data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Dr Mitchell Bruce' _publ_contact_author_address ; Department of Chemistry University of Maine 5706-Aubert Hall Orono Maine 04469-5706 UNITED STATES OF AMERICA ; _publ_contact_author_email MBRUCE@MAINE.EDU _publ_requested_category ? _publ_requested_coeditor_name ? _publ_section_title ; Novel Metallamacrocyclic Gold(I) Thiolate Cluster Complex: Structure and Luminescence of [Au~9~(\m-dppm)~4~(\m-p-tc)~6~] (PF~6~)~3~ ; # The loop structure below should contain the names and addresses # of all authors, in the required order of publication. Repeat as # necessary. loop_ _publ_author_name _publ_author_address J.Chen ; Department of Chemistry The University of Maine Orono, ME 04469-5706 ; A.A.Mohamed ; Department of Chemistry The University of Maine Orono, ME 04469-5706 ; H.E.Abdou ; Department of Chemistry The University of Maine Orono, ME 04469-5706 ; 'J.A.Krause Bauer' ; Department of Chemistry University of Cincinnati Cincinnati, OH 45221-0172 ; 'J.P.Fackler Jr.' ; Department of Chemistry Laboratory for Molecular Structure and Bonding Texas A&M University College Station, TX 77842-3012 ; ; A.E.Bruce ; ; Department of Chemistry The University of Maine Orono, ME 04469-5706 ; M.R.M.Bruce ; Department of Chemistry The University of Maine Orono, ME 04469-5706 ; #====================================================================== data_Au9 _database_code_depnum_ccdc_archive 'CCDC 250901' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C142 H130 Au9 P8 S6, 3 (P F6)' _chemical_formula_sum 'C142 H130 Au9 F18 P11 S6' _chemical_formula_weight 4484.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 21.5548(8) _cell_length_b 29.0974(11) _cell_length_c 23.1299(10) _cell_angle_alpha 90.00 _cell_angle_beta 91.2950(10) _cell_angle_gamma 90.00 _cell_volume 14503.1(10) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 26.0 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.054 _exptl_crystal_density_method ? _exptl_crystal_F_000 8464 _exptl_absorpt_coefficient_mu 9.345 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.202 _exptl_absorpt_correction_T_max 0.284 _exptl_absorpt_process_details 'SADABS, Sheldrick' _exptl_special_details ; The first 50 frames of data were recollected for a decay correction. The decay correction was applied simultaneously with the absorption correction in SADABS. No formal measure of the extent of decay is printed out by this program. The final unit cell is obtained from the refinement of the XYZ weighted centroids of reflections above 20 \s(I). Note that the absorption correction parameters Tmin and Tmax also reflect beam corrections, etc. As a result, the numerical values for Tmin and Tmax may differ from expected values based solely on absorption effects and crystal size. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'SMART 1K CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 0.81 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 81562 _diffrn_reflns_av_R_equivalents 0.0785 _diffrn_reflns_av_sigmaI/netI 0.0723 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.18 _diffrn_reflns_theta_max 26.02 _reflns_number_total 28437 _reflns_number_gt 18990 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Bruker SMART v5.051' _computing_cell_refinement 'Bruker SAINT v5.A06' _computing_data_reduction 'Bruker SAINT v5.A06' _computing_structure_solution 'Bruker SHELXTL v5.03' _computing_structure_refinement 'Bruker SHELXTL v5.1NT, 6.14' _computing_molecular_graphics 'Bruker SHELXTL v5.1NT, 6.14' _computing_publication_material 'Bruker SHELXTL v6.14' _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 -C~6~H~5~ and -C~6~H~4~CH~3~ groups with carbons C29-C34, C42-C47, C67-C72, C98-C103 and C104-C109 were restrained to be flat; others were allowed to refine without restraints. Disorder is observed in a number of the phenyl rings as indicated by the large anisotropic displacement paramters associated with some of the carbons. Displacement parameters for rings C67-C72, C104-C109 and C136-C142 were restrained to be equivalent to the better behaved displacement parameters of rings C60-C65, C22-C28 and C98-C103, respectively. The final difference map appeared featureless, the largest residual electron density peaks are within approximately 1\%A of the Au atoms. ; _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^)+(0.0653P)^2^+117.1999P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 28437 _refine_ls_number_parameters 1561 _refine_ls_number_restraints 27 _refine_ls_R_factor_all 0.0975 _refine_ls_R_factor_gt 0.0515 _refine_ls_wR_factor_ref 0.1447 _refine_ls_wR_factor_gt 0.1172 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.13419(3) 0.198966(17) 0.60659(2) 0.04990(15) Uani 1 1 d . . . Au2 Au 0.15873(2) 0.268185(14) 0.506826(19) 0.02965(11) Uani 1 1 d . . . Au3 Au 0.27333(2) 0.320687(14) 0.460534(18) 0.02804(10) Uani 1 1 d . . . Au4 Au 0.36184(2) 0.385407(14) 0.52145(2) 0.03243(11) Uani 1 1 d . . . Au5 Au 0.49941(2) 0.306174(15) 0.54672(3) 0.04333(13) Uani 1 1 d . . . Au6 Au 0.47513(2) 0.202125(15) 0.51739(2) 0.03861(12) Uani 1 1 d . . . Au7 Au 0.35194(2) 0.143070(14) 0.51144(2) 0.03277(11) Uani 1 1 d . . . Au8 Au 0.22347(2) 0.127942(16) 0.56529(2) 0.03528(11) Uani 1 1 d . . . Au9 Au 0.38564(3) 0.262584(17) 0.43679(2) 0.05067(15) Uani 1 1 d . . . S1 S 0.25624(14) 0.28031(9) 0.54773(12) 0.0304(6) Uani 1 1 d . . . S2 S 0.2346(2) 0.18038(12) 0.64178(14) 0.0518(9) Uani 1 1 d . . . S3 S 0.38375(14) 0.20800(9) 0.56876(15) 0.0360(7) Uani 1 1 d . . . S4 S 0.3078(2) 0.20786(12) 0.43609(15) 0.0547(10) Uani 1 1 d . . . S5 S 0.4552(2) 0.32275(12) 0.43575(16) 0.0561(10) Uani 1 1 d . . . S6 S 0.40686(14) 0.33577(9) 0.59014(13) 0.0335(7) Uani 1 1 d . . . P1 P 0.0335(2) 0.21431(11) 0.58175(17) 0.0508(10) Uani 1 1 d . . . P2 P 0.06236(15) 0.26056(10) 0.46750(14) 0.0334(7) Uani 1 1 d . . . P3 P 0.28412(15) 0.35911(10) 0.37504(13) 0.0322(7) Uani 1 1 d . . . P4 P 0.33234(15) 0.43698(10) 0.45224(13) 0.0324(7) Uani 1 1 d . . . P5 P 0.59908(17) 0.28058(11) 0.5467(2) 0.0536(10) Uani 1 1 d . . . P6 P 0.57209(15) 0.18959(10) 0.48503(17) 0.0407(8) Uani 1 1 d . . . P7 P 0.33595(13) 0.06930(9) 0.48274(12) 0.0272(6) Uani 1 1 d . . . P8 P 0.19805(14) 