) Uani 1 1 d . . . H33A H 0.3690 0.4915 0.6981 0.035 Uiso 1 1 calc R . . H33B H 0.4900 0.4219 0.6540 0.035 Uiso 1 1 calc R . . H33C H 0.3791 0.5043 0.6123 0.035 Uiso 1 1 calc R . . C34 C 0.5376(4) 0.5985(3) 0.55621(19) 0.0240(8) Uani 1 1 d . . . H34A H 0.6034 0.5269 0.5538 0.036 Uiso 1 1 calc R . . H34B H 0.5689 0.6584 0.5447 0.036 Uiso 1 1 calc R . . H34C H 0.4859 0.6157 0.5208 0.036 Uiso 1 1 calc R . . C35 C 0.4867(3) 0.5346(3) 0.79819(18) 0.0168(7) Uani 1 1 d . . . C36 C 0.3524(3) 0.6001(3) 0.8065(2) 0.0271(9) Uani 1 1 d . . . H36A H 0.3164 0.5752 0.7794 0.041 Uiso 1 1 calc R . . H36B H 0.3367 0.6807 0.7869 0.041 Uiso 1 1 calc R . . H36C H 0.3184 0.5863 0.8583 0.041 Uiso 1 1 calc R . . C37 C 0.5098(3) 0.4085(3) 0.82499(19) 0.0204(7) Uani 1 1 d . . . H37A H 0.4700 0.3927 0.8754 0.031 Uiso 1 1 calc R . . H37B H 0.5953 0.3661 0.8232 0.031 Uiso 1 1 calc R . . H37C H 0.4790 0.3860 0.7935 0.031 Uiso 1 1 calc R . . C38 C 0.5337(4) 0.5702(4) 0.84834(19) 0.0272(9) Uani 1 1 d . . . H38A H 0.4939 0.5534 0.8987 0.041 Uiso 1 1 calc R . . H38B H 0.5178 0.6510 0.8317 0.041 Uiso 1 1 calc R . . H38C H 0.6193 0.5287 0.8466 0.041 Uiso 1 1 calc R . . C39 C 0.7158(3) 0.4690(3) 0.68407(18) 0.0162(7) Uani 1 1 d . . . C40 C 0.7216(4) 0.3579(3) 0.6750(2) 0.0235(8) Uani 1 1 d . . . H40A H 0.8045 0.3072 0.6681 0.035 Uiso 1 1 calc R . . H40B H 0.6854 0.3725 0.6322 0.035 Uiso 1 1 calc R . . H40C H 0.6785 0.3230 0.7188 0.035 Uiso 1 1 calc R . . C41 C 0.7804(4) 0.4463(3) 0.7474(2) 0.0253(8) Uani 1 1 d . . . H41A H 0.7439 0.4069 0.7925 0.038 Uiso 1 1 calc R . . H41B H 0.7746 0.5177 0.7537 0.038 Uiso 1 1 calc R . . H41C H 0.8640 0.3995 0.7364 0.038 Uiso 1 1 calc R . . C42 C 0.7854(3) 0.5221(3) 0.6148(2) 0.0208(7) Uani 1 1 d . . . H42A H 0.7847 0.5920 0.6206 0.031 Uiso 1 1 calc R . . H42B H 0.7481 0.5385 0.5721 0.031 Uiso 1 1 calc R . . H42C H 0.8674 0.4695 0.6077 0.031 Uiso 1 1 calc R . . Sb1 Sb 0.19380(2) 0.757477(19) 0.028454(12) 0.01688(5) Uani 1 1 d . . . F1 F 0.1705(2) 0.7374(2) -0.05651(12) 0.0340(6) Uani 1 1 d . . . F2 F 0.0419(2) 0.8670(2) 0.03675(14) 0.0417(7) Uani 1 1 d . . . F3 F 0.2573(3) 0.8670(2) -0.02828(13) 0.0369(6) Uani 1 1 d . . . F4 F 0.2190(2) 0.7789(2) 0.11277(12) 0.0314(5) Uani 1 1 d . . . F5 F 0.3453(2) 0.6465(2) 0.02177(15) 0.0388(6) Uani 1 1 d . . . F6 F 0.1328(3) 0.6469(2) 0.08678(14) 0.0399(6) Uani 1 1 d . . . Sb2 Sb 0.06675(2) 0.680295(19) 0.557860(13) 0.01765(5) Uani 1 1 d . . . F7 F 0.0963(2) 0.7888(2) 0.58309(15) 0.0366(6) Uani 1 1 d . . . F8 F -0.0908(2) 0.7335(2) 0.60402(14) 0.0319(5) Uani 1 1 d . . . F9 F 0.0234(2) 0.7831(2) 0.46984(14) 0.0354(6) Uani 1 1 d . . . F10 F 0.0386(2) 0.57290(19) 0.53138(13) 0.0317(5) Uani 1 1 d . . . F11 F 0.1120(2) 0.5790(2) 0.64569(12) 0.0366(6) Uani 1 1 d . . . F12 F 0.2256(2) 0.6290(2) 0.51238(12) 0.0273(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0112(17) 0.0132(15) 0.0158(14) -0.0012(12) -0.0034(12) -0.0032(13) C2 0.0141(17) 0.0132(15) 0.0157(14) -0.0051(12) -0.0019(12) -0.0029(14) C3 0.0158(18) 0.0137(15) 0.0135(14) -0.0010(12) 0.0000(12) -0.0083(14) C4 0.037(2) 0.027(2) 0.0152(15) -0.0015(14) -0.0032(15) -0.0201(19) C5 0.024(2) 0.0128(17) 0.034(2) -0.0034(15) 0.0056(16) -0.0112(16) C6 0.020(2) 0.0222(18) 0.0202(16) -0.0015(14) -0.0008(14) -0.0119(16) Au1 0.01292(7) 0.02290(7) 0.01542(6) -0.00889(5) -0.00292(5) -0.00434(6) P1 0.0128(4) 0.0216(4) 0.0134(4) -0.0062(3) -0.0008(3) -0.0083(4) C7 0.025(2) 0.034(2) 0.0180(16) -0.0076(15) 0.0014(14) -0.0206(18) C8 0.025(2) 0.051(3) 0.028(2) -0.0168(19) 0.0053(16) -0.025(2) C9 0.035(2) 0.032(2) 0.030(2) -0.0072(17) -0.0035(17) -0.024(2) C10 0.037(2) 0.043(2) 0.0173(17) -0.0057(16) 0.0017(16) -0.030(2) C11 0.0152(18) 0.0191(17) 0.0191(16) -0.0051(13) -0.0016(13) -0.0054(15) C12 0.028(2) 0.027(2) 0.0236(18) -0.0126(16) -0.0030(16) -0.0032(18) C13 0.021(2) 0.026(2) 0.0257(18) -0.0013(15) -0.0106(15) -0.0073(17) C14 0.015(2) 0.032(2) 0.0237(18) -0.0045(16) 0.0038(14) -0.0071(17) C15 0.0183(19) 0.0226(18) 0.0177(15) -0.0076(13) -0.0007(13) -0.0094(16) C16 0.022(2) 0.035(2) 0.0275(19) -0.0171(17) 0.0007(16) -0.0083(18) C17 0.026(2) 0.0207(18) 0.0232(17) -0.0045(14) -0.0067(15) -0.0083(17) C18 0.027(2) 0.030(2) 0.0218(17) -0.0092(15) -0.0051(15) -0.0153(18) Au2 0.01112(6) 0.01315(6) 0.01265(5) -0.00390(4) -0.00149(4) -0.00176(5) P2 0.0108(4) 0.0117(4) 0.0126(3) -0.0033(3) -0.0003(3) -0.0043(3) C19 0.0196(19) 0.0171(17) 0.0211(16) -0.0040(13) 0.0001(14) -0.0115(15) C20 0.021(2) 0.028(2) 0.0273(19) -0.0072(16) 0.0064(15) -0.0154(18) C21 0.026(2) 0.0196(18) 0.0230(17) -0.0034(14) -0.0067(15) -0.0121(16) C22 0.030(2) 0.0166(17) 0.0218(17) -0.0011(14) -0.0039(15) -0.0135(17) C23 0.0135(18) 0.0145(16) 0.0170(15) -0.0023(12) -0.0033(12) -0.0035(14) C24 0.016(2) 0.0210(19) 0.0307(19) -0.0032(15) -0.0077(15) -0.0028(16) C25 0.026(2) 0.0190(17) 0.0146(15) -0.0013(13) -0.0051(14) -0.0086(16) C26 0.0170(19) 0.0141(16) 0.0191(15) -0.0008(13) -0.0019(13) -0.0065(15) C27 0.0210(19) 0.0161(16) 0.0142(14) -0.0060(12) 0.0000(13) -0.0093(15) C28 0.036(2) 0.0245(19) 0.0139(15) -0.0028(14) -0.0022(15) -0.0161(18) C29 0.030(2) 0.0221(19) 0.0264(18) -0.0134(15) 0.0032(16) -0.0090(17) C30 0.025(2) 0.0251(19) 0.0213(17) -0.0065(14) -0.0033(15) -0.0139(17) Au3 0.01249(7) 0.01211(6) 0.01493(5) -0.00267(4) -0.00061(4) -0.00663(5) P3 0.0110(4) 0.0124(4) 0.0135(4) -0.0021(3) -0.0016(3) -0.0058(3) C31 0.0165(18) 0.0199(17) 0.0180(15) 0.0005(13) -0.0060(13) -0.0098(15) C32 0.018(2) 0.0210(19) 0.034(2) 0.0013(16) -0.0096(16) -0.0077(17) C33 0.026(2) 0.0211(18) 0.0290(19) 0.0001(15) -0.0123(16) -0.0131(17) C34 0.030(2) 0.027(2) 0.0165(16) 0.0006(14) -0.0094(15) -0.0119(18) C35 0.0163(18) 0.0189(17) 0.0160(15) -0.0043(13) 0.0024(13) -0.0100(15) C36 0.020(2) 0.024(2) 0.031(2) -0.0084(16) 0.0068(16) -0.0078(17) C37 0.021(2) 0.0204(18) 0.0183(16) 0.0012(13) -0.0006(14) -0.0123(16) C38 0.041(3) 0.033(2) 0.0162(16) -0.0063(15) -0.0007(16) -0.024(2) C39 0.0125(18) 0.0118(15) 0.0203(16) 0.0006(12) -0.0023(13) -0.0039(14) C40 0.021(2) 0.0153(17) 0.0288(19) -0.0051(14) 0.0018(15) -0.0045(16) C41 0.017(2) 0.030(2) 0.0244(18) 0.0049(15) -0.0103(15) -0.0079(17) C42 0.0136(18) 0.0201(18) 0.0241(17) -0.0037(14) 0.0005(14) -0.0050(15) Sb1 0.01896(13) 0.01682(11) 0.01582(10) -0.00361(8) -0.00351(8) -0.00710(10) F1 0.0385(15) 0.0509(16) 0.0242(11) -0.0173(11) -0.0032(10) -0.0219(13) F2 0.0301(15) 0.0423(16) 0.0411(15) -0.0203(12) -0.0112(12) 0.0089(13) F3 0.0604(18) 0.0315(13) 0.0266(12) 0.0024(10) -0.0054(12) -0.0317(13) F4 0.0489(16) 0.0277(12) 0.0225(11) -0.0035(9) -0.0166(11) -0.0137(12) F5 0.0245(14) 0.0313(14) 0.0498(16) -0.0118(12) -0.0059(12) 0.0017(11) F6 0.0556(18) 0.0412(15) 0.0332(13) -0.0084(11) 0.0077(12) -0.0363(14) Sb2 0.01337(12) 0.01421(11) 0.02308(11) -0.00434(9) -0.00195(9) -0.00337(9) F7 0.0212(13) 0.0335(14) 0.0649(17) -0.0273(13) -0.0065(12) -0.0080(11) F8 