# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_ty024scubic _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C252 H258 Au12 O86 P14 W24' _chemical_formula_weight 11872.16 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' W W -0.8490 6.8722 '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 Cubic _symmetry_space_group_name_H-M Ia-3d loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/4, z+1/4, y+1/4' 'y, -z+1/2, x+1/2' 'y+1/4, x+3/4, -z+3/4' 'x+3/4, -z+3/4, y+1/4' '-z+3/4, y+1/4, x+3/4' 'z+1/2, x, -y+1/2' 'y+1/2, z, -x+1/2' 'z+3/4, y+1/4, -x+1/4' '-z, x+1/2, -y+1/2' 'x+3/4, z+1/4, -y+1/4' 'y+1/2, -z+1/2, -x' 'x+1/4, -z+3/4, -y+1/4' '-z+1/4, y+1/4, -x+3/4' 'x, -y+1/2, z+1/2' 'y+1/4, -x+1/4, z+3/4' 'x+1/2, -y+1/2, -z' 'y+1/4, -x+3/4, -z+1/4' '-y, -z, -x' '-x+1/2, -y, z+1/2' '-y+1/4, -x+1/4, -z+1/4' '-z, -x, -y' '-z+1/4, -y+1/4, -x+1/4' 'z+1/2, -x+1/2, -y' 'x+1/2, y+1/2, z+1/2' 'x+3/4, z+3/4, y+3/4' 'y+1/2, -z+1, x+1' 'y+3/4, x+5/4, -z+5/4' 'x+5/4, -z+5/4, y+3/4' '-z+5/4, y+3/4, x+5/4' 'z+1, x+1/2, -y+1' 'y+1, z+1/2, -x+1' 'z+5/4, y+3/4, -x+3/4' '-z+1/2, x+1, -y+1' 'x+5/4, z+3/4, -y+3/4' 'y+1, -z+1, -x+1/2' 'x+3/4, -z+5/4, -y+3/4' '-z+3/4, y+3/4, -x+5/4' 'x+1/2, -y+1, z+1' 'y+3/4, -x+3/4, z+5/4' 'x+1, -y+1, -z+1/2' 'y+3/4, -x+5/4, -z+3/4' '-y+1/2, -z+1/2, -x+1/2' '-x+1, -y+1/2, z+1' '-y+3/4, -x+3/4, -z+3/4' '-z+1/2, -x+1/2, -y+1/2' '-z+3/4, -y+3/4, -x+3/4' 'z+1, -x+1, -y+1/2' '-x, -y, -z' '-x-1/4, -z-1/4, -y-1/4' '-y, z-1/2, -x-1/2' '-y-1/4, -x-3/4, z-3/4' '-x-3/4, z-3/4, -y-1/4' 'z-3/4, -y-1/4, -x-3/4' '-z-1/2, -x, y-1/2' '-y-1/2, -z, x-1/2' '-z-3/4, -y-1/4, x-1/4' 'z, -x-1/2, y-1/2' '-x-3/4, -z-1/4, y-1/4' '-y-1/2, z-1/2, x' '-x-1/4, z-3/4, y-1/4' 'z-1/4, -y-1/4, x-3/4' '-x, y-1/2, -z-1/2' '-y-1/4, x-1/4, -z-3/4' '-x-1/2, y-1/2, z' '-y-1/4, x-3/4, z-1/4' 'y, z, x' 'x-1/2, y, -z-1/2' 'y-1/4, x-1/4, z-1/4' 'z, x, y' 'z-1/4, y-1/4, x-1/4' '-z-1/2, x-1/2, y' '-x+1/2, -y+1/2, -z+1/2' '-x+1/4, -z+1/4, -y+1/4' '-y+1/2, z, -x' '-y+1/4, -x-1/4, z-1/4' '-x-1/4, z-1/4, -y+1/4' 'z-1/4, -y+1/4, -x-1/4' '-z, -x+1/2, y' '-y, -z+1/2, x' '-z-1/4, -y+1/4, x+1/4' 'z+1/2, -x, y' '-x-1/4, -z+1/4, y+1/4' '-y, z, x+1/2' '-x+1/4, z-1/4, y+1/4' 'z+1/4, -y+1/4, x-1/4' '-x+1/2, y, -z' '-y+1/4, x+1/4, -z-1/4' '-x, y, z+1/2' '-y+1/4, x-1/4, z+1/4' 'y+1/2, z+1/2, x+1/2' 'x, y+1/2, -z' 'y+1/4, x+1/4, z+1/4' 'z+1/2, x+1/2, y+1/2' 'z+1/4, y+1/4, x+1/4' '-z, x, y+1/2' _cell_length_a 44.4487(9) _cell_length_b 44.4487(9) _cell_length_c 44.4487(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 87817(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6900 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 21.68 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.796 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 43136 _exptl_absorpt_coefficient_mu 10.349 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.1994 _exptl_absorpt_correction_T_max 0.3698 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 314711 _diffrn_reflns_av_R_equivalents 0.1293 _diffrn_reflns_av_unetI/netI 0.0378 _diffrn_reflns_limit_h_min -57 _diffrn_reflns_limit_h_max 57 _diffrn_reflns_limit_k_min -57 _diffrn_reflns_limit_k_max 57 _diffrn_reflns_limit_l_min -57 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.12 _diffrn_reflns_theta_max 27.49 _reflns_number_total 8417 _reflns_number_gt 6979 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The proposed model was refined with contributions from the solvate, ethanol, removed from the diffraction data using SQUEEZE in Platon. The total potential solvent accessible void Volume was 36734 Ang^3^ and the electron count / cell = 26924. The restraint command (isor and simu) were employed to keep thermal parameters reasonable. ; _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^)+(0.0906P)^2^+7838.5181P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8417 _refine_ls_number_parameters 302 _refine_ls_number_restraints 360 _refine_ls_R_factor_all 0.1140 _refine_ls_R_factor_gt 0.0921 _refine_ls_wR_factor_ref 0.2367 _refine_ls_wR_factor_gt 0.2235 _refine_ls_goodness_of_fit_ref 1.159 _refine_ls_restrained_S_all 1.150 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.010513(15) 0.288568(15) 0.393258(15) 0.03366(19) Uani 1 1 d U . . C1 C -0.0069(4) 0.3497(4) 0.3506(4) 0.032(3) Uani 1 1 d U . . C2 C -0.0256(4) 0.3351(4) 0.3305(4) 0.038(3) Uani 1 1 d U . . H2 H -0.0209 0.3153 0.3239 0.046 Uiso 1 1 calc R . . C3 C -0.0516(4) 0.3495(4) 0.3197(4) 0.042(3) Uani 1 1 d U . . H3 H -0.0645 0.3394 0.3060 0.051 Uiso 1 1 calc R . . C4 C -0.0583(5) 0.3785(5) 0.3293(5) 0.048(3) Uani 1 1 d U . . C5 C -0.0394(4) 0.3930(4) 0.3491(4) 0.043(3) Uani 1 1 d U . . H5 H -0.0438 0.4129 0.3555 0.051 Uiso 1 1 calc R . . C6 C -0.0146(4) 0.3790(4) 0.3593(4) 0.036(3) Uani 1 1 d U . . H6 H -0.0019 0.3893 0.3730 0.043 Uiso 1 1 calc R . . C7 C -0.0874(6) 0.3949(6) 0.3171(6) 0.067(6) Uani 1 1 d U . . H7A H -0.0896 0.4144 0.3272 0.101 Uiso 1 1 calc R . . H7B H -0.1051 0.3824 0.3213 0.101 Uiso 1 1 calc R . . H7C H -0.0855 0.3980 0.2954 0.101 Uiso 1 1 calc R . . C8 C 0.0452(4) 0.3554(4) 0.3914(4) 0.037(3) Uani 1 1 d U . . C9 C 0.0399(4) 0.3552(4) 0.4220(4) 0.041(3) Uani 1 1 d U . . H9 H 0.0252 0.3420 0.4300 0.049 Uiso 1 1 calc R . . C10 C 0.0556(4) 0.3738(4) 0.4412(5) 0.044(3) Uani 1 1 d U . . H10 H 0.0519 0.3733 0.4622 0.053 Uiso 1 1 calc R . . C11 C 0.0768(4) 0.3934(4) 0.4293(5) 0.045(3) Uani 1 1 d U . . C12 C 0.0817(4) 0.3944(4) 0.3986(4) 0.043(3) Uani 1 1 d U . . H12 H 0.0961 0.4079 0.3904 0.052 Uiso 1 1 calc R . . C13 C 0.0653(4) 0.3753(4) 0.3796(5) 0.045(3) Uani 1 1 d U . . H13 H 0.0682 0.3762 0.3585 0.054 Uiso 1 1 calc R . . C14 C 0.0963(5) 0.4125(5) 0.4500(5) 0.056(5) Uani 1 1 d U . . H14A H 0.0844 0.4191 0.4673 0.083 Uiso 1 1 calc R . . H14B H 0.1036 0.4301 0.4390 0.083 Uiso 1 1 calc R . . H14C H 0.1135 0.4006 0.4570 0.083 Uiso 1 1 calc R . . C15 C 0.0491(4) 0.3209(4) 0.3362(4) 0.033(3) Uani 1 1 d U . . C16 C 0.0754(4) 0.3052(4) 0.3431(4) 0.036(3) Uani 1 1 d U . . H16 H 0.0807 0.3012 0.3634 0.043 Uiso 1 1 calc R . . C17 C 0.0942(4) 0.2952(4) 0.3189(4) 0.037(3) Uani 1 1 d U . . H17 H 0.1118 0.2838 0.3232 0.045 Uiso 1 1 calc R . . C18 C 0.0873(4) 0.3018(4) 0.2895(4) 0.042(3) Uani 1 1 d U . . C19 C 0.0615(5) 0.3199(5) 0.2832(5) 0.048(3) Uani 1 1 d U . . H19 H 0.0571 0.3258 0.2632 0.058 Uiso 1 1 calc R . . C20 C 0.0431(4) 0.3285(4) 0.3067(4) 0.043(3) Uani 1 1 d U . . H20 H 0.0257 0.3401 0.3024 0.052 Uiso 1 1 calc R . . C21 C 0.1073(5) 0.2912(6) 0.2643(5) 0.062(5) Uani 1 1 d U . . H21A H 0.1227 0.3064 0.2603 0.092 Uiso 1 1 calc R . . H21B H 0.0952 0.2880 0.2461 0.092 Uiso 1 1 calc R . . H21C H 0.1170 0.2722 0.2700 0.092 Uiso 1 1 calc R . . O1 O 0.0000 0.2500 0.4182(4) 0.037(4) Uani 1 2 d SU . . O2 O 0.2747(4) 0.2822(4) 0.3611(4) 0.070(4) Uani 1 1 d U . . O3 O 0.1631(3) 0.2586(3) 0.3285(3) 0.045(3) Uani 1 1 d U . . O4 O 0.2240(4) 0.2723(4) 0.3268(5) 0.079(5) Uani 1 1 d U . . O5 O 0.2635(4) 0.2292(4) 0.3281(5) 0.077(5) Uani 1 1 d U . . O6 O 0.3052(3) 0.2657(3) 0.3094(3) 0.036(3) Uani 1 1 d U . . O7 O 0.1869(5) 0.2919(4) 0.2831(4) 0.078(5) Uani 1 1 d U . . O8 O 0.2439(4) 0.2474(4) 0.2853(4) 0.018(3) Uani 0.50 1 d PU . . O9 O 0.2326(5) 0.2326(5) 0.2326(5) 0.028(4) Uani 0.50 3 d SPU . . P1 P 0.02418(9) 0.32943(9) 0.36714(9) 0.0271(8) Uani 1 1 d U . . P2 P 0.2500 0.2500 0.2500 0.0245(17) Uani 1 6 d SU . . W1 W 0.266435(17) 0.271619(17) 0.325472(18) 0.0417(2) Uani 1 1 d U . . W2 W 0.19087(2) 0.255484(18) 0.30345(2) 0.0576(3) Uani 1 1 d U . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0362(4) 0.0334(3) 0.0314(3) -0.0003(3) 0.0026(3) -0.0023(3) C1 0.034(5) 0.030(5) 0.032(5) -0.002(4) 0.003(5) 0.003(5) C2 0.040(5) 0.038(5) 0.038(5) -0.003(5) 0.001(5) -0.003(5) C3 0.041(6) 0.043(6) 0.043(6) -0.001(5) 0.001(5) 0.001(5) C4 0.050(6) 0.046(6) 0.048(6) 0.004(5) 0.004(5) 0.002(5) C5 0.048(6) 0.042(6) 0.039(5) 0.001(5) 0.004(5) 0.007(5) C6 0.041(5) 0.035(5) 0.032(5) -0.002(5) 0.004(5) 0.004(5) C7 0.067(9) 0.066(9) 0.068(9) -0.004(7) 0.002(7) 0.007(7) C8 0.036(5) 0.036(5) 0.040(5) -0.002(5) -0.001(5) -0.008(5) C9 0.038(5) 0.042(5) 0.042(6) -0.002(5) 0.000(5) -0.011(5) C10 0.044(6) 0.044(6) 0.045(6) -0.002(5) 0.003(5) -0.006(5) C11 0.044(5) 0.043(5) 0.048(6) -0.006(5) 0.002(5) -0.007(5) C12 0.044(6) 0.037(5) 0.048(6) -0.004(5) 0.002(5) -0.009(5) C13 0.048(6) 0.042(6) 0.047(6) -0.002(5) 0.001(5) -0.006(5) C14 0.052(8) 0.057(8) 0.058(8) -0.010(7) 0.006(7) -0.010(7) C15 0.031(5) 0.031(5) 0.036(5) 0.003(5) 0.007(5) -0.002(5) C16 0.035(5) 0.035(5) 0.038(5) 0.009(5) 0.008(5) 0.004(5) C17 0.039(5) 0.035(5) 0.038(5) 0.009(5) 0.011(5) 0.005(5) C18 0.041(5) 0.045(5) 0.040(5) -0.001(5) 0.013(5) 0.002(5) C19 0.047(6) 0.050(6) 0.047(6) 0.001(5) 0.004(5) 0.006(5) C20 0.042(6) 0.044(6) 0.043(6) 0.002(5) 0.006(5) 0.002(5) C21 0.059(8) 0.066(8) 0.059(8) 0.004(7) 0.013(7) 0.001(7) O1 0.040(7) 0.034(7) 0.038(7) 0.000 0.000 -0.008(6) O2 0.076(7) 0.077(7) 0.056(7) 0.007(6) 0.010(6) 0.024(6) O3 0.037(5) 0.055(6) 0.042(6) 0.000(5) 0.023(5) 0.009(5) O4 0.063(8) 0.055(7) 0.118(9) 0.017(7) 0.007(7) 0.016(6) O5 0.054(7) 0.061(8) 0.116(9) 0.013(7) 0.006(7) 0.012(6) O6 0.030(5) 0.042(6) 0.035(5) 0.010(4) 0.020(4) 0.012(4) O7 0.116(9) 0.060(8) 0.059(8) 0.010(6) 0.009(7) 0.008(7) O8 0.018(6) 0.020(6) 0.016(6) 0.012(5) 0.009(5) 0.005(5) O9 0.028(4) 0.028(4) 0.028(4) 0.006(4) 0.006(4) 0.006(4) P1 0.0207(18) 0.032(2) 0.0284(19) -0.0001(15) 0.0007(15) 0.0049(15) P2 0.0245(17) 0.0245(17) 0.0245(17) 0.010(2) 0.010(2) 0.010(2) W1 0.0374(4) 0.0387(4) 0.0491(5) 0.0136(3) 0.0122(3) 0.0111(3) W2 0.0642(6) 0.0398(4) 0.0686(6) 0.0263(4) 0.0497(5) 0.0252(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 O1 2.094(9) . ? Au1 P1 2.240(4) . ? Au1 Au1 2.9915(10) 88_556 ? Au1 Au1 2.9916(10) 42_445 ? C1 C2 1.38(2) . ? C1 C6 1.40(2) . ? C1 P1 1.808(17) . ? C2 C3 1.40(3) . ? C2 H2 0.9500 . ? C3 C4 1.39(3) . ? C3 H3 0.9500 . ? C4 C5 1.37(3) . ? C4 C7 1.58(3) . ? C5 C6 1.34(3) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C13 1.36(3) . ? C8 C9 1.38(3) . ? C8 P1 1.835(18) . ? C9 C10 1.38(3) . ? C9 H9 0.9500 . ? C10 C11 1.38(3) . ? C10 H10 0.9500 . ? C11 C12 1.39(3) . ? C11 C14 1.52(3) . ? C12 C13 1.40(3) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C20 1.38(3) . ? C15 C16 1.40(2) . ? C15 P1 1.805(17) . ? C16 C17 1.43(2) . ? C16 H16 0.9500 . ? C17 C18 1.37(3) . ? C17 H17 0.9500 . ? C18 C19 1.43(3) . ? C18 C21 1.51(3) . ? C19 C20 1.38(3) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? O1 Au1 2.094(9) 44_454 ? O2 W1 1.693(18) . ? O3 W2 1.667(11) . ? O4 W1 1.888(18) . ? O4 W2 1.95(2) . ? O5 W2 1.88(2) 43 ? O5 W1 1.893(17) . ? O6 W1 1.884(10) . ? O6 W1 1.907(10) 70 ? O7 W2 1.864(17) . ? O7 W2 1.926(17) 46 ? O8 O9 1.59(2) 73 ? O8 P2 1.598(17) . ? O8 W1 2.312(19) . ? O8 W2 2.497(17) 43 ? O8 W2 2.515(17) . ? O9 P2 1.34(4) . ? O9 O8 1.59(2) 46 ? O9 O8 1.59(2) 43 ? O9 O8 1.59(2) 73 ? P2 O9 1.34(4) 73 ? P2 O8 1.598(17) 43 ? P2 O8 1.598(17) 46 ? P2 O8 1.598(17) 70 ? P2 O8 1.598(17) 67 ? P2 O8 1.598(17) 73 ? W1 O6 1.908(10) 67 ? W2 O5 1.88(2) 46 ? W2 O7 1.926(17) 43 ? W2 O8 2.497(17) 46 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Au1 P1 177.15(15) . . ? O1 Au1 Au1 77.5(3) . 