0.06986(10) 0.50397(13) 0.0315(7) Uani 1 1 d . . . C1 C 0.2406(5) 0.3210(4) 0.6044(5) 0.026(2) Uani 1 1 d . . . C2 C 0.2642(6) 0.3104(4) 0.6593(5) 0.039(3) Uani 1 1 d . . . H1 H 0.2842 0.2817 0.6661 0.047 Uiso 1 1 calc R . . C3 C 0.2586(7) 0.3413(5) 0.7034(5) 0.049(3) Uani 1 1 d . . . H2 H 0.2737 0.3335 0.7410 0.058 Uiso 1 1 calc R . . C4 C 0.2311(6) 0.3841(4) 0.6942(6) 0.045(3) Uani 1 1 d . . . C5 C 0.2067(6) 0.3938(4) 0.6394(5) 0.040(3) Uani 1 1 d . . . H3 H 0.1865 0.4224 0.6324 0.048 Uiso 1 1 calc R . . C6 C 0.2115(6) 0.3623(4) 0.5955(5) 0.037(3) Uani 1 1 d . . . H4 H 0.1944 0.3693 0.5583 0.045 Uiso 1 1 calc R . . C7 C 0.2308(8) 0.4200(5) 0.7419(6) 0.064(4) Uani 1 1 d . . . H5 H 0.2085 0.4474 0.7282 0.096 Uiso 1 1 calc R . . H6 H 0.2736 0.4283 0.7526 0.096 Uiso 1 1 calc R . . H7 H 0.2101 0.4075 0.7758 0.096 Uiso 1 1 calc R . . C8 C 0.4076(6) 0.1894(4) 0.6388(6) 0.042(3) Uani 1 1 d . . . C9 C 0.3981(7) 0.2200(5) 0.6851(6) 0.057(4) Uani 1 1 d . . . H8 H 0.3819 0.2499 0.6778 0.069 Uiso 1 1 calc R . . C10 C 0.4120(9) 0.2067(5) 0.7395(8) 0.075(5) Uani 1 1 d . . . H9 H 0.4048 0.2276 0.7701 0.089 Uiso 1 1 calc R . . C11 C 0.4369(8) 0.1633(6) 0.7533(7) 0.070(5) Uani 1 1 d . . . C12 C 0.4455(8) 0.1328(5) 0.7068(6) 0.061(4) Uani 1 1 d . . . H10 H 0.4607 0.1027 0.7142 0.074 Uiso 1 1 calc R . . C13 C 0.4324(6) 0.1461(4) 0.6510(7) 0.048(3) Uani 1 1 d . . . H11 H 0.4402 0.1255 0.6202 0.058 Uiso 1 1 calc R . . C14 C 0.4465(12) 0.1496(7) 0.8140(8) 0.110(8) Uani 1 1 d . . . H12 H 0.4371 0.1757 0.8393 0.165 Uiso 1 1 calc R . . H13 H 0.4898 0.1403 0.8205 0.165 Uiso 1 1 calc R . . H14 H 0.4191 0.1238 0.8229 0.165 Uiso 1 1 calc R . . C15 C 0.2264(8) 0.1386(4) 0.6989(6) 0.049(4) Uani 1 1 d . . . C16 C 0.1706(10) 0.1199(7) 0.7141(8) 0.092(7) Uani 1 1 d . . . H15 H 0.1335 0.1275 0.6934 0.110 Uiso 1 1 calc R . . C17 C 0.1698(10) 0.0880(6) 0.7626(8) 0.089(7) Uani 1 1 d . . . H16 H 0.1313 0.0752 0.7737 0.107 Uiso 1 1 calc R . . C18 C 0.2222(8) 0.0762(5) 0.7924(7) 0.058(4) Uani 1 1 d . . . C19 C 0.2765(9) 0.0951(7) 0.7737(8) 0.080(5) Uani 1 1 d . . . H17 H 0.3141 0.0870 0.7932 0.096 Uiso 1 1 calc R . . C20 C 0.2791(9) 0.1252(6) 0.7283(8) 0.080(6) Uani 1 1 d . . . H18 H 0.3181 0.1369 0.7171 0.096 Uiso 1 1 calc R . . C21 C 0.2196(11) 0.0440(6) 0.8443(8) 0.091(7) Uani 1 1 d . . . H19 H 0.1769 0.0334 0.8491 0.137 Uiso 1 1 calc R . . H20 H 0.2336 0.0605 0.8792 0.137 Uiso 1 1 calc R . . H21 H 0.2467 0.0175 0.8381 0.137 Uiso 1 1 calc R . . C22 C 0.4286(7) 0.3759(4) 0.6463(6) 0.045(2) Uani 1 1 d . . . C23 C 0.3882(8) 0.4103(5) 0.6612(6) 0.056(3) Uani 1 1 d . . . H22 H 0.3491 0.4129 0.6416 0.067 Uiso 1 1 calc R . . C24 C 0.4045(8) 0.4415(5) 0.7051(7) 0.065(3) Uani 1 1 d . . . H23 H 0.3772 0.4660 0.7141 0.077 Uiso 1 1 calc R . . C25 C 0.4602(9) 0.4367(5) 0.7352(7) 0.066(3) Uani 1 1 d . . . C26 C 0.4987(9) 0.4032(6) 0.7206(7) 0.070(3) Uani 1 1 d . . . H24 H 0.5374 0.4006 0.7406 0.084 Uiso 1 1 calc R . . C27 C 0.4840(8) 0.3716(5) 0.6763(8) 0.067(3) Uani 1 1 d . . . H25 H 0.5120 0.3475 0.6674 0.080 Uiso 1 1 calc R . . C28 C 0.4778(11) 0.4740(7) 0.7804(9) 0.103(5) Uani 1 1 d . . . H26 H 0.5185 0.4669 0.7978 0.155 Uiso 1 1 calc R . . H27 H 0.4465 0.4747 0.8105 0.155 Uiso 1 1 calc R . . H28 H 0.4794 0.5041 0.7613 0.155 Uiso 1 1 calc R . . C29 C 0.3153(6) 0.3259(4) 0.3168(5) 0.039(3) Uani 1 1 d D . . C30 C 0.2868(7) 0.2834(4) 0.3056(5) 0.047(3) Uani 1 1 d D . . H29 H 0.2528 0.2735 0.3280 0.057 Uiso 1 1 calc R . . C31 C 0.3088(9) 0.2559(5) 0.2612(6) 0.068(5) Uani 1 1 d D . . H30 H 0.2891 0.2272 0.2534 0.081 Uiso 1 1 calc R . . C32 C 0.3570(11) 0.2686(6) 0.2293(7) 0.084(7) Uani 1 1 d D . . H31 H 0.3706 0.2497 0.1986 0.101 Uiso 1 1 calc R . . C33 C 0.3870(12) 0.3106(8) 0.2419(9) 0.114(9) Uani 1 1 d D . . H32 H 0.4231 0.3191 0.2215 0.136 Uiso 1 1 calc R . . C34 C 0.3636(10) 0.3396(6) 0.2847(7) 0.085(6) Uani 1 1 d D . . H33 H 0.3816 0.3690 0.2910 0.102 Uiso 1 1 calc R . . C35 C 0.2114(6) 0.3827(4) 0.3453(5) 0.031(3) Uani 1 1 d . . . C36 C 0.1572(6) 0.3786(4) 0.3753(6) 0.041(3) Uani 1 1 d . . . H34 H 0.1572 0.3625 0.4110 0.050 Uiso 1 1 calc R . . C37 C 0.1037(7) 0.3976(5) 0.3541(7) 0.059(4) Uani 1 1 d . . . H35 H 0.0664 0.3947 0.3748 0.071 Uiso 1 1 calc R . . C38 C 0.1037(7) 0.4214(5) 0.3020(7) 0.056(4) Uani 1 1 d . . . H36 H 0.0665 0.4348 0.2870 0.068 Uiso 1 1 calc R . . C39 C 0.1580(8) 0.4254(5) 0.2722(7) 0.058(4) Uani 1 1 d . . . H37 H 0.1580 0.4419 0.2368 0.069 Uiso 1 1 calc R . . C40 C 0.2126(7) 0.4058(4) 0.2930(6) 0.049(3) Uani 1 1 d . . . H38 H 0.2498 0.4081 0.2719 0.058 Uiso 1 1 calc R . . C41 C 0.3375(6) 0.4085(4) 0.3814(5) 0.036(3) Uani 1 1 d . . . H39 H 0.3806 0.3979 0.3760 0.043 Uiso 1 1 calc R . . H40 H 0.3274 0.4310 0.3504 0.043 Uiso 1 1 calc R . . C42 C 0.2563(6) 0.4617(4) 0.4540(5) 0.034(3) Uani 1 1 d D . . C43 C 0.2283(6) 0.4829(3) 0.4055(5) 0.037(3) Uani 1 1 d D . . H41 H 0.2509 0.4852 0.3709 0.044 Uiso 1 1 calc R . . C44 C 0.1694(6) 0.5004(4) 0.4069(6) 0.047(3) Uani 1 1 d D . . H42 H 0.1519 0.5150 0.3736 0.057 Uiso 1 1 calc R . . C45 C 0.1356(7) 0.4969(5) 0.4561(8) 0.060(4) Uani 1 1 d D . . H43 H 0.0938 0.5072 0.4564 0.072 Uiso 1 1 calc R . . C46 C 0.1633(7) 0.4781(5) 0.5061(7) 0.057(4) Uani 1 1 d D . . H44 H 0.1408 0.4770 0.5409 0.068 Uiso 1 1 calc R . . C47 C 0.2223(6) 0.4612(4) 0.5051(5) 0.037(3) Uani 1 1 d D . . H45 H 0.2406 0.4488 0.5394 0.045 Uiso 1 1 calc R . . C48 C 0.3856(5) 0.4853(4) 0.4510(6) 0.037(3) Uani 1 1 d . . . C49 C 0.3942(7) 0.5084(4) 0.5041(7) 0.052(4) Uani 1 1 d . . . H46 H 0.3717 0.4993 0.5371 0.062 Uiso 1 1 calc R . . C50 C 0.4372(8) 0.5454(5) 0.5077(8) 0.071(5) Uani 1 1 d . . . H47 H 0.4438 0.5615 0.5429 0.085 Uiso 1 1 calc R . . C51 C 0.4689(8) 0.5572(5) 0.4591(8) 0.066(5) Uani 1 1 d . . . H48 H 0.4973 0.5821 0.4612 0.079 Uiso 1 1 calc R . . C52 C 0.4612(8) 0.5350(5) 0.4090(8) 0.071(5) Uani 1 1 d . . . H49 H 0.4845 0.5439 0.3764 0.085 Uiso 1 1 calc R . . C53 C 0.4189(6) 0.4984(5) 0.4043(6) 0.050(4) Uani 1 1 d . . . H50 H 0.4134 0.4827 0.3685 0.061 Uiso 1 1 calc R . . C54 C 0.6133(6) 0.1480(4) 0.5305(6) 0.043(3) Uani 1 1 d . . . C55 C 0.6756(7) 0.1387(5) 0.5237(8) 0.064(4) Uani 1 1 d . . . H51 H 0.6977 0.1541 0.4944 0.077 Uiso 1 1 calc R . . C56 C 0.7063(8) 0.1071(6) 0.5589(8) 0.068(5) Uani 1 1 d . . . H52 H 