# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Koshevoy, Igor' _publ_contact_author_email igor.koshevoy@uef.fi loop_ _publ_author_name I.Koshevoy M.Haukka T.Pakkanen S.Tunik data_1 _database_code_depnum_ccdc_archive 'CCDC 794074' #TrackingRef '- all_rev.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C136 H106 Au8 O2 P8, 3(C4 H10 O), 2(F6 P), 2(C2 H3 N)' _chemical_formula_sum 'C152 H142 Au8 F12 N2 O5 P10' _chemical_formula_weight 4190.11 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_space_group_name_Hall 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 15.7044(2) _cell_length_b 15.9465(2) _cell_length_c 17.4245(2) _cell_angle_alpha 69.282(7) _cell_angle_beta 75.031(7) _cell_angle_gamma 63.004(6) _cell_volume 3611.6(2) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 55741 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 30.03 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.927 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1998 _exptl_absorpt_coefficient_mu 8.272 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1230 _exptl_absorpt_correction_T_max 0.1933 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _publ_section_exptl_refinement ; The crystal under investigation was refined as a racemic twin in space group P1. The BASF value was refined to 0.36672. The carbon atoms in the phenyl ring C21 - C26 were restrained so that their U~ij~ components approximate to isotropic behavior. Some of the phenyl rings were slightly dynamically disordered by rotation of the ring. Because of this the Ueq(max)/Ueq(min) ratio remained relatively large. No satisfactory disorder model could be found to improve this ratio. The hydrogen atoms were positioned geometrically and constrained to ride on their parent atoms, with C---H = 0.95-0.99 \%A, and U~iso~ = 1.2-1.5 U~eq~(parent atom). The highest peak is located 1.34 \%A from atom Au5 and the deepest hole is located 0.75 \%A from atom Au6. ; _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 'horizontally mounted graphite crystal' _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 73258 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_sigmaI/netI 0.0499 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.38 _diffrn_reflns_theta_max 30.05 _reflns_number_total 38565 _reflns_number_gt 35982 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2008)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond v.3.2e (Brandenburg, 2010)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0174P)^2^+1.6079P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.367(2) _chemical_absolute_configuration unk _refine_ls_number_reflns 38565 _refine_ls_number_parameters 1711 _refine_ls_number_restraints 39 _refine_ls_R_factor_all 0.0308 _refine_ls_R_factor_gt 0.0258 _refine_ls_wR_factor_ref 0.0575 _refine_ls_wR_factor_gt 0.0552 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.045 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.406393(12) 0.189607(11) 0.911588(10) 0.01150(4) Uani 1 1 d . . . Au2 Au 0.502227(11) 0.079957(11) 0.798475(10) 0.01130(4) Uani 1 1 d . . . Au3 Au 0.566292(11) 0.224855(11) 0.693019(10) 0.01091(3) Uani 1 1 d . . . Au4 Au 0.475024(12) 0.332691(11) 0.811179(10) 0.01147(4) Uani 1 1 d . . . Au5 Au 0.891902(11) -0.174443(11) 1.119168(9) 0.01032(3) Uani 1 1 d . . . Au6 Au 1.018028(12) -0.190401(12) 0.972983(10) 0.01076(4) Uani 1 1 d . . . Au7 Au 1.018679(12) -0.010226(11) 0.954282(9) 0.01100(3) Uani 1 1 d . . . Au8 Au 0.901581(11) 0.000876(11) 1.107285(9) 0.01099(3) Uani 1 1 d . . . P1 P 0.37365(9) 0.13539(9) 1.05053(7) 0.0124(2) Uani 1 1 d . . . P2 P 0.57214(8) -0.08548(8) 0.82029(7) 0.0108(2) Uani 1 1 d . . . P3 P 0.70893(9) 0.20475(9) 0.61149(7) 0.0122(2) Uani 1 1 d . . . P4 P 0.52843(9) 0.41989(8) 0.85092(7) 0.0122(2) Uani 1 1 d . . . P5 P 0.76674(9) -0.22209(9) 1.17128(7) 0.0126(2) Uani 1 1 d . . . P6 P 1.01703(8) -0.24584(9) 0.87045(7) 0.0118(2) Uani 1 1 d . . . P7 P 1.02201(9) 0.11261(9) 0.83887(7) 0.0126(2) Uani 1 1 d . . . P8 P 0.78311(9) 0.12982(8) 1.15095(7) 0.0126(2) Uani 1 1 d . . . P9 P 0.95470(12) 0.62848(12) 0.62138(9) 0.0271(3) Uani 1 1 d . . . P10 P 0.48539(12) 0.47264(11) 0.24048(10) 0.0309(3) Uani 1 1 d . . . F1 F 0.9492(3) 0.5377(3) 0.6083(3) 0.0556(12) Uani 1 1 d . . . F2 F 0.9582(3) 0.7201(3) 0.6374(2) 0.0442(10) Uani 1 1 d . . . F3 F 0.9039(3) 0.6035(3) 0.7142(2) 0.0500(11) Uani 1 1 d . . . F4 F 0.8489(3) 0.6959(3) 0.5931(3) 0.0659(13) Uani 1 1 d . . . F5 F 1.0019(4) 0.6543(4) 0.5300(2) 0.0695(15) Uani 1 1 d . . . F6 F 1.0565(3) 0.5607(3) 0.6520(3) 0.0505(10) Uani 1 1 d . . . F7 F 0.5577(3) 0.4756(3) 0.1556(3) 0.0543(12) Uani 1 1 d . . . F8 F 0.4150(3) 0.4737(4) 0.3230(3) 0.0797(17) Uani 1 1 d . . . F9 F 0.4000(3) 0.5185(4) 0.1867(3) 0.0700(14) Uani 1 1 d . . . F10 F 0.5025(4) 0.3662(3) 0.2426(3) 0.0685(14) Uani 1 1 d . . . F11 F 0.5724(4) 0.4253(5) 0.2929(3) 0.0822(18) Uani 1 1 d . . . F12 F 0.4729(5) 0.5793(3) 0.2330(3) 0.091(2) Uani 1 1 d . . . O1 O 0.2746(3) 0.2643(3) 0.7839(2) 0.0227(8) Uani 1 1 d . . . O2 O 1.1734(2) -0.1753(2) 1.0654(2) 0.0183(7) Uani 1 1 d . . . O3 O 0.2728(5) 0.8123(5) 0.3531(4) 0.0762(18) Uani 1 1 d . . . O4 O 0.0315(5) 0.4067(6) 0.3615(4) 0.082(2) Uani 1 1 d . . . O5 O 0.2036(3) 0.0386(3) 0.4379(3) 0.0418(11) Uani 1 1 d . . . N1 N 0.4334(6) 0.6813(6) 0.5717(5) 0.075(2) Uani 1 1 d . . . N2 N 0.3598(7) 0.1877(8) 0.4603(6) 0.110(4) Uani 1 1 d . . . C1 C 0.4381(3) 0.2360(3) 0.7788(3) 0.0119(9) Uani 1 1 d . . . C2 C 0.3456(4) 0.2812(3) 0.7448(3) 0.0152(9) Uani 1 1 d . . . C3 C 0.3325(4) 0.3504(4) 0.6585(3) 0.0184(10) Uani 1 1 d . . . C4 C 0.3803(4) 0.4136(4) 0.6204(3) 0.0203(10) Uani 1 1 d . . . H4 H 0.4258 0.4121 0.6482 0.024 Uiso 1 1 calc R . . C5 C 0.3616(4) 0.4781(4) 0.5427(3) 0.0316(13) Uani 1 1 d . . . H5 H 0.3933 0.5215 0.5185 0.038 Uiso 1 1 calc R . . C6 C 0.2984(5) 0.4799(5) 0.5007(4) 0.0372(15) Uani 1 1 d . . . H6 H 0.2886 0.5217 0.4463 0.045 Uiso 1 1 calc R . . C7 C 0.2481(6) 0.4199(5) 0.5381(4) 0.0461(18) Uani 1 1 d . . . H7 H 0.2021 0.4226 0.5101 0.055 Uiso 1 1 calc R . . C8 C 0.2654(4) 0.3559(5) 0.6169(4) 0.0317(13) Uani 1 1 d . . . H8 H 0.2306 0.3156 0.6423 0.038 Uiso 1 1 calc R . . C9 C 0.2813(4) 0.0880(4) 1.0791(3) 0.0160(10) Uani 1 1 d . . . C10 C 0.2166(3) 0.1182(4) 1.0238(3) 0.0198(10) Uani 1 1 d . . . H10 H 0.2203 0.1638 0.9715 0.024 Uiso 1 1 calc R . . C11 C 0.1463(4) 0.0810(4) 1.0457(3) 0.0244(11) Uani 1 1 d . . . H11 H 0.1016 0.1017 1.0082 0.029 Uiso 1 1 calc R . . C12 C 0.1406(4) 0.0150(4) 1.1206(4) 0.0294(13) Uani 1 1 d . . . H12 H 0.0923 -0.0099 1.1342 0.035 Uiso 1 1 calc R . . C13 C 0.2039(4) -0.0161(5) 1.1768(4) 0.0315(14) Uani 1 1 d . . . H13 H 0.1991 -0.0616 1.2288 0.038 Uiso 1 1 calc R . . C14 C 0.2751(4) 0.0202(4) 1.1564(3) 0.0248(11) Uani 1 1 d . . . H14 H 0.3192 -0.0007 1.1944 0.030 Uiso 1 1 calc R . . C15 C 0.3413(3) 0.2219(3) 1.1096(3) 0.0137(9) Uani 1 1 d . . . C16 C 0.2765(4) 0.2253(4) 1.1801(3) 0.0256(12) Uani 1 1 d . . . H16 H 0.2421 0.1845 1.1978 0.031 Uiso 1 1 calc R . . C17 C 0.2611(5) 0.2880(5) 1.2255(4) 0.0360(15) Uani 1 1 d . . . H17 H 0.2171 0.2892 1.2746 0.043 Uiso 1 1 calc R . . C18 C 0.3102(4) 0.3492(4) 1.1992(3) 0.0264(12) Uani 1 1 d . . . H18 H 0.2992 0.3925 1.2301 0.032 Uiso 1 1 calc R . . C19 C 0.3753(4) 0.3472(4) 1.1278(3) 0.0236(11) Uani 1 1 d . . . H19 H 0.4092 0.3885 1.1098 0.028 Uiso 1 1 calc R . . C20 C 0.3898(4) 