0.0138(12) 0.0275(12) 0.0517(15) -0.0168(11) 0.0041(10) -0.0050(10) F9 0.0351(15) 0.0289(13) 0.0382(14) 0.0088(11) -0.0160(11) -0.0138(12) F10 0.0367(15) 0.0265(12) 0.0380(13) -0.0134(10) 0.0032(11) -0.0183(11) F11 0.0346(15) 0.0341(14) 0.0206(11) -0.0037(10) -0.0002(10) 0.0027(12) F12 0.0173(12) 0.0344(13) 0.0259(11) -0.0107(10) 0.0025(9) -0.0060(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.243(5) . ? C1 Au3 2.039(3) . ? C1 Au2 2.196(3) . ? C1 Au1 2.212(3) . ? C2 C3 1.493(4) . ? C2 Au2 2.432(3) . ? C2 Au1 2.451(3) . ? C3 C6 1.532(5) . ? C3 C5 1.533(5) . ? C3 C4 1.542(4) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? Au1 P1 2.2899(9) . ? Au1 Au3 3.26827(19) . ? Au1 Au2 3.2730(2) . ? P1 C7 1.892(4) . ? P1 C15 1.899(3) . ? P1 C11 1.906(4) . ? C7 C9 1.531(5) . ? C7 C8 1.538(6) . ? C7 C10 1.542(5) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C13 1.535(5) . ? C11 C14 1.541(5) . ? C11 C12 1.549(5) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C18 1.534(5) . ? C15 C17 1.544(5) . ? C15 C16 1.546(5) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? Au2 P2 2.2821(9) . ? Au2 Au3 3.2940(2) . ? P2 C23 1.891(3) . ? P2 C27 1.893(3) . ? P2 C19 1.895(3) . ? C19 C20 1.531(5) . ? C19 C21 1.541(5) . ? C19 C22 1.543(5) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C26 1.531(5) . ? C23 C24 1.540(5) . ? C23 C25 1.549(5) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C29 1.533(5) . ? C27 C28 1.538(5) . ? C27 C30 1.549(5) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? Au3 P3 2.3079(8) . ? P3 C31 1.891(3) . ? P3 C39 1.897(4) . ? P3 C35 1.901(3) . ? C31 C33 1.532(5) . ? C31 C32 1.538(5) . ? C31 C34 1.545(5) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C37 1.533(5) . ? C35 C36 1.535(5) . ? C35 C38 1.539(5) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C40 1.532(5) . ? C39 C41 1.534(5) . ? C39 C42 1.546(5) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? Sb1 F2 1.866(2) . ? Sb1 F5 1.869(2) . ? Sb1 F1 1.872(2) . ? Sb1 F6 1.876(2) . ? Sb1 F3 1.877(2) . ? Sb1 F4 1.879(2) . ? Sb2 F10 1.866(2) . ? Sb2 F11 1.870(2) . ? Sb2 F9 1.874(2) . ? Sb2 F7 1.876(2) . ? Sb2 F8 1.879(2) . ? Sb2 F12 1.885(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 Au3 170.0(3) . . ? C2 C1 Au2 85.2(2) . . ? Au3 C1 Au2 102.05(14) . . ? C2 C1 Au1 85.5(2) . . ? Au3 C1 Au1 100.42(13) . . ? Au2 C1 Au1 95.88(12) . . ? C1 C2 C3 166.1(3) . . ? C1 C2 Au2 64.2(2) . . ? C3 C2 Au2 124.0(2) . . ? C1 C2 Au1 64.1(2) . . ? C3 C2 Au1 125.2(2) . . ? Au2 C2 Au1 84.18(10) . . ? C2 C3 C6 110.2(3) . . ? C2 C3 C5 110.1(3) . . ? C6 C3 C5 109.7(3) . . ? C2 C3 C4 106.2(3) . . ? C6 C3 C4 109.7(3) . . ? C5 C3 C4 110.8(3) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C3 C6 H6A 109.5 . . ? C3 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C3 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C1 Au1 P1 172.77(9) . . ? C1 Au1 C2 30.36(11) . . ? P1 Au1 C2 154.32(8) . . ? C1 Au1 Au3 37.84(8) . . ? P1 Au1 Au3 136.17(2) . . ? C2 Au1 Au3 68.01(8) . . ? C1 Au1 Au2 41.88(9) . . ? P1 Au1 Au2 143.41(2) . . ? C2 Au1 Au2 47.66(8) . . ? Au3 Au1 Au2 60.474(5) . . ? C7 P1 C15 110.45(16) . . ? C7 P1 C11 110.67(17) . . ? C15 P1 C11 111.21(16) . . ? C7 P1 Au1 111.00(12) . . ? C15 P1 Au1 108.12(12) . . ? C11 P1 Au1 105.25(11) . . ? C9 C7 C8 106.8(3) . . ? C9 C7 C10 108.4(3) . . ? C8 C7 C10 109.9(3) . . ? C9 C7 P1 109.5(3) . . ? C8 C7 P1 109.4(3) . . ? C10 C7 P1 112.7(2) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C13 C11 C14 109.3(3) . . ? C13 C11 C12 109.1(3) . . ? C14 C11 C12 106.1(3) . . ? C13 C11 P1 114.2(2) . . ? C14 C11 P1 108.7(3) . . ? C12 C11 P1 109.1(3) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C18 C15 C17 109.6(3) . . ? C18 C15 C16 108.8(3) . . ? C17 C15 C16 104.6(3) . . ? C18 C15 P1 113.4(3) . . ? C17 C15 P1 109.2(2) . . ? C16 C15 P1 110.8(2) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C1 Au2 P2 171.05(9) . . ? C1 Au2 C2 30.62(11) . . ? P2 Au2 C2 158.30(8) . . ? C1 Au2 Au1 42.25(8) . . ? P2 Au2 Au1 138.33(2) . . ? C2 Au2 Au1 48.17(8) . . ? C1 Au2 Au3 37.25(8) . . ? P2 Au2 Au3 133.82(2) . . ? C2 Au2 Au3 67.73(8) . . ? Au1 Au2 Au3 59.693(4) . . ? C23 P2 C27 110.94(15) . . ? C23 P2 C19 111.57(16) . . ? C27 P2 C19 110.64(15) . . ? C23 P2 Au2 108.26(11) . . ? C27 P2 Au2 107.52(12) . . ? C19 P2 Au2 107.74(12) . . ? C20 C19 C21 109.7(3) . . ? C20 C19 C22 109.6(3) . . ? C21 C19 C22 105.3(3) . . ? C20 C19 P2 113.5(2) . . ? C21 C19 P2 109.6(2) . . ? C22 C19 P2 108.8(2) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C26 C23 C24 108.4(3) . . ? C26 C23 C25 106.6(3) . . ? C24 C23 C25 109.0(3) . . ? C26 C23 P2 110.2(2) . . ? C24 C23 P2 113.4(2) . . ? C25 C23 P2 109.0(2) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C29 C27 C28 109.1(3) . . ? C29 C27 C30 108.9(3) . . ? C28 C27 C30 105.5(3) . . ? C29 C27 P2 114.8(3) . . ? C28 C27 P2 108.9(2) . . ? C30 C27 P2 109.2(2) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C1 Au3 P3 172.98(10) . . ? C1 Au3 Au1 41.73(9) . . ? P3 Au3 Au1 138.29(2) . . ? C1 Au3 Au2 40.70(10) . . ? P3 Au3 Au2 146.13(2) . . ? Au1 Au3 Au2 59.834(5) . . ? C31 P3 C39 111.34(16) . . ? C31 P3 C35 109.76(15) . . ? C39 P3 C35 110.84(16) . . ? C31 P3 Au3 110.32(11) . . ? C39 P3 Au3 103.76(10) . . ? C35 P3 Au3 110.71(10) . . ? C33 C31 C32 110.2(3) . . ? C33 C31 C34 108.0(3) . . ? C32 C31 C34 105.5(3) . . ? C33 C31 P3 114.6(2) . . ? C32 C31 P3 108.9(2) . . ? C34 C31 P3 109.3(2) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C37 C35 C36 108.8(3) . . ? C37 C35 C38 109.4(3) . . ? C36 C35 C38 105.9(3) . . ? C37 C35 P3 113.3(2) . . ? C36 C35 P3 111.1(3) . . ? C38 C35 P3 108.0(2) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C40 C39 C41 109.9(3) . . ? C40 C39 C42 108.7(3) . . ? C41 C39 C42 105.7(3) . . ? C40 C39 P3 114.7(2) . . ? C41 C39 P3 108.5(2) . . ? C42 C39 P3 109.0(2) . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? F2 Sb1 F5 179.03(13) . . ? F2 Sb1 F1 90.73(11) . . ? F5 Sb1 F1 89.85(12) . . ? F2 Sb1 F6 89.72(13) . . ? F5 Sb1 F6 89.50(12) . . ? F1 Sb1 F6 90.94(11) . . ? F2 Sb1 F3 91.03(13) . . ? F5 Sb1 F3 89.74(12) . . ? F1 Sb1 F3 90.20(11) . . ? F6 Sb1 F3 178.62(12) . . ? F2 Sb1 F4 89.57(11) . . ? F5 Sb1 F4 89.87(12) . . ? F1 Sb1 F4 179.02(11) . . ? F6 Sb1 F4 90.00(11) . . ? F3 Sb1 F4 88.86(10) . . ? F10 Sb2 F11 90.78(12) . . ? F10 Sb2 F9 90.16(11) . . ? F11 Sb2 F9 178.90(12) . . ? F10 Sb2 F7 179.16(11) . . ? F11 Sb2 F7 89.81(12) . . ? F9 Sb2 F7 89.24(12) . . ? F10 Sb2 F8 90.93(10) . . ? F11 Sb2 F8 90.31(11) . . ? F9 Sb2 F8 90.24(12) . . ? F7 Sb2 F8 89.67(10) . . ? F10 Sb2 F12 90.33(10) . . ? F11 Sb2 F12 89.50(10) . . ? F9 Sb2 F12 89.92(11) . . ? F7 Sb2 F12 89.08(10) . . ? F8 Sb2 F12 178.73(10) . . ? 