0.7491 0.1010 0.5537 0.082 Uiso 1 1 calc R . . C57 C 0.6746(8) 0.0848(5) 0.6011(7) 0.056(4) Uani 1 1 d . . . H53 H 0.6957 0.0638 0.6260 0.067 Uiso 1 1 calc R . . C58 C 0.6142(8) 0.0924(5) 0.6075(7) 0.063(4) Uani 1 1 d . . . H54 H 0.5922 0.0757 0.6357 0.076 Uiso 1 1 calc R . . C59 C 0.5827(7) 0.1249(4) 0.5727(7) 0.054(4) Uani 1 1 d . . . H55 H 0.5400 0.1308 0.5785 0.065 Uiso 1 1 calc R . . C60 C 0.5779(6) 0.1687(4) 0.4111(7) 0.051(3) Uani 1 1 d . . . C61 C 0.5300(7) 0.1434(5) 0.3865(8) 0.062(3) Uani 1 1 d . . . H56 H 0.4932 0.1382 0.4074 0.074 Uiso 1 1 calc R . . C62 C 0.5357(10) 0.1254(5) 0.3305(8) 0.077(4) Uani 1 1 d . . . H57 H 0.5026 0.1089 0.3124 0.092 Uiso 1 1 calc R . . C63 C 0.5912(10) 0.1325(6) 0.3023(10) 0.086(4) Uani 1 1 d . . . H58 H 0.5964 0.1190 0.2654 0.103 Uiso 1 1 calc R . . C64 C 0.6375(10) 0.1576(6) 0.3253(11) 0.100(5) Uani 1 1 d . . . H59 H 0.6741 0.1628 0.3042 0.121 Uiso 1 1 calc R . . C65 C 0.6315(9) 0.1759(6) 0.3798(10) 0.094(5) Uani 1 1 d . . . H60 H 0.6643 0.1937 0.3962 0.113 Uiso 1 1 calc R . . C66 C 0.6182(7) 0.2429(4) 0.4865(7) 0.058(4) Uani 1 1 d . . . H61 H 0.6628 0.2349 0.4894 0.070 Uiso 1 1 calc R . . H62 H 0.6111 0.2597 0.4498 0.070 Uiso 1 1 calc R . . C67 C 0.6571(6) 0.3265(4) 0.5422(7) 0.051(3) Uani 1 1 d D . . C68 C 0.6522(7) 0.3623(5) 0.5802(7) 0.062(3) Uani 1 1 d D . . H63 H 0.6202 0.3620 0.6078 0.074 Uiso 1 1 calc R . . C69 C 0.6932(9) 0.3992(5) 0.5793(8) 0.077(4) Uani 1 1 d D . . H64 H 0.6892 0.4234 0.6065 0.092 Uiso 1 1 calc R . . C70 C 0.7395(10) 0.4011(6) 0.5393(9) 0.086(4) Uani 1 1 d D . . H65 H 0.7686 0.4256 0.5390 0.103 Uiso 1 1 calc R . . C71 C 0.7417(9) 0.3661(6) 0.4999(10) 0.100(5) Uani 1 1 d D . . H66 H 0.7718 0.3676 0.4706 0.121 Uiso 1 1 calc R . . C72 C 0.7018(8) 0.3282(6) 0.5005(10) 0.094(5) Uani 1 1 d D . . H67 H 0.7055 0.3043 0.4729 0.113 Uiso 1 1 calc R . . C73 C 0.6210(9) 0.2471(5) 0.6092(8) 0.067(5) Uani 1 1 d . . . C74 C 0.5759(11) 0.2311(5) 0.6469(9) 0.086(7) Uani 1 1 d . . . H68 H 0.5341 0.2403 0.6400 0.104 Uiso 1 1 calc R . . C75 C 0.5887(13) 0.2029(7) 0.6935(10) 0.107(8) Uani 1 1 d . . . H69 H 0.5576 0.1932 0.7193 0.128 Uiso 1 1 calc R . . C76 C 0.6503(16) 0.1895(7) 0.7001(14) 0.126(13) Uani 1 1 d . . . H70 H 0.6608 0.1692 0.7310 0.151 Uiso 1 1 calc R . . C77 C 0.6954(16) 0.2033(11) 0.6662(16) 0.149(17) Uani 1 1 d . . . H71 H 0.7368 0.1934 0.6738 0.179 Uiso 1 1 calc R . . C78 C 0.6818(9) 0.2333(7) 0.6175(10) 0.099(8) Uani 1 1 d . . . H72 H 0.7135 0.2430 0.5923 0.119 Uiso 1 1 calc R . . C79 C 0.3882(5) 0.0458(4) 0.4294(5) 0.031(3) Uani 1 1 d . . . C80 C 0.4487(5) 0.0337(4) 0.4459(6) 0.040(3) Uani 1 1 d . . . H73 H 0.4622 0.0369 0.4851 0.048 Uiso 1 1 calc R . . C81 C 0.4885(7) 0.0174(5) 0.4057(6) 0.051(4) Uani 1 1 d . . . H74 H 0.5292 0.0085 0.4175 0.061 Uiso 1 1 calc R . . C82 C 0.4707(6) 0.0135(5) 0.3485(6) 0.050(4) Uani 1 1 d . . . H75 H 0.4987 0.0015 0.3212 0.060 Uiso 1 1 calc R . . C83 C 0.4123(7) 0.0271(4) 0.3310(6) 0.047(3) Uani 1 1 d . . . H76 H 0.4009 0.0258 0.2911 0.056 Uiso 1 1 calc R . . C84 C 0.3697(6) 0.0427(4) 0.3702(5) 0.038(3) Uani 1 1 d . . . H77 H 0.3289 0.0512 0.3579 0.045 Uiso 1 1 calc R . . C85 C 0.3428(5) 0.0297(3) 0.5440(5) 0.026(2) Uani 1 1 d . . . C86 C 0.3487(5) 0.0481(4) 0.5997(5) 0.033(3) Uani 1 1 d . . . H78 H 0.3490 0.0804 0.6049 0.040 Uiso 1 1 calc R . . C87 C 0.3541(6) 0.0192(5) 0.6478(5) 0.041(3) Uani 1 1 d . . . H79 H 0.3587 0.0317 0.6855 0.049 Uiso 1 1 calc R . . C88 C 0.3526(6) -0.0277(5) 0.6396(6) 0.047(3) Uani 1 1 d . . . H80 H 0.3568 -0.0475 0.6721 0.057 Uiso 1 1 calc R . . C89 C 0.3451(6) -0.0464(4) 0.5846(7) 0.051(4) Uani 1 1 d . . . H81 H 0.3424 -0.0788 0.5798 0.061 Uiso 1 1 calc R . . C90 C 0.3414(5) -0.0175(4) 0.5366(5) 0.033(3) Uani 1 1 d . . . H82 H 0.3380 -0.0302 0.4988 0.039 Uiso 1 1 calc R . . C91 C 0.2583(5) 0.0595(4) 0.4502(5) 0.031(3) Uani 1 1 d . . . H83 H 0.2552 0.0275 0.4359 0.037 Uiso 1 1 calc R . . H84 H 0.2517 0.0804 0.4168 0.037 Uiso 1 1 calc R . . C92 C 0.1861(6) 0.0168(4) 0.5420(6) 0.037(3) Uani 1 1 d . . . C93 C 0.1909(6) 0.0145(5) 0.6015(6) 0.044(3) Uani 1 1 d . . . H85 H 0.2011 0.0413 0.6232 0.053 Uiso 1 1 calc R . . C94 C 0.1808(6) -0.0264(6) 0.6294(7) 0.057(4) Uani 1 1 d . . . H86 H 0.1846 -0.0275 0.6704 0.068 Uiso 1 1 calc R . . C95 C 0.1655(7) -0.0652(5) 0.6003(8) 0.066(5) Uani 1 1 d . . . H87 H 0.1582 -0.0931 0.6205 0.079 Uiso 1 1 calc R . . C96 C 0.1606(6) -0.0639(5) 0.5396(8) 0.059(4) Uani 1 1 d . . . H88 H 0.1506 -0.0910 0.5184 0.071 Uiso 1 1 calc R . . C97 C 0.1703(5) -0.0228(4) 0.5111(6) 0.043(3) Uani 1 1 d . . . H89 H 0.1662 -0.0216 0.4702 0.052 Uiso 1 1 calc R . . C98 C 0.1257(7) 0.0809(5) 0.4656(6) 0.057(3) Uani 1 1 d D . . C99 C 0.1215(7) 0.0951(5) 0.4110(7) 0.075(4) Uani 1 1 d D . . H90 H 0.1583 0.0977 0.3894 0.090 Uiso 1 1 calc R . . C100 C 0.0624(8) 0.1069(5) 0.3835(8) 0.080(4) Uani 1 1 d D . . H91 H 0.0602 0.1179 0.3449 0.096 Uiso 1 1 calc R . . C101 C 0.0107(10) 0.1015(7) 0.4148(9) 0.098(5) Uani 1 1 d D . . H92 H -0.0286 0.1071 0.3969 0.118 Uiso 1 1 calc R . . C102 C 0.0135(8) 0.0885(8) 0.4709(9) 0.111(6) Uani 1 1 d D . . H93 H -0.0233 0.0862 0.4926 0.133 Uiso 1 1 calc R . . C103 C 0.0708(8) 0.0785(7) 0.4964(8) 0.093(5) Uani 1 1 d D . . H94 H 0.0728 0.0697 0.5359 0.112 Uiso 1 1 calc R . . C104 C -0.0233(7) 0.1703(5) 0.6018(6) 0.057(3) Uani 1 1 d D . . C105 C -0.0068(7) 0.1351(5) 0.6342(6) 0.075(4) Uani 1 1 d D . . H95 H 0.0350 0.1331 0.6480 0.090 Uiso 1 1 calc R . . C106 C -0.0510(8) 0.0985(5) 0.6499(8) 0.080(4) Uani 1 1 d D . . H96 H -0.0392 0.0738 0.6746 0.096 Uiso 1 1 calc R . . C107 C -0.1087(10) 0.1021(7) 0.6271(9) 0.098(5) Uani 1 1 d D . . H97 H -0.1367 0.0775 0.6333 0.118 Uiso 1 1 calc R . . C108 C -0.1293(9) 0.1387(8) 0.5960(9) 0.111(6) Uani 1 1 d D . . H98 H -0.1717 0.1418 0.5843 0.133 Uiso 1 1 calc R . . C109 C -0.0855(8) 0.1713(7) 0.5821(8) 0.093(5) Uani 1 1 d D . . H99 H -0.0982 0.1960 0.5576 0.112 Uiso 1 1 calc R . . C110 C 0.0083(8) 0.2696(4) 0.6091(6) 0.054(4) Uani 1 1 d . . . C111 C 0.0530(8) 0.2981(5) 0.6337(6) 0.057(4) Uani 1 1 d . . . H100 H 0.0946 0.2879 0.6388 0.069 Uiso 1 1 calc R . . C112 C 0.0354(9) 0.3427(5) 0.6509(7) 0.069(5) Uani 1 1 d . . . H101 H 0.0654 0.3628 0.6677 0.082 Uiso 1 1 calc R . . C113 C -0.0243(9) 0.3570(5) 0.6435(7) 0.063(4) Uani 