88_556 ? P1 Au1 Au1 104.75(11) . 88_556 ? O1 Au1 Au1 77.5(3) . 42_445 ? P1 Au1 Au1 101.37(11) . 42_445 ? Au1 Au1 Au1 72.88(2) 88_556 42_445 ? C2 C1 C6 118.0(16) . . ? C2 C1 P1 119.2(13) . . ? C6 C1 P1 122.5(13) . . ? C1 C2 C3 120.0(17) . . ? C1 C2 H2 120.0 . . ? C3 C2 H2 120.0 . . ? C4 C3 C2 119.7(18) . . ? C4 C3 H3 120.2 . . ? C2 C3 H3 120.2 . . ? C5 C4 C3 119.9(19) . . ? C5 C4 C7 120.2(19) . . ? C3 C4 C7 119.8(19) . . ? C6 C5 C4 120.0(18) . . ? C6 C5 H5 120.0 . . ? C4 C5 H5 120.0 . . ? C5 C6 C1 122.4(17) . . ? C5 C6 H6 118.8 . . ? C1 C6 H6 118.8 . . ? 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 . . ? C13 C8 C9 119.6(17) . . ? C13 C8 P1 121.1(15) . . ? C9 C8 P1 119.3(13) . . ? C10 C9 C8 121.4(17) . . ? C10 C9 H9 119.3 . . ? C8 C9 H9 119.3 . . ? C9 C10 C11 119.1(19) . . ? C9 C10 H10 120.5 . . ? C11 C10 H10 120.5 . . ? C10 C11 C12 120.2(18) . . ? C10 C11 C14 120.6(19) . . ? C12 C11 C14 119.1(18) . . ? C11 C12 C13 119.5(18) . . ? C11 C12 H12 120.3 . . ? C13 C12 H12 120.3 . . ? C8 C13 C12 120.3(19) . . ? C8 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? 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 . . ? C20 C15 C16 119.5(16) . . ? C20 C15 P1 123.7(14) . . ? C16 C15 P1 116.7(13) . . ? C15 C16 C17 118.5(16) . . ? C15 C16 H16 120.7 . . ? C17 C16 H16 120.7 . . ? C18 C17 C16 121.1(17) . . ? C18 C17 H17 119.4 . . ? C16 C17 H17 119.4 . . ? C17 C18 C19 119.3(17) . . ? C17 C18 C21 120.5(18) . . ? C19 C18 C21 120.2(18) . . ? C20 C19 C18 118.8(19) . . ? C20 C19 H19 120.6 . . ? C18 C19 H19 120.6 . . ? C15 C20 C19 122.5(19) . . ? C15 C20 H20 118.8 . . ? C19 C20 H20 118.8 . . ? 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 . . ? Au1 O1 Au1 116.1(8) . 44_454 ? W1 O4 W2 137.1(11) . . ? W2 O5 W1 140.6(11) 43 . ? W1 O6 W1 139.7(7) . 70 ? W2 O7 W2 139.1(10) . 46 ? O9 O8 P2 49.8(14) 73 . ? O9 O8 W1 80.9(15) 73 . ? P2 O8 W1 130.6(10) . . ? O9 O8 W2 135.4(9) 73 43 ? P2 O8 W2 118.6(10) . 43 ? W1 O8 W2 95.1(6) . 43 ? O9 O8 W2 134.3(9) 73 . ? P2 O8 W2 117.7(9) . . ? W1 O8 W2 95.3(6) . . ? W2 O8 W2 90.2(5) 43 . ? P2 O9 O8 65.6(14) . 46 ? P2 O9 O8 65.6(14) . 43 ? O8 O9 O8 104.1(17) 46 43 ? P2 O9 O8 65.6(14) . 73 ? O8 O9 O8 104.1(17) 46 73 ? O8 O9 O8 104.1(17) 43 73 ? C15 P1 C1 105.3(8) . . ? C15 P1 C8 105.6(8) . . ? C1 P1 C8 108.3(8) . . ? C15 P1 Au1 113.0(6) . . ? C1 P1 Au1 114.1(6) . . ? C8 P1 Au1 110.1(6) . . ? O9 P2 O9 179.99(2) 73 . ? O9 P2 O8 115.3(7) 73 43 ? O9 P2 O8 64.7(7) . 43 ? O9 P2 O8 115.3(7) 73 46 ? O9 P2 O8 64.7(7) . 46 ? O8 P2 O8 103.1(8) 43 46 ? O9 P2 O8 64.7(7) 73 70 ? O9 P2 O8 115.3(7) . 70 ? O8 P2 O8 76.9(8) 43 70 ? O8 P2 O8 179.993(2) 46 70 ? O9 P2 O8 64.7(7) 73 67 ? O9 P2 O8 115.3(7) . 67 ? O8 P2 O8 179.998(2) 43 67 ? O8 P2 O8 77.0(8) 46 67 ? O8 P2 O8 103.1(8) 70 67 ? O9 P2 O8 64.7(7) 73 . ? O9 P2 O8 115.3(7) . . ? O8 P2 O8 77.0(8) 43 . ? O8 P2 O8 77.0(8) 46 . ? O8 P2 O8 103.0(8) 70 . ? O8 P2 O8 103.0(8) 67 . ? O9 P2 O8 115.3(7) 73 73 ? O9 P2 O8 64.7(7) . 73 ? O8 P2 O8 103.1(8) 43 73 ? O8 P2 O8 103.1(8) 46 73 ? O8 P2 O8 76.9(8) 70 73 ? O8 P2 O8 76.9(8) 67 73 ? O8 P2 O8 179.993(3) . 73 ? O2 W1 O6 101.2(7) . . ? O2 W1 O4 100.6(9) . . ? O6 W1 O4 158.2(8) . . ? O2 W1 O5 103.5(9) . . ? O6 W1 O5 86.9(6) . . ? O4 W1 O5 86.9(7) . . ? O2 W1 O6 101.6(7) . 67 ? O6 W1 O6 87.8(7) . 67 ? O4 W1 O6 89.0(6) . 67 ? O5 W1 O6 154.9(8) . 67 ? O2 W1 O8 160.9(8) . . ? O6 W1 O8 92.3(6) . . ? O4 W1 O8 66.3(8) . . ? O5 W1 O8 63.6(8) . . ? O6 W1 O8 92.2(6) 67 . ? O3 W2 O7 100.4(8) . . ? O3 W2 O5 102.8(8) . 46 ? O7 W2 O5 88.4(8) . 46 ? O3 W2 O7 102.6(7) . 43 ? O7 W2 O7 156.9(11) . 43 ? O5 W2 O7 87.2(8) 46 43 ? O3 W2 O4 99.9(8) . . ? O7 W2 O4 89.8(8) . . ? O5 W2 O4 157.2(8) 46 . ? O7 W2 O4 85.6(8) 43 . ? O3 W2 O8 156.5(6) . 46 ? O7 W2 O8 65.8(7) . 46 ? O5 W2 O8 59.7(7) 46 46 ? O7 W2 O8 92.6(7) 43 46 ? O4 W2 O8 99.0(7) . 46 ? O3 W2 O8 156.7(6) . . ? O7 W2 O8 93.3(7) . . ? O5 W2 O8 96.2(8) 46 . ? O7 W2 O8 64.7(7) 43 . ? O4 W2 O8 61.2(7) . . ? O8 W2 O8 46.7(8) 46 . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 4.411 _refine_diff_density_min -2.054 _refine_diff_density_rms 0.413 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.220 0.059 0.017 18367 13474 ' ' 2 0.717 -0.067 0.015 18367 13450 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 940031' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_ty033sia-3d _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C252 H258 Au12 Mo24 O86 P14' _chemical_formula_weight 9762.32 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 '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 Cubic _symmetry_space_group_name_H-M Ia-3d 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' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' 'y+3/4, x+1/4, -z+1/4' '-y+3/4, -x+3/4, -z+3/4' 'y+1/4, -x+1/4, z+3/4' '-y+1/4, x+3/4, z+1/4' 'x+3/4, z+1/4, -y+1/4' '-x+1/4, z+3/4, y+1/4' '-x+3/4, -z+3/4, -y+3/4' 'x+1/4, -z+1/4, y+3/4' 'z+3/4, y+1/4, -x+1/4' 'z+1/4, -y+1/4, x+3/4' '-z+1/4, y+3/4, x+1/4' '-z+3/4, -y+3/4, -x+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-x+1/2, y+1, -z+1' 'x+1, -y+1, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1, -x+1, -y+1/2' '-z+1, -x+1/2, y+1' '-z+1/2, x+1, -y+1' 'y+1/2, z+1/2, x+1/2' '-y+1/2, z+1, -x+1' 'y+1, -z+1, -x+1/2' '-y+1, -z+1/2, x+1' 'y+5/4, x+3/4, -z+3/4' '-y+5/4, -x+5/4, -z+5/4' 'y+3/4, -x+3/4, z+5/4' '-y+3/4, x+5/4, z+3/4' 'x+5/4, z+3/4, -y+3/4' '-x+3/4, z+5/4, y+3/4' '-x+5/4, -z+5/4, -y+5/4' 'x+3/4, -z+3/4, y+5/4' 'z+5/4, y+3/4, -x+3/4' 'z+3/4, -y+3/4, x+5/4' '-z+3/4, y+5/4, x+3/4' '-z+5/4, -y+5/4, -x+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' '-z, -x, -y' '-z-1/2, x-1/2, y' 'z-1/2, x, -y-1/2' 'z, -x-1/2, y-1/2' '-y, -z, -x' 'y, -z-1/2, x-1/2' '-y-1/2, z-1/2, x' 'y-1/2, z, -x-1/2' '-y-3/4, -x-1/4, z-1/4' 'y-3/4, x-3/4, z-3/4' '-y-1/4, x-1/4, -z-3/4' 'y-1/4, -x-3/4, -z-1/4' '-x-3/4, -z-1/4, y-1/4' 'x-1/4, -z-3/4, -y-1/4' 'x-3/4, z-3/4, y-3/4' '-x-1/4, z-1/4, -y-3/4' '-z-3/4, -y-1/4, x-1/4' '-z-1/4, y-1/4, -x-3/4' 'z-1/4, -y-3/4, -x-1/4' 'z-3/4, y-3/4, x-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'x+1/2, -y, z' '-x, y, z+1/2' '-z+1/2, -x+1/2, -y+1/2' '-z, x, y+1/2' 'z, x+1/2, -y' 'z+1/2, -x, y' '-y+1/2, -z+1/2, -x+1/2' 'y+1/2, -z, x' '-y, z, x+1/2' 'y, z+1/2, -x' '-y-1/4, -x+1/4, z+1/4' 'y-1/4, x-1/4, z-1/4' '-y+1/4, x+1/4, -z-1/4' 'y+1/4, -x-1/4, -z+1/4' '-x-1/4, -z+1/4, y+1/4' 'x+1/4, -z-1/4, -y+1/4' 'x-1/4, z-1/4, y-1/4' '-x+1/4, z+1/4, -y-1/4' '-z-1/4, -y+1/4, x+1/4' '-z+1/4, y+1/4, -x-1/4' 'z+1/4, -y-1/4, -x+1/4' 'z-1/4, y-1/4, x-1/4' _cell_length_a 44.1632(9) _cell_length_b 44.1632(9) _cell_length_c 44.1632(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 86135(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100 _cell_measurement_reflns_used 8426 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 19.61 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.506 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 36992 _exptl_absorpt_coefficient_mu 4.844 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6178 _exptl_absorpt_correction_T_max 0.6979 _exptl_absorpt_process_details 'SADABS; Sheldrick, 1996' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 454230 _diffrn_reflns_av_R_equivalents 0.2092 _diffrn_reflns_av_unetI/netI 0.0461 _diffrn_reflns_limit_h_min -58 _diffrn_reflns_limit_h_max 58 _diffrn_reflns_limit_k_min -58 _diffrn_reflns_limit_k_max 58 _diffrn_reflns_limit_l_min -58 _diffrn_reflns_limit_l_max 45 _diffrn_reflns_theta_min 1.13 _diffrn_reflns_theta_max 28.30 _reflns_number_total 8949 _reflns_number_gt 5720 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1063P)^2^+2615.8271P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8949 _refine_ls_number_parameters 302 _refine_ls_number_restraints 744 _refine_ls_R_factor_all 0.1252 _refine_ls_R_factor_gt 0.0638 _refine_ls_wR_factor_ref 0.2350 _refine_ls_wR_factor_gt 0.1774 _refine_ls_goodness_of_fit_ref 1.099 _refine_ls_restrained_S_all 1.090 _refine_ls_shift/su_max 0.043 _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 0.510197(10) 0.288855(10) 0.106560(10) 0.03593(16) Uani 1 1 d U . . C1 C 0.4930(3) 0.3508(3) 0.1495(3) 0.0424(17) Uani 1 1 d U . . C2 C 0.4874(3) 0.3806(3) 0.1416(3) 0.0449(19) Uani 1 1 d U . . H2 H 0.5011 0.3912 0.1289 0.054 Uiso 1 1 calc R . . C3 C 0.4614(3) 0.3948(3) 0.1524(3) 0.054(2) Uani 1 1 d U . . H3 H 0.4573 0.4151 0.1465 0.065 Uiso 1 1 calc R . . C4 C 0.4419(3) 0.3806(3) 0.1712(3) 0.052(2) Uani 1 1 d U . . C5 C 0.4483(3) 0.3509(3) 0.1805(3) 0.050(2) Uani 1 1 d U . . H5 H 0.4354 0.3410 0.1945 0.060 Uiso 1 1 calc R . . C6 C 0.4731(3) 0.3364(3) 0.1693(3) 0.0461(19) Uani 1 1 d U . . H6 H 0.4769 0.3160 0.1750 0.055 Uiso 1 1 calc R . . C7 C 0.4131(4) 0.3957(4) 0.1824(4) 0.076(4) Uani 1 1 d U . . H7A H 0.4102 0.3911 0.2039 0.113 Uiso 1 1 calc R . . H7B H 0.3958 0.3881 0.1708 0.113 Uiso 1 1 calc R . . H7C H 0.4148 0.4177 0.1797 0.113 Uiso 1 1 calc R . . C8 C 0.5490(3) 0.3206(3) 0.1639(3) 0.0418(17) Uani 1 1 d U . . C9 C 0.5418(3) 0.3266(3) 0.1939(3) 0.0486(19) Uani 1 1 d U . . H9 H 0.5236 0.3370 0.1986 0.058 Uiso 1 1 calc R . . C10 