0.2840(3) 1.0834(3) 0.0185(10) Uani 1 1 d . . . H20 H 0.4336 0.2829 1.0342 0.022 Uiso 1 1 calc R . . C21 C 0.4809(3) 0.0325(3) 1.0908(3) 0.0134(9) Uani 1 1 d U . . C22 C 0.5349(5) 0.0390(5) 1.1371(5) 0.051(2) Uani 1 1 d U . . H22 H 0.5145 0.0973 1.1526 0.061 Uiso 1 1 calc R . . C23 C 0.6200(6) -0.0402(5) 1.1616(5) 0.057(2) Uani 1 1 d U . . H23 H 0.6558 -0.0353 1.1951 0.068 Uiso 1 1 calc R . . C24 C 0.6533(3) -0.1240(3) 1.1391(3) 0.0130(9) Uani 1 1 d U . . C25 C 0.5997(5) -0.1296(5) 1.0926(4) 0.0450(18) Uani 1 1 d U . . H25 H 0.6212 -0.1875 1.0761 0.054 Uiso 1 1 calc R . . C26 C 0.5148(5) -0.0529(5) 1.0691(5) 0.052(2) Uani 1 1 d U . . H26 H 0.4786 -0.0592 1.0370 0.063 Uiso 1 1 calc R . . C27 C 0.7454(3) -0.2548(3) 1.2834(3) 0.0135(9) Uani 1 1 d . . . C28 C 0.6547(4) -0.2454(4) 1.3262(3) 0.0217(11) Uani 1 1 d . . . H28 H 0.6017 -0.2232 1.2969 0.026 Uiso 1 1 calc R . . C29 C 0.6423(4) -0.2686(4) 1.4119(3) 0.0263(12) Uani 1 1 d . . . H29 H 0.5806 -0.2621 1.4413 0.032 Uiso 1 1 calc R . . C30 C 0.7189(5) -0.3010(4) 1.4544(3) 0.0291(13) Uani 1 1 d . . . H30 H 0.7094 -0.3163 1.5130 0.035 Uiso 1 1 calc R . . C31 C 0.8101(4) -0.3115(4) 1.4129(3) 0.0291(13) Uani 1 1 d . . . H31 H 0.8629 -0.3352 1.4428 0.035 Uiso 1 1 calc R . . C32 C 0.8228(4) -0.2874(4) 1.3280(3) 0.0212(11) Uani 1 1 d . . . H32 H 0.8845 -0.2928 1.2992 0.025 Uiso 1 1 calc R . . C33 C 0.7769(3) -0.3235(3) 1.1392(3) 0.0144(9) Uani 1 1 d . . . C34 C 0.7203(4) -0.3770(4) 1.1806(3) 0.0202(10) Uani 1 1 d . . . H34 H 0.6756 -0.3610 1.2271 0.024 Uiso 1 1 calc R . . C35 C 0.7294(4) -0.4528(4) 1.1543(3) 0.0232(11) Uani 1 1 d . . . H35 H 0.6915 -0.4895 1.1829 0.028 Uiso 1 1 calc R . . C36 C 0.7937(4) -0.4755(4) 1.0861(4) 0.0278(12) Uani 1 1 d . . . H36 H 0.7988 -0.5269 1.0672 0.033 Uiso 1 1 calc R . . C37 C 0.8512(4) -0.4228(5) 1.0448(4) 0.0324(14) Uani 1 1 d . . . H37 H 0.8960 -0.4384 0.9983 0.039 Uiso 1 1 calc R . . C38 C 0.8414(4) -0.3482(4) 1.0730(3) 0.0234(11) Uani 1 1 d . . . H38 H 0.8806 -0.3126 1.0455 0.028 Uiso 1 1 calc R . . C39 C 1.0044(3) -0.1225(3) 1.0655(2) 0.0075(8) Uani 1 1 d . . . C40 C 1.0954(3) -0.1760(3) 1.1036(3) 0.0111(8) Uani 1 1 d . . . C41 C 1.0991(3) -0.2371(4) 1.1918(3) 0.0145(9) Uani 1 1 d . . . C42 C 1.1771(4) -0.3266(4) 1.2123(3) 0.0259(12) Uani 1 1 d . . . H42 H 1.2268 -0.3476 1.1701 0.031 Uiso 1 1 calc R . . C43 C 1.1837(5) -0.3855(5) 1.2928(4) 0.0397(16) Uani 1 1 d . . . H43 H 1.2369 -0.4468 1.3052 0.048 Uiso 1 1 calc R . . C44 C 1.1126(4) -0.3550(5) 1.3556(3) 0.0302(13) Uani 1 1 d . . . H44 H 1.1162 -0.3957 1.4108 0.036 Uiso 1 1 calc R . . C45 C 1.0365(4) -0.2650(5) 1.3369(3) 0.0276(12) Uani 1 1 d . . . H45 H 0.9895 -0.2423 1.3800 0.033 Uiso 1 1 calc R . . C46 C 1.0280(4) -0.2077(4) 1.2566(3) 0.0225(11) Uani 1 1 d . . . H46 H 0.9735 -0.1475 1.2446 0.027 Uiso 1 1 calc R . . C47 C 1.0770(3) -0.3755(4) 0.8823(3) 0.0163(10) Uani 1 1 d . . . C48 C 1.1113(4) -0.4148(4) 0.8142(3) 0.0195(10) Uani 1 1 d . . . H48 H 1.1009 -0.3724 0.7600 0.023 Uiso 1 1 calc R . . C49 C 1.1602(4) -0.5149(4) 0.8258(4) 0.0247(12) Uani 1 1 d . . . H49 H 1.1838 -0.5405 0.7794 0.030 Uiso 1 1 calc R . . C50 C 1.1752(4) -0.5780(4) 0.9043(4) 0.0286(13) Uani 1 1 d . . . H50 H 1.2085 -0.6466 0.9116 0.034 Uiso 1 1 calc R . . C51 C 1.1411(4) -0.5405(4) 0.9731(4) 0.0306(13) Uani 1 1 d . . . H51 H 1.1511 -0.5832 1.0272 0.037 Uiso 1 1 calc R . . C52 C 1.0926(4) -0.4402(4) 0.9612(3) 0.0187(10) Uani 1 1 d . . . H52 H 1.0695 -0.4148 1.0078 0.022 Uiso 1 1 calc R . . C53 C 1.0695(3) -0.1888(3) 0.7717(3) 0.0160(9) Uani 1 1 d . . . C54 C 1.0334(4) -0.1638(4) 0.6982(3) 0.0219(11) Uani 1 1 d . . . H54 H 0.9807 -0.1776 0.6978 0.026 Uiso 1 1 calc R . . C55 C 1.0761(5) -0.1177(4) 