1 1 d . . . H102 H -0.0353 0.3869 0.6562 0.076 Uiso 1 1 calc R . . C114 C -0.0694(8) 0.3296(6) 0.6182(9) 0.080(6) Uani 1 1 d . . . H103 H -0.1110 0.3398 0.6129 0.096 Uiso 1 1 calc R . . C115 C -0.0507(7) 0.2862(6) 0.6010(9) 0.086(7) Uani 1 1 d . . . H104 H -0.0805 0.2669 0.5824 0.104 Uiso 1 1 calc R . . C116 C 0.0179(6) 0.2159(5) 0.5033(6) 0.044(3) Uani 1 1 d . . . H105 H 0.0283 0.1856 0.4865 0.053 Uiso 1 1 calc R . . H106 H -0.0270 0.2214 0.4960 0.053 Uiso 1 1 calc R . . C117 C 0.0176(6) 0.3127(4) 0.4719(5) 0.040(3) Uani 1 1 d . . . C118 C -0.0445(7) 0.3153(7) 0.4547(7) 0.075(5) Uani 1 1 d . . . H107 H -0.0654 0.2887 0.4405 0.090 Uiso 1 1 calc R . . C119 C -0.0753(11) 0.3563(7) 0.4582(9) 0.107(8) Uani 1 1 d . . . H108 H -0.1176 0.3581 0.4459 0.129 Uiso 1 1 calc R . . C120 C -0.0462(10) 0.3945(6) 0.4789(7) 0.075(5) Uani 1 1 d . . . H109 H -0.0684 0.4227 0.4804 0.090 Uiso 1 1 calc R . . C121 C 0.0130(8) 0.3935(5) 0.4973(8) 0.067(5) Uani 1 1 d . . . H110 H 0.0324 0.4203 0.5125 0.080 Uiso 1 1 calc R . . C122 C 0.0450(8) 0.3529(5) 0.4938(7) 0.063(5) Uani 1 1 d . . . H111 H 0.0872 0.3521 0.5065 0.075 Uiso 1 1 calc R . . C123 C 0.0627(6) 0.2412(4) 0.3919(5) 0.036(3) Uani 1 1 d . . . C124 C 0.0104(7) 0.2240(4) 0.3649(6) 0.050(4) Uani 1 1 d . . . H112 H -0.0274 0.2231 0.3851 0.060 Uiso 1 1 calc R . . C125 C 0.0117(8) 0.2080(5) 0.3084(6) 0.056(4) Uani 1 1 d . . . H113 H -0.0250 0.1969 0.2896 0.068 Uiso 1 1 calc R . . C126 C 0.0673(8) 0.2084(5) 0.2801(6) 0.059(4) Uani 1 1 d . . . H114 H 0.0692 0.1973 0.2415 0.071 Uiso 1 1 calc R . . C127 C 0.1206(9) 0.2250(7) 0.3079(7) 0.077(5) Uani 1 1 d . . . H115 H 0.1590 0.2250 0.2886 0.093 Uiso 1 1 calc R . . C128 C 0.1176(7) 0.2414(5) 0.3636(6) 0.056(4) Uani 1 1 d . . . H116 H 0.1539 0.2530 0.3824 0.068 Uiso 1 1 calc R . . C129 C 0.3128(7) 0.1780(4) 0.3693(5) 0.048(4) Uani 1 1 d . . . C130 C 0.3676(8) 0.1702(5) 0.3401(6) 0.054(4) Uani 1 1 d . . . H117 H 0.4054 0.1820 0.3559 0.065 Uiso 1 1 calc R . . C131 C 0.3685(8) 0.1463(5) 0.2897(7) 0.060(4) Uani 1 1 d . . . H118 H 0.4067 0.1412 0.2710 0.072 Uiso 1 1 calc R . . C132 C 0.3132(9) 0.1291(5) 0.2653(7) 0.063(4) Uani 1 1 d . . . C133 C 0.2607(8) 0.1366(5) 0.2933(7) 0.062(4) Uani 1 1 d . . . H119 H 0.2232 0.1243 0.2776 0.074 Uiso 1 1 calc R . . C134 C 0.2586(8) 0.1615(5) 0.3442(7) 0.060(4) Uani 1 1 d . . . H120 H 0.2199 0.1673 0.3618 0.072 Uiso 1 1 calc R . . C135 C 0.3152(10) 0.1021(6) 0.2087(7) 0.083(6) Uani 1 1 d . . . H121 H 0.2731 0.0927 0.1971 0.125 Uiso 1 1 calc R . . H122 H 0.3413 0.0747 0.2143 0.125 Uiso 1 1 calc R . . H123 H 0.3327 0.1214 0.1785 0.125 Uiso 1 1 calc R . . C136 C 0.5140(7) 0.3085(4) 0.3866(6) 0.045(2) Uani 1 1 d . . . C137 C 0.5055(8) 0.2732(5) 0.3441(6) 0.056(3) Uani 1 1 d . . . H124 H 0.4667 0.2578 0.3406 0.067 Uiso 1 1 calc R . . C138 C 0.5533(8) 0.2612(5) 0.3082(7) 0.065(3) Uani 1 1 d . . . H125 H 0.5472 0.2378 0.2800 0.077 Uiso 1 1 calc R . . C139 C 0.6074(9) 0.2823(6) 0.3131(7) 0.066(3) Uani 1 1 d . . . C140 C 0.6168(9) 0.3186(6) 0.3527(7) 0.070(3) Uani 1 1 d . . . H126 H 0.6551 0.3349 0.3531 0.084 Uiso 1 1 calc R . . C141 C 0.5704(8) 0.3311(5) 0.3915(8) 0.067(3) Uani 1 1 d . . . H127 H 0.5775 0.3541 0.4200 0.080 Uiso 1 1 calc R . . C142 C 0.6674(11) 0.2695(7) 0.2774(9) 0.103(5) Uani 1 1 d . . . H128 H 0.6572 0.2449 0.2499 0.155 Uiso 1 1 calc R . . H129 H 0.7005 0.2591 0.3041 0.155 Uiso 1 1 calc R . . H130 H 0.6814 0.2967 0.2564 0.155 Uiso 1 1 calc R . . P9 P 0.82261(18) -0.00459(12) 0.71965(16) 0.0472(9) Uani 1 1 d . . . F1 F 0.8685(5) -0.0027(3) 0.6683(5) 0.086(3) Uani 1 1 d . . . F2 F 0.7774(5) -0.0358(4) 0.6831(5) 0.108(4) Uani 1 1 d . . . F3 F 0.7786(6) -0.0071(4) 0.7733(5) 0.102(4) Uani 1 1 d . . . F4 F 0.7899(5) 0.0404(4) 0.6968(5) 0.105(4) Uani 1 1 d . . . F5 F 0.8551(5) -0.0494(3) 0.7422(5) 0.096(3) Uani 1 1 d . . . F6 F 0.8674(7) 0.0273(4) 0.7562(5) 0.118(5) Uani 1 1 d . . . P10 P -0.1790(2) 0.21219(19) 0.4190(3) 0.100(2) Uani 1 1 d . . . F7 F -0.1174(6) 0.1838(5) 0.4290(8) 0.146(6) Uani 1 1 d . . . F8 F -0.1476(6) 0.2472(5) 0.3789(7) 0.122(5) Uani 1 1 d . . . F9 F -0.2378(6) 0.2407(5) 0.4261(11) 0.208(11) Uani 1 1 d . . . F10 F -0.2063(9) 0.1789(7) 0.4682(11) 0.211(10) Uani 1 1 d . . . F11 F -0.2089(7) 0.1812(6) 0.3773(11) 0.205(11) Uani 1 1 d . . . F12 F -0.1479(9) 0.2405(7) 0.4748(9) 0.183(8) Uani 1 1 d . . . P11 P 0.05086(19) 0.49158(12) 0.66984(16) 0.0485(9) Uani 1 1 d . . . F13 F 0.0450(5) 0.5263(3) 0.7224(4) 0.088(3) Uani 1 1 d . . . F14 F 0.0578(6) 0.4562(4) 0.6190(5) 0.111(4) Uani 1 1 d . . . F15 F -0.0178(6) 0.4749(4) 0.6797(6) 0.118(5) Uani 1 1 d . . . F16 F 0.0243(8) 0.5292(5) 0.6289(5) 0.143(6) Uani 1 1 d . . . F17 F 0.1176(6) 0.5077(5) 0.6575(7) 0.149(7) Uani 1 1 d . . . F18 F 0.0725(9) 0.4525(5) 0.7109(6) 0.157(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0812(4) 0.0334(3) 0.0353(3) 0.0024(2) 0.0055(3) 0.0020(3) Au2 0.0298(2) 0.0292(2) 0.0299(2) -0.00112(17) -0.00049(18) -0.00479(17) Au3 0.0299(2) 0.0244(2) 0.0298(2) 0.00099(17) -0.00015(18) -0.00319(17) Au4 0.0331(3) 0.0272(2) 0.0365(3) 0.00462(18) -0.0081(2) -0.00572(18) Au5 0.0364(3) 0.0251(2) 0.0682(4) -0.0044(2) -0.0035(3) -0.00241(19) Au6 0.0262(2) 0.0251(2) 0.0644(3) -0.0022(2) -0.0035(2) -0.00239(17) Au7 0.0294(3) 0.0242(2) 0.0447(3) 0.00157(18) -0.0005(2) -0.00248(17) Au8 0.0361(3) 0.0374(2) 0.0322(2) 0.00018(19) -0.0015(2) -0.0030(2) Au9 0.0744(4) 0.0372(3) 0.0405(3) 0.0043(2) 0.0036(3) 0.0220(3) S1 0.0328(16) 0.0252(13) 0.0330(15) 0.0004(11) -0.0002(12) 0.0017(11) S2 0.079(3) 0.0408(18) 0.0358(18) -0.0002(14) -0.0066(17) -0.0155(17) S3 0.0256(15) 0.0246(14) 0.0573(19) -0.0003(13) -0.0096(14) 0.0003(11) S4 0.084(3) 0.0377(18) 0.043(2) 0.0060(14) 0.0022(19) 0.0226(18) S5 0.076(3) 0.0438(19) 0.049(2) 0.0044(16) 0.0103(19) 0.0173(18) S6 0.0326(17) 0.0276(14) 0.0398(17) 0.0024(12) -0.0091(13) -0.0034(12) P1 0.070(3) 0.0284(16) 0.055(2) -0.0015(15) 0.027(2) -0.0082(16) P2 0.0296(17) 0.0321(15) 0.0385(17) -0.0051(13) 0.0009(14) -0.0022(12) P3 0.0393(18) 0.0261(14) 0.0314(16) 0.0015(12) 0.0047(14) -0.0014(13) P4 0.0327(17) 0.0283(15) 0.0358(17) 0.0067(12) -0.0061(14) -0.0056(12) P5 0.039(2) 0.0275(16) 0.094(3) -0.0161(18) -0.011(2) -0.0040(14) P6 0.0282(17) 0.0261(15) 0.068(2) -0.0051(14) -0.0039(16) -0.0040(12) P7 