C 0.5611(3) 0.3174(3) 0.2170(3) 0.053(2) Uani 1 1 d U . . H10 H 0.5565 0.3226 0.2373 0.063 Uiso 1 1 calc R . . C11 C 0.5872(3) 0.3005(3) 0.2107(3) 0.050(2) Uani 1 1 d U . . C12 C 0.5945(3) 0.2956(3) 0.1809(3) 0.047(2) Uani 1 1 d U . . H12 H 0.6127 0.2851 0.1761 0.057 Uiso 1 1 calc R . . C13 C 0.5760(3) 0.3055(3) 0.1576(3) 0.0458(19) Uani 1 1 d U . . H13 H 0.5817 0.3019 0.1372 0.055 Uiso 1 1 calc R . . C14 C 0.6073(4) 0.2875(4) 0.2350(4) 0.064(3) Uani 1 1 d U . . H14A H 0.6142 0.2673 0.2289 0.097 Uiso 1 1 calc R . . H14B H 0.5959 0.2860 0.2540 0.097 Uiso 1 1 calc R . . H14C H 0.6249 0.3008 0.2380 0.097 Uiso 1 1 calc R . . C15 C 0.5449(3) 0.3559(3) 0.1090(3) 0.0415(17) Uani 1 1 d U . . C16 C 0.5654(3) 0.3766(3) 0.1206(3) 0.0466(19) Uani 1 1 d U . . H16 H 0.5677 0.3787 0.1419 0.056 Uiso 1 1 calc R . . C17 C 0.5827(3) 0.3943(3) 0.1012(3) 0.049(2) Uani 1 1 d U . . H17 H 0.5975 0.4076 0.1094 0.059 Uiso 1 1 calc R . . C18 C 0.5788(3) 0.3932(3) 0.0701(3) 0.048(2) Uani 1 1 d U . . C19 C 0.5572(3) 0.3743(3) 0.0589(3) 0.049(2) Uani 1 1 d U . . H19 H 0.5537 0.3741 0.0376 0.059 Uiso 1 1 calc R . . C20 C 0.5400(3) 0.3551(3) 0.0776(3) 0.0448(19) Uani 1 1 d U . . H20 H 0.5253 0.3419 0.0692 0.054 Uiso 1 1 calc R . . C21 C 0.5978(4) 0.4130(4) 0.0500(4) 0.063(3) Uani 1 1 d U . . H21A H 0.6171 0.4029 0.0458 0.095 Uiso 1 1 calc R . . H21B H 0.6017 0.4323 0.0602 0.095 Uiso 1 1 calc R . . H21C H 0.5871 0.4167 0.0309 0.095 Uiso 1 1 calc R . . Mo1 Mo 0.73390(3) 0.22769(3) 0.32580(3) 0.0568(3) Uani 1 1 d U . . Mo2 Mo 0.80922(3) 0.24655(4) 0.30364(3) 0.0731(5) Uani 1 1 d U . . O1 O 0.5000 0.2500 0.0811(3) 0.048(3) Uani 1 2 d SU . . O2 O 0.7264(3) 0.2184(3) 0.3613(3) 0.082(3) Uani 1 1 d U . . O3 O 0.8367(2) 0.2439(3) 0.3291(2) 0.067(2) Uani 1 1 d U . . O4 O 0.7763(3) 0.2278(3) 0.3259(3) 0.078(2) Uani 1 1 d U . . O5 O 0.7343(2) 0.1901(2) 0.3060(2) 0.056(2) Uani 1 1 d U . . O6 O 0.8137(3) 0.2084(3) 0.2839(3) 0.078(2) Uani 1 1 d U . . O7 O 0.8298(3) 0.2646(3) 0.2709(3) 0.078(2) Uani 1 1 d U . . O9 O 0.7850(4) 0.2437(4) 0.2531(4) 0.052(2) Uani 0.50 1 d PU . . O10 O 0.7684(4) 0.2684(4) 0.2316(4) 0.043(3) Uani 0.50 3 d SPU . . P1 P 0.52422(7) 0.33004(7) 0.13276(7) 0.0360(6) Uani 1 1 d U . . P2 P 0.7500 0.2500 0.2500 0.0393(15) Uani 1 6 d SU . . 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 0.0384(3) 0.0346(2) 0.0348(2) 0.00028(17) -0.00191(17) -0.00173(17) C1 0.045(3) 0.039(3) 0.044(3) -0.001(3) -0.004(3) 0.005(3) C2 0.045(4) 0.043(4) 0.047(4) 0.001(3) -0.002(3) 0.004(3) C3 0.055(4) 0.051(4) 0.056(4) 0.002(4) -0.003(4) 0.008(4) C4 0.051(4) 0.049(4) 0.055(4) -0.003(4) -0.002(4) 0.010(4) C5 0.049(4) 0.048(4) 0.052(4) -0.004(4) 0.004(3) 0.000(3) C6 0.047(4) 0.043(4) 0.048(4) -0.001(3) 0.002(3) 0.002(3) C7 0.070(6) 0.076(7) 0.080(7) -0.004(6) 0.007(6) 0.010(6) C8 0.045(3) 0.039(3) 0.042(3) -0.001(3) -0.004(3) 0.006(3) C9 0.050(4) 0.048(4) 0.048(4) -0.001(3) -0.004(3) 0.010(3) C10 0.054(4) 0.055(4) 0.050(4) 0.000(4) -0.006(4) 0.008(4) C11 0.052(4) 0.048(4) 0.050(4) -0.001(3) -0.009(4) 0.004(3) C12 0.047(4) 0.046(4) 0.049(4) -0.002(3) -0.011(3) 0.005(3) C13 0.047(4) 0.044(4) 0.047(4) -0.004(3) -0.007(3) 0.004(3) C14 0.066(6) 0.061(6) 0.066(6) 0.001(5) -0.017(5) 0.009(5) C15 0.045(3) 0.039(3) 0.041(3) 0.000(3) -0.002(3) 0.000(3) C16 0.048(4) 0.046(4) 0.046(4) 0.000(3) 0.000(3) -0.003(3) C17 0.050(4) 0.047(4) 0.049(4) 0.002(3) -0.002(3) -0.006(3) C18 0.049(4) 0.047(4) 0.048(4) 0.005(3) 0.000(3) -0.004(3) C19 0.052(4) 0.048(4) 0.048(4) 0.003(3) -0.002(3) 0.000(3) C20 0.046(4) 0.045(4) 0.043(3) 0.004(3) -0.001(3) -0.003(3) C21 0.060(6) 0.061(6) 0.067(6) 0.013(5) 0.000(5) -0.004(5) Mo1 0.0578(7) 0.0643(8) 0.0483(7) -0.0076(6) -0.0092(5) -0.0128(6) Mo2 0.0645(8) 0.0890(10) 0.0659(8) -0.0273(7) -0.0432(7) 0.0290(7) O1 0.054(5) 0.046(5) 0.045(5) 0.000 0.000 -0.008(5) O2 0.095(6) 0.096(6) 0.056(5) -0.003(5) -0.003(5) 0.015(5) O3 0.063(5) 0.084(5) 0.053(5) -0.006(4) -0.020(4) 0.008(4) O4 0.071(4) 0.067(4) 0.095(4) -0.014(4) -0.009(4) 0.012(4) O5 0.057(4) 0.057(4) 0.055(4) -0.017(4) -0.014(4) 0.015(4) O6 0.104(4) 0.068(4) 0.063(4) -0.012(4) -0.017(4) 0.009(4) O7 0.110(5) 0.065(4) 0.057(4) -0.016(4) -0.019(4) 0.010(4) O9 0.061(4) 0.052(4) 0.044(4) -0.016(4) -0.020(4) 0.017(4) O10 0.043(3) 0.043(3) 0.043(3) -0.014(3) -0.014(3) 0.014(3) P1 0.0369(13) 0.0356(13) 0.0354(13) -0.0008(11) -0.0039(11) 0.0015(11) P2 0.0393(15) 0.0393(15) 0.0393(15) -0.0162(18) -0.0162(18) 0.0162(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 O1 2.101(7) . ? Au1 P1 2.243(3) . ? Au1 Au1 2.9911(7) 88_565 ? Au1 Au1 2.9911(7) 63_656 ? C1 C2 1.382(17) . ? C1 C6 1.395(18) . ? C1 P1 1.812(13) . ? C2 C3 1.394(18) . ? C2 H2 0.9500 . ? C3 C4 1.35(2) . ? C3 H3 0.9500 . ? C4 C5 1.400(19) . ? C4 C7 1.52(2) . ? C5 C6 1.364(18) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C9 1.388(18) . ? C8 C13 1.391(17) . ? C8 P1 1.806(12) . ? C9 C10 1.390(18) . ? C9 H9 0.9500 . ? C10 C11 1.401(19) . ? C10 H10 0.9500 . ? C11 C12 1.372(19) . ? C11 C14 1.506(19) . ? C12 C13 1.386(17) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.387(17) . ? C15 C20 1.401(17) . ? C15 P1 1.801(13) . ? C16 C17 1.391(18) . ? C16 H16 0.9500 . ? C17 C18 1.384(19) . ? C17 H17 0.9500 . ? C18 C19 1.358(19) . ? C18 C21 1.503(19) . ? C19 C20 1.410(18) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? Mo1 O2 1.653(12) . ? Mo1 O4 1.871(12) . ? Mo1 O5 1.877(9) . ? Mo1 O7 1.917(11) 83_654 ? Mo1 O5 1.918(9) 8_645 ? Mo1 O9 2.34(2) 83_654 ? Mo2 O3 1.659(10) . ? Mo2 O6 1.878(11) 83_654 ? Mo2 O7 1.886(13) . ? Mo2 O6 1.908(11) . ? Mo2 O4 1.942(13) . ? Mo2 O9 2.478(17) . ? Mo2 O9 2.496(17) 83_654 ? O1 Au1 2.101(7) 26_554 ? O5 Mo1 1.918(9) 11_556 ? O6 Mo2 1.878(11) 80_565 ? O7 Mo1 1.917(11) 80_565 ? O9 P2 1.576(18) . ? O9 O10 1.62(2) . ? O9 Mo1 2.34(2) 80_565 ? O9 Mo2 2.497(17) 80_565 ? O10 P2 1.41(3) . ? O10 O9 1.62(2) 8_645 ? O10 O9 1.62(2) 11_556 ? P2 O10 1.41(3) 73_655 ? P2 O9 1.576(18) 80_565 ? P2 O9 1.576(18) 73_655 ? P2 O9 1.576(18) 8_645 ? P2 O9 1.576(18) 11_556 ? P2 O9 1.577(18) 83_654 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Au1 P1 176.26(13) . . ? O1 Au1 Au1 77.9(2) . 88_565 ? P1 Au1 Au1 100.93(8) . 88_565 ? O1 Au1 Au1 77.9(2) . 63_656 ? P1 Au1 Au1 105.20(8) . 63_656 ? Au1 Au1 Au1 72.749(15) 88_565 63_656 ? C2 C1 C6 118.6(12) . . ? C2 C1 P1 121.1(10) . . ? C6 C1 P1 120.2(9) . . ? C1 C2 C3 119.4(12) . . ? C1 C2 H2 120.3 . . ? C3 C2 H2 120.3 . . ? C4 C3 C2 121.7(13) . . ? C4 C3 H3 119.1 . . ? C2 C3 H3 119.1 . . ? C3 C4 C5 119.1(13) . . ? C3 C4 C7 121.8(13) . . ? C5 C4 C7 119.1(14) . . ? C6 C5 C4 119.8(13) . . ? C6 C5 H5 120.1 . . ? C4 C5 H5 120.1 . . ? C5 C6 C1 121.3(12) . . ? C5 C6 H6 119.4 . . ? C1 C6 H6 119.4 . . ? 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 . . ? C9 C8 C13 118.4(12) . . ? C9 C8 P1 122.9(10) . . ? C13 C8 P1 118.6(10) . . ? C8 C9 C10 120.4(12) . . ? C8 C9 H9 119.8 . . ? C10 C9 H9 119.8 . . ? C9 C10 C11 121.0(13) . . ? C9 C10 H10 119.5 . . ? C11 C10 H10 119.5 . . ? C12 C11 C10 117.8(12) . . ? C12 C11 C14 119.1(13) . . ? C10 C11 C14 123.2(13) . . ? C11 C12 C13 121.6(13) . . ? C11 C12 H12 119.2 . . ? C13 C12 H12 119.2 . . ? C12 C13 C8 120.7(13) . . ? C12 C13 H13 119.7 . . ? C8 C13 H13 119.7 . . ? 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 . . ? C16 C15 C20 119.0(12) . . ? C16 C15 P1 122.2(10) . . ? C20 C15 P1 118.8(9) . . ? C15 C16 C17 120.0(12) . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C18 C17 C16 121.6(13) . . ? C18 C17 H17 119.2 . . ? C16 C17 H17 119.2 . . ? C19 C18 C17 118.2(12) . . ? C19 C18 C21 122.2(13) . . ? C17 C18 C21 119.5(13) . . ? C18 C19 C20 122.1(13) . . ? C18 C19 H19 118.9 . . ? C20 C19 H19 118.9 . . ? C15 C20 C19 118.9(12) . . ? C15 C20 H20 120.6 . . ? C19 C20 H20 120.6 . . ? 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 . . ? O2 Mo1 O4 101.4(6) . . ? O2 Mo1 O5 102.9(6) . . ? O4 Mo1 O5 89.7(5) . . ? O2 Mo1 O7 99.6(6) . 83_654 ? O4 Mo1 O7 87.8(5) . 83_654 ? O5 Mo1 O7 157.4(5) . 83_654 ? O2 Mo1 O5 101.6(6) . 8_645 ? O4 Mo1 O5 156.7(5) . 8_645 ? O5 Mo1 O5 88.4(5) . 8_645 ? O7 Mo1 O5 85.1(5) 83_654 8_645 ? O2 Mo1 O9 158.9(6) . 83_654 ? O4 Mo1 O9 65.1(6) . 83_654 ? O5 Mo1 O9 93.5(5) . 83_654 ? O7 Mo1 O9 65.2(6) 83_654 83_654 ? O5 Mo1 O9 91.9(5) 8_645 83_654 ? O3 Mo2 O6 101.7(5) . 83_654 ? O3 Mo2 O7 101.4(6) . . ? O6 Mo2 O7 90.5(5) 83_654 . ? O3 Mo2 O6 99.9(5) . . ? O6 Mo2 O6 158.1(7) 83_654 . ? O7 Mo2 O6 88.5(5) . . ? O3 Mo2 O4 100.1(6) . . ? O6 Mo2 O4 86.8(5) 83_654 . ? O7 Mo2 O4 158.5(5) . . ? O6 Mo2 O4 86.1(5) . . ? O3 Mo2 O9 157.4(6) . . ? O6 Mo2 O9 94.5(6) 83_654 . ? O7 Mo2 O9 62.5(6) . . ? O6 Mo2 O9 65.8(5) . . ? O4 Mo2 O9 96.4(6) . . ? O3 Mo2 O9 156.5(6) . 83_654 ? O6 Mo2 O9 65.7(5) 83_654 83_654 ? O7 Mo2 O9 98.6(6) . 83_654 ? O6 Mo2 O9 92.8(5) . 83_654 ? O4 Mo2 O9 60.9(6) . 83_654 ? O9 Mo2 O9 45.9(8) . 83_654 ? Au1 O1 Au1 115.2(6) 26_554 . ? Mo1 O4 Mo2 138.6(7) . . ? Mo1 O5 Mo1 138.7(6) . 11_556 ? Mo2 O6 Mo2 137.9(7) 80_565 . ? Mo2 O7 Mo1 137.1(7) . 80_565 ? P2 O9 O10 52.3(11) . . ? P2 O9 Mo1 129.7(10) . 80_565 ? O10 O9 Mo1 77.4(13) . 80_565 ? P2 O9 Mo2 119.5(10) . . ? O10 O9 Mo2 133.6(9) . . ? Mo1 O9 Mo2 94.5(6) 80_565 . ? P2 O9 Mo2 118.5(10) . 80_565 ? O10 O9 Mo2 135.3(9) . 80_565 ? Mo1 O9 Mo2 94.9(6) 80_565 80_565 ? Mo2 O9 Mo2 90.5(6) . 80_565 ? P2 O10 O9 62.2(12) . . ? P2 O10 O9 62.2(12) . 8_645 ? O9 O10 O9 100.0(16) . 8_645 ? P2 O10 O9 62.2(12) . 11_556 ? O9 O10 O9 100.0(16) . 11_556 ? O9 O10 O9 100.0(16) 8_645 11_556 ? C15 P1 C8 106.4(6) . . ? C15 P1 C1 107.6(6) . . ? C8 P1 C1 105.5(6) . . ? C15 P1 Au1 110.7(4) . . ? C8 P1 Au1 111.9(4) . . ? C1 P1 Au1 114.3(4) . . ? O10 P2 O10 180(4) . 73_655 ? O10 P2 O9 114.5(7) . 80_565 ? O10 P2 O9 65.5(7) 73_655 80_565 ? O10 P2 O9 114.5(7) . 73_655 ? O10 P2 O9 65.5(7) 73_655 73_655 ? O9 P2 O9 104.0(8) 80_565 73_655 ? O10 P2 O9 65.5(7) . 8_645 ? O10 P2 O9 114.5(7) 73_655 8_645 ? O9 P2 O9 179.995(3) 80_565 8_645 ? O9 P2 O9 76.0(8) 73_655 8_645 ? O10 P2 O9 65.5(7) . . ? O10 P2 O9 114.5(7) 73_655 . ? O9 P2 O9 76.0(8) 80_565 . ? O9 P2 O9 179.994(3) 73_655 . ? O9 P2 O9 104.0(8) 8_645 . ? O10 P2 O9 65.5(7) . 