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 Au3 C1 C2 C3 8(3) . . . . ? Au2 C1 C2 C3 -129.0(15) . . . . ? Au1 C1 C2 C3 134.8(15) . . . . ? Au3 C1 C2 Au2 136.9(18) . . . . ? Au1 C1 C2 Au2 -96.29(11) . . . . ? Au3 C1 C2 Au1 -126.8(18) . . . . ? Au2 C1 C2 Au1 96.29(11) . . . . ? C1 C2 C3 C6 -101.0(15) . . . . ? Au2 C2 C3 C6 136.6(2) . . . . ? Au1 C2 C3 C6 27.6(4) . . . . ? C1 C2 C3 C5 137.8(14) . . . . ? Au2 C2 C3 C5 15.4(4) . . . . ? Au1 C2 C3 C5 -93.7(3) . . . . ? C1 C2 C3 C4 17.8(16) . . . . ? Au2 C2 C3 C4 -104.6(3) . . . . ? Au1 C2 C3 C4 146.4(3) . . . . ? Au3 C1 Au1 C2 171.9(3) . . . . ? Au2 C1 Au1 C2 -84.7(2) . . . . ? C2 C1 Au1 Au3 -171.9(3) . . . . ? Au2 C1 Au1 Au3 103.44(16) . . . . ? C2 C1 Au1 Au2 84.7(2) . . . . ? Au3 C1 Au1 Au2 -103.44(16) . . . . ? C3 C2 Au1 C1 -167.9(4) . . . . ? Au2 C2 Au1 C1 64.1(2) . . . . ? C1 C2 Au1 P1 168.22(18) . . . . ? C3 C2 Au1 P1 0.3(4) . . . . ? Au2 C2 Au1 P1 -127.71(14) . . . . ? C1 C2 Au1 Au3 5.4(2) . . . . ? C3 C2 Au1 Au3 -162.5(3) . . . . ? Au2 C2 Au1 Au3 69.44(7) . . . . ? C1 C2 Au1 Au2 -64.1(2) . . . . ? C3 C2 Au1 Au2 128.0(3) . . . . ? C2 Au1 P1 C7 165.7(2) . . . . ? Au3 Au1 P1 C7 -37.56(14) . . . . ? Au2 Au1 P1 C7 64.52(14) . . . . ? C2 Au1 P1 C15 44.4(2) . . . . ? Au3 Au1 P1 C15 -158.87(11) . . . . ? Au2 Au1 P1 C15 -56.78(12) . . . . ? C2 Au1 P1 C11 -74.5(2) . . . . ? Au3 Au1 P1 C11 82.21(12) . . . . ? Au2 Au1 P1 C11 -175.71(11) . . . . ? C15 P1 C7 C9 -166.3(3) . . . . ? C11 P1 C7 C9 -42.7(3) . . . . ? Au1 P1 C7 C9 73.7(3) . . . . ? C15 P1 C7 C8 76.9(3) . . . . ? C11 P1 C7 C8 -159.5(2) . . . . ? Au1 P1 C7 C8 -43.0(3) . . . . ? C15 P1 C7 C10 -45.6(3) . . . . ? C11 P1 C7 C10 78.0(3) . . . . ? Au1 P1 C7 C10 -165.6(3) . . . . ? C7 P1 C11 C13 -47.0(3) . . . . ? C15 P1 C11 C13 76.1(3) . . . . ? Au1 P1 C11 C13 -167.0(2) . . . . ? C7 P1 C11 C14 -169.4(2) . . . . ? C15 P1 C11 C14 -46.2(3) . . . . ? Au1 P1 C11 C14 70.6(2) . . . . ? C7 P1 C11 C12 75.3(3) . . . . ? C15 P1 C11 C12 -161.5(2) . . . . ? Au1 P1 C11 C12 -44.7(3) . . . . ? C7 P1 C15 C18 80.6(3) . . . . ? C11 P1 C15 C18 -42.7(3) . . . . ? Au1 P1 C15 C18 -157.8(2) . . . . ? C7 P1 C15 C17 -156.9(3) . . . . ? C11 P1 C15 C17 79.8(3) . . . . ? Au1 P1 C15 C17 -35.2(3) . . . . ? C7 P1 C15 C16 -42.1(3) . . . . ? C11 P1 C15 C16 -165.4(2) . . . . ? Au1 P1 C15 C16 79.5(3) . . . . ? Au3 C1 Au2 C2 -173.0(3) . . . . ? Au1 C1 Au2 C2 85.0(2) . . . . ? C2 C1 Au2 Au1 -85.0(2) . . . . ? Au3 C1 Au2 Au1 102.00(16) . . . . ? C2 C1 Au2 Au3 173.0(3) . . . . ? Au1 C1 Au2 Au3 -102.00(16) . . . . ? C3 C2 Au2 C1 166.9(4) . . . . ? Au1 C2 Au2 C1 -64.0(2) . . . . ? C1 C2 Au2 P2 -178.48(18) . . . . ? C3 C2 Au2 P2 -11.5(4) . . . . ? Au1 C2 Au2 P2 117.51(18) . . . . ? C1 C2 Au2 Au1 64.0(2) . . . . ? C3 C2 Au2 Au1 -129.0(3) . . . . ? C1 C2 Au2 Au3 -4.56(19) . . . . ? C3 C2 Au2 Au3 162.4(3) . . . . ? Au1 C2 Au2 Au3 -68.58(6) . . . . ? P1 Au1 Au2 C1 -172.20(13) . . . . ? C2 Au1 Au2 C1 42.92(16) . . . . ? Au3 Au1 Au2 C1 -43.30(12) . . . . ? C1 Au1 Au2 P2 166.63(13) . . . . ? P1 Au1 Au2 P2 -5.57(5) . . . . ? C2 Au1 Au2 P2 -150.45(10) . . . . ? Au3 Au1 Au2 P2 123.33(3) . . . . ? C1 Au1 Au2 C2 -42.92(16) . . . . ? P1 Au1 Au2 C2 144.88(11) . . . . ? Au3 Au1 Au2 C2 -86.22(10) . . . . ? C1 Au1 Au2 Au3 43.30(12) . . . . ? P1 Au1 Au2 Au3 -128.90(4) . . . . ? C2 Au1 Au2 Au3 86.22(10) . . . . ? C2 Au2 P2 C23 50.6(2) . . . . ? Au1 Au2 P2 C23 146.89(11) . . . . ? Au3 Au2 P2 C23 -121.62(11) . . . . ? C2 Au2 P2 C27 -69.4(2) . . . . ? Au1 Au2 P2 C27 26.96(12) . . . . ? Au3 Au2 P2 C27 118.46(11) . . . . ? C2 Au2 P2 C19 171.4(2) . . . . ? Au1 Au2 P2 C19 -92.31(12) . . . . ? Au3 Au2 P2 C19 -0.82(12) . . . . ? C23 P2 C19 C20 -79.1(3) . . . . ? C27 P2 C19 C20 44.9(3) . . . . ? Au2 P2 C19 C20 162.2(2) . . . . ? C23 P2 C19 C21 43.9(3) . . . . ? C27 P2 C19 C21 167.9(2) . . . . ? Au2 P2 C19 C21 -74.8(3) . . . . ? C23 P2 C19 C22 158.6(2) . . . . ? C27 P2 C19 C22 -77.4(3) . . . . ? Au2 P2 C19 C22 39.9(2) . . . . ? C27 P2 C23 C26 42.9(3) . . . . ? C19 P2 C23 C26 166.8(2) . . . . ? Au2 P2 C23 C26 -74.8(2) . . . . ? C27 P2 C23 C24 -78.7(3) . . . . ? C19 P2 C23 C24 45.1(3) . . . . ? Au2 P2 C23 C24 163.5(2) . . . . ? C27 P2 C23 C25 159.5(2) . . . . ? C19 P2 C23 C25 -76.6(3) . . . . ? Au2 P2 C23 C25 41.8(3) . . . . ? C23 P2 C27 C29 46.5(3) . . . . ? C19 P2 C27 C29 -77.9(3) . . . . ? Au2 P2 C27 C29 164.7(2) . . . . ? C23 P2 C27 C28 169.2(2) . . . . ? C19 P2 C27 C28 44.8(3) . . . . ? Au2 P2 C27 C28 -72.6(3) . . . . ? C23 P2 C27 C30 -76.1(3) . . . . ? C19 P2 C27 C30 159.6(2) . . . . ? Au2 P2 C27 C30 42.1(3) . . . . ? C2 C1 Au3 Au1 125.7(18) . . . . ? Au2 C1 Au3 Au1 -98.38(15) . . . . ? C2 C1 Au3 Au2 -135.9(18) . . . . ? Au1 C1 Au3 Au2 98.38(15) . . . . ? P1 Au1 Au3 C1 -173.79(15) . . . . ? C2 Au1 Au3 C1 -4.43(17) . . . . ? Au2 Au1 Au3 C1 48.26(14) . . . . ? C1 Au1 Au3 P3 169.44(14) . . . . ? P1 Au1 Au3 P3 -4.35(5) . . . . ? C2 Au1 Au3 P3 165.01(9) . . . . ? Au2 Au1 Au3 P3 -142.30(3) . . . . ? C1 Au1 Au3 Au2 -48.26(14) . . . . ? P1 Au1 Au3 Au2 137.95(3) . . . . ? C2 Au1 Au3 Au2 -52.69(8) . . . . ? P2 Au2 Au3 C1 -179.28(14) . . . . ? C2 Au2 Au3 C1 3.84(16) . . . . ? Au1 Au2 Au3 C1 -49.62(14) . . . . ? C1 Au2 Au3 P3 -177.27(14) . . . . ? P2 Au2 Au3 P3 3.45(5) . . . . ? C2 Au2 Au3 P3 -173.44(9) . . . . ? Au1 Au2 Au3 P3 133.11(4) . . . . ? C1 Au2 Au3 Au1 49.62(14) . . . . ? P2 Au2 Au3 Au1 -129.66(3) . . . . ? C2 Au2 Au3 Au1 53.45(8) . . . . ? Au1 Au3 P3 C31 171.26(12) . . . . ? Au2 Au3 P3 C31 62.82(13) . . . . ? Au1 Au3 P3 C39 -69.40(12) . . . . ? Au2 Au3 P3 C39 -177.83(11) . . . . ? Au1 Au3 P3 C35 49.56(13) . . . . ? Au2 Au3 P3 C35 -58.88(13) . . . . ? C39 P3 C31 C33 76.1(3) . . . . ? C35 P3 C31 C33 -47.0(3) . . . . ? Au3 P3 C31 C33 -169.2(2) . . . . ? C39 P3 C31 C32 -160.0(2) . . . . ? C35 P3 C31 C32 76.9(3) . . . . ? Au3 P3 C31 C32 -45.3(3) . . . . ? C39 P3 C31 C34 -45.2(3) . . . . ? C35 P3 C31 C34 -168.3(2) . . . . ? Au3 P3 C31 C34 69.4(3) . . . . ? C31 P3 C35 C37 81.6(3) . . . . ? C39 P3 C35 C37 -41.8(3) . . . . ? Au3 P3 C35 C37 -156.4(2) . . . . ? C31 P3 C35 C36 -41.3(3) . . . . ? C39 P3 C35 C36 -164.7(2) . . . . ? Au3 P3 C35 C36 80.8(2) . . . . ? C31 P3 C35 C38 -157.0(3) . . . . ? C39 P3 C35 C38 79.6(3) . . . . ? Au3 P3 C35 C38 -35.0(3) . . . . ? C31 P3 C39 C40 -47.0(3) . . . . ? C35 P3 C39 C40 75.5(3) . . . . ? Au3 P3 C39 C40 -165.7(2) . . . . ? C31 P3 C39 C41 -170.4(2) . . . . ? C35 P3 C39 C41 -47.9(3) . . . . ? Au3 P3 C39 C41 71.0(2) . . . . ? C31 P3 C39 C42 75.0(3) . . . . ? C35 P3 C39 C42 -162.5(2) . . . . ? Au3 P3 C39 C42 -43.6(2) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 29.71 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 3.488 _refine_diff_density_min -2.314 _refine_diff_density_rms 0.157 #===END data_6 _database_code_depnum_ccdc_archive 'CCDC 755021' #TrackingRef 'gold-alkynes-merged.cif' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C50 H108 Au4 P4, C H2 Cl2, 2(F6 Sb)' _chemical_formula_sum 'C51 H110 Au4 Cl2 F12 P4 Sb2' _chemical_formula_weight 2177.54 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 17.9014(9) _cell_length_b 25.4210(12) _cell_length_c 15.5739(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7087.