0.0250(16) 0.0273(14) 0.0292(15) 0.0024(11) -0.0036(12) -0.0018(11) P8 0.0257(16) 0.0349(16) 0.0338(16) 0.0003(13) -0.0020(13) 0.0017(12) C1 0.021(6) 0.031(6) 0.027(6) -0.005(4) 0.000(5) -0.005(4) C2 0.042(8) 0.039(7) 0.035(7) 0.002(5) 0.002(6) -0.005(6) C3 0.052(9) 0.067(9) 0.026(7) -0.003(6) -0.003(6) -0.014(7) C4 0.042(8) 0.041(7) 0.051(8) -0.015(6) 0.009(7) -0.021(6) C5 0.046(8) 0.030(6) 0.044(8) -0.007(5) 0.011(6) 0.000(5) C6 0.043(8) 0.032(6) 0.037(7) -0.011(5) -0.001(6) 0.001(5) C7 0.072(12) 0.064(10) 0.055(9) -0.018(8) 0.009(8) -0.001(8) C8 0.031(7) 0.032(6) 0.062(9) -0.012(6) -0.012(6) -0.003(5) C9 0.065(11) 0.050(8) 0.055(9) -0.001(7) -0.020(8) 0.021(7) C10 0.100(15) 0.055(10) 0.068(11) -0.028(8) -0.024(10) 0.022(9) C11 0.077(13) 0.062(10) 0.070(11) -0.011(8) -0.037(9) 0.012(9) C12 0.070(11) 0.050(8) 0.061(10) -0.002(7) -0.042(8) 0.005(7) C13 0.043(8) 0.036(7) 0.066(9) -0.003(6) -0.010(7) 0.002(6) C14 0.17(2) 0.094(15) 0.064(12) -0.012(11) -0.030(14) 0.044(15) C15 0.076(11) 0.028(6) 0.043(8) -0.003(5) 0.004(7) -0.007(7) C16 0.093(15) 0.093(13) 0.087(13) 0.050(11) -0.045(11) -0.041(11) C17 0.087(15) 0.090(13) 0.089(13) 0.043(11) -0.032(11) -0.049(11) C18 0.072(12) 0.047(8) 0.054(9) -0.001(7) -0.004(8) -0.002(8) C19 0.062(12) 0.095(14) 0.084(13) 0.020(11) -0.006(10) 0.016(10) C20 0.070(13) 0.086(13) 0.084(13) 0.030(10) 0.032(11) 0.019(10) C21 0.14(2) 0.066(11) 0.068(12) 0.026(9) -0.012(12) -0.025(12) C22 0.053(6) 0.038(5) 0.044(5) 0.014(4) -0.002(5) -0.001(4) C23 0.068(8) 0.043(5) 0.057(6) 0.000(5) -0.004(6) 0.006(5) C24 0.079(9) 0.048(6) 0.067(7) 0.004(5) 0.016(7) 0.016(6) C25 0.085(9) 0.056(7) 0.057(7) 0.002(5) 0.011(6) 0.011(6) C26 0.073(9) 0.062(7) 0.076(8) 0.004(6) 0.009(7) -0.006(6) C27 0.077(9) 0.040(6) 0.084(8) -0.005(5) 0.014(7) 0.009(5) C28 0.134(14) 0.072(9) 0.105(11) -0.008(8) 0.042(10) 0.018(9) C29 0.058(9) 0.033(6) 0.027(6) 0.004(5) 0.011(6) 0.006(6) C30 0.069(10) 0.034(7) 0.040(7) -0.002(6) 0.006(7) 0.008(6) C31 0.125(16) 0.033(7) 0.046(9) -0.008(6) 0.004(10) 0.029(9) C32 0.16(2) 0.055(10) 0.041(9) 0.007(8) 0.024(11) 0.038(11) C33 0.15(2) 0.096(16) 0.100(16) -0.019(13) 0.075(16) -0.011(15) C34 0.119(17) 0.079(12) 0.058(11) -0.016(9) 0.035(11) -0.020(11) C35 0.037(7) 0.025(5) 0.030(6) -0.002(4) -0.004(5) -0.007(5) C36 0.045(8) 0.035(6) 0.044(7) 0.011(5) 0.000(6) -0.003(6) C37 0.051(10) 0.054(9) 0.073(11) -0.001(8) -0.003(8) -0.008(7) C38 0.050(10) 0.054(9) 0.064(10) 0.003(7) -0.011(8) 0.017(7) C39 0.074(12) 0.045(8) 0.054(9) -0.002(7) -0.014(8) 0.000(8) C40 0.066(10) 0.039(7) 0.041(8) 0.000(6) -0.012(7) 0.002(7) C41 0.043(8) 0.028(6) 0.035(7) 0.003(5) -0.007(6) -0.009(5) C42 0.037(7) 0.029(6) 0.036(7) -0.005(5) -0.005(5) -0.015(5) C43 0.050(8) 0.023(6) 0.037(7) -0.005(5) -0.007(6) 0.005(5) C44 0.047(9) 0.030(6) 0.064(9) -0.002(6) -0.015(7) -0.009(6) C45 0.047(9) 0.036(7) 0.098(13) -0.018(8) 0.009(9) 0.000(6) C46 0.050(10) 0.041(8) 0.078(11) 0.008(7) 0.014(8) 0.001(7) C47 0.042(8) 0.027(6) 0.043(7) 0.005(5) -0.016(6) 0.003(5) C48 0.027(7) 0.028(6) 0.056(8) 0.005(5) -0.009(6) -0.007(5) C49 0.054(9) 0.037(7) 0.064(9) 0.005(6) -0.004(7) -0.013(6) C50 0.060(11) 0.057(10) 0.096(13) 0.004(9) -0.013(10) -0.017(8) C51 0.057(10) 0.041(8) 0.099(13) 0.012(9) -0.015(10) -0.018(7) C52 0.064(11) 0.056(10) 0.093(13) 0.013(9) 0.007(10) -0.023(8) C53 0.044(8) 0.049(8) 0.059(9) 0.008(7) 0.006(7) -0.018(6) C54 0.029(7) 0.030(6) 0.070(9) -0.009(6) -0.012(6) -0.008(5) C55 0.046(9) 0.058(9) 0.090(12) 0.009(9) -0.001(9) -0.003(7) C56 0.048(10) 0.064(10) 0.092(13) -0.014(9) -0.022(9) 0.018(8) C57 0.065(11) 0.042(8) 0.060(9) -0.011(7) -0.021(8) 0.021(7) C58 0.062(11) 0.046(8) 0.081(11) 0.002(8) -0.006(9) 0.005(7) C59 0.034(8) 0.039(7) 0.089(11) 0.010(7) -0.001(8) 0.005(6) C60 0.032(5) 0.028(4) 0.094(8) -0.008(5) 0.002(5) -0.006(4) C61 0.040(6) 0.049(6) 0.096(9) 0.001(6) -0.022(6) 0.002(5) C62 0.096(11) 0.035(6) 0.098(10) -0.008(6) -0.034(8) -0.001(6) C63 0.094(11) 0.047(7) 0.116(11) -0.015(7) 0.018(9) 0.010(7) C64 0.086(11) 0.062(8) 0.156(15) -0.022(9) 0.051(10) -0.022(7) C65 0.070(9) 0.055(7) 0.161(14) -0.048(8) 0.050(9) -0.023(6) C66 0.041(8) 0.031(7) 0.102(12) -0.023(7) 0.019(8) -0.019(6) C67 0.032(5) 0.028(4) 0.094(8) -0.008(5) 0.002(5) -0.006(4) C68 0.040(6) 0.049(6) 0.096(9) 0.001(6) -0.022(6) 0.002(5) C69 0.096(11) 0.035(6) 0.098(10) -0.008(6) -0.034(8) -0.001(6) C70 0.094(11) 0.047(7) 0.116(11) -0.015(7) 0.018(9) 0.010(7) C71 0.086(11) 0.062(8) 0.156(15) -0.022(9) 0.051(10) -0.022(7) C72 0.070(9) 0.055(7) 0.161(14) -0.048(8) 0.050(9) -0.023(6) C73 0.088(13) 0.037(8) 0.073(11) -0.026(8) -0.039(10) 0.001(8) C74 0.122(18) 0.043(9) 0.091(14) -0.001(9) -0.060(13) -0.014(10) C75 0.14(2) 0.070(12) 0.108(17) -0.002(12) -0.076(16) -0.007(13) C76 0.19(3) 0.034(10) 0.15(3) -0.033(13) -0.12(2) 0.029(16) C77 0.13(3) 0.13(3) 0.19(4) -0.10(3) -0.11(2) 0.06(2) C78 0.069(13) 0.091(14) 0.135(18) -0.059(13) -0.080(13) 0.033(10) C79 0.022(6) 0.034(6) 0.038(7) 0.003(5) 0.008(5) 0.000(5) C80 0.022(7) 0.055(8) 0.042(7) 0.007(6) 0.000(6) -0.004(5) C81 0.046(9) 0.065(9) 0.042(8) 0.015(7) 0.010(7) 0.007(7) C82 0.040(8) 0.046(8) 0.066(10) 0.002(7) 0.027(7) 0.005(6) C83 0.053(9) 0.046(8) 0.042(8) 0.003(6) 0.007(7) 0.009(6) C84 0.036(7) 0.049(7) 0.029(6) 0.002(5) 0.002(5) 0.006(6) C85 0.021(6) 0.025(5) 0.033(6) 0.007(4) -0.007(5) 0.003(4) C86 0.035(7) 0.023(5) 0.042(7) 0.002(5) -0.004(5) 0.002(5) C87 0.037(8) 0.053(8) 0.034(7) 0.004(6) -0.004(6) 0.005(6) C88 0.035(8) 0.060(9) 0.047(8) 0.017(7) 0.010(6) 0.003(6) C89 0.041(8) 0.027(6) 0.085(11) 0.017(7) 0.016(8) 0.003(5) C90 0.025(6) 0.037(6) 0.036(7) 0.001(5) 0.004(5) -0.004(5) C91 0.019(6) 0.053(7) 0.020(5) -0.006(5) -0.004(4) 0.004(5) C92 0.024(6) 0.038(6) 0.049(8) 0.008(6) -0.002(6) 0.006(5) C93 0.032(7) 0.053(8) 0.047(8) 0.001(6) -0.002(6) -0.006(6) C94 0.034(8) 0.078(11) 0.059(9) 0.028(8) -0.003(7) 0.000(7) C95 0.051(10) 0.050(9) 0.097(14) 0.023(9) 0.017(9) -0.015(7) C96 0.029(8) 0.045(8) 0.105(14) 0.009(8) 0.002(8) -0.008(6) C97 0.020(7) 0.053(8) 0.056(8) 0.001(6) -0.009(6) -0.008(5) C98 0.066(8) 0.053(6) 0.053(6) 0.000(5) 0.017(6) -0.001(5) C99 0.051(7) 0.079(8) 0.095(10) 0.025(7) 0.009(7) 0.011(6) C100 0.069(9) 0.055(7) 0.117(11) 0.009(7) 0.008(8) -0.012(6) C101 0.114(14) 0.082(10) 