0.6241(3) 0.0300(13) Uani 1 1 d . . . H55 H 1.0512 -0.0994 0.5737 0.036 Uiso 1 1 calc R . . C56 C 1.1531(5) -0.0989(4) 0.6236(3) 0.0319(14) Uani 1 1 d . . . H56 H 1.1813 -0.0679 0.5732 0.038 Uiso 1 1 calc R . . C57 C 1.1898(4) -0.1250(4) 0.6969(3) 0.0276(12) Uani 1 1 d . . . H57 H 1.2437 -0.1126 0.6966 0.033 Uiso 1 1 calc R . . C58 C 1.1479(4) -0.1692(4) 0.7707(3) 0.0179(10) Uani 1 1 d . . . H58 H 1.1727 -0.1863 0.8209 0.022 Uiso 1 1 calc R . . C59 C 0.8927(3) -0.2069(3) 0.8559(3) 0.0124(9) Uani 1 1 d . . . C60 C 0.8632(3) -0.2557(3) 0.8233(3) 0.0154(9) Uani 1 1 d . . . H60 H 0.9089 -0.3137 0.8090 0.018 Uiso 1 1 calc R . . C61 C 0.7673(3) -0.2207(3) 0.8111(3) 0.0147(9) Uani 1 1 d . . . H61 H 0.7485 -0.2544 0.7878 0.018 Uiso 1 1 calc R . . C62 C 0.6984(3) -0.1357(3) 0.8331(3) 0.0133(9) Uani 1 1 d . . . C63 C 0.7285(3) -0.0878(3) 0.8672(3) 0.0175(10) Uani 1 1 d . . . H63 H 0.6829 -0.0303 0.8825 0.021 Uiso 1 1 calc R . . C64 C 0.8241(4) -0.1229(4) 0.8790(3) 0.0192(10) Uani 1 1 d . . . H64 H 0.8431 -0.0898 0.9028 0.023 Uiso 1 1 calc R . . C65 C 0.5680(3) -0.1244(4) 0.7357(3) 0.0159(10) Uani 1 1 d . . . C66 C 0.5610(4) -0.0590(4) 0.6582(3) 0.0238(11) Uani 1 1 d . . . H66 H 0.5605 0.0034 0.6500 0.029 Uiso 1 1 calc R . . C67 C 0.5547(5) -0.0850(5) 0.5912(3) 0.0360(15) Uani 1 1 d . . . H67 H 0.5511 -0.0404 0.5376 0.043 Uiso 1 1 calc R . . C68 C 0.5538(5) -0.1737(5) 0.6030(4) 0.0396(16) Uani 1 1 d . . . H68 H 0.5478 -0.1903 0.5580 0.047 Uiso 1 1 calc R . . C69 C 0.5614(5) -0.2389(5) 0.6800(4) 0.0358(15) Uani 1 1 d . . . H69 H 0.5613 -0.3009 0.6879 0.043 Uiso 1 1 calc R . . C70 C 0.5693(4) -0.2156(4) 0.7460(3) 0.0218(11) Uani 1 1 d . . . H70 H 0.5756 -0.2619 0.7988 0.026 Uiso 1 1 calc R . . C71 C 0.5172(3) -0.1509(3) 0.9126(3) 0.0142(9) Uani 1 1 d . . . C72 C 0.5671(4) -0.2447(4) 0.9589(3) 0.0222(11) Uani 1 1 d . . . H72 H 0.6340 -0.2779 0.9440 0.027 Uiso 1 1 calc R . . C73 C 0.5191(5) -0.2906(4) 1.0274(3) 0.0295(13) Uani 1 1 d . . . H73 H 0.5532 -0.3551 1.0593 0.035 Uiso 1 1 calc R . . C74 C 0.4215(4) -0.2418(5) 1.0489(3) 0.0282(13) Uani 1 1 d . . . H74 H 0.3891 -0.2735 1.0954 0.034 Uiso 1 1 calc R . . C75 C 0.3706(4) -0.1476(4) 1.0038(3) 0.0238(12) Uani 1 1 d . . . H75 H 0.3038 -0.1145 1.0193 0.029 Uiso 1 1 calc R . . C76 C 0.4186(4) -0.1021(4) 0.9353(3) 0.0165(10) Uani 1 1 d . . . H76 H 0.3843 -0.0374 0.9038 0.020 Uiso 1 1 calc R . . C77 C 0.7137(4) 0.3121(3) 0.5301(3) 0.0149(9) Uani 1 1 d . . . C78 C 0.6298(4) 0.3821(4) 0.4957(3) 0.0233(11) Uani 1 1 d . . . H78 H 0.5711 0.3736 0.5154 0.028 Uiso 1 1 calc R . . C79 C 0.6317(4) 0.4642(4) 0.4327(3) 0.0264(12) Uani 1 1 d . . . H79 H 0.5748 0.5109 0.4083 0.032 Uiso 1 1 calc R . . C80 C 0.7164(5) 0.4783(4) 0.4053(3) 0.0289(13) Uani 1 1 d . . . H80 H 0.7173 0.5353 0.3628 0.035 Uiso 1 1 calc R . . C81 C 0.7998(4) 0.4097(4) 0.4396(3) 0.0263(12) Uani 1 1 d . . . H81 H 0.8579 0.4194 0.4205 0.032 Uiso 1 1 calc R . . C82 C 0.7987(4) 0.3264(4) 0.5021(3) 0.0235(11) Uani 1 1 d . . . H82 H 0.8561 0.2793 0.5257 0.028 Uiso 1 1 calc R . . C83 C 0.7565(3) 0.1052(3) 0.5642(3) 0.0158(9) Uani 1 1 d . . . C84 C 0.7985(5) 0.1133(4) 0.4826(3) 0.0291(13) Uani 1 1 d . . . H84 H 0.8003 0.1741 0.4486 0.035 Uiso 1 1 calc R . . C85 C 0.8375(5) 0.0341(5) 0.4505(4) 0.0378(16) Uani 1 1 d . . . H85 H 0.8663 0.0401 0.3948 0.045 Uiso 1 1 calc R . . C86 C 0.8341(5) -0.0554(4) 0.5010(4) 0.0326(14) Uani 1 1 d . . . H86 H 0.8605 -0.1102 0.4793 0.039 Uiso 1 1 calc R . . C87 C 0.7931(4) -0.0642(4) 0.5810(3) 0.0253(12) Uani 1 1 d . . . H87 H 0.7909 -0.1249 0.6151 0.030 Uiso 1 1 calc R . . C88 C 0.7541(4) 0.0167(4) 0.6126(3) 0.0220(11) Uani 1 1 d . . . H88 H 0.7256 0.0104 0.6684 0.026 Uiso 1 1 calc R . . C89 C 0.7993(3) 