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9921 _cell_measurement_theta_min 3.076 _cell_measurement_theta_max 29.340 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 2.041 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4144 _exptl_absorpt_coefficient_mu 9.228 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5952 _exptl_absorpt_correction_T_max 0.7459 _exptl_absorpt_process_details SADABS-2007/4 _exptl_special_details ; ? ; _diffrn_ambient_temperature 100 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.366 _diffrn_detector_type 'Bruker-AXS SMART APEX' _diffrn_measurement_details 'frames, 0.3\% width' _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker-AXS Kappa' _diffrn_measurement_method '\w & \f scans' _diffrn_measurement_specimen_support ; glass fibre ; _diffrn_radiation_collimation '0.5 mm double pinhole' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe X-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71074 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 40 _diffrn_source_power 2 _diffrn_source_size '0.4 x 8 mm fine focus' _diffrn_source_target Mo _diffrn_source_type 'Bruker-AXS KFF Mo 2K 90\% Ceramic' _diffrn_source_voltage 50 _diffrn_reflns_number 46468 _diffrn_reflns_av_R_equivalents 0.0538 _diffrn_reflns_av_sigmaI/netI 0.0673 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.56 _diffrn_reflns_theta_max 27.48 _reflns_number_total 15578 _reflns_number_gt 12866 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex II (Bruker-AXS, 2007)' _computing_cell_refinement 'Apex II (Bruker-AXS, 2007)' _computing_data_reduction ; SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; C atoms C10, C22, C41, C42, C44 were described by the EADP command. Bond length C39-C44 was fixed to 1.54 Ang. The occupancy of disordered atoms C51 and Cl2 was allowed to freely refine and found to be 69:31. C-Cl bond lengths in the DCM were fixed to 1.77 Ang and C51A, C51B, Cl2A and Cl2B were described by the EADP command. Due to size and packing of ions, voids are present in the structure but they were found to contain no molecules of solvent. While the shapes of the elipsoids of some of the F and C atoms are abnormally shaped, attempts to model the disorder did not provide a stable refinement. 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^)+(0.0231P)^2^+134.1512P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.499(8) _refine_ls_number_reflns 15578 _refine_ls_number_parameters 678 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0705 _refine_ls_R_factor_gt 0.0498 _refine_ls_wR_factor_ref 0.1072 _refine_ls_wR_factor_gt 0.0992 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.062 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.7902(7) 0.3995(4) 0.2188(9) 0.018(3) Uani 1 1 d . . . C2 C 0.8315(8) 0.4202(5) 0.2745(9) 0.020(3) Uani 1 1 d . . . Au1 Au 0.73494(3) 0.365035(19) 0.12130(3) 0.01708(11) Uani 1 1 d . . . P1 P 0.6708(2) 0.32403(14) 0.0125(2) 0.0192(7) Uani 1 1 d . . . C3 C 0.6827(8) 0.3627(6) -0.0910(8) 0.024(3) Uani 1 1 d . . . C4 C 0.7100(11) 0.2539(7) 0.0012(12) 0.043(3) Uani 1 1 d . . . C5 C 0.5674(9) 0.3235(6) 0.0428(11) 0.029(4) Uani 1 1 d . . . C6 C 0.7632(8) 0.3543(8) -0.1257(11) 0.038(4) Uani 1 1 d . . . H6A H 0.7670 0.3193 -0.1518 0.057 Uiso 1 1 calc R . . H6B H 0.7989 0.3570 -0.0782 0.057 Uiso 1 1 calc R . . H6C H 0.7745 0.3812 -0.1688 0.057 Uiso 1 1 calc R . . C7 C 0.6268(10) 0.3489(6) -0.1622(12) 0.042(4) Uani 1 1 d . . . H7A H 0.6340 0.3727 -0.2110 0.063 Uiso 1 1 calc R . . H7B H 0.5758 0.3526 -0.1403 0.063 Uiso 1 1 calc R . . H7C H 0.6350 0.3125 -0.1809 0.063 Uiso 1 1 calc R . . C8 C 0.6780(10) 0.4231(6) -0.0709(12) 0.042(4) Uani 1 1 d . . . H8A H 0.7102 0.4313 -0.0218 0.063 Uiso 1 1 calc R . . H8B H 0.6262 0.4325 -0.0572 0.063 Uiso 1 1 calc R . . H8C H 0.6946 0.4431 -0.1211 0.063 Uiso 1 1 calc R . . C9 C 0.7937(9) 0.2570(6) 0.0044(12) 0.039(4) Uani 1 1 d . . . H9A H 0.8148 0.2217 -0.0019 0.059 Uiso 1 1 calc R . . H9B H 0.8093 0.2719 0.0597 0.059 Uiso 1 1 calc R . . H9C H 0.8117 0.2795 -0.0423 0.059 Uiso 1 1 calc R . . C10 C 0.6851(9) 0.2281(5) -0.0808(11) 0.031(3) Uani 1 1 d . . . H10A H 0.7078 0.1931 -0.0852 0.047 Uiso 1 1 calc R . . H10B H 0.7007 0.2496 -0.1298 0.047 Uiso 1 1 calc R . . H10C H 0.6306 0.2247 -0.0808 0.047 Uiso 1 1 calc R . . C11 C 0.6859(9) 0.2217(5) 0.0770(11) 0.031(3) Uani 1 1 d . . . H11A H 0.6337 0.2110 0.0697 0.047 Uiso 1 1 calc R . . H11B H 0.6908 0.2426 0.1295 0.047 Uiso 1 1 calc R . . H11C H 0.7175 0.1903 0.0814 0.047 Uiso 1 1 calc R . . C12 C 0.5356(8) 0.3795(6) 0.0331(11) 0.032(4) Uani 1 1 d . . . H12A H 0.5351 0.3893 -0.0277 0.048 Uiso 1 1 calc R . . H12B H 0.5668 0.4043 0.0652 0.048 Uiso 1 1 calc R . . H12C H 0.4845 0.3805 0.0557 0.048 Uiso 1 1 calc R . . C13 C 0.5210(8) 0.2850(6) -0.0099(10) 0.027(3) Uani 1 1 d . . . H13A H 0.4685 0.2874 0.0076 0.041 Uiso 1 1 calc R . . H13B H 0.5392 0.2492 -0.0002 0.041 Uiso 1 1 calc R . . H13C H 0.5255 0.2938 -0.0710 0.041 Uiso 1 1 calc R . . C14 C 0.5640(10) 0.3088(7) 0.1406(11) 0.040(4) Uani 1 1 d . . . H14A H 0.5118 0.3069 0.1591 0.060 Uiso 1 1 calc R . . H14B H 0.5902 0.3357 0.1741 0.060 Uiso 1 1 calc R . . H14C H 0.5881 0.2746 0.1496 0.060 Uiso 1 1 calc R . . Au2 Au 0.90616(2) 0.453982(17) 0.35250(4) 0.01634(9) Uani 1 1 d . . . P2 P 0.99899(19) 0.49230(13) 0.4333(2) 0.0179(7) Uani 1 1 d . . . C15 C 0.9775(8) 0.5660(5) 0.4443(10) 0.023(3) Uani 1 1 d . . . C16 C 1.0021(8) 0.4608(8) 0.5414(10) 0.040(5) Uani 1 1 d . . . C17 C 1.0898(9) 0.4826(8) 0.3742(11) 0.042(3) Uani 1 1 d . . . C18 C 1.0464(8) 0.5984(6) 0.4694(12) 0.033(4) Uani 1 1 d . . . H18A H 1.0850 0.5945 0.4253 0.050 Uiso 1 1 calc R . . H18B H 1.0657 0.5860 0.5247 0.050 Uiso 1 1 calc R . . H18C H 1.0325 0.6356 0.4742 0.050 Uiso 1 1 calc R . . C19 C 0.9480(7) 0.5853(5) 0.3601(9) 0.023(2) Uani 1 1 d . . . H19A H 0.9331 0.6223 0.3657 0.034 Uiso 1 1 calc R . . H19B H 0.9047 0.5642 0.3433 0.034 Uiso 1 1 calc R . . H19C H 0.9870 0.5822 0.3163 0.034 Uiso 1 1 calc R . . C20 C 0.9156(8) 0.5748(6) 0.5092(13) 0.040(4) Uani 1 1 d . . . H20A H 0.9108 0.6126 0.5209 0.059 Uiso 1 1 calc R . . H20B H 0.9276 0.5562 0.5625 0.059 Uiso 1 1 calc R . . H20C H 0.8684 0.5614 0.4860 0.059 Uiso 1 1 calc R . . C21 C 1.0523(9) 0.4901(6) 0.6086(9) 0.033(4) Uani 1 1 d . . . H21A H 1.0547 0.4694 0.6617 0.049 Uiso 1 1 calc R . . H21B H 1.0308 0.5247 0.6211 0.049 Uiso 1 1 calc R . . H21C H 1.1027 0.4945 0.5852 0.049 Uiso 1 1 calc R . . C22 C 0.9179(8) 0.4552(6) 0.5778(9) 0.023(2) Uani 1 1 d . . . H22A H 0.9155 0.4258 0.6184 0.034 Uiso 1 1 calc R . . H22B H 0.8836 0.4486 0.5299 0.034 Uiso 1 1 calc R . . H22C H 0.9034 0.4878 0.6070 0.034 Uiso 1 1 calc R . . C23 