11_556 ? O10 P2 O9 114.5(7) 73_655 11_556 ? O9 P2 O9 76.0(8) 80_565 11_556 ? O9 P2 O9 76.0(8) 73_655 11_556 ? O9 P2 O9 104.0(8) 8_645 11_556 ? O9 P2 O9 104.0(8) . 11_556 ? O10 P2 O9 114.5(7) . 83_654 ? O10 P2 O9 65.5(7) 73_655 83_654 ? O9 P2 O9 104.0(8) 80_565 83_654 ? O9 P2 O9 104.0(8) 73_655 83_654 ? O9 P2 O9 76.0(8) 8_645 83_654 ? O9 P2 O9 76.0(8) . 83_654 ? O9 P2 O9 179.996(3) 11_556 83_654 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 3.921 _refine_diff_density_min -2.097 _refine_diff_density_rms 0.437 _database_code_depnum_ccdc_archive 'CCDC 940032' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_ty032sp-1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C224 H174 Au12 F36 Mo24 O90 P14' _chemical_formula_weight 10089.37 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.2850(14) _cell_length_b 22.6003(19) _cell_length_c 22.6840(18) _cell_angle_alpha 75.933(2) _cell_angle_beta 80.236(2) _cell_angle_gamma 78.267(2) _cell_volume 8348.5(12) _cell_formula_units_Z 1 _cell_measurement_temperature 100 _cell_measurement_reflns_used 7246 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 27.94 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 2.007 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4728 _exptl_absorpt_coefficient_mu 6.267 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.3984 _exptl_absorpt_correction_T_max 0.8849 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 91534 _diffrn_reflns_av_R_equivalents 0.0619 _diffrn_reflns_av_unetI/netI 0.0955 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 0.93 _diffrn_reflns_theta_max 28.31 _reflns_number_total 41089 _reflns_number_gt 29048 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+5.4718P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 41089 _refine_ls_number_parameters 1805 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0877 _refine_ls_R_factor_gt 0.0544 _refine_ls_wR_factor_ref 0.1638 _refine_ls_wR_factor_gt 0.1440 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.032 _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 Au3 Au 0.49946(2) 0.029245(17) 0.587684(16) 0.01644(8) Uani 1 1 d . . . Au4 Au 0.45550(2) 0.094829(17) 0.463672(16) 0.01671(8) Uani 1 1 d . . . Au2 Au 0.91644(2) 0.430603(18) 0.548813(18) 0.02119(9) Uani 1 1 d . . . Au1 Au 1.03729(2) 0.486112(17) 0.588140(17) 0.02040(9) Uani 1 1 d . . . Au6 Au 0.91396(2) 0.073491(18) -0.054331(16) 0.01992(9) Uani 1 1 d . . . Au5 Au 1.06903(2) 0.072395(18) 0.001961(16) 0.01974(9) Uani 1 1 d . . . Mo3 Mo 0.28295(4) 0.03017(4) 0.68447(4) 0.01540(16) Uani 1 1 d . . . Mo8 Mo 0.21886(5) 0.12669(4) 0.55291(3) 0.01648(17) Uani 1 1 d . . . Mo1 Mo 0.08186(5) 0.01800(4) 0.77036(4) 0.01774(17) Uani 1 1 d . . . Mo9 Mo 0.02280(5) 0.08982(4) 0.63097(4) 0.01716(17) Uani 1 1 d . . . Mo7 Mo 0.33935(5) 0.17273(4) 0.63237(4) 0.01784(17) Uani 1 1 d . . . Mo4 Mo -0.06087(5) 0.14807(4) 0.75750(4) 0.01859(17) Uani 1 1 d . . . Mo10 Mo -0.00257(5) 0.30253(4) 0.69970(4) 0.02101(18) Uani 1 1 d . . . Mo11 Mo 0.18302(5) 0.31255(4) 0.61996(4) 0.02001(18) Uani 1 1 d . . . Mo2 Mo 0.22650(5) 0.08409(4) 0.82922(4) 0.01789(17) Uani 1 1 d . . . Mo5 Mo 0.06807(5) 0.20180(4) 0.84141(4) 0.01943(18) Uani 1 1 d . . . Mo12 Mo 0.04823(5) 0.25280(4) 0.56484(4) 0.01825(17) Uani 1 1 d . . . Mo6 Mo 0.25024(5) 0.23470(4) 0.77048(4) 0.02023(18) Uani 1 1 d . . . P7 P 0.13844(13) 0.16464(11) 0.69608(10) 0.0149(5) Uani 1 1 d . . . P1 P 1.02161(15) 0.54733(12) 0.65377(12) 0.0215(5) Uani 1 1 d . . . P3 P 0.58582(14) 0.04382(12) 0.64202(11) 0.0188(5) Uani 1 1 d . . . P4 P 0.50626(14) 0.16977(12) 0.39568(11) 0.0179(5) Uani 1 1 d . . . P5 P 1.09507(16) 0.12825(13) 0.06168(11) 0.0222(5) Uani 1 1 d . . . P6 P 0.78743(15) 0.12006(13) -0.04694(11) 0.0232(6) Uani 1 1 d . . . P2 P 0.78843(15) 0.43006(13) 0.58235(13) 0.0231(6) Uani 1 1 d . . . O26 O 0.1227(4) 0.0880(3) 0.5904(3) 0.0190(14) Uani 1 1 d . . . F12 F 0.4280(3) 0.4014(3) 0.4881(3) 0.0326(15) Uani 1 1 d . . . O2 O 0.4181(4) 0.0231(3) 0.5321(3) 0.0188(14) Uani 1 1 d . . . O8 O 0.2802(4) 0.0556(3) 0.7634(3) 0.0187(14) Uani 1 1 d . . . O25 O 0.3088(4) 0.1563(3) 0.5568(3) 0.0217(15) Uani 1 1 d . . . O32 O 0.1496(4) 0.1995(3) 0.5404(3) 0.0202(14) Uani 1 1 d . . . O10 O -0.0161(4) 0.0602(3) 0.7955(3) 0.0251(16) Uani 1 1 d . . . O7 O 0.1385(4) 0.0435(3) 0.8191(3) 0.0202(14) Uani 1 1 d . . . O13 O 0.3622(4) 0.0884(3) 0.6587(3) 0.0203(14) Uani 1 1 d . . . O20 O 0.2387(4) 0.1081(3) 0.4846(3) 0.0261(16) Uani 1 1 d . . . O24 O 0.3191(4) 0.1943(3) 0.7061(3) 0.0230(15) Uani 1 1 d . . . O3 O 1.0333(4) 0.0322(3) -0.0599(3) 0.0210(15) Uani 1 1 d . . . O35 O 0.1250(4) 0.3108(3) 0.5587(3) 0.0234(15) Uani 1 1 d . . . O29 O 0.0345(4) 0.2718(3) 0.7744(3) 0.0245(15) Uani 1 1 d . . . O41 O 0.1606(4) 0.1694(3) 0.7569(3) 0.0208(14) Uani 1 1 d . . . O18 O 0.3156(4) 0.2696(3) 0.7919(3) 0.0280(16) Uani 1 1 d . . . O15 O 0.0423(4) 0.0204(3) 0.6929(3) 0.0216(15) Uani 1 1 d . . . O42 O 0.2128(3) 0.1358(3) 0.6584(3) 0.0159(13) Uani 1 1 d . . . O28 O -0.0552(4) 0.2273(3) 0.7208(3) 0.0222(15) Uani 1 1 d . . . O9 O 0.1877(4) 0.0075(3) 0.7169(3) 0.0201(14) Uani 1 1 d . . . O23 O 0.1619(4) 0.2454(3) 0.8276(3) 0.0238(15) Uani 1 1 d . . . O14 O 0.2717(4) 0.0462(3) 0.6023(3) 0.0189(14) Uani 1 1 d . . . O12 O 0.2786(4) 0.1494(3) 0.8213(3) 0.0205(14) Uani 1 1 d . . . O16 O -0.1532(4) 0.1499(4) 0.7946(3) 0.0246(16) Uani 1 1 d . . . O31 O 0.2664(4) 0.2528(3) 0.6051(3) 0.0207(14) Uani 1 1 d . . . O33 O 0.0083(4) 0.1813(3) 0.5940(3) 0.0203(14) Uani 1 1 d . . . O30 O 0.2102(4) 0.2912(3) 0.7048(3) 0.0243(15) Uani 1 1 d . . . O39 O 0.0116(4) 0.2821(3) 0.4976(3) 0.0270(16) Uani 1 1 d . . . O19 O 0.4286(4) 0.1928(3) 0.6025(3) 0.0215(15) Uani 1 1 d . . . O6 O 0.3486(4) -0.0356(3) 0.6947(3) 0.0216(15) Uani 1 1 d . . . O40 O 0.0744(4) 0.1235(3) 0.7087(3) 0.0180(14) Uani 1 1 d . . . O1 O 1.0377(4) 0.4322(3) 0.5257(3) 0.0209(14) Uani 1 1 d . . . O22 O -0.0029(4) 0.1632(3) 0.8208(3) 0.0238(15) Uani 1 1 d . . . O43 O 0.1073(4) 0.2293(3) 0.6602(3) 0.0202(14) Uani 1 1 d . . . O37 O -0.0796(4) 0.3579(3) 0.7142(3) 0.0284(17) Uani 1 1 d . . . O34 O 0.0775(4) 0.3473(3) 0.6632(3) 0.0248(15) Uani 1 1 d . . . O36 O -0.0185(4) 0.2994(3) 0.6154(3) 0.0259(16) Uani 1 1 d . . . O27 O -0.0685(4) 0.1198(3) 0.6894(3) 0.0227(15) Uani 1 1 d . . . O4 O 0.0766(4) -0.0555(3) 0.8065(3) 0.0249(16) Uani 1 1 d . . . F8 F 0.4444(4) 0.1511(4) 0.8561(3) 0.059(2) Uani 1 1 d . . . O38 O 0.2193(4) 0.3792(3) 0.5920(3) 0.0271(16) Uani 1 1 d . . . O5 O 0.2652(4) 0.0334(3) 0.8890(3) 0.0236(15) Uani 1 1 d . . . F11 F 0.4059(6) 0.2220(4) 0.1494(4) 0.074(3) Uani 1 1 d . . . O11 O 0.1346(4) 0.1315(3) 0.8747(3) 0.0222(15) Uani 1 1 d . . . O21 O -0.0262(4) 0.0662(3) 0.5852(3) 0.0237(15) Uani 1 1 d . . . F7 F 0.8016(4) 0.2094(3) 0.4890(4) 0.056(2) Uani 1 1 d . . . O17 O 0.0207(4) 0.2263(4) 0.9041(3) 0.0309(17) Uani 1 1 d . . . F14 F 1.4021(5) 0.2169(5) -0.0193(4) 0.074(3) Uani 1 1 d . . . F6 F 0.7250(5) 0.1809(3) 0.7102(4) 0.056(2) Uani 1 1 d . . . F5 F 0.6707(6) 0.6030(4) 0.7478(4) 0.065(3) Uani 1 1 d . . . C85 C 1.0171(7) 0.1935(5) 0.0578(5) 0.032(3) Uani 1 1 d . . . C61 C 0.4710(6) 0.1875(4) 0.3213(4) 0.020(2) Uani 1 1 d . . . C108 C 0.7856(6) 0.0981(5) 0.0797(4) 0.023(2) Uani 1 1 d . . . H108 H 0.8352 0.0716 0.0740 0.027 Uiso 1 1 calc R . . C97 C 0.7224(6) 0.0779(5) -0.0702(4) 0.023(2) Uani 1 1 d . . . C50 C 0.6653(6) -0.0397(4) 0.7354(4) 0.020(2) Uani 1 1 d . . . H50 H 0.6442 -0.0105 0.7603 0.024 Uiso 1 1 calc R . . C43 C 0.5413(6) 0.0788(5) 0.7052(4) 0.024(2) Uani 1 1 d . . . C13 C 0.9407(6) 0.6092(5) 0.6384(5) 0.025(2) Uani 1 1 d . . . F16 F 0.7541(6) 0.3816(4) -0.1796(4) 0.077(3) Uani 1 1 d . . . C37 C 0.6531(6) 0.0933(5) 0.5951(5) 0.024(2) Uani 1 1 d . . . F15 F 0.8320(6) 0.3405(4) 0.0391(5) 0.080(3) Uani 1 1 d . . . C18 C 0.8852(6) 0.6060(5) 0.6018(5) 0.025(2) Uani 1 1 d . . . H18 H 0.8913 0.5706 0.5847 0.031 Uiso 1 1 calc R . . C46 C 0.4750(7) 0.1280(6) 0.8059(6) 0.039(3) Uani 1 1 d . . . C54 C 0.6798(6) -0.0702(5) 0.6398(5) 0.022(2) Uani 1 1 d . . . H54 H 0.6675 -0.0625 0.5991 0.027 Uiso 1 1 calc R . . F2 F 1.3049(5) 0.6618(4) 0.6358(5) 0.071(3) Uani 1 1 d . . . C19 C 0.7223(6) 0.4504(5) 0.5239(5) 0.027(2) Uani 1 1 d . . . C60 C 0.6550(6) 0.1796(5) 0.3264(5) 0.031(3) Uani 1 1 d . . . H60 H 0.6272 0.2095 0.2966 0.038 Uiso 1 1 calc R . . C55 C 0.6132(6) 0.1510(4) 0.3799(4) 0.020(2) Uani 1 1 d . . . C67 C 0.4842(6) 0.2415(4) 0.4225(4) 0.019(2) Uani 1 1 d . . . C20 C 0.7444(6) 0.4868(5) 0.4657(5) 0.026(2) Uani 1 1 d . . . H20 H 0.7947 0.5000 0.4567 0.031 Uiso 1 1 calc R . . C42 C 0.7353(6) 0.0762(5) 0.5949(5) 0.027(2) Uani 1 1 d . . . H42 H 0.7567 0.0382 0.6200 0.032 Uiso 1 1 calc R . . C98 C 0.7010(6) 0.0912(5) -0.1280(4) 0.024(2) Uani 1 1 d . . . H98 H 0.7171 0.1260 -0.1570 0.029 Uiso 1 1 calc R . . C31 C 0.7709(5) 0.3538(5) 0.6248(4) 0.022(2) Uani 1 1 d . . . C72 C 0.4131(6) 0.2531(5) 0.4614(4) 0.021(2) Uani 1 1 d . . . H72 H 0.3775 0.2241 0.4722 0.026 Uiso 1 1 calc R . . C49 C 0.6484(5) -0.0268(5) 0.6757(5) 0.022(2) Uani 1 1 d . . . C48 C 0.4874(6) 0.0493(5) 0.7502(5) 0.028(2) Uani 1 1 d . . . H48 H 0.4721 0.0131 0.7448 0.034 Uiso 1 1 calc R . . C71 C 0.3946(6) 0.3067(5) 0.4843(5) 0.026(2) Uani 1 1 d . . . H71 H 0.3474 0.3142 0.5116 0.031 Uiso 1 1 calc R . . C44 C 0.5580(6) 0.1351(5) 0.7111(5) 0.030(2) Uani 1 1 d . . . H44 H 0.5930 0.1563 0.6799 0.035 Uiso 1 1 calc R . . C38 C 0.6222(6) 0.1508(5) 0.5595(5) 0.025(2) Uani 1 1 d . . . H38 H 0.5661 0.1632 0.5607 0.030 Uiso 1 1 calc R . . C62 C 0.4868(6) 0.1419(5) 0.2884(5) 0.024(2) Uani 1 1 d . . . H62 H 0.5136 0.1020 0.3057 0.029 Uiso 1 1 calc R . . C25 C 0.7504(6) 0.4827(5) 0.6327(5) 0.026(2) Uani 1 1 d . . . C70 C 0.4454(6) 0.3479(5) 0.4667(5) 0.027(2) Uani 1 1 d . . . C34 C 0.7410(8) 0.2385(6) 0.6811(6) 0.039(3) Uani 1 1 d . . . C56 C 0.6548(6) 0.1058(5) 0.4214(5) 0.025(2) Uani 1 1 d . . . H56 H 0.6268 0.0859 0.4582 0.030 Uiso 1 1 calc R . . C73 C 1.0987(6) 0.0934(5) 0.1418(4) 0.024(2) Uani 1 1 d . . . C24 C 0.6479(6) 0.4317(5) 0.5354(5) 0.030(2) Uani 1 1 d . . . H24 H 0.6326 0.4070 0.5743 0.035 Uiso 1 1 calc R . . C30 C 0.7867(7) 0.4776(5) 0.6850(5) 0.032(3) Uani 1 1 d . . . H30 H 0.8314 0.4459 0.6933 0.039 Uiso 1 1 calc R . . C68 C 0.5360(6) 0.2851(5) 0.4054(5) 0.026(2) Uani 1 1 d . . . H68 H 0.5837 0.2775 0.3786 0.031 Uiso 1 1 calc R . . F1 F 0.9488(7) 0.4064(5) 0.9062(4) 0.096(4) Uani 1 1 d . . . C102 C 0.6987(7) 0.0277(6) -0.0277(5) 0.035(3) Uani 1 1 d . . . H102 H 0.7112 0.0193 0.0130 0.041 Uiso 1 1 calc R . . C92 C 0.8367(7) 0.2299(6) -0.0989(5) 0.037(3) Uani 1 1 d . . . H92 H 0.8849 0.2083 -0.0836 0.044 Uiso 1 1 calc R . . C100 C 0.6348(7) 0.0046(6) -0.1020(5) 0.035(3) Uani 1 1 d . . . C32 C 0.7151(7) 0.3463(6) 0.6780(6) 0.038(3) Uani 1 1 d . . . H32 H 0.6885 0.3808 0.6949 0.046 Uiso 1 1 calc R . . C74 C 1.1388(6) 0.0324(5) 0.1581(5) 0.025(2) Uani 1 1 d . . . H74 H 1.1590 0.0093 0.1273 0.030 Uiso 1 1 calc R . . C103 C 0.7454(6) 0.1269(6) 0.0306(5) 0.030(3) Uani 1 1 d . . . C40 C 0.7522(6) 0.1709(5) 0.5246(5) 0.031(2) Uani 1 1 d . . . C69 C 0.5180(7) 0.3388(5) 0.4271(5) 0.033(3) Uani 1 1 d . . . H69 H 0.5527 0.3685 0.4162 0.039 Uiso 1 1 calc R . . C12 C 1.1272(6) 0.6271(5) 0.6008(5) 0.033(3) Uani 1 1 d . . . H12 H 1.0961 0.6392 0.5678 0.040 Uiso 1 1 calc R . . C29 C 0.7602(8) 0.5166(6) 0.7245(5) 0.038(3) Uani 1 1 d . . . H29 H 0.7847 0.5121 0.7602 0.045 Uiso 1 1 calc R . . C83 C 1.2950(7) 0.1824(6) -0.0442(6) 0.040(3) Uani 1 1 d . . . H83 H 1.3178 0.1873 -0.0859 0.048 Uiso 1 1 calc R . . C99 C 0.6563(6) 0.0553(5) -0.1452(5) 0.028(2) Uani 1 1 d . . . H99 H 0.6410 0.0651 -0.1852 0.033 Uiso 1 1 calc R . . C80 C 1.2267(7) 0.1731(6) 0.0771(5) 0.040(3) Uani 1 1 d . . . H80 H 1.2033 0.1706 0.1185 0.047 Uiso 1 1 calc R . . C23 C 0.5968(7) 0.4478(6) 0.4927(6) 0.040(3) Uani 1 1 d . . . H23 H 0.5458 0.4358 0.5015 0.048 Uiso 1 1 calc R . . C22 C 0.6209(7) 0.4816(6) 0.4372(5) 0.034(3) Uani 1 1 d . . . C47 C 0.4556(6) 0.0717(7) 0.8029(5) 0.039(3) Uani 1 1 d . . . H47 H 0.4224 0.0500 0.8350 0.047 Uiso 1 1 calc R . . C28 C 0.6964(8) 0.5627(6) 0.7103(6) 0.045(3) Uani 1 1 d . . . C66 C 0.4310(8) 0.2451(5) 0.2969(6) 0.042(3) Uani 1 1 d . . . H66 H 0.4196 0.2765 0.3198 0.051 Uiso 1 1 calc R . . C7 C 1.1066(6) 0.5837(5) 0.6514(5) 0.024(2) Uani 1 1 d . . . C1 C 0.9995(6) 0.5061(5) 0.7321(5) 0.028(2) Uani 1 1 d . . . C91 C 0.7739(6) 0.1999(5) -0.0894(5) 0.027(2) Uani 1 1 d . . . C8 C 1.1543(7) 0.5664(6) 0.6983(6) 0.043(3) Uani 1 1 d . . . H8 H 1.1408 0.5362 0.7338 0.051 Uiso 1 1 calc R . . C95 C 0.6937(8) 0.2918(6) -0.1401(6) 0.047(3) Uani 1 1 d . . . H95 H 0.6445 0.3133 -0.1536 0.056 Uiso 1 1 calc R . . C79 C 1.1877(6) 0.1560(5) 0.0369(5) 0.025(2) Uani 1 1 d . . . C41 C 0.7867(6) 0.1152(5) 0.5578(5) 0.032(3) Uani 1 1 d . . . H41 H 0.8429 0.1035 0.5557 0.038 Uiso 1 1 calc R . . C64 C 0.4266(9) 0.2104(6) 0.2080(5) 0.044(3) Uani 1 1 d . . . C51 C 0.7120(7) -0.0939(5) 0.7591(5) 0.029(2) Uani 1 1 d . . . H51 H 0.7229 -0.1028 0.8003 0.035 Uiso 1 1 calc R . . C96 C 0.7015(7) 0.2306(6) -0.1107(5) 0.036(3) Uani 1 1 d . . . H96 H 0.6581 0.2090 -0.1048 0.044 Uiso 1 1 calc R . . C82 C 1.3305(7) 0.1967(6) -0.0012(6) 0.042(3) Uani 1 1 d . . . C3 C 1.0170(13) 0.4100(7) 0.8079(6) 0.076(6) Uani 1 1 d . . . H3 H 1.0404 0.3677 0.8194 0.091 Uiso 1 1 calc R . . C35 C 0.7962(7) 0.2444(6) 0.6320(6) 0.040(3) Uani 1 1 d . . . H35 H 0.8244 0.2091 0.6173 0.048 Uiso 1 1 calc R . . C93 C 0.8328(8) 0.2923(6) -0.1308(6) 0.049(4) Uani 1 1 d . . . H93 H 0.8777 0.3126 -0.1388 0.059 Uiso 1 1 calc R . . C36 C 0.8114(6) 0.3032(5) 0.6029(5) 0.028(2) Uani 1 1 d . . . H36 H 0.8501 0.3084 0.5678 0.034 Uiso 1 1 calc R . . C84 C 1.2232(6) 0.1602(6) -0.0233(5) 0.032(3) Uani 1 1 d . . . H84 H 1.1979 0.1476 -0.0511 0.039 Uiso 1 1 calc R . . C90 C 0.9386(7) 0.1851(6) 0.0736(6) 0.044(3) Uani 1 1 d . . . H90 H 0.9276 0.1442 0.0883 0.053 Uiso 1 1 calc R . . C81 C 1.2998(8) 0.1941(7) 0.0581(6) 0.054(4) Uani 1 1 d . . . H81 H 1.3265 0.2059 0.0856 0.065 Uiso 1 1 calc R . . C86 C 1.0324(8) 0.2551(6) 0.0374(5) 0.041(3) Uani 1 1 d . . . H86 H 1.0859 0.2622 0.0281 0.050 Uiso 1 1 calc R . . C39 C 0.6719(6) 0.1896(5) 0.5229(5) 0.031(3) Uani 1 1 d . . . H39 H 0.6513 0.2277 0.4976 0.038 Uiso 1 1 calc R . . C14 C 0.9300(7) 0.6634(5) 0.6609(5) 0.032(3) Uani 1 1 d . . . H14 H 0.9664 0.6672 0.6862 0.038 Uiso 1 1 calc R . . C6 C 0.9476(9) 0.5330(8) 0.7747(6) 0.061(5) Uani 1 1 d . . . H6 H 0.9226 0.5748 0.7625 0.073 Uiso 1 1 calc R . . C94 C 0.7602(10) 0.3223(6) -0.1499(6) 0.051(4) Uani 1 1 d . . . C27 C 0.6602(9) 0.5721(8) 0.6600(7) 0.065(5) Uani 1 1 d . . . H27 H 0.6177 0.6056 0.6512 0.078 Uiso 1 1 calc R . . C2 C 1.0323(10) 0.4452(7) 0.7479(6) 0.061(4) Uani 1 1 d . . . H2 H 1.0662 0.4259 0.7178 0.073 Uiso 1 1 calc R . . C26 C 0.6879(8) 0.5302(6) 0.6207(6) 0.046(3) Uani 1 1 d . . . H26 H 0.6628 0.5352 0.5853 0.055 Uiso 1 1 calc R . . C45 C 0.5243(7) 0.1610(6) 0.7619(6) 0.037(3) Uani 1 1 d . . . H45 H 0.5350 0.1995 0.7656 0.044 Uiso 1 1 calc R . . C65 C 0.4074(10) 0.2576(6) 0.2401(7) 0.060(4) Uani 1 1 d . . . H65 H 0.3789 0.2970 0.2231 0.072 Uiso 1 1 calc R . . C10 C 1.2400(7) 0.6356(7) 0.6415(7) 0.048(4) Uani 1 1 d . . . C33 C 0.6997(8) 0.2852(7) 0.7056(6) 0.049(4) Uani 1 1 d . . . H33 H 0.6610 0.2781 0.7405 0.059 Uiso 1 1 calc R . . C88 C 0.8916(9) 0.2926(7) 0.0473(7) 0.054(4) Uani 1 1 d . . . C87 C 0.9702(10) 0.3053(6) 0.0309(6) 0.054(4) Uani 1 1 d . . . H87 H 0.9802 0.3465 0.0161 0.065 Uiso 1 1 calc R . . C9 C 1.2209(7) 0.5926(7) 0.6940(7) 0.048(4) Uani 1 1 d . . . H9 H 1.2530 0.5813 0.7264 0.058 Uiso 1 1 calc R . . C104 C 0.6702(9) 0.1648(9) 0.0397(6) 0.080(6) Uani 1 1 d . . . H104 H 0.6419 0.1843 0.0057 0.096 Uiso 1 1 calc R . . C105 C 0.6379(9) 0.1737(9) 0.0974(6) 0.077(6) Uani 1 1 d . . . H105 H 0.5874 0.1986 0.1042 0.092 Uiso 1 1 calc R . . C89 C 0.8744(9) 0.2349(7) 0.0687(7) 0.057(4) Uani 1 1 d . . . H89 H 0.8209 0.2282 0.0802 0.068 Uiso 1 1 calc R . . C4 C 0.9646(12) 0.4415(8) 0.8505(6) 0.068(5) Uani 1 1 d . . . C5 C 0.9298(11) 0.5015(10) 0.8355(7) 0.082(6) Uani 1 1 d . . . H5 H 0.8950 0.5214 0.8647 0.099 Uiso 1 1 calc R . . O2S O 0.1060(4) 0.0372(4) 0.4629(3) 0.0307(19) Uani 1 1 d . . . H2S H 0.1296 0.0471 0.4876 0.046 Uiso 1 1 calc R . . F9 F 0.7890(4) -0.1894(3) 0.7458(3) 0.0460(18) Uani 1 1 d . . . F17 F 0.5912(4) -0.0313(3) -0.1175(3) 0.0470(18) Uani 1 1 d . . . F18 F 0.6517(4) 0.1549(4) 0.2020(3) 0.053(2) Uani 1 1 d . . . F4 F 0.5706(5) 0.4982(4) 0.3940(4) 0.054(2) Uani 1 1 d . . . C52 C 0.7427(6) -0.1351(5) 0.7225(5) 0.028(2) Uani 1 1 d . . . C63 C 0.4644(6) 0.1530(5) 0.2309(5) 0.028(2) Uani 1 1 d . . . H63 H 0.4751 0.1215 0.2081 0.034 Uiso 1 1 calc R . . C17 C 0.8198(6) 0.6545(5) 0.5895(5) 0.027(2) Uani 1 1 d . . . H17 H 0.7811 0.6515 0.5656 0.032 Uiso 1 1 calc R . . C107 C 0.7537(6) 0.1076(5) 0.1386(5) 0.031(2) Uani 1 1 d . . . H107 H 0.7816 0.0886 0.1729 0.037 Uiso 1 1 calc R . . C76 C 1.1179(6) 0.0384(5) 0.2618(4) 0.023(2) Uani 1 1 d . . . C106 C 0.6823(7) 0.1446(6) 0.1450(5) 0.039(3) Uani 1 1 d . . . C53 C 0.7285(7) -0.1242(5) 0.6628(5) 0.031(2) Uani 1 1 d . . . H53 H 0.7517 -0.1532 0.6380 0.037 Uiso 1 1 calc R . . C57 C 0.7370(7) 0.0891(6) 0.4100(6) 0.036(3) Uani 1 1 d . . . H57 H 0.7654 0.0567 0.4376 0.043 Uiso 1 1 calc R . . C77 C 1.0748(6) 0.0973(5) 0.2483(5) 0.030(2) Uani 1 1 d . . . H77 H 1.0506 0.1184 0.2800 0.036 Uiso 1 1 calc R . . C16 C 0.8141(7) 0.7055(5) 0.6132(5) 0.032(3) Uani 1 1 d . . . C78 C 1.0674(7) 0.1249(6) 0.1878(5) 0.031(3) Uani 1 1 d . . . H78 H 1.0403 0.1664 0.1777 0.038 Uiso 1 1 calc R . . C21 C 0.6937(7) 0.5028(5) 0.4224(6) 0.034(3) Uani 1 1 d . . . H21 H 0.7075 0.5278 0.3833 0.041 Uiso 1 1 calc R . . C59 C 0.7382(7) 0.1647(6) 0.3162(6) 0.044(3) Uani 1 1 d . . . H59 H 0.7672 0.1853 0.2804 0.052 Uiso 1 1 calc R . . C15 C 0.8667(7) 0.7119(6) 0.6468(6) 0.042(3) Uani 1 1 d . . . H15 H 0.8615 0.7490 0.6610 0.051 Uiso 1 1 calc R . . C75 C 1.1491(6) 0.0057(5) 0.2181(5) 0.027(2) Uani 1 1 d . . . H75 H 1.1778 -0.0351 0.2288 0.033 Uiso 1 1 calc R . . C3S C 0.0170(11) 0.1565(5) 0.4164(8) 0.054(5) Uani 1 1 d . . . H3S1 H -0.0137 0.1743 0.4503 0.082 Uiso 1 1 calc R . . H3S2 H -0.0151 0.1657 0.3825 0.082 Uiso 1 1 calc R . . H3S3 H 0.0658 0.1743 0.4024 0.082 Uiso 1 1 calc R . . C58 C 0.7760(6) 0.1209(6) 0.3577(6) 0.040(3) Uani 1 1 d . . . C101 C 0.6572(8) -0.0101(6) -0.0444(5) 0.043(3) Uani 1 1 d . . . H101 H 0.6440 -0.0463 -0.0162 0.051 Uiso 1 1 calc R . . C11 C 1.1945(8) 0.6536(6) 0.5979(7) 0.050(4) Uani 1 1 d . . . H11 H 1.2073 0.6853 0.5635 0.060 Uiso 1 1 calc R . . C4S C 0.034(2) 0.101(3) 0.4337(10) 0.31(3) Uani 1 1 d . . . H4S1 H 0.0239 0.0872 0.3979 0.370 Uiso 1 1 calc R . . H4S2 H -0.0124 0.0928 0.4646 0.370 Uiso 1 1 calc R . . F13 F 1.1272(4) 0.0128(3) 0.3208(3) 0.0347(15) Uani 1 1 d . . . F3 F 0.7520(4) 0.7510(3) 0.6007(4) 0.0488(19) Uani 1 1 d . . . F10 F 0.8568(4) 0.1046(4) 0.3478(4) 0.060(2) Uani 1 1 d . . . O1S O 0.5245(13) 0.3048(9) 0.6165(8) 0.163(9) Uani 1 1 d . . . H1S H 0.5546 0.2919 0.6440 0.244 Uiso 1 1 calc R . . C1S C 0.4337(11) 0.3584(7) 0.7004(8) 0.073(5) Uani 1 1 d . . . H1S1 H 0.4566 0.3273 0.7340 0.110 Uiso 1 1 calc R . . H1S2 H 0.3812 0.3789 0.7158 0.110 Uiso 1 1 calc R . . H1S3 H 0.4689 0.3891 0.6838 0.110 Uiso 1 1 calc R . . C2S C 0.4252(15) 0.3271(13) 0.6503(11) 0.147(13) Uani 1 1 d . . . H2S1 H 0.3933 0.3561 0.6196 0.177 Uiso 1 1 calc R . . H2S2 H 0.3990 0.2904 0.6677 0.177 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 Au3 0.01491(16) 0.01819(19) 0.01606(17) -0.00371(13) -0.00208(13) -0.00231(14) Au4 0.01776(17) 0.01491(18) 0.01686(17) -0.00180(13) -0.00205(13) -0.00346(14) Au2 0.01920(18) 0.01616(19) 0.0273(2) -0.00357(15) -0.00420(15) -0.00119(15) Au1 0.02018(18) 0.01567(19) 0.02386(19) -0.00161(14) -0.00346(15) -0.00228(15) Au6 0.01981(18) 0.0226(2) 0.01638(17) -0.00432(14) -0.00302(14) -0.00067(15) Au5 0.02237(19) 0.0210(2) 0.01561(17) -0.00327(14) -0.00450(14) -0.00210(15) Mo3 0.0145(4) 0.0146(4) 0.0153(4) -0.0017(3) -0.0017(3) -0.0005(3) Mo8 0.0147(4) 0.0200(4) 0.0129(4) -0.0025(3) -0.0001(3) -0.0014(3) Mo1 0.0191(4) 0.0195(4) 0.0135(4) -0.0012(3) -0.0014(3) -0.0042(3) Mo9 0.0150(4) 0.0223(4) 0.0147(4) -0.0048(3) -0.0028(3) -0.0024(3) Mo7 0.0131(4) 0.0204(4) 0.0175(4) -0.0006(3) -0.0015(3) -0.0017(3) Mo4 0.0144(4) 0.0257(5) 0.0137(4) -0.0035(3) 0.0003(3) -0.0014(3) Mo10 0.0188(4) 0.0194(4) 0.0223(4) -0.0049(3) -0.0027(3) 