0.1744(3) 0.6755(3) 0.0121(9) Uani 1 1 d . . . C90 C 0.8832(5) 0.0919(4) 0.6827(4) 0.0372(15) Uani 1 1 d . . . H90 H 0.8961 0.0462 0.6536 0.045 Uiso 1 1 calc R . . C91 C 0.9491(5) 0.0745(4) 0.7315(4) 0.0389(16) Uani 1 1 d . . . H91 H 1.0067 0.0168 0.7358 0.047 Uiso 1 1 calc R . . C92 C 0.9325(3) 0.1403(3) 0.7749(3) 0.0110(9) Uani 1 1 d . . . C93 C 0.8477(4) 0.2212(4) 0.7683(4) 0.0344(15) Uani 1 1 d . . . H93 H 0.8344 0.2671 0.7973 0.041 Uiso 1 1 calc R . . C94 C 0.7812(5) 0.2378(4) 0.7206(4) 0.0389(16) Uani 1 1 d . . . H94 H 0.7219 0.2937 0.7187 0.047 Uiso 1 1 calc R . . C95 C 0.9915(4) 0.2284(4) 0.8589(3) 0.0165(10) Uani 1 1 d . . . C96 C 1.0337(4) 0.2931(4) 0.8115(3) 0.0247(12) Uani 1 1 d . . . H96 H 1.0840 0.2757 0.7686 0.030 Uiso 1 1 calc R . . C97 C 1.0033(5) 0.3823(5) 0.8260(4) 0.0355(14) Uani 1 1 d . . . H97 H 1.0315 0.4270 0.7925 0.043 Uiso 1 1 calc R . . C98 C 0.9306(5) 0.4067(4) 0.8906(4) 0.0335(14) Uani 1 1 d . . . H98 H 0.9096 0.4680 0.9012 0.040 Uiso 1 1 calc R . . C99 C 0.8896(4) 0.3426(4) 0.9384(4) 0.0296(13) Uani 1 1 d . . . H99 H 0.8406 0.3594 0.9823 0.036 Uiso 1 1 calc R . . C100 C 0.9192(4) 0.2539(4) 0.9231(3) 0.0217(11) Uani 1 1 d . . . H100 H 0.8902 0.2098 0.9564 0.026 Uiso 1 1 calc R . . C101 C 1.1331(4) 0.0894(4) 0.7696(3) 0.0183(10) Uani 1 1 d . . . C102 C 1.1321(4) 0.1386(4) 0.6858(3) 0.0276(12) Uani 1 1 d . . . H102 H 1.0730 0.1840 0.6644 0.033 Uiso 1 1 calc R . . C103 C 1.2184(5) 0.1210(5) 0.6333(4) 0.0341(15) Uani 1 1 d . . . H103 H 1.2179 0.1545 0.5761 0.041 Uiso 1 1 calc R . . C104 C 1.3040(4) 0.0553(5) 0.6642(4) 0.0346(14) Uani 1 1 d . . . H104 H 1.3627 0.0436 0.6284 0.042 Uiso 1 1 calc R . . C105 C 1.3043(4) 0.0058(5) 0.7480(4) 0.0334(14) Uani 1 1 d . . . H105 H 1.3633 -0.0398 0.7695 0.040 Uiso 1 1 calc R . . C106 C 1.2189(4) 0.0229(4) 0.7999(3) 0.0252(11) Uani 1 1 d . . . H106 H 1.2194 -0.0113 0.8570 0.030 Uiso 1 1 calc R . . C107 C 0.8216(4) 0.1977(4) 1.1895(3) 0.0167(10) Uani 1 1 d . . . C108 C 0.9124(4) 0.1983(4) 1.1595(3) 0.0268(12) Uani 1 1 d . . . H108 H 0.9508 0.1666 1.1178 0.032 Uiso 1 1 calc R . . C109 C 0.9475(5) 0.2448(5) 1.1899(4) 0.0390(16) Uani 1 1 d . . . H109 H 1.0106 0.2430 1.1709 0.047 Uiso 1 1 calc R . . C110 C 0.8886(5) 0.2943(4) 1.2486(4) 0.0312(13) Uani 1 1 d . . . H110 H 0.9116 0.3270 1.2692 0.037 Uiso 1 1 calc R . . C111 C 0.7977(4) 0.2964(4) 1.2771(3) 0.0240(11) Uani 1 1 d . . . H111 H 0.7579 0.3312 1.3165 0.029 Uiso 1 1 calc R . . C112 C 0.7641(4) 0.2474(4) 1.2481(3) 0.0192(10) Uani 1 1 d . . . H112 H 0.7016 0.2479 1.2683 0.023 Uiso 1 1 calc R . . C113 C 0.6984(4) 0.0940(3) 1.2339(3) 0.0165(10) Uani 1 1 d . . . C114 C 0.7333(4) 0.0046(4) 1.2937(3) 0.0201(10) Uani 1 1 d . . . H114 H 0.8004 -0.0351 1.2910 0.024 Uiso 1 1 calc R . . C115 C 0.6705(4) -0.0268(4) 1.3571(3) 0.0264(12) Uani 1 1 d . . . H115 H 0.6942 -0.0872 1.3981 0.032 Uiso 1 1 calc R . . C116 C 0.5731(4) 0.0315(4) 1.3595(3) 0.0289(13) Uani 1 1 d . . . H116 H 0.5301 0.0102 1.4028 0.035 Uiso 1 1 calc R . . C117 C 0.5361(4) 0.1201(4) 1.3007(3) 0.0275(12) Uani 1 1 d . . . H117 H 0.4689 0.1588 1.3030 0.033 Uiso 1 1 calc R . . C118 C 0.6000(4) 0.1509(4) 1.2384(3) 0.0180(10) Uani 1 1 d . . . H118 H 0.5759 0.2120 1.1981 0.022 Uiso 1 1 calc R . . C119 C 0.7104(3) 0.2165(3) 1.0671(3) 0.0137(9) Uani 1 1 d . . . C120 C 0.6598(4) 0.3159(3) 1.0618(3) 0.0155(9) Uani 1 1 d . . . H120 H 0.6644 0.3411 1.1018 0.019 Uiso 1 1 calc R . . C121 C 0.6032(3) 0.3779(3) 0.9990(3) 0.0164(9) Uani 1 1 d . . . H121 H 0.5686 0.4453 0.9966 0.020 Uiso 1 1 calc R . . C122 C 0.5963(3) 0.3427(3) 0.9389(3) 0.0126(9) Uani 1 1 d . . . C123 C 0.6467(4) 0.2424(3) 0.9445(3) 0.0158(9) Uani 1 1 d . . . H123 H 0.6422 0.2173 0.9044 0.019 