0.097(11) 0.008(8) -0.040(10) -0.010(9) C102 0.055(9) 0.172(17) 0.106(12) 0.001(12) 0.000(8) -0.031(10) C103 0.066(9) 0.138(13) 0.075(9) 0.013(9) -0.005(7) -0.042(9) C104 0.066(8) 0.053(6) 0.053(6) 0.000(5) 0.017(6) -0.001(5) C105 0.051(7) 0.079(8) 0.095(10) 0.025(7) 0.009(7) 0.011(6) C106 0.069(9) 0.055(7) 0.117(11) 0.009(7) 0.008(8) -0.012(6) C107 0.114(14) 0.082(10) 0.097(11) 0.008(8) -0.040(10) -0.010(9) C108 0.055(9) 0.172(17) 0.106(12) 0.001(12) 0.000(8) -0.031(10) C109 0.066(9) 0.138(13) 0.075(9) 0.013(9) -0.005(7) -0.042(9) C110 0.076(11) 0.040(7) 0.048(8) -0.015(6) 0.034(8) -0.015(7) C111 0.073(11) 0.053(9) 0.045(8) -0.009(7) -0.021(8) 0.015(8) C112 0.092(14) 0.053(9) 0.060(10) -0.012(8) -0.011(9) 0.000(9) C113 0.080(13) 0.047(8) 0.062(10) -0.018(7) 0.011(9) -0.002(8) C114 0.053(11) 0.076(12) 0.113(15) -0.029(11) 0.019(10) 0.021(9) C115 0.040(10) 0.091(13) 0.130(17) -0.063(12) 0.046(10) -0.025(9) C116 0.030(7) 0.047(7) 0.054(8) -0.011(6) -0.005(6) -0.011(6) C117 0.035(7) 0.044(7) 0.043(7) 0.002(6) 0.002(6) 0.013(6) C118 0.044(10) 0.105(14) 0.076(11) -0.045(10) -0.024(8) 0.019(9) C119 0.112(18) 0.093(15) 0.116(17) -0.047(13) -0.034(14) 0.071(14) C120 0.094(16) 0.064(11) 0.068(11) -0.007(9) 0.013(11) 0.023(10) C121 0.063(12) 0.050(9) 0.087(12) -0.007(8) 0.015(10) 0.006(8) C122 0.083(12) 0.036(7) 0.070(10) 0.012(7) 0.031(9) 0.005(7) C123 0.033(7) 0.040(7) 0.034(7) -0.012(5) -0.014(5) 0.003(5) C124 0.043(8) 0.041(7) 0.066(9) -0.014(7) -0.012(7) 0.009(6) C125 0.060(10) 0.062(9) 0.046(8) -0.012(7) -0.029(8) 0.006(8) C126 0.078(12) 0.056(9) 0.042(8) -0.008(7) -0.008(8) 0.007(8) C127 0.065(12) 0.123(16) 0.044(9) -0.016(10) 0.003(8) -0.007(11) C128 0.046(9) 0.082(11) 0.041(8) -0.015(7) 0.000(7) -0.006(8) C129 0.070(11) 0.041(7) 0.034(7) 0.008(6) -0.001(7) 0.017(7) C130 0.067(11) 0.051(8) 0.044(8) -0.006(6) -0.018(7) 0.027(7) C131 0.073(12) 0.046(8) 0.061(10) -0.005(7) 0.004(8) 0.008(8) C132 0.096(14) 0.037(8) 0.056(9) 0.004(7) 0.003(9) -0.023(8) C133 0.068(11) 0.051(9) 0.065(10) 0.005(8) -0.001(9) -0.011(8) C134 0.055(10) 0.061(9) 0.063(10) 0.019(8) -0.004(8) -0.001(8) C135 0.117(17) 0.085(13) 0.047(10) -0.016(9) -0.010(10) -0.041(12) C136 0.053(6) 0.038(5) 0.044(5) 0.014(4) -0.002(5) -0.001(4) C137 0.068(8) 0.043(5) 0.057(6) 0.000(5) -0.004(6) 0.006(5) C138 0.079(9) 0.048(6) 0.067(7) 0.004(5) 0.016(7) 0.016(6) C139 0.085(9) 0.056(7) 0.057(7) 0.002(5) 0.011(6) 0.011(6) C140 0.073(9) 0.062(7) 0.076(8) 0.004(6) 0.009(7) -0.006(6) C141 0.077(9) 0.040(6) 0.084(8) -0.005(5) 0.014(7) 0.009(5) C142 0.134(14) 0.072(9) 0.105(11) -0.008(8) 0.042(10) 0.018(9) P9 0.051(2) 0.0440(19) 0.046(2) -0.0040(16) -0.0015(17) -0.0025(16) F1 0.088(8) 0.065(6) 0.106(8) -0.002(5) 0.040(6) 0.007(5) F2 0.082(8) 0.144(10) 0.097(8) -0.007(7) -0.022(6) -0.056(8) F3 0.148(11) 0.084(7) 0.078(7) 0.011(6) 0.056(7) 0.013(7) F4 0.088(8) 0.106(8) 0.123(9) 0.061(7) 0.030(7) 0.044(7) F5 0.094(9) 0.068(6) 0.126(9) 0.014(6) -0.003(7) 0.020(6) F6 0.165(13) 0.089(8) 0.099(8) -0.023(7) -0.026(8) -0.062(8) P10 0.044(3) 0.074(3) 0.182(7) -0.019(4) 0.019(3) -0.016(2) F7 0.052(8) 0.137(12) 0.248(18) 0.044(12) -0.005(9) -0.005(7) F8 0.072(8) 0.124(10) 0.168(13) 0.042(9) -0.018(8) -0.027(7) F9 0.068(9) 0.110(11) 0.45(3) -0.139(16) 0.047(14) -0.011(7) F10 0.131(15) 0.197(19) 0.31(3) 0.061(19) 0.056(16) -0.064(14) F11 0.086(11) 0.165(14) 0.36(3) -0.171(18) -0.041(14) 0.018(10) F12 0.148(16) 0.186(17) 0.214(19) -0.057(15) 0.003(14) -0.034(13) P11 0.059(3) 0.0403(19) 0.046(2) 0.0008(15) 0.0018(18) 0.0086(17) F13 0.114(9) 0.076(6) 0.074(7) -0.032(5) 0.015(6) -0.007(6) F14 0.151(12) 0.087(8) 0.097(8) -0.041(6) 0.056(8) -0.021(7) F15 0.084(9) 0.099(8) 0.173(12) -0.041(9) 0.038(8) -0.019(7) F16 0.220(17) 0.125(11) 0.084(8) 0.035(8) -0.010(9) 0.060(11) F17 0.097(10) 0.152(12) 0.199(15) -0.099(11) 0.057(10) -0.060(9) F18 0.232(19) 0.107(10) 0.132(12) 0.039(9) -0.018(12) 0.070(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P1 2.276(5) . ? Au1 S2 2.359(4) . ? Au1 Au8 2.9950(7) . ? Au1 Au2 3.1171(7) . ? Au2 P2 2.260(3) . ? Au2 S1 2.312(3) . ? Au2 Au3 3.1147(6) . ? Au3 P3 2.288(3) . ? Au3 S1 2.370(3) . ? Au3 Au4 3.0084(6) . ? Au3 Au9 3.0135(7) . ? Au4 P4 2.274(3) . ? Au4 S6 2.341(3) . ? Au5 P5 2.274(4) . ? Au5 S6 2.413(3) . ? Au5 S5 2.760(4) . ? Au5 Au6 3.1439(6) . ? Au6 P6 2.265(3) . ? Au6 S3 2.329(3) . ? Au6 Au7 3.1632(6) . ? Au6 Au9 3.1825(7) . ? Au7 P7 2.271(3) . ? Au7 S3 2.399(3) . ? Au7 S4 2.724(3) . ? Au7 Au8 3.0935(7) . ? Au8 P8 2.265(3) . ? Au8 S2 2.345(3) . ? Au9 S5 2.305(4) . ? Au9 S4 2.313(4) . ? Au4 Au5 3.7909(7) 1_555 ? Au5 Au9 3.7155(8) 1_555 ? Au7 Au9 3.9571(7) 1_555 ? S1 C1 1.804(11) . ? S2 C15 1.808(13) . ? S3 C8 1.773(14) . ? S4 C129 1.778(14) . ? S5 C136 1.770(14) . ? S6 C22 1.800(14) . ? P1 C110 1.818(13) . ? P1 C116 1.839(14) . ? P1 C104 1.838(14) . ? P2 C117 1.801(12) . ? P2 C116 1.826(13) . ? P2 C123 1.836(12) . ? P3 C29 1.800(12) . ? P3 C35 1.832(12) . ? P3 C41 1.846(11) . ? P4 C42 1.793(13) . ? P4 C48 1.815(11) . ? P4 C41 1.842(12) . ? P5 C73 1.798(18) . ? P5 C66 1.825(14) . ? P5 C67 1.836(13) . ? P6 C54 1.821(14) . ? P6 C60 1.822(16) . ? P6 C66 1.844(12) . ? P7 C79 1.823(11) . ? P7 C85 1.829(10) . ? P7 C91 1.842(11) . ? P8 C92 1.798(12) . ? P8 C98 1.806(15) . ? P8 C91 1.843(10) . ? C1 C6 1.370(16) . ? C1 C2 1.392(16) . ? C2 C3 1.367(17) . ? C3 C4 1.39(2) . ? C4 C5 1.390(19) . ? C4 C7 1.520(18) . ? C5 C6 1.375(15) . ? C8 C13 1.395(17) . ? C8 C9 1.412(18) . ? C9 C10 1.34(2) . ? C10 C11 1.41(2) . ? C11 C12 1.41(2) . ? C11 C14 1.47(2) . ? C12 C13 1.37(2) . ? C15 C20 1.37(2) . ? C15 C16 1.37(2) . ? C16 C17 1.46(2) . ? C17 C18 1.35(2) . ? C18 C19 1.37(2) . ? C18 C21 1.52(2) . ? C19 C20 1.37(2) . ? C22 C27 1.37(2) . ? C22 C23 1.376(19) . ? C23 C24 1.40(2) . ? C24 C25 1.38(2) . ? C25 C26 1.33(2) . ? C25 C28 1.55(3) . ? C26 C27 1.41(2) . ? C29 C34 1.35(2) . ? C29 C30 1.401(18) . ? C30 C31 1.395(18) . ? C31 C32 1.34(3) . ? C32 C33 1.41(3) . ? C33 C34 1.41(2) . ? C35 C36 1.377(17) . ? C35 C40 1.384(17) . ? C36 C37 1.36(2) . ? C37 C38 1.39(2) . ? C38 C39 1.38(2) . ? C39 C40 1.38(2) . ? C42 C43 1.403(16) . ? C42 C47 1.403(17) . ? C43 C44 1.370(18) . ? C44 C45 1.37(2) . ? C45 C46 1.40(2) . ? C46 C47 1.364(18) . ? C48 C53 1.365(17) . ? C48 C49 1.410(18) . ? C49 