0.0030(3) Mo11 0.0196(4) 0.0149(4) 0.0224(4) -0.0002(3) -0.0023(3) -0.0005(3) Mo2 0.0180(4) 0.0212(4) 0.0137(4) -0.0013(3) -0.0040(3) -0.0030(3) Mo5 0.0201(4) 0.0235(5) 0.0147(4) -0.0065(3) -0.0011(3) -0.0018(3) Mo12 0.0164(4) 0.0196(4) 0.0155(4) 0.0004(3) -0.0030(3) 0.0002(3) Mo6 0.0208(4) 0.0205(5) 0.0212(4) -0.0064(3) -0.0047(3) -0.0036(3) P7 0.0148(11) 0.0164(12) 0.0128(11) -0.0030(9) -0.0016(9) -0.0013(9) P1 0.0246(13) 0.0172(13) 0.0223(13) -0.0008(10) -0.0044(10) -0.0057(10) P3 0.0178(12) 0.0217(13) 0.0169(11) -0.0054(10) -0.0027(9) -0.0015(10) P4 0.0206(12) 0.0167(13) 0.0166(11) -0.0027(9) -0.0018(9) -0.0055(10) P5 0.0270(13) 0.0227(14) 0.0166(12) -0.0033(10) -0.0051(10) -0.0026(11) P6 0.0210(13) 0.0301(15) 0.0175(12) -0.0071(11) -0.0034(10) 0.0012(11) P2 0.0194(12) 0.0197(14) 0.0306(14) -0.0057(11) -0.0037(11) -0.0037(10) O26 0.018(3) 0.020(4) 0.022(3) -0.008(3) -0.002(3) -0.004(3) F12 0.026(3) 0.032(4) 0.046(4) -0.024(3) -0.007(3) 0.002(3) O2 0.021(3) 0.017(4) 0.019(3) -0.001(3) -0.004(3) -0.006(3) O8 0.016(3) 0.025(4) 0.019(3) -0.010(3) -0.004(3) -0.005(3) O25 0.020(3) 0.025(4) 0.016(3) 0.002(3) -0.002(3) -0.004(3) O32 0.018(3) 0.019(4) 0.023(3) -0.004(3) -0.001(3) -0.003(3) O10 0.028(4) 0.030(4) 0.018(3) -0.003(3) -0.003(3) -0.009(3) O7 0.015(3) 0.028(4) 0.018(3) -0.006(3) 0.000(3) -0.006(3) O13 0.018(3) 0.019(4) 0.025(4) -0.006(3) -0.002(3) -0.004(3) O20 0.026(4) 0.028(4) 0.019(3) -0.003(3) 0.004(3) -0.002(3) O24 0.020(3) 0.023(4) 0.027(4) -0.005(3) -0.007(3) -0.003(3) O3 0.019(3) 0.028(4) 0.016(3) -0.003(3) -0.003(3) -0.006(3) O35 0.018(3) 0.027(4) 0.023(4) -0.004(3) -0.001(3) -0.001(3) O29 0.026(4) 0.024(4) 0.023(4) -0.004(3) -0.010(3) 0.002(3) O41 0.023(3) 0.021(4) 0.019(3) -0.005(3) -0.003(3) -0.005(3) O18 0.026(4) 0.026(4) 0.036(4) -0.007(3) -0.009(3) -0.009(3) O15 0.017(3) 0.030(4) 0.018(3) -0.004(3) -0.004(3) -0.005(3) O42 0.013(3) 0.017(3) 0.015(3) -0.002(3) -0.001(2) 0.001(3) O28 0.022(3) 0.026(4) 0.019(3) -0.007(3) -0.007(3) 0.000(3) O9 0.019(3) 0.023(4) 0.021(3) -0.009(3) -0.001(3) -0.006(3) O23 0.028(4) 0.023(4) 0.021(3) -0.005(3) -0.003(3) -0.005(3) O14 0.022(3) 0.018(4) 0.016(3) -0.002(3) -0.005(3) -0.001(3) O12 0.015(3) 0.025(4) 0.019(3) -0.001(3) -0.002(3) -0.001(3) O16 0.016(3) 0.042(5) 0.015(3) -0.008(3) 0.001(3) -0.002(3) O31 0.019(3) 0.020(4) 0.020(3) 0.000(3) -0.005(3) -0.002(3) O33 0.015(3) 0.023(4) 0.022(3) -0.006(3) -0.003(3) 0.001(3) O30 0.027(4) 0.020(4) 0.025(4) -0.006(3) -0.005(3) 0.000(3) O39 0.023(4) 0.034(4) 0.017(3) 0.007(3) -0.008(3) -0.001(3) O19 0.014(3) 0.023(4) 0.025(4) 0.000(3) -0.004(3) -0.003(3) O6 0.019(3) 0.021(4) 0.024(4) -0.007(3) -0.006(3) 0.004(3) O40 0.018(3) 0.023(4) 0.015(3) -0.005(3) -0.003(3) -0.005(3) O1 0.021(3) 0.016(4) 0.023(3) 0.001(3) -0.001(3) -0.005(3) O22 0.021(3) 0.031(4) 0.018(3) -0.004(3) -0.007(3) 0.000(3) O43 0.020(3) 0.017(4) 0.020(3) -0.001(3) -0.003(3) 0.002(3) O37 0.029(4) 0.020(4) 0.034(4) -0.012(3) -0.005(3) 0.009(3) O34 0.025(4) 0.023(4) 0.025(4) -0.006(3) -0.003(3) 0.000(3) O36 0.022(4) 0.029(4) 0.024(4) -0.004(3) -0.003(3) 0.002(3) O27 0.019(3) 0.027(4) 0.021(3) -0.006(3) -0.003(3) 0.000(3) O4 0.030(4) 0.021(4) 0.024(4) 0.002(3) -0.003(3) -0.013(3) F8 0.042(4) 0.096(7) 0.046(4) -0.053(5) -0.011(3) 0.018(4) O38 0.031(4) 0.012(4) 0.033(4) 0.001(3) -0.003(3) -0.001(3) O5 0.026(4) 0.027(4) 0.015(3) 0.002(3) -0.005(3) -0.006(3) F11 0.132(8) 0.055(6) 0.047(5) -0.005(4) -0.059(5) -0.014(5) O11 0.024(3) 0.027(4) 0.015(3) -0.002(3) 0.000(3) -0.006(3) O21 0.016(3) 0.031(4) 0.024(4) -0.006(3) -0.006(3) -0.002(3) F7 0.036(4) 0.037(4) 0.087(6) 0.011(4) -0.001(4) -0.019(3) O17 0.029(4) 0.038(5) 0.027(4) -0.015(3) 0.002(3) -0.001(3) F14 0.057(5) 0.114(8) 0.066(6) -0.025(5) 0.001(4) -0.049(6) F6 0.065(5) 0.039(4) 0.072(5) 0.014(4) -0.041(4) -0.034(4) F5 0.091(6) 0.047(5) 0.063(5) -0.039(4) -0.024(5) 0.022(5) C85 0.045(7) 0.032(7) 0.018(5) -0.004(4) -0.009(5) -0.004(5) C61 0.021(5) 0.017(5) 0.023(5) -0.005(4) -0.002(4) -0.008(4) C108 0.018(5) 0.031(6) 0.017(5) -0.006(4) -0.004(4) 0.002(4) C97 0.017(5) 0.030(6) 0.020(5) -0.006(4) -0.011(4) 0.004(4) C50 0.026(5) 0.013(5) 0.019(5) -0.004(4) -0.004(4) 0.001(4) C43 0.018(5) 0.033(6) 0.020(5) -0.009(4) -0.009(4) 0.008(4) C13 0.024(5) 0.025(6) 0.024(5) -0.006(4) 0.001(4) -0.007(4) F16 0.106(7) 0.021(4) 0.089(7) 0.005(4) -0.009(6) 0.002(5) C37 0.021(5) 0.026(6) 0.027(5) -0.007(4) -0.003(4) -0.005(4) F15 0.074(6) 0.049(6) 0.104(8) -0.012(5) -0.032(6) 0.033(5) C18 0.034(6) 0.016(5) 0.027(5) -0.004(4) -0.007(4) -0.004(4) C46 0.031(6) 0.056(9) 0.039(7) -0.031(6) -0.018(5) 0.010(6) C54 0.023(5) 0.022(5) 0.021(5) -0.008(4) -0.008(4) 0.005(4) F2 0.044(5) 0.069(6) 0.115(8) -0.037(6) -0.003(5) -0.030(4) C19 0.027(5) 0.015(5) 0.038(6) -0.007(4) 0.000(5) -0.001(4) C60 0.031(6) 0.023(6) 0.036(6) -0.007(5) 0.009(5) -0.007(5) C55 0.021(5) 0.013(5) 0.026(5) -0.007(4) -0.001(4) -0.001(4) C67 0.027(5) 0.016(5) 0.011(4) -0.005(3) 0.006(4) -0.003(4) C20 0.025(5) 0.021(6) 0.031(6) -0.001(4) -0.005(4) -0.007(4) C42 0.014(5) 0.033(6) 0.031(6) -0.001(5) -0.011(4) 0.000(4) C98 0.017(5) 0.035(6) 0.017(5) -0.006(4) -0.002(4) 0.002(4) C31 0.016(4) 0.027(6) 0.024(5) -0.002(4) -0.004(4) -0.010(4) C72 0.020(5) 0.020(5) 0.021(5) -0.004(4) 0.003(4) -0.002(4) C49 0.015(4) 0.020(5) 0.026(5) 0.002(4) 0.001(4) 0.000(4) C48 0.023(5) 0.036(7) 0.028(5) -0.018(5) -0.002(4) 0.003(5) C71 0.020(5) 0.028(6) 0.029(5) -0.010(4) 0.002(4) -0.002(4) C44 0.024(5) 0.030(6) 0.031(6) -0.007(5) -0.010(4) 0.008(5) C38 0.022(5) 0.019(5) 0.034(6) -0.007(4) -0.005(4) 0.000(4) C62 0.030(5) 0.015(5) 0.030(5) -0.008(4) -0.008(4) -0.004(4) C25 0.023(5) 0.020(5) 0.031(6) 0.001(4) -0.007(4) 0.000(4) C70 0.027(5) 0.023(6) 0.031(6) -0.015(4) -0.004(4) 0.004(4) C34 0.046(7) 0.028(7) 0.047(7) 0.010(5) -0.030(6) -0.021(6) C56 0.025(5) 0.013(5) 0.041(6) -0.008(4) -0.018(5) 0.000(4) C73 0.024(5) 0.032(6) 0.016(5) -0.002(4) -0.004(4) -0.006(4) C24 0.023(5) 0.024(6) 0.038(6) -0.002(5) -0.001(5) -0.003(4) C30 0.033(6) 0.021(6) 0.038(6) -0.009(5) -0.006(5) 0.010(5) C68 0.017(5) 0.021(5) 0.039(6) -0.013(5) 0.008(4) -0.003(4) F1 0.147(10) 0.108(9) 0.027(4) 0.018(5) -0.006(5) -0.051(8) C102 0.033(6) 0.044(7) 0.029(6) 0.005(5) -0.019(5) -0.013(5) C92 0.029(6) 0.043(7) 0.028(6) -0.008(5) 0.004(5) 0.011(5) C100 0.030(6) 0.033(7) 0.038(7) -0.004(5) -0.007(5) 0.002(5) C32 0.043(7) 0.035(7) 0.040(7) -0.009(5) -0.007(6) -0.012(6) C74 0.028(5) 0.022(6) 0.025(5) 0.002(4) -0.007(4) -0.006(4) C103 0.027(5) 0.045(7) 0.019(5) -0.007(5) 0.000(4) -0.009(5) C40 0.026(5) 0.026(6) 0.040(6) 0.000(5) -0.006(5) -0.008(5) C69 0.033(6) 0.024(6) 0.043(7) -0.011(5) -0.002(5) -0.007(5) C12 0.027(6) 0.029(6) 0.039(6) 0.003(5) -0.005(5) -0.006(5) C29 0.050(7) 0.032(7) 0.030(6) -0.005(5) -0.012(5) -0.001(6) C83 0.032(6) 0.042(8) 0.047(7) -0.008(6) -0.004(5) -0.011(6) C99 0.026(5) 0.038(7) 0.017(5) -0.007(4) 0.000(4) 0.000(5) C80 0.046(7) 0.051(8) 0.027(6) -0.006(5) -0.006(5) -0.022(6) C23 0.039(7) 0.038(7) 0.047(7) 0.002(6) -0.018(6) -0.017(6) C22 0.034(6) 0.033(7) 0.040(7) -0.012(5) -0.022(5) 0.001(5) C47 0.020(5) 0.069(9) 0.024(6) -0.011(6) -0.012(4) 0.014(6) C28 0.053(8) 0.032(7) 0.055(8) -0.026(6) -0.010(7) 0.006(6) C66 0.074(9) 0.019(6) 0.038(7) -0.010(5) -0.029(6) 0.006(6) C7 0.024(5) 0.019(5) 0.029(5) -0.006(4) -0.006(4) -0.002(4) C1 0.032(6) 0.021(6) 0.034(6) 0.004(4) -0.016(5) -0.010(5) C91 0.031(6) 0.025(6) 0.021(5) -0.008(4) 0.009(4) 0.001(5) C8 0.043(7) 0.044(8) 0.040(7) -0.006(6) 0.000(6) -0.012(6) C95 0.054(8) 0.034(8) 0.050(8) -0.006(6) -0.026(7) 0.008(6) C79 0.028(5) 0.026(6) 0.021(5) -0.005(4) -0.010(4) 0.001(4) C41 0.017(5) 0.030(6) 0.048(7) 0.004(5) -0.012(5) -0.012(5) C64 0.074(9) 0.041(8) 0.024(6) -0.003(5) -0.023(6) -0.019(7) C51 0.041(6) 0.023(6) 0.026(5) -0.001(4) -0.012(5) -0.008(5) C96 0.039(7) 0.032(7) 0.036(6) -0.010(5) -0.013(5) 0.009(5) C82 0.028(6) 0.055(9) 0.047(7) -0.008(6) -0.009(5) -0.019(6) C3 0.173(19) 0.029(8) 0.035(8) 0.007(6) -0.027(10) -0.042(10) C35 0.039(7) 0.027(7) 0.058(8) 0.001(6) -0.028(6) -0.008(5) C93 0.043(7) 0.037(8) 0.054(8) -0.002(6) 0.022(6) -0.006(6) C36 0.024(5) 0.028(6) 0.034(6) -0.007(5) -0.005(4) -0.006(5) C84 0.031(6) 0.041(7) 0.031(6) -0.016(5) 0.000(5) -0.014(5) C90 0.034(7) 0.029(7) 0.066(9) -0.003(6) -0.022(6) 0.005(5) C81 0.061(9) 0.083(12) 0.035(7) -0.014(7) -0.017(6) -0.039(8) C86 0.051(8) 0.039(8) 0.035(7) -0.017(6) -0.005(6) 0.000(6) C39 0.029(6) 0.018(6) 0.045(7) 0.002(5) -0.012(5) -0.005(4) C14 0.031(6) 0.030(6) 0.043(7) -0.022(5) -0.006(5) -0.008(5) C6 0.057(9) 0.071(11) 0.030(7) 0.020(7) 0.003(6) 0.003(8) C94 0.083(11) 0.023(7) 0.040(7) -0.012(6) -0.006(7) 0.014(7) C27 0.062(9) 0.076(12) 0.061(10) -0.046(9) -0.034(8) 0.038(8) C2 0.102(13) 0.047(9) 0.037(8) -0.004(6) -0.014(8) -0.022(9) C26 0.044(7) 0.039(8) 0.058(8) -0.026(6) -0.024(6) 0.017(6) C45 0.035(6) 0.037(7) 0.047(7) -0.028(6) -0.017(5) 0.009(5) C65 0.104(13) 0.026(7) 0.055(9) -0.008(6) -0.051(9) 0.010(8) C10 0.027(6) 0.050(9) 0.078(10) -0.031(8) 0.002(7) -0.018(6) C33 0.050(8) 0.056(9) 0.038(7) 0.005(6) 0.004(6) -0.024(7) C88 0.062(9) 0.037(8) 0.055(9) -0.007(7) -0.021(7) 0.017(7) C87 0.086(11) 0.023(7) 0.048(8) -0.006(6) -0.012(8) 0.004(7) C9 0.036(7) 0.068(10) 0.056(8) -0.028(7) -0.026(6) -0.012(7) C104 0.062(10) 0.125(16) 0.021(6) -0.010(8) -0.006(6) 0.050(10) C105 0.049(9) 0.105(14) 0.038(8) 0.003(8) 0.003(7) 0.045(9) C89 0.046(8) 0.057(10) 0.061(9) -0.011(8) -0.009(7) 0.008(7) C4 0.114(14) 0.071(12) 0.030(7) -0.005(7) 0.002(8) -0.058(11) C5 0.083(13) 0.103(17) 0.043(9) -0.007(10) 0.013(9) -0.003(12) O2S 0.019(3) 0.067(6) 0.023(4) -0.036(4) 0.006(3) -0.021(4) F9 0.054(4) 0.028(4) 0.048(4) -0.001(3) -0.019(4) 0.013(3) F17 0.057(5) 0.043(5) 0.047(4) -0.006(3) -0.018(4) -0.020(4) F18 0.053(5) 0.077(6) 0.022(3) -0.022(4) 0.000(3) 0.013(4) F4 0.059(5) 0.055(5) 0.053(5) 0.000(4) -0.032(4) -0.017(4) C52 0.035(6) 0.015(5) 0.033(6) -0.002(4) -0.017(5) 0.005(4) C63 0.031(6) 0.032(6) 0.028(5) -0.010(5) -0.012(5) -0.010(5) C17 0.025(5) 0.030(6) 0.028(5) -0.009(5) -0.007(4) -0.006(5) C107 0.029(6) 0.034(7) 0.023(5) -0.004(5) -0.008(4) 0.007(5) C76 