Uiso 1 1 calc R . . C124 C 0.7031(3) 0.1795(3) 1.0083(3) 0.0151(9) Uani 1 1 d . . . H124 H 0.7365 0.1117 1.0118 0.018 Uiso 1 1 calc R . . C125 C 0.6146(3) 0.4596(3) 0.7725(3) 0.0132(9) Uani 1 1 d . . . C126 C 0.6934(4) 0.4623(4) 0.7921(3) 0.0197(10) Uani 1 1 d . . . H126 H 0.7021 0.4464 0.8482 0.024 Uiso 1 1 calc R . . C127 C 0.7597(4) 0.4883(4) 0.7293(3) 0.0223(11) Uani 1 1 d . . . H127 H 0.8133 0.4909 0.7427 0.027 Uiso 1 1 calc R . . C128 C 0.7477(4) 0.5104(4) 0.6479(3) 0.0248(12) Uani 1 1 d . . . H128 H 0.7943 0.5263 0.6055 0.030 Uiso 1 1 calc R . . C129 C 0.6686(4) 0.5097(4) 0.6269(3) 0.0227(11) Uani 1 1 d . . . H129 H 0.6598 0.5274 0.5706 0.027 Uiso 1 1 calc R . . C130 C 0.6029(4) 0.4831(4) 0.6890(3) 0.0186(10) Uani 1 1 d . . . H130 H 0.5495 0.4807 0.6752 0.022 Uiso 1 1 calc R . . C131 C 0.4411(3) 0.5279(3) 0.8820(3) 0.0133(9) Uani 1 1 d . . . C132 C 0.4580(4) 0.6118(4) 0.8624(4) 0.0260(12) Uani 1 1 d . . . H132 H 0.5157 0.6146 0.8294 0.031 Uiso 1 1 calc R . . C133 C 0.3911(4) 0.6915(4) 0.8908(4) 0.0309(14) Uani 1 1 d . . . H133 H 0.4023 0.7494 0.8751 0.037 Uiso 1 1 calc R . . C134 C 0.3090(4) 0.6878(4) 0.9412(3) 0.0263(12) Uani 1 1 d . . . H134 H 0.2652 0.7412 0.9629 0.032 Uiso 1 1 calc R . . C135 C 0.2909(4) 0.6050(4) 0.9598(3) 0.0261(12) Uani 1 1 d . . . H135 H 0.2336 0.6024 0.9937 0.031 Uiso 1 1 calc R . . C136 C 0.3549(4) 0.5260(4) 0.9298(3) 0.0212(11) Uani 1 1 d . . . H136 H 0.3404 0.4707 0.9416 0.025 Uiso 1 1 calc R . . C137 C 0.4260(7) 0.7736(8) 0.2793(6) 0.079(3) Uani 1 1 d . . . H13A H 0.3983 0.7947 0.2278 0.119 Uiso 1 1 calc R . . H13B H 0.4910 0.7225 0.2755 0.119 Uiso 1 1 calc R . . H13C H 0.4288 0.8296 0.2882 0.119 Uiso 1 1 calc R . . C138 C 0.3642(7) 0.7340(7) 0.3503(8) 0.092(4) Uani 1 1 d . . . H13D H 0.3590 0.6786 0.3414 0.110 Uiso 1 1 calc R . . H13E H 0.3920 0.7109 0.4026 0.110 Uiso 1 1 calc R . . C139 C 0.1993(10) 0.7904(10) 0.4256(7) 0.102(4) Uani 1 1 d . . . H13F H 0.1954 0.7288 0.4293 0.123 Uiso 1 1 calc R . . H13G H 0.2173 0.7842 0.4783 0.123 Uiso 1 1 calc R . . C140 C 0.1045(7) 0.8762(9) 0.4074(6) 0.083(4) Uani 1 1 d . . . H14A H 0.1098 0.9364 0.4037 0.124 Uiso 1 1 calc R . . H14B H 0.0541 0.8664 0.4519 0.124 Uiso 1 1 calc R . . H14C H 0.0880 0.8814 0.3549 0.124 Uiso 1 1 calc R . . C141 C 0.0033(7) 0.4799(9) 0.2266(6) 0.091(4) Uani 1 1 d . . . H14D H 0.0405 0.4174 0.2129 0.137 Uiso 1 1 calc R . . H14E H 0.0069 0.5335 0.1779 0.137 Uiso 1 1 calc R . . H14F H -0.0640 0.4885 0.2442 0.137 Uiso 1 1 calc R . . C142 C 0.0423(6) 0.4802(7) 0.2924(6) 0.070(3) Uani 1 1 d . . . H14G H 0.1112 0.4682 0.2764 0.084 Uiso 1 1 calc R . . H14H H 0.0077 0.5445 0.3046 0.084 Uiso 1 1 calc R . . C143 C 0.0619(11) 0.4166(12) 0.4285(7) 0.128(6) Uani 1 1 d . . . H14I H 0.1322 0.3985 0.4180 0.153 Uiso 1 1 calc R . . H14J H 0.0301 0.4860 0.4293 0.153 Uiso 1 1 calc R . . C144 C 0.0405(8) 0.3585(7) 0.5062(6) 0.075(3) Uani 1 1 d . . . H14K H -0.0293 0.3834 0.5215 0.112 Uiso 1 1 calc R . . H14L H 0.0713 0.3606 0.5474 0.112 Uiso 1 1 calc R . . H14M H 0.0647 0.2908 0.5041 0.112 Uiso 1 1 calc R . . C145 C 0.0360(6) 0.1371(6) 0.4463(6) 0.064(2) Uani 1 1 d . . . H14N H 0.0196 0.0814 0.4563 0.096 Uiso 1 1 calc R . . H14O H -0.0138 0.1972 0.4178 0.096 Uiso 1 1 calc R . . H14P H 0.0400 0.1431 0.4992 0.096 Uiso 1 1 calc R . . C146 C 0.1318(6) 0.1210(6) 0.3934(5) 0.069(3) Uani 1 1 d . . . H14Q H 0.1298 0.1102 0.3415 0.083 Uiso 1 1 calc R . . H14R H 0.1463 0.1794 0.3791 0.083 Uiso 1 1 calc R . . C147 C 0.2958(5) 0.0174(6) 0.3918(4) 0.0502(19) Uani 1 1 d . . . H14S H 0.3129 0.0745 0.3753 0.060 Uiso 1 1 calc R . . H14T H 0.2961 0.0026 0.3411 0.060 Uiso 1 1 calc R . . C148 C 0.3660(6) -0.0679(6) 0.4441(5) 0.0533(19) Uani 1 1 d . . . H14U H 0.3669 -0.0518 0.4930 0.080 Uiso 1 1 calc R . . H14V H 0.4301 -0.0852 0.4127 0.080 Uiso 1 1 calc R . . H14W H 0.3475 -0.1235 0.4613 0.080 Uiso 1 1 calc R . . C149 C 0.3079(6) 0.6309(6) 0.6833(5) 0.062(2) Uani 1 1 d . . . H14X H 0.2888 0.6654 0.7256 0.093 Uiso 1 1 calc R . . H14Y H 0.3357 0.5601 0.7089 0.093 Uiso 1 1 calc R . . H14Z H 0.2513 0.6482 0.6577 0.093 Uiso 1 1 calc R . . C150 C 0.3793(6) 0.6590(5) 0.6202(5) 0.0476(18) Uani 1 1 d . . . C151 C 0.4152(7) 0.2125(6) 0.4642(5) 0.063(3) Uani 1 1 d . . . C152 C 0.4842(7) 0.2427(6) 0.4694(5) 0.061(2) Uani 1 1 d . . . H15A H 0.4661 0.2658 0.5189 0.092 Uiso 1 1 calc R . . H15B H 0.4875 0.2959 0.4202 0.092 Uiso 1 1 calc R . . H15C H 0.5472 0.1875 0.4729 0.092 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01236(8) 0.01080(8) 0.01009(8) -0.00244(6) -0.00096(6) -0.00410(7) Au2 0.01031(8) 0.00928(8) 0.01374(8) -0.00359(6) -0.00094(6) -0.00339(6) Au3 0.01041(8) 0.01105(8) 0.01094(8) -0.00303(6) -0.00121(6) -0.00404(6) Au4 0.01396(9) 0.00991(8) 0.01127(8) -0.00294(6) -0.00236(6) -0.00491(7) Au5 0.00985(8) 0.01136(8) 0.00911(8) -0.00287(6) -0.00031(6) -0.00409(6) Au6 0.01039(8) 0.01254(8) 0.00958(8) -0.00471(6) -0.00012(6) -0.00410(7) Au7 0.01187(8) 0.01165(8) 0.00894(8) -0.00216(6) -0.00085(6) -0.00496(7) Au8 0.01149(8) 0.01083(8) 0.00969(8) -0.00381(6) -0.00065(6) -0.00324(6) P1 0.0123(6) 0.0135(6) 0.0115(5) -0.0034(4) -0.0013(4) -0.0055(5) P2 0.0102(5) 0.0113(5) 0.0112(5) -0.0035(4) -0.0004(4) -0.0047(4) P3 0.0124(6) 0.0123(6) 0.0106(5) -0.0023(4) -0.0004(4) -0.0049(5) P4 0.0152(6) 0.0089(5) 0.0125(5) -0.0030(4) -0.0021(4) -0.0044(4) P5 0.0126(6) 0.0132(6) 0.0123(5) -0.0037(4) -0.0006(4) -0.0058(5) P6 0.0101(5) 0.0137(6) 0.0115(5) -0.0057(4) -0.0006(4) -0.0034(4) P7 0.0104(6) 0.0146(6) 0.0117(5) -0.0018(4) -0.0015(4) -0.0054(5) P8 0.0137(6) 0.0111(5) 0.0120(5) -0.0045(4) -0.0011(4) -0.0034(5) P9 0.0376(9) 0.0286(8) 0.0210(7) -0.0102(6) -0.0069(6) -0.0140(7) P10 0.0254(8) 0.0230(7) 0.0424(9) -0.0143(7) -0.0017(7) -0.0054(6) F1 0.066(3) 0.058(3) 0.068(3) -0.046(2) 0.005(2) -0.031(2) F2 0.067(3) 0.032(2) 0.046(2) -0.0096(17) -0.011(2) -0.028(2) F3 0.073(3) 0.047(2) 0.042(2) -0.0227(18) 0.015(2) -0.038(2) F4 0.057(3) 0.058(3) 0.089(3) -0.025(3) -0.041(3) -0.008(2) F5 0.110(4) 0.091(4) 0.021(2) -0.016(2) 0.008(2) -0.060(3) F6 0.040(2) 0.048(2) 0.058(3) -0.018(2) -0.0150(19) -0.0048(19) F7 0.056(3) 0.062(3) 0.053(3) -0.036(2) 0.017(2) -0.029(2) F8 0.046(3) 0.084(4) 0.045(3) 0.007(2) 0.015(2) -0.002(3) F9 0.040(3) 0.074(3) 0.062(3) 0.005(2) -0.021(2) -0.004(2) F10 0.095(4) 0.033(2) 0.094(4) -0.004(2) -0.040(3) -0.035(3) F11 0.051(3) 0.128(5) 0.080(3) -0.071(3) -0.023(3) -0.007(3) F12 0.163(6) 0.045(3) 0.074(3) -0.040(3) 0.026(4) -0.053(3) O1 0.0177(19) 0.026(2) 0.0242(19) -0.0035(15) -0.0010(15) -0.0118(16) O2 0.0134(17) 0.0224(18) 0.0156(17) -0.0030(14) 0.0007(13) -0.0072(14) O3 0.078(5) 0.070(4) 0.077(4) -0.026(3) 0.001(4) -0.028(4) O4 0.063(4) 0.138(7) 0.054(4) 0.011(4) -0.020(3) -0.067(5) O5 0.040(3) 0.037(3) 0.039(3) -0.003(2) 0.003(2) -0.017(2) N1 0.054(5) 0.061(5) 0.063(5) 0.019(4) -0.009(4) -0.009(4) N2 0.132(8) 0.178(10) 0.094(6) -0.103(7) 0.090(6) -0.131(8) C1 0.016(2) 0.014(2) 0.008(2) -0.0033(17) -0.0040(17) -0.0061(18) C2 0.019(2) 0.017(2) 0.015(2) -0.0080(18) -0.0013(18) -0.0088(19) C3 0.018(3) 0.017(2) 0.019(2) -0.0071(19) -0.0042(19) -0.003(2) C4 0.023(3) 0.017(2) 0.020(2) -0.0034(19) -0.005(2) -0.008(2) C5 0.021(3) 0.029(3) 0.027(3) 0.007(2) -0.007(2) -0.004(2) C6 0.036(4) 0.038(4) 0.023(3) 0.010(3) -0.016(3) -0.010(3) C7 0.054(5) 0.054(4) 0.031(3) 0.006(3) -0.031(3) -0.023(4) C8 0.030(3) 0.041(4) 0.028(3) 0.002(3) -0.020(3) -0.017(3) C9 