C50 1.421(19) . ? C50 C51 1.37(2) . ? C51 C52 1.33(2) . ? C52 C53 1.405(19) . ? C54 C59 1.367(19) . ? C54 C55 1.383(19) . ? C55 C56 1.39(2) . ? C56 C57 1.37(2) . ? C57 C58 1.33(2) . ? C58 C59 1.41(2) . ? C60 C61 1.379(19) . ? C60 C65 1.39(2) . ? C61 C62 1.41(2) . ? C62 C63 1.39(3) . ? C63 C64 1.34(3) . ? C64 C65 1.38(3) . ? C67 C68 1.37(2) . ? C67 C72 1.38(2) . ? C68 C69 1.39(2) . ? C69 C70 1.38(3) . ? C70 C71 1.37(2) . ? C71 C72 1.40(2) . ? C73 C78 1.38(2) . ? C73 C74 1.40(3) . ? C74 C75 1.38(3) . ? C75 C76 1.39(4) . ? C76 C77 1.32(4) . ? C77 C78 1.45(4) . ? C79 C80 1.395(16) . ? C79 C84 1.419(16) . ? C80 C81 1.363(17) . ? C81 C82 1.38(2) . ? C82 C83 1.371(19) . ? C83 C84 1.383(17) . ? C85 C90 1.386(15) . ? C85 C86 1.397(16) . ? C86 C87 1.396(16) . ? C87 C88 1.377(19) . ? C88 C89 1.39(2) . ? C89 C90 1.394(17) . ? C92 C93 1.380(18) . ? C92 C97 1.393(18) . ? C93 C94 1.374(19) . ? C94 C95 1.35(2) . ? C95 C96 1.40(2) . ? C96 C97 1.385(19) . ? C98 C99 1.331(17) . ? C98 C103 1.395(18) . ? C99 C100 1.451(19) . ? C100 C101 1.35(2) . ? C101 C102 1.35(2) . ? C102 C103 1.39(2) . ? C104 C105 1.314(17) . ? C104 C109 1.407(19) . ? C105 C106 1.481(18) . ? C106 C107 1.34(2) . ? C107 C108 1.36(2) . ? C108 C109 1.38(2) . ? C110 C115 1.37(2) . ? C110 C111 1.38(2) . ? C111 C112 1.41(2) . ? C112 C113 1.36(2) . ? C113 C114 1.38(2) . ? C114 C115 1.39(2) . ? C117 C118 1.39(2) . ? C117 C122 1.40(2) . ? C118 C119 1.37(2) . ? C119 C120 1.36(3) . ? C120 C121 1.34(2) . ? C121 C122 1.37(2) . ? C123 C128 1.365(19) . ? C123 C124 1.373(18) . ? C124 C125 1.387(19) . ? C125 C126 1.38(2) . ? C126 C127 1.39(2) . ? C127 C128 1.38(2) . ? C129 C134 1.38(2) . ? C129 C130 1.39(2) . ? C130 C131 1.358(19) . ? C131 C132 1.40(2) . ? C132 C133 1.33(2) . ? C132 C135 1.53(2) . ? C133 C134 1.39(2) . ? C136 C141 1.38(2) . ? C136 C137 1.432(19) . ? C137 C138 1.38(2) . ? C138 C139 1.32(2) . ? C139 C140 1.41(2) . ? C139 C142 1.59(3) . ? C140 C141 1.41(2) . ? P9 F1 1.562(10) . ? P9 F5 1.564(10) . ? P9 F2 1.566(10) . ? P9 F6 1.572(11) . ? P9 F4 1.572(10) . ? P9 F3 1.582(10) . ? P10 F11 1.460(15) . ? P10 F9 1.527(14) . ? P10 F8 1.544(13) . ? P10 F7 1.577(14) . ? P10 F10 1.615(19) . ? P10 F12 1.659(19) . ? P11 F18 1.545(12) . ? P11 F17 1.546(12) . ? P11 F16 1.548(12) . ? P11 F14 1.572(10) . ? P11 F15 1.578(12) . ? P11 F13 1.587(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Au1 S2 173.97(12) . . ? P1 Au1 Au8 132.11(9) . . ? S2 Au1 Au8 50.24(8) . . ? P1 Au1 Au2 82.13(9) . . ? S2 Au1 Au2 103.52(9) . . ? Au8 Au1 Au2 95.088(19) . . ? P2 Au2 S1 176.80(10) . . ? P2 Au2 Au3 129.70(8) . . ? S1 Au2 Au3 49.10(7) . . ? P2 Au2 Au1 93.71(8) . . ? S1 Au2 Au1 87.91(7) . . ? Au3 Au2 Au1 136.10(2) . . ? P3 Au3 S1 176.82(11) . . ? P3 Au3 Au4 91.33(8) . . ? S1 Au3 Au4 91.20(7) . . ? P3 Au3 Au9 91.08(8) . . ? S1 Au3 Au9 91.03(7) . . ? Au4 Au3 Au9 86.153(19) . . ? P3 Au3 Au2 129.32(9) . . ? S1 Au3 Au2 47.52(7) . . ? Au4 Au3 Au2 130.205(19) . . ? Au9 Au3 Au2 115.729(19) . . ? P4 Au4 S6 171.73(11) . . ? P4 Au4 Au3 85.36(8) . . ? S6 Au4 Au3 100.39(7) . . ? P5 Au5 S6 155.12(14) . . ? P5 Au5 S5 111.31(14) . . ? S6 Au5 S5 93.05(11) . . ? P5 Au5 Au6 80.63(8) . . ? S6 Au5 Au6 107.36(7) . . ? S5 Au5 Au6 85.14(8) . . ? P6 Au6 S3 167.79(13) . . ? P6 Au6 Au5 94.36(8) . . ? S3 Au6 Au5 87.58(7) . . ? P6 Au6 Au7 132.69(8) . . ? S3 Au6 Au7 48.96(7) . . ? Au5 Au6 Au7 131.91(2) . . ? P6 Au6 Au9 116.55(10) . . ? S3 Au6 Au9 75.52(8) . . ? Au5 Au6 Au9 71.928(18) . . ? Au7 Au6 Au9 77.156(18) . . ? P7 Au7 S3 160.99(11) . . ? P7 Au7 S4 114.75(11) . . ? S3 Au7 S4 84.25(11) . . ? P7 Au7 Au8 81.48(7) . . ? S3 Au7 Au8 97.86(8) . . ? S4 Au7 Au8 93.05(9) . . ? P7 Au7 Au6 130.39(8) . . ? S3 Au7 Au6 47.08(8) . . ? S4 Au7 Au6 86.13(10) . . ? Au8 Au7 Au6 144.88(2) . . ? P8 Au8 S2 167.72(12) . . ? P8 Au8 Au1 124.50(8) . . ? S2 Au8 Au1 50.66(11) . . ? P8 Au8 Au7 93.45(8) . . ? S2 Au8 Au7 97.67(10) . . ? Au1 Au8 Au7 128.15(2) . . ? S5 Au9 S4 174.00(13) . . ? S5 Au9 Au3 95.80(9) . . ? S4 Au9 Au3 78.58(9) . . ? S5 Au9 Au6 92.31(10) . . ? S4 Au9 Au6 93.07(9) . . ? Au3 Au9 Au6 133.01(2) . . ? C1 S1 Au2 102.4(4) . . ? C1 S1 Au3 109.2(4) . . ? Au2 S1 Au3 83.38(10) . . ? C15 S2 Au8 96.0(4) . . ? C15 S2 Au1 107.6(6) . . ? Au8 S2 Au1 79.10(11) . . ? C8 S3 Au6 102.3(4) . . ? C8 S3 Au7 109.8(4) . . ? Au6 S3 Au7 83.96(10) . . ? C129 S4 Au9 106.5(5) . . ? C129 S4 Au7 101.0(4) . . ? Au9 S4 Au7 103.25(15) . . ? C136 S5 Au9 107.7(5) . . ? C136 S5 Au5 108.6(5) . . ? Au9 S5 Au5 93.93(12) . . ? C22 S6 Au4 100.8(4) . . ? C22 S6 Au5 109.1(5) . . ? Au4 S6 Au5 105.76(12) . . ? C110 P1 C116 105.8(7) . . ? C110 P1 C104 108.8(6) . . ? C116 P1 C104 99.0(6) . . ? C110 P1 Au1 112.1(6) . . ? C116 P1 Au1 114.0(4) . . ? C104 P1 Au1 115.9(5) . . ? C117 P2 C116 106.6(6) . . ? C117 P2 C123 109.0(6) . . ? C116 P2 C123 103.1(6) . . ? C117 P2 Au2 112.5(5) . . ? C116 P2 Au2 112.0(5) . . ? C123 P2 Au2 112.9(4) . . ? C29 P3 C35 104.5(5) . . ? C29 P3 C41 103.6(6) . . ? C35 P3 C41 105.3(5) . . ? C29 P3 Au3 115.5(4) . . ? C35 P3 Au3 113.9(4) . . ? C41 P3 Au3 112.8(4) . . ? C42 P4 C48 105.5(5) . . ? C42 P4 C41 106.0(6) . . ? C48 P4 C41 106.4(6) . . ? C42 P4 Au4 119.4(4) . . ? C48 P4 Au4 110.8(4) . . ? C41 P4 Au4 108.0(4) . . ? C73 P5 C66 103.2(8) . . ? C73 P5 C67 105.9(7) . . ? C66 P5 C67 103.2(6) . . ? C73 P5 Au5 114.1(7) . . ? C66 P5 Au5 115.3(5) . . ? C67 P5 Au5 114.0(4) . . ? C54 P6 C60 106.1(6) . . ? C54 P6 C66 107.0(7) . . ? C60 P6 C66 104.5(7) . . ? C54 P6 Au6 111.0(5) . . ? C60 P6 Au6 116.6(5) . . ? C66 P6 Au6 111.1(5) . . ? C79 P7 C85 104.4(5) . . ? C79 P7 C91 103.6(5) . . ? C85 P7 C91 106.0(5) . . ? C79 P7 Au7 117.4(4) . . ? C85 P7 Au7 111.1(4) . . ? C91 P7 Au7 113.3(4) . . ? C92 P8 C98 105.1(6) . . ? C92 P8 C91 107.5(6) . . ? C98 P8 C91 108.1(6) . . ? C92 P8 Au8 111.7(4) . . ? C98 P8 Au8 111.7(4) . . ? C91 P8 Au8 112.4(4) . . ? C6 C1 C2 119.3(10) . . ? C6 C1 S1 124.0(9) . . ? C2 C1 S1 116.5(9) . . ? C3 C2 C1 119.8(12) . . ? C2 C3 C4 121.3(13) . . ? C5 C4 C3 118.1(11) . . ? C5 C4 C7 121.0(13) . . ? C3 C4 C7 120.8(13) . . ? C6 C5 C4 120.3(12) . . ? C1 C6 C5 121.0(12) . . ? C13 C8 C9 118.6(13) . . ? C13 C8 S3 124.2(10) . . ? C9 C8 S3 117.1(10) . . ? C10 C9 C8 119.6(13) . . ? C9 C10 C11 123.2(15) . . ? C10 C11 C12 116.6(15) . . ? C10 C11 C14 