0.024(5) 0.027(6) 0.022(5) -0.005(4) -0.005(4) -0.008(4) C106 0.036(6) 0.050(8) 0.021(5) -0.007(5) 0.003(5) 0.010(6) C53 0.040(6) 0.024(6) 0.028(6) -0.013(5) -0.003(5) 0.006(5) C57 0.036(6) 0.032(7) 0.044(7) -0.011(5) -0.015(5) -0.006(5) C77 0.033(6) 0.037(7) 0.020(5) -0.009(5) -0.008(4) 0.000(5) C16 0.032(6) 0.027(6) 0.039(6) -0.009(5) -0.002(5) -0.005(5) C78 0.033(6) 0.036(7) 0.025(5) -0.010(5) -0.008(5) 0.004(5) C21 0.034(6) 0.031(7) 0.041(7) -0.009(5) -0.012(5) -0.005(5) C59 0.030(6) 0.038(7) 0.056(8) -0.016(6) 0.024(6) -0.008(6) C15 0.035(6) 0.031(7) 0.067(9) -0.031(6) -0.001(6) 0.004(5) C75 0.020(5) 0.023(6) 0.040(6) 0.002(5) -0.009(4) -0.010(4) C3S 0.078(11) 0.007(6) 0.078(12) -0.015(6) 0.002(9) -0.008(6) C58 0.020(5) 0.045(8) 0.061(8) -0.030(7) 0.004(5) -0.005(5) C101 0.049(7) 0.046(8) 0.030(6) 0.011(5) -0.015(6) -0.015(6) C11 0.037(7) 0.032(7) 0.069(10) 0.001(7) 0.018(7) -0.012(6) C4S 0.17(3) 0.67(10) 0.037(14) -0.14(3) 0.017(17) 0.08(5) F13 0.041(4) 0.046(4) 0.015(3) 0.003(3) -0.008(3) -0.009(3) F3 0.044(4) 0.035(4) 0.065(5) -0.021(4) -0.017(4) 0.018(3) F10 0.019(3) 0.071(6) 0.094(7) -0.035(5) 0.002(4) -0.006(4) O1S 0.25(2) 0.147(16) 0.127(14) 0.037(12) -0.069(15) -0.154(17) C1S 0.110(14) 0.042(9) 0.076(12) -0.031(8) 0.002(10) -0.019(9) C2S 0.17(2) 0.20(3) 0.133(19) -0.14(2) 0.108(18) -0.15(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 Au3 O2 2.086(6) . ? Au3 P3 2.209(3) . ? Au3 Au4 2.9880(6) . ? Au3 Au4 3.1967(6) 2_656 ? Au4 O2 2.079(6) . ? Au4 P4 2.212(2) . ? Au4 Au3 3.1967(6) 2_656 ? Au2 O1 2.078(6) . ? Au2 P2 2.216(3) . ? Au2 Au1 2.9958(6) . ? Au2 Au1 3.2804(6) 2_766 ? Au1 O1 2.080(7) . ? Au1 P1 2.217(3) . ? Au1 Au2 3.2803(6) 2_766 ? Au6 O3 2.080(6) . ? Au6 P6 2.224(3) . ? Au6 Au5 3.1520(6) . ? Au6 Au5 3.1919(6) 2_755 ? Au5 O3 2.079(7) . ? Au5 P5 2.214(3) . ? Au5 Au6 3.1919(6) 2_755 ? Mo3 O6 1.670(7) . ? Mo3 O9 1.807(6) . ? Mo3 O14 1.847(6) . ? Mo3 O8 2.000(6) . ? Mo3 O13 2.010(6) . ? Mo3 O42 2.429(6) . ? Mo8 O20 1.665(7) . ? Mo8 O32 1.818(7) . ? Mo8 O25 1.837(7) . ? Mo8 O26 2.000(6) . ? Mo8 O14 2.020(6) . ? Mo8 O42 2.434(6) . ? Mo1 O4 1.678(7) . ? Mo1 O10 1.840(7) . ? Mo1 O7 1.849(7) . ? Mo1 O15 1.975(7) . ? Mo1 O9 2.021(6) . ? Mo1 O40 2.445(7) . ? Mo9 O21 1.683(7) . ? Mo9 O26 1.811(6) . ? Mo9 O15 1.850(7) . ? Mo9 O27 2.000(6) . ? Mo9 O33 2.014(7) . ? Mo9 O40 2.439(6) . ? Mo7 O19 1.680(6) . ? Mo7 O24 1.813(7) . ? Mo7 O13 1.834(7) . ? Mo7 O31 2.009(7) . ? Mo7 O25 2.013(7) . ? Mo7 O42 2.429(6) . ? Mo4 O16 1.670(6) . ? Mo4 O28 1.798(7) . ? Mo4 O27 1.842(7) . ? Mo4 O22 2.013(7) . ? Mo4 O10 2.014(7) . ? Mo4 O40 2.428(6) . ? Mo10 O37 1.680(7) . ? Mo10 O29 1.837(7) . ? Mo10 O34 1.844(7) . ? Mo10 O36 1.998(7) . ? Mo10 O28 2.007(7) . ? Mo10 O43 2.453(6) . ? Mo11 O38 1.689(7) . ? Mo11 O31 1.811(7) . ? Mo11 O35 1.859(7) . ? Mo11 O30 1.980(7) . ? Mo11 O34 2.022(7) . ? Mo11 O43 2.419(7) . ? Mo2 O5 1.685(7) . ? Mo2 O8 1.805(6) . ? Mo2 O12 1.839(7) . ? Mo2 O7 1.999(6) . ? Mo2 O11 2.005(6) . ? Mo2 O41 2.431(7) . ? Mo5 O17 1.674(7) . ? Mo5 O22 1.819(7) . ? Mo5 O11 1.840(7) . ? Mo5 O29 1.977(7) . ? Mo5 O23 2.007(7) . ? Mo5 O41 2.437(6) . ? Mo12 O39 1.683(7) . ? Mo12 O33 1.818(7) . ? Mo12 O36 1.844(7) . ? Mo12 O32 1.992(6) . ? Mo12 O35 2.013(7) . ? Mo12 O43 2.443(7) . ? Mo6 O18 1.695(7) . ? Mo6 O30 1.843(7) . ? Mo6 O23 1.843(6) . ? Mo6 O24 2.000(7) . ? Mo6 O12 2.003(7) . ? Mo6 O41 2.447(7) . ? P7 O41 1.526(7) . ? P7 O43 1.529(7) . ? P7 O40 1.533(7) . ? P7 O42 1.537(6) . ? P1 C13 1.780(11) . ? P1 C7 1.810(10) . ? P1 C1 1.811(11) . ? P3 C43 1.789(10) . ? P3 C37 1.807(10) . ? P3 C49 1.813(10) . ? P4 C55 1.804(10) . ? P4 C67 1.816(10) . ? P4 C61 1.817(10) . ? P5 C85 1.780(12) . ? P5 C79 1.790(11) . ? P5 C73 1.803(10) . ? P6 C91 1.816(11) . ? P6 C103 1.817(10) . ? P6 C97 1.826(11) . ? P2 C25 1.800(11) . ? P2 C19 1.810(12) . ? P2 C31 1.816(10) . ? F12 C70 1.369(11) . ? F8 C46 1.349(12) . ? F11 C64 1.384(13) . ? F7 C40 1.366(12) . ? F14 C82 1.369(13) . ? F6 C34 1.368(13) . ? F5 C28 1.354(13) . ? C85 C90 1.382(16) . ? C85 C86 1.420(17) . ? C61 C62 1.373(13) . ? C61 C66 1.375(15) . ? C108 C103 1.369(14) . ? C108 C107 1.407(14) . ? C97 C98 1.369(13) . ? C97 C102 1.380(15) . ? C50 C51 1.366(14) . ? C50 C49 1.383(14) . ? C43 C48 1.398(14) . ? C43 C44 1.402(16) . ? C13 C18 1.396(14) . ? C13 C14 1.404(14) . ? F16 C94 1.339(15) . ? C37 C42 1.395(13) . ? C37 C38 1.407(14) . ? F15 C88 1.334(15) . ? C18 C17 1.417(15) . ? C46 C45 1.374(18) . ? C46 C47 1.400(19) . ? C54 C53 1.375(14) . ? C54 C49 1.393(14) . ? F2 C10 1.345(13) . ? C19 C24 1.397(14) . ? C19 C20 1.414(14) . ? C60 C55 1.387(13) . ? C60 C59 1.400(15) . ? C55 C56 1.382(14) . ? C67 C72 1.403(12) . ? C67 C68 1.406(13) . ? C20 C21 1.361(15) . ? C42 C41 1.406(14) . ? C98 C99 1.386(15) . ? C31 C36 1.369(15) . ? C31 C32 1.410(15) . ? C72 C71 1.390(14) . ? C48 C47 1.395(15) . ? C71 C70 1.353(14) . ? C44 C45 1.404(15) . ? C38 C39 1.381(14) . ? C62 C63 1.375(14) . ? C25 C26 1.370(15) . ? C25 C30 1.406(16) . ? C70 C69 1.424(14) . ? C34 C33 1.333(19) . ? C34 C35 1.338(18) . ? C56 C57 1.391(15) . ? C73 C78 1.380(14) . ? C73 C74 1.402(15) . ? C24 C23 1.356(16) . ? C30 C29 1.367(16) . ? C68 C69 1.377(14) . ? F1 C4 1.336(16) . ? C102 C101 1.375(17) . ? C92 C91 1.354(16) . ? C92 C93 1.413(17) . ? C100 F17 1.351(14) . ? C100 C101 1.368(16) . ? C100 C99 1.385(15) . ? C32 C33 1.429(17) . ? C74 C75 1.374(14) . ? C103 C104 1.416(17) . ? C40 C39 1.370(15) . ? C40 C41 1.376(15) . ? C12 C7 1.364(14) . ? C12 C11 1.398(17) . ? C29 C28 1.377(17) . ? C83 C82 1.368(17) . ? C83 C84 1.399(15) . ? C80 C79 1.385(15) . ? C80 C81 1.402(17) . ? C23 C22 1.351(16) . ? C22 F4 1.355(13) . ? C22 C21 1.396(16) . ? C28 C27 1.346(19) . ? C66 C65 1.364(17) . ? C7 C8 1.390(16) . ? C1 C2 1.363(18) . ? C1 C6 1.370(18) . ? C91 C96 1.403(16) . ? C8 C9 1.377(17) . ? C95 C96 1.372(17) . ? C95 C94 1.42(2) . ? C79 C84 1.389(14) . ? C64 C63 1.350(17) . ? C64 C65 1.388(18) . ? C51 C52 1.364(15) . ? C82 C81 1.351(18) . ? C3 C2 1.411(18) . ? C3 C4 1.43(2) . ? C35 C36 1.389(16) . ? C93 C94 1.38(2) . ? C90 C89 1.410(18) . ? C86 C87 1.393(18) . ? C14 C15 1.400(16) . ? C6 C5 1.403(19) . ? C27 C26 1.414(17) . ? C10 C11 1.31(2) . ? C10 C9 1.38(2) . ? C88 C89 1.35(2) . ? C88 C87 1.42(2) . ? C104 C105 1.377(19) . ? C105 C106 1.386(18) . ? C4 C5 1.35(2) . ? O2S C4S 1.77(4) . ? F9 C52 1.362(12) . ? F18 C106 1.366(12) . ? C52 C53 1.372(15) . ? C17 C16 1.365(15) . ? C107 C106 1.350(15) . ? C76 F13 1.346(11) . ? C76 C75 1.352(15) . ? C76 C77 1.377(15) . ? C57 C58 1.375(17) . ? C77 C78 1.377(14) . ? C16 C15 1.332(17) . ? C16 F3 1.343(13) . ? C59 C58 1.336(19) . ? C3S C4S 1.21(5) . ? C58 F10 1.364(12) . ? O1S C2S 1.78(3) . ? C1S C2S 1.52(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 O2 Au3 P3 175.17(19) . . ? O2 Au3 Au4 44.06(17) . . ? P3 Au3 Au4 131.43(7) . . ? O2 Au3 Au4 67.49(18) . 2_656 ? P3 Au3 Au4 115.70(7) . 2_656 ? Au4 Au3 Au4 87.158(14) . 2_656 ? O2 Au4 P4 174.10(19) . . ? O2 Au4 Au3 44.27(18) . . ? P4 Au4 Au3 130.03(7) . . ? O2 Au4 Au3 71.75(18) . 2_656 ? P4 Au4 Au3 109.05(7) . 2_656 ? Au3 Au4 Au3 92.841(14) . 2_656 ? O1 Au2 P2 174.5(2) . . ? O1 Au2 Au1 43.93(19) . . ? P2 Au2 Au1 131.11(7) . . ? O1 Au2 Au1 66.28(18) . 2_766 ? P2 Au2 Au1 117.70(7) . 2_766 ? Au1 Au2 Au1 85.648(15) . 2_766 ? O1 Au1 P1 173.19(19) . . ? O1 Au1 Au2 43.87(17) . . ? P1 Au1 Au2 129.86(7) . . ? O1 Au1 Au2 72.99(17) . 2_766 ? P1 Au1 Au2 107.07(7) . 2_766 ? Au2 Au1 Au2 94.350(15) . 2_766 ? O3 Au6 P6 178.1(2) . . ? O3 Au6 Au5 40.71(18) . . ? P6 Au6 Au5 137.43(7) . . ? O3 Au6 Au5 69.39(18) . 2_755 ? P6 Au6 Au5 111.90(7) . 2_755 ? Au5 Au6 Au5 89.081(14) . 2_755 ? O3 Au5 P5 171.2(2) . . ? O3 Au5 Au6 40.74(18) . . ? P5 Au5 Au6 132.21(7) . . ? O3 Au5 Au6 70.86(19) . 2_755 ? P5 Au5 Au6 117.01(7) . 2_755 ? Au6 Au5 Au6 90.919(14) . 2_755 ? O6 Mo3 O9 104.9(3) . . ? O6 Mo3 O14 103.5(3) . . ? O9 Mo3 O14 99.4(3) . . ? O6 Mo3 O8 100.7(3) . . ? O9 Mo3 O8 85.4(3) . . ? O14 Mo3 O8 153.1(3) . . ? O6 Mo3 O13 97.2(3) . . ? O9 Mo3 O13 155.4(3) . . ? O14 Mo3 O13 85.5(3) . . ? O8 Mo3 O13 79.9(3) . . ? O6 Mo3 O42 167.5(3) . . ? O9 Mo3 O42 87.6(3) . . ? O14 Mo3 O42 73.3(2) . . ? O8 Mo3 O42 80.5(2) . . ? O13 Mo3 O42 70.6(2) . . ? O20 Mo8 O32 104.1(3) . . ? O20 Mo8 O25 102.0(3) . . ? O32 Mo8 O25 99.2(3) . . ? O20 Mo8 O26 102.3(3) . . ? O32 Mo8 O26 85.6(3) . . ? O25 Mo8 O26 153.2(3) . . ? O20 Mo8 O14 98.0(3) . . ? O32 Mo8 O14 155.9(3) . . ? O25 Mo8 O14 85.3(3) . . ? O26 Mo8 O14 80.4(3) . . ? O20 Mo8 O42 167.9(3) . . ? O32 Mo8 O42 87.9(3) . . ? O25 Mo8 O42 73.7(2) . . ? O26 Mo8 O42 80.3(2) . . ? O14 Mo8 O42 70.6(2) . . ? O4 Mo1 O10 103.0(3) . . ? O4 Mo1 O7 102.9(3) . . ? O10 Mo1 O7 96.3(3) . . ? O4 Mo1 O15 100.2(3) . . ? O10 Mo1 O15 88.5(3) . . ? O7 Mo1 O15 154.7(3) . . ? O4 Mo1 O9 101.3(3) . . ? O10 Mo1 O9 155.0(3) . . ? O7 Mo1 O9 84.1(3) . . ? O15 Mo1 O9 81.3(3) . . ? O4 Mo1 O40 171.3(3) . . ? O10 Mo1 O40 74.0(3) . . ? O7 Mo1 O40 85.6(3) . . ? O15 Mo1 O40 71.8(3) . . ? O9 Mo1 O40 81.2(2) . . ? O21 Mo9 O26 103.4(3) . . ? O21 Mo9 O15 103.4(3) . . ? O26 Mo9 O15 98.7(3) . . ? O21 Mo9 O27 100.3(3) . . ? O26 Mo9 O27 153.9(3) . . ? O15 Mo9 O27 86.2(3) . . ? O21 Mo9 O33 100.1(3) . . ? O26 Mo9 O33 84.9(3) . . ? O15 Mo9 O33 154.6(3) . . ? O27 Mo9 O33 80.2(3) . . ? O21 Mo9 O40 170.9(3) . . ? O26 Mo9 O40 85.7(2) . . ? O15 Mo9 O40 73.9(3) . . ? O27 Mo9 O40 71.0(2) . . ? O33 Mo9 O40 81.4(2) . . ? O19 Mo7 O24 104.2(3) . . ? O19 Mo7 O13 103.7(3) . . ? O24 Mo7 O13 99.0(3) . . ? O19 Mo7 O31 100.9(3) . . ? O24 Mo7 O31 84.0(3) . . ? O13 Mo7 O31 153.6(3) . . ? O19 Mo7 O25 98.5(3) . . ? O24 Mo7 O25 154.5(3) . . ? O13 Mo7 O25 86.6(3) . . ? O31 Mo7 O25 80.4(3) . . ? O19 Mo7 O42 169.2(3) . . ? O24 Mo7 O42 86.6(3) . . ? O13 Mo7 O42 73.3(2) . . ? O31 Mo7 O42 80.8(2) . . ? O25 Mo7 O42 71.1(2) . . ? O16 Mo4 O28 104.8(3) . . ? O16 Mo4 O27 102.3(3) . . ? O28 Mo4 O27 98.3(3) . . ? O16 Mo4 O22 101.0(3) . . ? O28 Mo4 O22 84.8(3) . . ? O27 Mo4 O22 154.8(3) . . ? O16 Mo4 O10 97.9(3) . . ? O28 Mo4 O10 154.8(3) . . ? O27 Mo4 O10 87.3(3) . . ? O22 Mo4 O10 80.1(3) . . ? O16 Mo4 O40 168.8(3) . . ? O28 Mo4 O40 86.3(3) . . ? O27 Mo4 O40 73.6(2) . . ? O22 Mo4 O40 81.7(2) . . ? O10 Mo4 O40 71.7(2) . . ? O37 