C 1.0311(10) 0.4039(6) 0.5335(12) 0.039(4) Uani 1 1 d . . . H23A H 1.0818 0.4042 0.5097 0.059 Uiso 1 1 calc R . . H23B H 0.9981 0.3838 0.4955 0.059 Uiso 1 1 calc R . . H23C H 1.0319 0.3874 0.5904 0.059 Uiso 1 1 calc R . . C24 C 1.1599(7) 0.4893(7) 0.4287(11) 0.034(4) Uani 1 1 d . . . H24A H 1.2037 0.4783 0.3956 0.050 Uiso 1 1 calc R . . H24B H 1.1557 0.4675 0.4804 0.050 Uiso 1 1 calc R . . H24C H 1.1652 0.5263 0.4453 0.050 Uiso 1 1 calc R . . C25 C 1.0937(9) 0.5192(7) 0.2947(10) 0.034(4) Uani 1 1 d . . . H25A H 1.0899 0.5559 0.3133 0.051 Uiso 1 1 calc R . . H25B H 1.0523 0.5110 0.2558 0.051 Uiso 1 1 calc R . . H25C H 1.1412 0.5138 0.2649 0.051 Uiso 1 1 calc R . . C26 C 1.0882(8) 0.4251(6) 0.3361(11) 0.036(4) Uani 1 1 d . . . H26A H 1.1318 0.4198 0.2990 0.054 Uiso 1 1 calc R . . H26B H 1.0424 0.4202 0.3025 0.054 Uiso 1 1 calc R . . H26C H 1.0894 0.3995 0.3832 0.054 Uiso 1 1 calc R . . Au3 Au 0.73859(3) 0.480596(16) 0.24524(3) 0.01643(10) Uani 1 1 d . . . P3 P 0.66261(17) 0.55266(11) 0.2432(3) 0.0167(6) Uani 1 1 d . . . C27 C 0.6548(8) 0.5776(5) 0.3583(10) 0.024(3) Uani 1 1 d . . . C28 C 0.7061(10) 0.6041(7) 0.1723(12) 0.040(3) Uani 1 1 d . . . C29 C 0.5695(9) 0.5301(5) 0.2014(10) 0.028(2) Uani 1 1 d . . . C30 C 0.6044(9) 0.5403(6) 0.4105(10) 0.032(4) Uani 1 1 d . . . H30A H 0.6164 0.5434 0.4716 0.048 Uiso 1 1 calc R . . H30B H 0.6127 0.5040 0.3917 0.048 Uiso 1 1 calc R . . H30C H 0.5519 0.5497 0.4012 0.048 Uiso 1 1 calc R . . C31 C 0.7328(9) 0.5751(6) 0.4001(11) 0.033(4) Uani 1 1 d . . . H31A H 0.7628 0.6051 0.3807 0.049 Uiso 1 1 calc R . . H31B H 0.7575 0.5422 0.3835 0.049 Uiso 1 1 calc R . . H31C H 0.7276 0.5763 0.4627 0.049 Uiso 1 1 calc R . . C32 C 0.6235(7) 0.6326(5) 0.3660(10) 0.023(3) Uani 1 1 d . . . H32A H 0.5744 0.6341 0.3382 0.035 Uiso 1 1 calc R . . H32B H 0.6574 0.6575 0.3379 0.035 Uiso 1 1 calc R . . H32C H 0.6184 0.6419 0.4268 0.035 Uiso 1 1 calc R . . C33 C 0.7736(8) 0.6306(6) 0.2173(13) 0.040(4) Uani 1 1 d . . . H33A H 0.8024 0.6507 0.1750 0.060 Uiso 1 1 calc R . . H33B H 0.8055 0.6035 0.2430 0.060 Uiso 1 1 calc R . . H33C H 0.7555 0.6544 0.2623 0.060 Uiso 1 1 calc R . . C34 C 0.6512(8) 0.6474(5) 0.1456(10) 0.029(3) Uani 1 1 d . . . H34A H 0.6753 0.6709 0.1041 0.043 Uiso 1 1 calc R . . H34B H 0.6362 0.6676 0.1963 0.043 Uiso 1 1 calc R . . H34C H 0.6070 0.6314 0.1192 0.043 Uiso 1 1 calc R . . C35 C 0.7363(9) 0.5786(5) 0.0897(10) 0.028(4) Uani 1 1 d . . . H35A H 0.7010 0.5519 0.0695 0.042 Uiso 1 1 calc R . . H35B H 0.7847 0.5622 0.1015 0.042 Uiso 1 1 calc R . . H35C H 0.7425 0.6057 0.0454 0.042 Uiso 1 1 calc R . . C36 C 0.5506(7) 0.4753(4) 0.2404(12) 0.024(3) Uani 1 1 d . . . H36A H 0.4994 0.4655 0.2248 0.036 Uiso 1 1 calc R . . H36B H 0.5551 0.4769 0.3031 0.036 Uiso 1 1 calc R . . H36C H 0.5854 0.4489 0.2178 0.036 Uiso 1 1 calc R . . C37 C 0.5031(8) 0.5693(5) 0.2229(12) 0.031(4) Uani 1 1 d . . . H37A H 0.5170 0.6050 0.2053 0.046 Uiso 1 1 calc R . . H37B H 0.4932 0.5688 0.2848 0.046 Uiso 1 1 calc R . . H37C H 0.4581 0.5584 0.1918 0.046 Uiso 1 1 calc R . . C38 C 0.5726(9) 0.5222(6) 0.1035(10) 0.032(4) Uani 1 1 d . . . H38A H 0.5258 0.5063 0.0838 0.048 Uiso 1 1 calc R . . H38B H 0.6145 0.4990 0.0891 0.048 Uiso 1 1 calc R . . H38C H 0.5796 0.5563 0.0753 0.048 Uiso 1 1 calc R . . Au4 Au 0.74345(3) 0.367774(19) 0.34450(3) 0.01911(11) Uani 1 1 d . . . P4 P 0.6830(2) 0.32070(15) 0.4490(3) 0.0247(9) Uani 1 1 d . . . C39 C 0.7338(10) 0.3354(7) 0.5532(11) 0.044(4) Uani 1 1 d D . . C40 C 0.5817(10) 0.3396(6) 0.4522(12) 0.040(5) Uani 1 1 d . . . C41 C 0.6919(9) 0.2484(6) 0.4198(10) 0.028(2) Uani 1 1 d . . . C42 C 0.7146(10) 0.3873(7) 0.5818(12) 0.040(3) Uani 1 1 d . . . H42A H 0.7366 0.3937 0.6385 0.060 Uiso 1 1 calc R . . H42B H 0.6601 0.3905 0.5855 0.060 Uiso 1 1 calc R . . H42C H 0.7339 0.4133 0.5409 0.060 Uiso 1 1 calc R . . C43 C 0.7135(15) 0.2935(8) 0.6280(14) 0.070(7) Uani 1 1 d . . . H43A H 0.7185 0.2577 0.6055 0.104 Uiso 1 1 calc R . . H43B H 0.6621 0.2993 0.6473 0.104 Uiso 1 1 calc R . . H43C H 0.7478 0.2983 0.6765 0.104 Uiso 1 1 calc R . . C44 C 0.8174(9) 0.3343(7) 0.5369(12) 0.043(3) Uani 1 1 d D . . H44A H 0.8298 0.3596 0.4916 0.064 Uiso 1 1 calc R . . H44B H 0.8323 0.2990 0.5188 0.064 Uiso 1 1 calc R . . H44C H 0.8439 0.3438 0.5897 0.064 Uiso 1 1 calc R . . C45 C 0.5420(12) 0.3215(9) 0.5344(16) 0.070(7) Uani 1 1 d . . . H45A H 0.5590 0.3430 0.5829 0.105 Uiso 1 1 calc R . . H45B H 0.5539 0.2845 0.5454 0.105 Uiso 1 1 calc R . . H45C H 0.4879 0.3255 0.5275 0.105 Uiso 1 1 calc R . . C46 C 0.5756(13) 0.4000(7) 0.4535(14) 0.062(7) Uani 1 1 d . . . H46A H 0.5230 0.4102 0.4489 0.093 Uiso 1 1 calc R . . H46B H 0.6036 0.4146 0.4051 0.093 Uiso 1 1 calc R . . H46C H 0.5963 0.4134 0.5075 0.093 Uiso 1 1 calc R . . C47 C 0.5416(11) 0.3229(9) 0.372(2) 0.083(9) Uani 1 1 d . . . H47A H 0.5761 0.3246 0.3230 0.124 Uiso 1 1 calc R . . H47B H 0.4992 0.3463 0.3615 0.124 Uiso 1 1 calc R . . H47C H 0.5236 0.2867 0.3786 0.124 Uiso 1 1 calc R . . C48 C 0.6392(13) 0.2124(6) 0.4689(15) 0.063(6) Uani 1 1 d . . . H48A H 0.6470 0.1760 0.4505 0.095 Uiso 1 1 calc R . . H48B H 0.5874 0.2227 0.4572 0.095 Uiso 1 1 calc R . . H48C H 0.6491 0.2154 0.5306 0.095 Uiso 1 1 calc R . . C49 C 0.7743(12) 0.2315(8) 0.4267(16) 0.065(6) Uani 1 1 d . . . H49A H 0.7981 0.2345 0.3703 0.097 Uiso 1 1 calc R . . H49B H 0.7769 0.1950 0.4465 0.097 Uiso 1 1 calc R . . H49C H 0.8001 0.2544 0.4678 0.097 Uiso 1 1 calc R . . C50 C 0.6713(13) 0.2413(6) 0.3243(14) 0.061(6) Uani 1 1 d . . . H50A H 0.6935 0.2086 0.3027 0.091 Uiso 1 1 calc R . . H50B H 0.6906 0.2712 0.2911 0.091 Uiso 1 1 calc R . . H50C H 0.6169 0.2397 0.3184 0.091 Uiso 1 1 calc R . . Sb1 Sb 0.32055(7) 0.41571(7) 0.19833(12) 0.0689(5) Uani 1 1 d . . . F2 F 0.3806(7) 0.4653(6) 0.1354(9) 0.081(4) Uani 1 1 d . . . F3 F 0.4063(8) 0.3919(8) 0.2500(17) 0.166(11) Uani 1 1 d . . . F5 F 0.2591(8) 0.3768(7) 0.264(2) 0.221(18) Uani 1 1 d . . . F4 F 0.3359(11) 0.3737(8) 0.0993(13) 0.131(7) Uani 1 1 d . . . F1 F 0.3053(12) 0.4700(6) 0.2777(14) 0.151(10) Uani 1 1 d . . . F6 F 0.2372(9) 0.4457(11) 0.1370(17) 0.163(10) Uani 1 1 d . . . Sb2 Sb 0.96283(5) 0.28173(3) 0.73654(8) 0.02372(19) Uani 1 1 d . . . F10 F 1.0589(5) 0.3038(4) 0.7120(11) 0.081(5) Uani 1 1 d . . . F12 F 0.9276(5) 0.3511(3) 0.7271(7) 0.036(2) Uani 1 1 d . . . F11 F 0.9455(8) 0.2694(5) 0.6221(8) 0.077(4) Uani 1 1 d . . . F9 F 0.9815(10) 0.2925(3) 0.8496(9) 0.099(6) Uani 1 1 d . . . F8 F 0.9972(4) 0.2120(3) 0.7482(7) 0.039(2) Uani 1 1 d . . . F7 F 0.8673(5) 0.2587(3) 0.7615(9) 0.061(4) Uani 1 1 d . . . Cl1 Cl 0.9433(3) 0.3080(2) 0.3441(5) 0.0726(14) Uani 1 1 d D . . C51A C 0.9071(11) 0.2842(10) 0.2417(11) 0.042(3) Uani 0.669(12) 1 d PD A 1 H51A H 0.8529 0.2912 0.2366 0.050 Uiso 0.669(12) 1 calc PR A 1 H51B H 0.9159 0.2459 0.2353 0.050 Uiso 0.669(12) 1 calc PR A 1 Cl2A Cl 0.9604(7) 0.3218(4) 0.1605(7) 0.0726(14) Uani 0.669(12) 1 