120.3(16) . . ? C12 C11 C14 122.8(15) . . ? C13 C12 C11 120.9(14) . . ? C12 C13 C8 121.0(14) . . ? C20 C15 C16 118.8(14) . . ? C20 C15 S2 117.5(12) . . ? C16 C15 S2 123.7(13) . . ? C15 C16 C17 118.4(17) . . ? C18 C17 C16 122.0(17) . . ? C17 C18 C19 116.3(16) . . ? C17 C18 C21 120.8(16) . . ? C19 C18 C21 122.8(17) . . ? C20 C19 C18 123.3(18) . . ? C15 C20 C19 121.1(17) . . ? C27 C22 C23 119.2(14) . . ? C27 C22 S6 121.0(11) . . ? C23 C22 S6 119.7(12) . . ? C22 C23 C24 120.2(16) . . ? C25 C24 C23 120.1(15) . . ? C26 C25 C24 119.1(17) . . ? C26 C25 C28 122.8(19) . . ? C24 C25 C28 117.8(16) . . ? C25 C26 C27 122.3(19) . . ? C22 C27 C26 119.1(15) . . ? C34 C29 C30 119.9(13) . . ? C34 C29 P3 123.8(11) . . ? C30 C29 P3 116.3(10) . . ? C31 C30 C29 119.2(14) . . ? C32 C31 C30 121.9(16) . . ? C31 C32 C33 118.9(16) . . ? C34 C33 C32 119.7(19) . . ? C29 C34 C33 120.1(17) . . ? C36 C35 C40 121.1(12) . . ? C36 C35 P3 120.4(9) . . ? C40 C35 P3 118.5(10) . . ? C37 C36 C35 120.2(13) . . ? C36 C37 C38 120.0(14) . . ? C39 C38 C37 119.4(14) . . ? C38 C39 C40 121.3(15) . . ? C39 C40 C35 118.1(14) . . ? P4 C41 P3 111.7(6) . . ? C43 C42 C47 117.0(12) . . ? C43 C42 P4 122.3(9) . . ? C47 C42 P4 120.6(9) . . ? C44 C43 C42 121.8(12) . . ? C45 C44 C43 120.2(14) . . ? C44 C45 C46 119.4(14) . . ? C47 C46 C45 120.5(14) . . ? C46 C47 C42 121.0(12) . . ? C53 C48 C49 119.7(12) . . ? C53 C48 P4 125.0(10) . . ? C49 C48 P4 115.2(9) . . ? C48 C49 C50 118.9(14) . . ? C51 C50 C49 118.7(16) . . ? C52 C51 C50 122.3(15) . . ? C51 C52 C53 120.2(16) . . ? C48 C53 C52 120.2(15) . . ? C59 C54 C55 118.1(13) . . ? C59 C54 P6 120.1(10) . . ? C55 C54 P6 121.8(11) . . ? C54 C55 C56 121.0(16) . . ? C57 C56 C55 119.6(16) . . ? C58 C57 C56 120.4(15) . . ? C57 C58 C59 120.5(16) . . ? C54 C59 C58 120.4(14) . . ? C61 C60 C65 119.2(16) . . ? C61 C60 P6 119.9(12) . . ? C65 C60 P6 120.8(13) . . ? C60 C61 C62 119.9(16) . . ? C63 C62 C61 118.1(17) . . ? C64 C63 C62 122(2) . . ? C63 C64 C65 119.4(18) . . ? C64 C65 C60 120.9(17) . . ? P5 C66 P6 112.9(8) . . ? C68 C67 C72 119.2(13) . . ? C68 C67 P5 117.1(11) . . ? C72 C67 P5 123.6(11) . . ? C67 C68 C69 121.2(17) . . ? C70 C69 C68 120.8(17) . . ? C71 C70 C69 116.9(18) . . ? C70 C71 C72 123.4(18) . . ? C67 C72 C71 118.3(16) . . ? C78 C73 C74 119(2) . . ? C78 C73 P5 120.1(18) . . ? C74 C73 P5 120.5(14) . . ? C75 C74 C73 124(2) . . ? C74 C75 C76 115(3) . . ? C77 C76 C75 124(3) . . ? C76 C77 C78 120(3) . . ? C73 C78 C77 117(3) . . ? C80 C79 C84 119.3(11) . . ? C80 C79 P7 119.8(9) . . ? C84 C79 P7 120.8(9) . . ? C81 C80 C79 119.9(12) . . ? C80 C81 C82 121.3(14) . . ? C83 C82 C81 119.6(12) . . ? C82 C83 C84 121.3(13) . . ? C83 C84 C79 118.5(12) . . ? C90 C85 C86 119.6(10) . . ? C90 C85 P7 121.8(9) . . ? C86 C85 P7 118.6(8) . . ? C87 C86 C85 120.6(10) . . ? C88 C87 C86 119.1(12) . . ? C87 C88 C89 121.0(12) . . ? C88 C89 C90 119.8(12) . . ? C85 C90 C89 119.9(12) . . ? P7 C91 P8 110.3(6) . . ? C93 C92 C97 118.9(12) . . ? C93 C92 P8 121.4(10) . . ? C97 C92 P8 119.7(10) . . ? C94 C93 C92 120.1(13) . . ? C95 C94 C93 121.9(15) . . ? C94 C95 C96 119.2(14) . . ? C97 C96 C95 119.4(15) . . ? C96 C97 C92 120.6(14) . . ? C99 C98 C103 117.3(15) . . ? C99 C98 P8 124.1(11) . . ? C103 C98 P8 118.3(12) . . ? C98 C99 C100 122.0(15) . . ? C101 C100 C99 117.6(17) . . ? C102 C101 C100 121.8(18) . . ? C101 C102 C103 119.1(17) . . ? C102 C103 C98 122.0(16) . . ? C105 C104 C109 116.5(14) . . ? C105 C104 P1 120.8(12) . . ? C109 C104 P1 122.7(12) . . ? C104 C105 C106 122.2(15) . . ? C107 C106 C105 116.2(16) . . ? C106 C107 C108 124.1(18) . . ? C107 C108 C109 116.4(18) . . ? C108 C109 C104 124.2(17) . . ? C115 C110 C111 118.8(13) . . ? C115 C110 P1 123.2(12) . . ? C111 C110 P1 117.5(12) . . ? C110 C111 C112 118.5(15) . . ? C113 C112 C111 120.4(16) . . ? C112 C113 C114 122.2(15) . . ? C113 C114 C115 116.3(16) . . ? C110 C115 C114 123.8(16) . . ? P2 C116 P1 112.2(6) . . ? C118 C117 C122 117.0(13) . . ? C118 C117 P2 122.9(12) . . ? C122 C117 P2 120.1(11) . . ? C119 C118 C117 119.8(18) . . ? C120 C119 C118 121(2) . . ? C121 C120 C119 121.7(17) . . ? C120 C121 C122 118.6(17) . . ? C121 C122 C117 122.2(17) . . ? C128 C123 C124 119.6(12) . . ? C128 C123 P2 118.6(10) . . ? C124 C123 P2 121.7(10) . . ? C123 C124 C125 121.2(14) . . ? C126 C125 C124 118.7(14) . . ? C125 C126 C127 120.1(14) . . ? C128 C127 C126 119.9(16) . . ? C123 C128 C127 120.5(14) . . ? C134 C129 C130 117.4(14) . . ? C134 C129 S4 117.9(12) . . ? C130 C129 S4 124.7(12) . . ? C131 C130 C129 121.9(16) . . ? C130 C131 C132 120.0(16) . . ? C133 C132 C131 118.0(15) . . ? C133 C132 C135 122.8(17) . . ? C131 C132 C135 119.2(16) . . ? C132 C133 C134 122.9(16) . . ? C129 C134 C133 119.7(15) . . ? C141 C136 C137 119.7(14) . . ? C141 C136 S5 118.5(11) . . ? C137 C136 S5 121.8(11) . . ? C138 C137 C136 120.5(16) . . ? C139 C138 C137 120.0(16) . . ? C138 C139 C140 121.3(16) . . ? C138 C139 C142 125.0(16) . . ? C140 C139 C142 113.8(17) . . ? C141 C140 C139 120.8(17) . . ? C136 C141 C140 117.6(15) . . ? F1 P9 F5 89.8(6) . . ? F1 P9 F2 90.4(6) . . ? F5 P9 F2 88.0(7) . . ? F1 P9 F6 89.8(7) . . ? F5 P9 F6 92.8(7) . . ? F2 P9 F6 179.2(8) . . ? F1 P9 F4 90.1(6) . . ? F5 P9 F4 179.9(9) . . ? F2 P9 F4 91.8(8) . . ? F6 P9 F4 87.4(8) . . ? F1 P9 F3 177.6(7) . . ? F5 P9 F3 88.4(6) . . ? F2 P9 F3 91.1(7) . . ? F6 P9 F3 88.7(7) . . ? F4 P9 F3 91.7(6) . . ? F11 P10 F9 92.9(9) . . ? F11 P10 F8 101.7(13) . . ? F9 P10 F8 94.7(10) . . ? F11 P10 F7 97.6(9) . . ? F9 P10 F7 165.4(13) . . ? F8 P10 F7 93.1(8) . . ? F11 P10 F10 86.2(12) . . ? F9 P10 F10 86.2(12) . . ? F8 P10 F10 172.0(12) . . ? F7 P10 F10 84.4(10) . . ? F11 P10 F12 170.1(14) . . ? F9 P10 F12 88.2(11) . . ? F8 P10 F12 88.0(9) . . ? F7 P10 F12 79.7(10) . . ? F10 P10 F12 84.1(12) . . ? F18 P11 F17 93.8(10) . . ? F18 P11 F16 175.8(11) . . ? F17 P11 F16 90.3(10) . . ? F18 P11 F14 86.9(8) . . ? F17 P11 F14 87.5(7) . . ? F16 P11 F14 92.5(8) . . ? F18 P11 F15 87.5(9) . . ? F17 P11 F15 177.6(8) . . ? F16 P11 F15 88.3(9) . . ? F14 P11 F15 90.7(7) . . ? F18 P11 F13 91.5(7) . . ? F17 P11 F13 92.3(6) . . ? F16 P11 F13 89.1(7) . . ? F14 P11 F13 178.4(8) . . ? F15 P11 F13 89.7(6) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 2.549 _refine_diff_density_min -1.753 _refine_diff_density_rms 0.225