Mo10 O29 103.1(3) . . ? O37 Mo10 O34 102.7(3) . . ? O29 Mo10 O34 97.1(3) . . ? O37 Mo10 O36 99.8(3) . . ? O29 Mo10 O36 155.1(3) . . ? O34 Mo10 O36 87.1(3) . . ? O37 Mo10 O28 101.6(3) . . ? O29 Mo10 O28 84.9(3) . . ? O34 Mo10 O28 154.5(3) . . ? O36 Mo10 O28 81.1(3) . . ? O37 Mo10 O43 170.2(3) . . ? O29 Mo10 O43 86.4(3) . . ? O34 Mo10 O43 73.9(3) . . ? O36 Mo10 O43 71.1(2) . . ? O28 Mo10 O43 80.9(2) . . ? O38 Mo11 O31 104.3(3) . . ? O38 Mo11 O35 102.2(3) . . ? O31 Mo11 O35 98.3(3) . . ? O38 Mo11 O30 101.0(3) . . ? O31 Mo11 O30 85.8(3) . . ? O35 Mo11 O30 154.7(3) . . ? O38 Mo11 O34 98.5(3) . . ? O31 Mo11 O34 155.4(3) . . ? O35 Mo11 O34 85.8(3) . . ? O30 Mo11 O34 80.8(3) . . ? O38 Mo11 O43 169.4(3) . . ? O31 Mo11 O43 85.9(3) . . ? O35 Mo11 O43 73.3(3) . . ? O30 Mo11 O43 82.2(3) . . ? O34 Mo11 O43 71.9(3) . . ? O5 Mo2 O8 103.7(3) . . ? O5 Mo2 O12 101.6(3) . . ? O8 Mo2 O12 97.8(3) . . ? O5 Mo2 O7 101.3(3) . . ? O8 Mo2 O7 85.8(3) . . ? O12 Mo2 O7 155.3(3) . . ? O5 Mo2 O11 99.5(3) . . ? O8 Mo2 O11 154.9(3) . . ? O12 Mo2 O11 86.7(3) . . ? O7 Mo2 O11 80.4(3) . . ? O5 Mo2 O41 169.2(3) . . ? O8 Mo2 O41 86.7(3) . . ? O12 Mo2 O41 73.9(3) . . ? O7 Mo2 O41 81.9(2) . . ? O11 Mo2 O41 70.7(2) . . ? O17 Mo5 O22 103.9(3) . . ? O17 Mo5 O11 101.8(3) . . ? O22 Mo5 O11 97.1(3) . . ? O17 Mo5 O29 102.7(3) . . ? O22 Mo5 O29 85.9(3) . . ? O11 Mo5 O29 153.8(3) . . ? O17 Mo5 O23 98.2(3) . . ? O22 Mo5 O23 156.3(3) . . ? O11 Mo5 O23 86.6(3) . . ? O29 Mo5 O23 80.9(3) . . ? O17 Mo5 O41 168.6(3) . . ? O22 Mo5 O41 87.0(3) . . ? O11 Mo5 O41 73.1(2) . . ? O29 Mo5 O41 81.2(3) . . ? O23 Mo5 O41 71.7(2) . . ? O39 Mo12 O33 103.5(3) . . ? O39 Mo12 O36 101.9(3) . . ? O33 Mo12 O36 97.9(3) . . ? O39 Mo12 O32 102.2(3) . . ? O33 Mo12 O32 86.0(3) . . ? O36 Mo12 O32 153.9(3) . . ? O39 Mo12 O35 99.9(3) . . ? O33 Mo12 O35 155.0(3) . . ? O36 Mo12 O35 85.7(3) . . ? O32 Mo12 O35 80.5(3) . . ? O39 Mo12 O43 169.4(3) . . ? O33 Mo12 O43 86.8(3) . . ? O36 Mo12 O43 73.7(3) . . ? O32 Mo12 O43 80.8(2) . . ? O35 Mo12 O43 70.4(2) . . ? O18 Mo6 O30 104.7(3) . . ? O18 Mo6 O23 102.8(3) . . ? O30 Mo6 O23 97.5(3) . . ? O18 Mo6 O24 101.5(3) . . ? O30 Mo6 O24 84.2(3) . . ? O23 Mo6 O24 154.3(3) . . ? O18 Mo6 O12 98.7(3) . . ? O30 Mo6 O12 154.2(3) . . ? O23 Mo6 O12 87.3(3) . . ? O24 Mo6 O12 80.8(3) . . ? O18 Mo6 O41 169.2(3) . . ? O30 Mo6 O41 86.0(3) . . ? O23 Mo6 O41 73.9(3) . . ? O24 Mo6 O41 80.6(2) . . ? O12 Mo6 O41 71.0(2) . . ? O41 P7 O43 109.6(4) . . ? O41 P7 O40 109.2(4) . . ? O43 P7 O40 110.1(4) . . ? O41 P7 O42 109.3(4) . . ? O43 P7 O42 109.1(3) . . ? O40 P7 O42 109.5(4) . . ? C13 P1 C7 105.6(5) . . ? C13 P1 C1 107.1(5) . . ? C7 P1 C1 106.9(5) . . ? C13 P1 Au1 110.4(4) . . ? C7 P1 Au1 114.7(3) . . ? C1 P1 Au1 111.7(4) . . ? C43 P3 C37 106.5(5) . . ? C43 P3 C49 104.7(5) . . ? C37 P3 C49 105.9(5) . . ? C43 P3 Au3 114.2(3) . . ? C37 P3 Au3 111.0(4) . . ? C49 P3 Au3 113.9(4) . . ? C55 P4 C67 107.0(4) . . ? C55 P4 C61 104.9(4) . . ? C67 P4 C61 106.5(5) . . ? C55 P4 Au4 111.9(3) . . ? C67 P4 Au4 111.4(3) . . ? C61 P4 Au4 114.6(3) . . ? C85 P5 C79 108.0(5) . . ? C85 P5 C73 106.7(5) . . ? C79 P5 C73 104.2(5) . . ? C85 P5 Au5 105.7(4) . . ? C79 P5 Au5 113.5(3) . . ? C73 P5 Au5 118.3(4) . . ? C91 P6 C103 102.8(5) . . ? C91 P6 C97 109.8(5) . . ? C103 P6 C97 104.9(5) . . ? C91 P6 Au6 113.0(3) . . ? C103 P6 Au6 113.4(4) . . ? C97 P6 Au6 112.3(3) . . ? C25 P2 C19 105.7(5) . . ? C25 P2 C31 107.1(5) . . ? C19 P2 C31 104.2(5) . . ? C25 P2 Au2 111.8(3) . . ? C19 P2 Au2 115.9(3) . . ? C31 P2 Au2 111.5(3) . . ? Mo9 O26 Mo8 152.6(4) . . ? Au4 O2 Au3 91.7(2) . . ? Mo2 O8 Mo3 151.3(4) . . ? Mo8 O25 Mo7 125.7(3) . . ? Mo8 O32 Mo12 150.6(4) . . ? Mo1 O10 Mo4 125.0(3) . . ? Mo1 O7 Mo2 151.0(3) . . ? Mo7 O13 Mo3 126.3(3) . . ? Mo7 O24 Mo6 153.4(4) . . ? Au5 O3 Au6 98.6(3) . . ? Mo11 O35 Mo12 125.9(4) . . ? Mo10 O29 Mo5 151.2(4) . . ? P7 O41 Mo2 125.2(4) . . ? P7 O41 Mo5 125.9(4) . . ? Mo2 O41 Mo5 89.7(2) . . ? P7 O41 Mo6 126.3(4) . . ? Mo2 O41 Mo6 89.1(2) . . ? Mo5 O41 Mo6 89.0(2) . . ? Mo9 O15 Mo1 125.8(4) . . ? P7 O42 Mo7 125.6(4) . . ? P7 O42 Mo3 125.7(3) . . ? Mo7 O42 Mo3 89.8(2) . . ? P7 O42 Mo8 124.7(3) . . ? Mo7 O42 Mo8 89.57(19) . . ? Mo3 O42 Mo8 90.2(2) . . ? Mo4 O28 Mo10 152.8(4) . . ? Mo3 O9 Mo1 151.8(4) . . ? Mo6 O23 Mo5 125.4(4) . . ? Mo3 O14 Mo8 125.9(3) . . ? Mo2 O12 Mo6 125.9(3) . . ? Mo11 O31 Mo7 151.6(4) . . ? Mo12 O33 Mo9 150.9(4) . . ? Mo6 O30 Mo11 151.0(4) . . ? P7 O40 Mo4 125.7(4) . . ? P7 O40 Mo9 125.4(3) . . ? Mo4 O40 Mo9 89.4(2) . . ? P7 O40 Mo1 126.8(4) . . ? Mo4 O40 Mo1 89.1(2) . . ? Mo9 O40 Mo1 88.4(2) . . ? Au2 O1 Au1 92.2(3) . . ? Mo5 O22 Mo4 150.4(4) . . ? P7 O43 Mo11 126.0(4) . . ? P7 O43 Mo12 126.0(4) . . ? Mo11 O43 Mo12 90.4(2) . . ? P7 O43 Mo10 124.7(3) . . ? Mo11 O43 Mo10 89.4(2) . . ? Mo12 O43 Mo10 88.9(2) . . ? Mo10 O34 Mo11 124.8(4) . . ? Mo12 O36 Mo10 126.3(4) . . ? Mo4 O27 Mo9 125.9(4) . . ? Mo5 O11 Mo2 126.4(3) . . ? C90 C85 C86 117.9(11) . . ? C90 C85 P5 120.0(9) . . ? C86 C85 P5 122.1(9) . . ? C62 C61 C66 119.7(10) . . ? C62 C61 P4 118.2(8) . . ? C66 C61 P4 122.1(8) . . ? C103 C108 C107 120.2(10) . . ? C98 C97 C102 119.6(10) . . ? C98 C97 P6 123.3(8) . . ? C102 C97 P6 117.0(8) . . ? C51 C50 C49 120.9(9) . . ? C48 C43 C44 118.7(9) . . ? C48 C43 P3 118.9(8) . . ? C44 C43 P3 122.4(8) . . ? C18 C13 C14 116.9(10) . . ? C18 C13 P1 120.3(8) . . ? C14 C13 P1 122.8(9) . . ? C42 C37 C38 119.2(9) . . ? C42 C37 P3 121.0(8) . . ? C38 C37 P3 119.7(7) . . ? C13 C18 C17 121.3(10) . . ? F8 C46 C45 117.5(12) . . ? F8 C46 C47 117.9(12) . . ? C45 C46 C47 124.7(10) . . ? C53 C54 C49 120.7(10) . . ? C24 C19 C20 118.3(10) . . ? C24 C19 P2 121.3(8) . . ? C20 C19 P2 120.4(8) . . ? C55 C60 C59 120.3(11) . . ? C56 C55 C60 118.8(9) . . ? C56 C55 P4 119.4(7) . . ? C60 C55 P4 121.9(8) . . ? C72 C67 C68 119.9(9) . . ? C72 C67 P4 118.3(7) . . ? C68 C67 P4 121.8(7) . . ? C21 C20 C19 120.0(10) . . ? C37 C42 C41 120.2(10) . . ? C97 C98 C99 121.5(10) . . ? C36 C31 C32 120.3(10) . . ? C36 C31 P2 118.5(7) . . ? C32 C31 P2 121.2(9) . . ? C71 C72 C67 120.3(9) . . ? C50 C49 C54 118.8(9) . . ? C50 C49 P3 123.0(8) . . ? C54 C49 P3 118.3(8) . . ? C47 C48 C43 121.5(11) . . ? C70 C71 C72 118.5(9) . . ? C43 C44 C45 121.6(11) . . ? C39 C38 C37 121.2(10) . . ? C61 C62 C63 121.1(10) . . ? C26 C25 C30 117.6(10) . . ? C26 C25 P2 122.2(9) . . ? C30 C25 P2 120.2(8) . . ? C71 C70 F12 119.5(9) . . ? C71 C70 C69 123.7(10) . . ? F12 C70 C69 116.8(9) . . ? C33 C34 C35 124.8(12) . . ? C33 C34 F6 115.8(12) . . ? C35 C34 F6 119.4(13) . . ? C55 C56 C57 120.9(10) . . ? C78 C73 C74 118.3(10) . . ? C78 C73 P5 123.0(9) . . ? C74 C73 P5 118.6(8) . . ? C23 C24 C19 122.1(11) . . ? C29 C30 C25 122.4(11) . . ? C69 C68 C67 120.5(9) . . ? C101 C102 C97 119.9(10) . . ? C91 C92 C93 122.1(12) . . ? F17 C100 C101 119.6(11) . . ? F17 C100 C99 118.9(11) . . ? C101 C100 C99 121.5(12) . . ? C31 C32 C33 117.7(12) . . ? C75 C74 C73 120.7(10) . . ? C108 C103 C104 119.7(10) . . ? C108 C103 P6 121.7(8) . . ? C104 C103 P6 118.6(9) . . ? F7 C40 C39 117.5(10) . . ? F7 C40 C41 117.7(9) . . ? C39 C40 C41 124.8(10) . . ? C68 C69 C70 117.2(10) . . ? C7 C12 C11 119.6(12) . . ? C30 C29 C28 117.1(12) . . ? C82 C83 C84 116.1(11) . . ? C100 C99 C98 117.6(10) . . ? C79 C80 C81 121.6(11) . . ? C22 C23 C24 117.7(11) . . ? C23 C22 F4 118.5(10) . . ? C23 C22 C21 123.7(11) . . ? F4 C22 C21 117.7(11) . . ? C48 C47 C46 116.7(11) . . ? C27 C28 F5 117.7(12) . . ? C27 C28 C29 124.1(12) . . ? F5 C28 C29 118.1(12) . . ? C65 C66 C61 120.8(11) . . ? C12 C7 C8 118.6(10) . . ? C12 C7 P1 119.4(8) . . ? C8 C7 P1 121.9(8) . . ? C2 C1 C6 119.1(12) . . ? C2 C1 P1 118.4(10) . . ? C6 C1 P1 122.3(9) . . ? C92 C91 C96 120.4(11) . . ? C92 C91 P6 117.1(9) . . ? C96 C91 P6 122.4(9) . . ? C9 C8 C7 120.8(12) . . ? C96 C95 C94 118.9(12) . . ? C80 C79 C84 117.9(10) . . ? C80 C79 P5 121.4(8) . . ? C84 C79 P5 120.6(8) . . ? C40 C41 C42 117.2(9) . . ? C63 C64 F11 117.4(11) . . ? C63 C64 C65 123.5(11) . . ? F11 C64 C65 119.0(12) . . ? C52 C51 C50 118.8(10) . . ? C95 C96 C91 119.8(12) . . ? C81 C82 C83 125.4(11) . . ? C81 C82 F14 116.5(12) . . ? C83 C82 F14 118.1(11) . . ? C2 C3 C4 116.3(15) . . ? C34 C35 C36 118.6(12) . . ? C94 C93 C92 116.6(12) . . ? C31 C36 C35 120.3(11) . . ? C79 C84 C83 122.0(11) . . ? C85 C90 C89 122.5(13) . . ? C82 C81 C80 116.9(12) . . ? C87 C86 C85 121.1(13) . . ? C40 C39 C38 117.3(10) . . ? C15 C14 C13 121.4(11) . . ? C1 C6 C5 122.9(15) . . ? F16 C94 C93 118.3(14) . . ? F16 C94 C95 119.6(13) . . ? C93 C94 C95 122.1(12) . . ? C28 C27 C26 117.5(13) . . ? C1 C2 C3 121.5(15) . . ? C25 C26 C27 121.3(13) . . ? C46 C45 C44 116.7(11) . . ? C66 C65 C64 117.4(12) . . ? C11 C10 F2 118.6(14) . . ? C11 C10 C9 121.5(11) . . ? F2 C10 C9 119.9(14) . . ? C34 C33 C32 118.4(11) . . ? F15 C88 C89 119.1(15) . . ? F15 C88 C87 117.4(14) . . ? C89 C88 C87 123.4(13) . . ? C86 C87 C88 117.4(13) . . ? C8 C9 C10 118.4(12) . . ? C105 C104 C103 120.5(13) . . ? C104 C105 C106 117.2(12) . . ? C88 C89 C90 117.6(14) . . ? F1 C4 C5 121.8(16) . . ? F1 C4 C3 114.9(16) . . ? C5 C4 C3 123.3(14) . . ? C4 C5 C6 116.8(16) . . ? F9 C52 C51 119.2(10) . . ? F9 C52 C53 118.2(10) . . ? C51 C52 C53 122.6(10) . . ? C64 C63 C62 117.5(10) . . ? C16 C17 C18 117.9(10) . . ? C106 C107 C108 118.0(10) . . ? F13 C76 C75 119.8(10) . . ? F13 C76 C77 118.0(9) . . ? C75 C76 C77 122.2(10) . . ? C107 C106 F18 118.3(10) . . ? C107 C106 C105 124.3(11) . . ? F18 C106 C105 117.4(11) . . ? C52 C53 C54 118.2(10) . . ? C58 C57 C56 118.0(11) . . ? C76 C77 C78 118.5(10) . . ? C15 C16 F3 119.7(10) . . ? C15 C16 C17 123.4(11) . . ? F3 C16 C17 117.0(11) . . ? C77 C78 C73 121.1(11) . . ? C20 C21 C22 118.1(11) . . ? C58 C59 C60 118.9(11) . . ? C16 C15 C14 119.1(11) . . ? C76 C75 C74 119.1(10) . . ? C59 C58 F10 119.7(11) . . ? C59 C58 C57 123.0(11) . . ? F10 C58 C57 117.2(12) . . ? C100 C101 C102 119.8(11) . . ? C10 C11 C12 121.0(12) . . ? C3S C4S O2S 147(4) . . ? C1S C2S O1S 105.0(17) . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 28.31 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 3.874 _refine_diff_density_min -1.504 _refine_diff_density_rms 0.450 _database_code_depnum_ccdc_archive 'CCDC 940033'