d PD A 1 C51B C 0.931(2) 0.298(2) 0.2325(13) 0.042(3) Uani 0.331(12) 1 d PD A 2 H51C H 0.9367 0.2599 0.2179 0.050 Uiso 0.331(12) 1 calc PR A 2 H51D H 0.8819 0.3102 0.2131 0.050 Uiso 0.331(12) 1 calc PR A 2 Cl2B Cl 1.0039(13) 0.3351(7) 0.1856(15) 0.0726(14) Uani 0.331(12) 1 d PD A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.014(6) 0.011(5) 0.029(8) 0.006(5) -0.005(5) 0.007(5) C2 0.023(7) 0.011(6) 0.024(8) 0.004(5) 0.003(6) -0.003(5) Au1 0.0168(2) 0.0161(2) 0.0184(2) -0.0059(2) -0.0044(2) 0.0020(2) P1 0.0175(17) 0.0206(17) 0.0195(18) -0.0079(14) -0.0030(14) 0.0012(14) C3 0.020(7) 0.047(9) 0.004(6) 0.000(6) -0.002(5) -0.013(7) C4 0.049(8) 0.041(7) 0.038(7) -0.011(6) -0.021(6) 0.008(6) C5 0.043(10) 0.017(7) 0.027(8) 0.002(6) -0.012(8) 0.004(7) C6 0.009(6) 0.073(12) 0.033(9) -0.008(8) 0.004(6) -0.007(7) C7 0.052(10) 0.043(9) 0.030(10) 0.002(8) -0.023(9) -0.014(8) C8 0.045(10) 0.032(9) 0.048(11) 0.009(8) -0.013(9) -0.005(8) C9 0.043(10) 0.038(9) 0.038(10) -0.028(8) -0.020(8) 0.019(8) C10 0.035(6) 0.014(5) 0.045(7) -0.010(5) -0.002(5) 0.003(4) C11 0.035(6) 0.014(5) 0.045(7) -0.010(5) -0.002(5) 0.003(4) C12 0.019(7) 0.040(9) 0.037(9) -0.009(7) 0.000(7) 0.006(7) C13 0.015(7) 0.039(8) 0.028(9) -0.010(7) -0.005(6) -0.007(6) C14 0.032(9) 0.044(10) 0.043(12) -0.002(8) 0.014(8) -0.013(8) Au2 0.0150(2) 0.01686(19) 0.0171(2) 0.0002(2) -0.0031(2) -0.00193(18) P2 0.0159(16) 0.0207(16) 0.0171(17) 0.0021(13) -0.0050(14) -0.0034(13) C15 0.020(7) 0.016(6) 0.031(8) -0.007(6) 0.009(6) -0.001(5) C16 0.020(8) 0.086(14) 0.015(7) 0.025(8) -0.005(6) -0.010(9) C17 0.026(7) 0.069(10) 0.030(7) -0.001(7) 0.011(6) 0.014(7) C18 0.022(8) 0.035(8) 0.044(10) 0.006(7) -0.014(7) -0.006(6) C19 0.025(5) 0.024(4) 0.020(5) -0.004(4) 0.001(4) -0.003(4) C20 0.013(7) 0.034(8) 0.072(14) 0.001(8) 0.001(8) -0.012(6) C21 0.041(9) 0.046(9) 0.011(7) 0.000(6) -0.013(7) 0.000(7) C22 0.025(5) 0.024(4) 0.020(5) -0.004(4) 0.001(4) -0.003(4) C23 0.044(10) 0.031(8) 0.044(11) 0.012(8) 0.007(9) 0.003(8) C24 0.010(6) 0.056(10) 0.035(9) -0.025(8) 0.006(6) 0.001(7) C25 0.027(8) 0.056(10) 0.020(8) 0.001(7) 0.016(6) 0.008(8) C26 0.026(7) 0.042(8) 0.039(11) -0.022(8) -0.010(8) 0.010(7) Au3 0.0158(2) 0.01142(17) 0.0220(3) -0.0003(2) 0.0002(2) 0.00350(17) P3 0.0163(14) 0.0107(12) 0.0231(18) -0.0011(15) -0.0010(15) 0.0050(11) C27 0.037(8) 0.012(5) 0.023(8) 0.002(6) -0.009(7) -0.002(5) C28 0.045(7) 0.040(6) 0.035(7) 0.006(5) -0.012(6) 0.002(6) C29 0.035(6) 0.021(5) 0.027(6) 0.005(4) 0.003(5) 0.003(4) C30 0.041(9) 0.027(7) 0.028(8) 0.004(6) 0.012(7) 0.007(7) C31 0.029(9) 0.035(9) 0.034(9) 0.001(7) -0.006(7) -0.005(7) C32 0.022(6) 0.013(5) 0.036(9) -0.006(6) 0.012(6) -0.005(5) C33 0.033(8) 0.028(7) 0.059(13) 0.004(7) 0.000(8) -0.027(6) C34 0.029(8) 0.019(7) 0.038(9) 0.011(6) 0.007(7) -0.003(6) C35 0.036(9) 0.011(6) 0.037(9) 0.002(6) 0.020(7) 0.011(6) C36 0.016(6) 0.017(5) 0.038(8) -0.009(7) -0.010(7) 0.004(5) C37 0.030(7) 0.018(6) 0.045(11) -0.006(7) 0.000(8) -0.003(5) C38 0.036(9) 0.029(7) 0.031(9) -0.009(7) -0.014(7) -0.004(6) Au4 0.0208(2) 0.0168(2) 0.0198(2) 0.0027(2) 0.0022(2) 0.00162(19) P4 0.032(2) 0.0215(19) 0.020(2) 0.0045(15) 0.0005(16) -0.0009(16) C39 0.075(13) 0.036(9) 0.023(8) 0.006(7) 0.007(9) -0.004(9) C40 0.037(10) 0.037(9) 0.046(11) 0.034(8) 0.026(8) 0.013(8) C41 0.035(6) 0.021(5) 0.027(6) 0.005(4) 0.003(5) 0.003(4) C42 0.045(7) 0.040(6) 0.035(7) 0.006(5) -0.012(6) 0.002(6) C43 0.13(2) 0.046(11) 0.035(11) 0.019(9) -0.010(13) -0.001(12) C44 0.049(8) 0.041(7) 0.038(7) -0.011(6) -0.021(6) 0.008(6) C45 0.060(14) 0.076(15) 0.074(17) 0.023(13) 0.046(13) 0.023(12) C46 0.087(16) 0.044(11) 0.056(13) 0.018(9) 0.022(12) 0.056(11) C47 0.039(11) 0.081(16) 0.13(3) -0.034(17) -0.042(14) 0.004(11) C48 0.101(18) 0.018(8) 0.070(15) 0.008(9) 0.033(13) -0.009(10) C49 0.064(14) 0.053(12) 0.077(17) -0.022(11) 0.000(12) 0.030(11) C50 0.094(16) 0.016(8) 0.073(16) -0.014(8) -0.031(13) 0.002(8) Sb1 0.0275(6) 0.0930(11) 0.0863(12) -0.0468(9) 0.0202(7) -0.0177(7) F2 0.063(8) 0.118(11) 0.063(9) -0.010(8) -0.009(7) -0.028(8) F3 0.061(9) 0.171(16) 0.27(3) 0.158(19) -0.065(14) -0.033(10) F5 0.050(8) 0.133(14) 0.48(5) 0.17(2) 0.081(17) 0.001(9) F4 0.147(16) 0.151(17) 0.094(15) -0.038(12) 0.010(13) -0.010(13) F1 0.201(19) 0.074(10) 0.18(2) -0.066(11) 0.130(17) -0.036(11) F6 0.060(10) 0.24(3) 0.18(3) -0.024(19) -0.029(12) 0.007(13) Sb2 0.0253(4) 0.0155(3) 0.0304(5) 0.0030(5) -0.0055(5) -0.0013(3) F10 0.022(5) 0.046(6) 0.176(17) 0.036(8) 0.016(7) -0.012(4) F12 0.049(5) 0.025(4) 0.033(5) 0.009(4) -0.011(5) 0.001(3) F11 0.128(11) 0.063(7) 0.040(6) -0.014(6) -0.014(8) 0.063(8) F9 0.227(17) 0.019(5) 0.052(7) 0.005(5) -0.082(11) 0.008(7) F8 0.033(4) 0.023(4) 0.060(7) -0.001(5) 0.004(5) 0.004(3) F7 0.035(5) 0.029(5) 0.120(12) -0.010(6) 0.018(6) 0.001(4) Cl1 0.077(3) 0.057(3) 0.084(4) 0.005(3) 0.020(3) 0.011(2) C51A 0.026(7) 0.069(10) 0.030(7) -0.001(7) 0.011(6) 0.014(7) Cl2A 0.077(3) 0.057(3) 0.084(4) 0.005(3) 0.020(3) 0.011(2) C51B 0.026(7) 0.069(10) 0.030(7) -0.001(7) 0.011(6) 0.014(7) Cl2B 0.077(3) 0.057(3) 0.084(4) 0.005(3) 0.020(3) 0.011(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 C1 C2 1.254(18) . ? C1 Au1 2.014(13) . ? C1 Au4 2.277(14) . ? C1 Au3 2.296(11) . ? C2 Au2 2.000(14) . ? C2 Au3 2.309(13) . ? C2 Au4 2.334(13) . ? Au1 P1 2.297(4) . ? P1 C3 1.900(14) . ? P1 C5 1.911(17) . ? P1 C4 1.923(18) . ? C3 C7 1.534(19) . ? C3 C6 1.554(19) . ? C3 C8 1.57(2) . ? C4 C11 1.50(2) . ? C4 C9 1.50(2) . ? C4 C10 1.50(2) . ? C5 C13 1.52(2) . ? C5 C12 1.54(2) . ? C5 C14 1.57(2) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? Au2 P2 2.301(3) . ? P2 C16 1.866(15) . ? P2 C17 1.885(16) . ? P2 C15 1.920(14) . ? C15 C19 1.50(2) . ? C15 C20 1.52(2) . ? C15 C18 1.535(19) . ? C16 C23 1.54(2) . ? C16 C21 1.57(2) . ? C16 C22 1.62(2) . ? C17 C24 1.52(2) . ? C17 C25 1.55(2) . ? C17 C26 1.58(2) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? Au3 P3 2.282(3) . ? P3 C29 1.879(16) . ? P3 C28 1.880(18) . ? P3 C27 1.906(16) . ? C27 C32 1.511(16) . ? C27 C31 1.54(2) . ? C27 C30 1.54(2) . ? C28 C34 1.53(2) . ? C28 C35 1.54(2) . ? C28 C33 1.55(2) . ? C29 C38 1.54(2) . ? C29 C36 1.558(18) . ? C29 C37 1.586(19) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? Au4 P4 2.291(4) . ? P4 C40 1.878(17) . ? P4 C39 1.898(19) . ? P4 C41 1.900(15) . ? C39 C42 1.44(2) . ? C39 C44 1.518(16) . ? C39 C43 1.62(2) . ? C40 C47 1.50(3) . ? C40 C45 1.54(2) . ? C40 C46 1.54(2) . ? C41 C48 1.52(2) . ? C41 C49 1.54(2) . ? C41 C50 1.54(3) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? Sb1 F5 1.801(17) . ? Sb1 F3 1.836(13) . ? Sb1 F1 1.873(14) . ? Sb1 F4 1.896(18) . ? Sb1 F2 1.924(14) . ? Sb1 F6 1.93(2) . ? Sb2 F9 1.814(12) . ? Sb2 F11 1.836(12) . ? Sb2 F7 1.848(9) . ? Sb2 F10 1.849(9) . ? Sb2 F12 1.879(7) . ? Sb2 F8 1.884(7) . ? Cl1 C51B 1.77(2) . ? Cl1 C51A 1.825(17) . ? C51A Cl2A 1.850(16) . ? C51A H51A 0.9900 . ? C51A H51B 0.9900 . ? C51B Cl2B 1.767(19) . ? C51B H51C 0.9900 . ? C51B H51D 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 Au1 173.3(11) . . ? C2 C1 Au4 76.7(9) . . ? Au1 C1 Au4 108.2(5) . . ? C2 C1 Au3 74.8(8) . . ? Au1 C1 Au3 109.1(5) . . ? Au4 C1 Au3 90.9(5) . . ? C1 C2 Au2 173.3(12) . . ? C1 C2 Au3 73.6(8) . . ? Au2 C2 Au3 108.4(5) . . ? C1 C2 Au4 71.7(8) . . ? Au2 C2 Au4 114.4(6) . . ? Au3 C2 Au4 89.2(5) . . ? C1 Au1 P1 178.5(4) . . ? C3 P1 C5 108.8(6) . . ? C3 P1 C4 111.2(8) . . ? C5 P1 C4 111.7(8) . . ? C3 P1 Au1 109.6(4) . . ? C5 P1 Au1 107.8(5) . . ? C4 P1 Au1 107.8(5) . . ? C7 C3 C6 108.8(12) . . ? C7 C3 C8 109.5(13) . . ? C6 C3 C8 104.7(13) . . ? C7 C3 P1 115.0(10) . . ? C6 C3 P1 109.1(11) . . ? C8 C3 P1 109.3(10) . . ? C11 C4 C9 106.8(15) . . ? C11 C4 C10 110.2(15) . . ? C9 C4 C10 110.3(15) . . ? C11 C4 P1 109.3(12) . . ? C9 C4 P1 108.2(12) . . ? C10 C4 P1 112.0(11) . . ? C13 C5 C12 109.8(13) . . ? C13 C5 C14 110.5(13) . . ? C12 C5 C14 107.5(14) . . ? C13 C5 P1 113.5(11) . . ? C12 C5 P1 109.1(11) . . ? C14 C5 P1 106.2(11) . . ? C3 C6 H6A 109.5 . . ? C3 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C3 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C3 C7 H7A 109.5 . . ? C3 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C3 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C4 C10 H10A 109.5 . . ? C4 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C4 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C4 C11 H11A 109.5 . . ? C4 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C4 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C5 C12 H12A 109.5 . . ? C5 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C5 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C5 C13 H13A 109.5 . . ? C5 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C5 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C5 C14 H14A 109.5 . . ? C5 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C5 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C2 Au2 P2 175.3(4) . . ? C16 P2 C17 111.1(8) . . ? C16 P2 C15 110.1(8) . . ? C17 P2 C15 110.2(7) . . ? C16 P2 Au2 109.5(5) . . ? C17 P2 Au2 107.5(6) . . ? C15 P2 Au2 108.5(5) . . ? C19 C15 C20 106.1(12) . . ? C19 C15 C18 109.2(12) . . ? C20 C15 C18 109.8(13) . . ? C19 C15 P2 108.2(9) . . ? C20 C15 P2 110.6(10) . . ? C18 C15 P2 112.7(10) . . ? C23 C16 C21 107.8(13) . . ? C23 C16 C22 105.0(13) . . ? C21 C16 C22 110.1(13) . . ? C23 C16 P2 109.9(12) . . ? C21 C16 P2 114.6(11) . . ? C22 C16 P2 109.1(10) . . ? C24 C17 C25 110.0(15) . . ? C24 C17 C26 109.1(13) . . ? C25 C17 C26 104.9(13) . . ? C24 C17 P2 115.0(11) . . ? C25 C17 P2 110.5(11) . . ? C26 C17 P2 106.8(12) . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C15 C19 H19A 109.5 . . ? C15 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C15 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C16 C21 H21A 109.5 . . ? C16 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C16 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C16 C22 H22A 109.5 . . ? C16 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C16 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C16 C23 H23A 109.5 . . ? C16 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C16 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C17 C24 H24A 109.5 . . ? C17 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C17 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C17 C25 H25A 109.5 . . ? C17 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C17 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C17 C26 H26A 109.5 . . ? C17 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C17 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? P3 Au3 C1 163.4(3) . . ? P3 Au3 C2 165.0(3) . . ? C1 Au3 C2 31.6(4) . . ? C29 P3 C28 112.1(7) . . ? C29 P3 C27 111.3(7) . . ? C28 P3 C27 110.6(7) . . ? C29 P3 Au3 106.8(4) . . ? C28 P3 Au3 108.6(6) . . ? C27 P3 Au3 107.3(4) . . ? C32 C27 C31 109.9(11) . . ? C32 C27 C30 108.1(12) . . ? C31 C27 C30 106.4(12) . . ? C32 C27 P3 114.2(10) . . ? C31 C27 P3 108.5(11) . . ? C30 C27 P3 109.5(9) . . ? C34 C28 C35 107.5(14) . . ? C34 C28 C33 108.0(14) . . ? C35 C28 C33 106.7(14) . . ? C34 C28 P3 113.1(12) . . ? C35 C28 P3 110.2(11) . . ? C33 C28 P3 111.1(12) . . ? C38 C29 C36 106.1(12) . . ? C38 C29 C37 108.6(12) . . ? C36 C29 C37 108.5(11) . . ? C38 C29 P3 110.5(10) . . ? C36 C29 P3 109.3(9) . . ? C37 C29 P3 113.6(10) . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C27 C31 H31A 109.5 . . ? C27 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C27 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C27 C32 H32A 109.5 . . ? C27 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C27 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C28 C33 H33A 109.5 . . ? C28 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C28 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C28 C34 H34A 109.5 . . ? C28 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C28 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C28 C35 H35A 109.5 . . ? C28 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C28 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C29 C36 H36A 109.5 . . ? C29 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C29 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C29 C37 H37A 109.5 . . ? C29 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C29 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C29 C38 H38A 109.5 . . ? C29 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C29 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C1 Au4 P4 165.8(3) . . ? C1 Au4 C2 31.5(4) . . ? P4 Au4 C2 161.5(4) . . ? C40 P4 C39 112.9(8) . . ? C40 P4 C41 109.6(8) . . ? C39 P4 C41 110.8(7) . . ? C40 P4 Au4 109.9(5) . . ? C39 P4 Au4 106.2(5) . . ? C41 P4 Au4 107.2(5) . . ? C42 C39 C44 107.8(15) . . ? C42 C39 C43 109.2(15) . . ? C44 C39 C43 109.3(16) . . ? C42 C39 P4 109.4(12) . . ? C44 C39 P4 109.0(12) . . ? C43 C39 P4 112.3(13) . . ? C47 C40 C45 113(2) . . ? C47 C40 C46 105.1(16) . . ? C45 C40 C46 104.7(15) . . ? C47 C40 P4 111.5(14) . . ? C45 C40 P4 113.1(13) . . ? C46 C40 P4 108.9(13) . . ? C48 C41 C49 113.1(16) . . ? C48 C41 C50 105.4(15) . . ? C49 C41 C50 105.3(16) . . ? C48 C41 P4 114.1(11) . . ? C49 C41 P4 109.5(12) . . ? C50 C41 P4 108.9(10) . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C39 C43 H43A 109.5 . . ? C39 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C39 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C39 C44 H44A 109.5 . . ? C39 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C39 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C40 C45 H45A 109.5 . . ? C40 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C40 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C40 C46 H46A 109.5 . . ? C40 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C40 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C40 C47 H47A 109.5 . . ? C40 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C40 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C41 C48 H48A 109.5 . . ? C41 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C41 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C41 C49 H49A 109.5 . . ? C41 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C41 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C41 C50 H50A 109.5 . . ? C41 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C41 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? F5 Sb1 F3 94.6(9) . . ? F5 Sb1 F1 86.6(11) . . ? F3 Sb1 F1 94.3(12) . . ? F5 Sb1 F4 104.0(12) . . ? F3 Sb1 F4 92.9(11) . . ? F1 Sb1 F4 166.7(9) . . ? F5 Sb1 F2 172.4(9) . . ? F3 Sb1 F2 88.4(6) . . ? F1 Sb1 F2 86.3(7) . . ? F4 Sb1 F2 82.7(7) . . ? F5 Sb1 F6 91.6(10) . . ? F3 Sb1 F6 173.8(9) . . ? F1 Sb1 F6 85.5(11) . . ? F4 Sb1 F6 86.1(10) . . ? F2 Sb1 F6 85.4(8) . . ? F9 Sb2 F11 178.6(5) . . ? F9 Sb2 F7 90.8(7) . . ? F11 Sb2 F7 89.7(7) . . ? F9 Sb2 F10 89.0(8) . . ? F11 Sb2 F10 90.5(7) . . ? F7 Sb2 F10 179.2(5) . . ? F9 Sb2 F12 89.7(4) . . ? F11 Sb2 F12 91.6(4) . . ? F7 Sb2 F12 90.2(4) . . ? F10 Sb2 F12 90.6(4) . . ? F9 Sb2 F8 89.4(5) . . ? F11 Sb2 F8 89.3(5) . . ? F7 Sb2 F8 89.1(4) . . ? F10 Sb2 F8 90.1(4) . . ? F12 Sb2 F8 178.8(5) . . ? Cl1 C51A Cl2A 104.0(10) . . ? Cl1 C51A H51A 110.9 . . ? Cl2A C51A H51A 110.9 . . ? Cl1 C51A H51B 110.9 . . ? Cl2A C51A H51B 110.9 . . ? H51A C51A H51B 109.0 . . ? Cl2B C51B Cl1 103.7(15) . . ? Cl2B C51B H51C 111.0 . . ? Cl1 C51B H51C 111.0 . . ? Cl2B C51B H51D 111.0 . . ? Cl1 C51B H51D 111.0 . . ? H51C C51B H51D 109.0 . . ? 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 Au4 C1 C2 Au3 -94.6(3) . . . . ? Au3 C1 C2 Au4 94.6(3) . . . . ? C5 P1 C3 C7 -46.6(13) . . . . ? C4 P1 C3 C7 76.8(13) . . . . ? Au1 P1 C3 C7 -164.2(10) . . . . ? C5 P1 C3 C6 -169.0(10) . . . . ? C4 P1 C3 C6 -45.7(12) . . . . ? Au1 P1 C3 C6 73.4(10) . . . . ? C5 P1 C3 C8 77.0(11) . . . . ? C4 P1 C3 C8 -159.6(11) . . . . ? Au1 P1 C3 C8 -40.6(11) . . . . ? C3 P1 C4 C11 -168.7(10) . . . . ? C5 P1 C4 C11 -47.0(13) . . . . ? Au1 P1 C4 C11 71.2(12) . . . . ? C3 P1 C4 C9 75.4(13) . . . . ? C5 P1 C4 C9 -162.9(12) . . . . ? Au1 P1 C4 C9 -44.7(14) . . . . ? C3 P1 C4 C10 -46.4(15) . . . . ? C5 P1 C4 C10 75.3(15) . . . . ? Au1 P1 C4 C10 -166.5(12) . . . . ? C3 P1 C5 C13 77.2(12) . . . . ? C4 P1 C5 C13 -45.9(13) . . . . ? Au1 P1 C5 C13 -164.1(10) . . . . ? C3 P1 C5 C12 -45.7(12) . . . . ? C4 P1 C5 C12 -168.7(11) . . . . ? Au1 P1 C5 C12 73.1(11) . . . . ? C3 P1 C5 C14 -161.3(10) . . . . ? C4 P1 C5 C14 75.7(12) . . . . ? Au1 P1 C5 C14 -42.5(11) . . . . ? C16 P2 C15 C19 -159.4(9) . . . . ? C17 P2 C15 C19 77.8(11) . . . . ? Au2 P2 C15 C19 -39.7(10) . . . . ? C16 P2 C15 C20 -43.6(13) . . . . ? C17 P2 C15 C20 -166.4(11) . . . . ? Au2 P2 C15 C20 76.2(11) . . . . ? C16 P2 C15 C18 79.7(12) . . . . ? C17 P2 C15 C18 -43.1(13) . . . . ? Au2 P2 C15 C18 -160.5(10) . . . . ? C17 P2 C16 C23 -49.1(13) . . . . ? C15 P2 C16 C23 -171.4(10) . . . . ? Au2 P2 C16 C23 69.5(11) . . . . ? C17 P2 C16 C21 72.4(15) . . . . ? C15 P2 C16 C21 -49.8(14) . . . . ? Au2 P2 C16 C21 -169.0(11) . . . . ? C17 P2 C16 C22 -163.7(11) . . . . ? C15 P2 C16 C22 74.0(13) . . . . ? Au2 P2 C16 C22 -45.1(13) . . . . ? C16 P2 C17 C24 -41.6(16) . . . . ? C15 P2 C17 C24 80.6(14) . . . . ? Au2 P2 C17 C24 -161.4(12) . . . . ? C16 P2 C17 C25 -166.9(12) . . . . ? C15 P2 C17 C25 -44.7(14) . . . . ? Au2 P2 C17 C25 73.4(13) . . . . ? C16 P2 C17 C26 79.6(13) . . . . ? C15 P2 C17 C26 -158.2(10) . . . . ? Au2 P2 C17 C26 -40.1(11) . . . . ? C2 C1 Au3 P3 -178.5(9) . . . . ? Au1 C1 Au3 P3 7.2(16) . . . . ? Au4 C1 Au3 P3 -102.5(12) . . . . ? Au1 C1 Au3 C2 -174.3(12) . . . . ? Au4 C1 Au3 C2 76.0(9) . . . . ? C1 C2 Au3 P3 178.4(10) . . . . ? Au2 C2 Au3 P3 -8.3(17) . . . . ? Au4 C2 Au3 P3 107.2(12) . . . . ? Au2 C2 Au3 C1 173.3(12) . . . . ? Au4 C2 Au3 C1 -71.2(8) . . . . ? C1 Au3 P3 C29 21.3(13) . . . . ? C2 Au3 P3 C29 -155.7(14) . . . . ? C1 Au3 P3 C28 -99.7(13) . . . . ? C2 Au3 P3 C28 83.3(14) . . . . ? C1 Au3 P3 C27 140.7(13) . . . . ? C2 Au3 P3 C27 -36.3(14) . . . . ? C29 P3 C27 C32 -78.6(10) . . . . ? C28 P3 C27 C32 46.6(12) . . . . ? Au3 P3 C27 C32 164.9(8) . . . . ? C29 P3 C27 C31 158.4(9) . . . . ? C28 P3 C27 C31 -76.4(11) . . . . ? Au3 P3 C27 C31 42.0(10) . . . . ? C29 P3 C27 C30 42.7(11) . . . . ? C28 P3 C27 C30 167.9(10) . . . . ? Au3 P3 C27 C30 -73.8(10) . . . . ? C29 P3 C28 C34 46.0(14) . . . . ? C27 P3 C28 C34 -78.7(13) . . . . ? Au3 P3 C28 C34 163.8(11) . . . . ? C29 P3 C28 C35 -74.3(13) . . . . ? C27 P3 C28 C35 161.0(10) . . . . ? Au3 P3 C28 C35 43.5(12) . . . . ? C29 P3 C28 C33 167.7(11) . . . . ? C27 P3 C28 C33 43.0(14) . . . . ? Au3 P3 C28 C33 -74.5(13) . . . . ? C28 P3 C29 C38 42.7(12) . . . . ? C27 P3 C29 C38 167.0(9) . . . . ? Au3 P3 C29 C38 -76.2(10) . . . . ? C28 P3 C29 C36 159.1(11) . . . . ? C27 P3 C29 C36 -76.6(11) . . . . ? Au3 P3 C29 C36 40.2(11) . . . . ? C28 P3 C29 C37 -79.6(13) . . . . ? C27 P3 C29 C37 44.7(12) . . . . ? Au3 P3 C29 C37 161.5(9) . . . . ? C2 C1 Au4 P4 -162.2(10) . . . . ? Au1 C1 Au4 P4 13.1(16) . . . . ? Au3 C1 Au4 P4 123.6(11) . . . . ? Au1 C1 Au4 C2 175.4(11) . . . . ? Au3 C1 Au4 C2 -74.1(8) . . . . ? Au2 C2 Au4 C1 -177.1(12) . . . . ? Au3 C2 Au4 C1 73.0(8) . . . . ? C1 C2 Au4 P4 166.3(8) . . . . ? Au2 C2 Au4 P4 -10.8(15) . . . . ? Au3 C2 Au4 P4 -120.7(9) . . . . ? C1 Au4 P4 C40 -79.2(14) . . . . ? C2 Au4 P4 C40 131.0(12) . . . . ? C1 Au4 P4 C39 158.3(13) . . . . ? C2 Au4 P4 C39 8.5(12) . . . . ? C1 Au4 P4 C41 39.8(14) . . . . ? C2 Au4 P4 C41 -110.0(11) . . . . ? C40 P4 C39 C42 -45.9(14) . . . . ? C41 P4 C39 C42 -169.3(12) . . . . ? Au4 P4 C39 C42 74.7(12) . . . . ? C40 P4 C39 C44 -163.4(11) . . . . ? C41 P4 C39 C44 73.2(13) . . . . ? Au4 P4 C39 C44 -42.9(12) . . . . ? C40 P4 C39 C43 75.4(15) . . . . ? C41 P4 C39 C43 -47.9(15) . . . . ? Au4 P4 C39 C43 -164.0(12) . . . . ? C39 P4 C40 C47 -174.7(14) . . . . ? C41 P4 C40 C47 -50.6(15) . . . . ? Au4 P4 C40 C47 66.9(15) . . . . ? C39 P4 C40 C45 -46.2(17) . . . . ? C41 P4 C40 C45 77.9(17) . . . . ? Au4 P4 C40 C45 -164.6(14) . . . . ? C39 P4 C40 C46 69.8(13) . . . . ? C41 P4 C40 C46 -166.1(12) . . . . ? Au4 P4 C40 C46 -48.6(14) . . . . ? C40 P4 C41 C48 -46.1(16) . . . . ? C39 P4 C41 C48 79.2(15) . . . . ? Au4 P4 C41 C48 -165.3(13) . . . . ? C40 P4 C41 C49 -174.0(13) . . . . ? C39 P4 C41 C49 -48.7(15) . . . . ? Au4 P4 C41 C49 66.8(13) . . . . ? C40 P4 C41 C50 71.4(14) . . . . ? C39 P4 C41 C50 -163.3(13) . . . . ? Au4 P4 C41 C50 -47.8(13) . . . . ? C51B Cl1 C51A Cl2A -6(7) . . . . ? C51A Cl1 C51B Cl2B -179(9) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.597 _refine_diff_density_min -3.212 _refine_diff_density_rms 0.256