0.012(2) 0.017(2) 0.019(2) -0.0056(19) 0.0026(19) -0.0072(19) C10 0.012(2) 0.021(3) 0.028(3) -0.009(2) -0.004(2) -0.005(2) C11 0.017(3) 0.030(3) 0.031(3) -0.013(2) -0.002(2) -0.011(2) C12 0.020(3) 0.030(3) 0.045(4) -0.017(3) 0.000(2) -0.014(2) C13 0.025(3) 0.041(4) 0.032(3) -0.003(3) -0.003(2) -0.022(3) C14 0.022(3) 0.031(3) 0.023(3) 0.002(2) -0.007(2) -0.016(2) C15 0.010(2) 0.016(2) 0.013(2) -0.0035(17) -0.0042(17) -0.0017(18) C16 0.029(3) 0.030(3) 0.024(3) -0.014(2) 0.011(2) -0.020(3) C17 0.043(4) 0.037(3) 0.031(3) -0.022(3) 0.018(3) -0.022(3) C18 0.033(3) 0.024(3) 0.026(3) -0.017(2) 0.003(2) -0.011(2) C19 0.034(3) 0.018(3) 0.024(3) -0.009(2) 0.000(2) -0.015(2) C20 0.026(3) 0.015(2) 0.020(2) -0.0065(19) -0.001(2) -0.012(2) C21 0.010(2) 0.014(2) 0.016(2) -0.0017(17) -0.0021(17) -0.0064(17) C22 0.055(4) 0.020(3) 0.085(5) -0.032(3) -0.048(4) 0.013(3) C23 0.055(4) 0.030(3) 0.102(5) -0.037(3) -0.061(4) 0.011(3) C24 0.013(2) 0.010(2) 0.014(2) -0.0031(17) -0.0037(17) -0.0014(17) C25 0.045(4) 0.034(3) 0.058(4) -0.032(3) -0.032(3) 0.011(3) C26 0.043(4) 0.043(4) 0.081(5) -0.044(4) -0.041(3) 0.012(3) C27 0.014(2) 0.013(2) 0.011(2) -0.0039(17) 0.0029(17) -0.0057(19) C28 0.020(3) 0.024(3) 0.024(3) -0.013(2) 0.005(2) -0.010(2) C29 0.028(3) 0.028(3) 0.021(3) -0.007(2) 0.008(2) -0.015(3) C30 0.039(4) 0.024(3) 0.010(2) -0.002(2) 0.004(2) -0.006(3) C31 0.030(3) 0.027(3) 0.016(3) 0.001(2) -0.008(2) -0.002(2) C32 0.026(3) 0.021(3) 0.012(2) -0.0022(19) 0.001(2) -0.008(2) C33 0.014(2) 0.013(2) 0.019(2) -0.0050(18) -0.0034(18) -0.0059(18) C34 0.023(3) 0.013(2) 0.020(2) -0.0011(19) 0.000(2) -0.008(2) C35 0.024(3) 0.019(3) 0.029(3) -0.003(2) -0.007(2) -0.011(2) C36 0.031(3) 0.023(3) 0.042(3) -0.016(2) -0.004(3) -0.016(2) C37 0.031(3) 0.038(3) 0.040(3) -0.025(3) 0.006(3) -0.019(3) C38 0.023(3) 0.027(3) 0.030(3) -0.017(2) 0.005(2) -0.014(2) C39 0.009(2) 0.0072(19) 0.0052(18) -0.0030(15) -0.0007(15) -0.0011(16) C40 0.011(2) 0.011(2) 0.013(2) -0.0035(16) -0.0044(17) -0.0040(17) C41 0.012(2) 0.019(2) 0.012(2) -0.0016(18) -0.0031(17) -0.0071(19) C42 0.020(3) 0.028(3) 0.019(3) -0.003(2) -0.006(2) -0.002(2) C43 0.033(4) 0.037(4) 0.024(3) 0.002(3) -0.008(3) 0.001(3) C44 0.022(3) 0.042(3) 0.015(3) 0.004(2) -0.006(2) -0.010(3) C45 0.015(3) 0.045(4) 0.013(2) -0.005(2) -0.002(2) -0.007(2) C46 0.019(3) 0.027(3) 0.010(2) -0.0019(19) -0.0033(19) -0.001(2) C47 0.010(2) 0.015(2) 0.023(3) -0.0078(19) 0.0002(19) -0.0034(18) C48 0.020(3) 0.018(2) 0.022(3) -0.011(2) -0.002(2) -0.005(2) C49 0.018(3) 0.025(3) 0.036(3) -0.019(2) -0.003(2) -0.004(2) C50 0.025(3) 0.015(3) 0.045(3) -0.010(2) -0.004(3) -0.006(2) C51 0.025(3) 0.019(3) 0.035(3) 0.003(2) -0.005(2) -0.005(2) C52 0.016(2) 0.018(2) 0.017(2) -0.0008(19) -0.0046(19) -0.005(2) C53 0.016(2) 0.015(2) 0.014(2) -0.0054(18) 0.0014(18) -0.0041(19) C54 0.027(3) 0.022(3) 0.018(2) -0.007(2) -0.001(2) -0.011(2) C55 0.039(4) 0.037(3) 0.015(3) -0.009(2) 0.001(2) -0.018(3) C56 0.037(4) 0.029(3) 0.021(3) -0.001(2) 0.009(2) -0.017(3) C57 0.020(3) 0.030(3) 0.029(3) -0.009(2) 0.010(2) -0.012(2) C58 0.016(2) 0.020(3) 0.015(2) -0.0033(19) 0.0008(19) -0.007(2) C59 0.011(2) 0.014(2) 0.012(2) -0.0044(17) -0.0037(17) -0.0031(18) C60 0.014(2) 0.013(2) 0.018(2) -0.0053(18) 0.0026(18) -0.0059(19) C61 0.014(2) 0.014(2) 0.017(2) -0.0066(18) -0.0040(18) -0.0028(18) C62 0.010(2) 0.018(2) 0.010(2) -0.0048(17) -0.0001(17) -0.0043(18) C63 0.011(2) 0.015(2) 0.029(3) -0.014(2) -0.0020(19) -0.0019(19) C64 0.020(3) 0.016(2) 0.025(3) -0.011(2) -0.005(2) -0.004(2) C65 0.012(2) 0.020(2) 0.019(2) -0.0115(19) -0.0035(18) -0.0026(19) C66 0.025(3) 0.024(3) 0.018(3) -0.008(2) -0.004(2) -0.004(2) C67 0.040(4) 0.044(4) 0.017(3) -0.011(3) -0.002(3) -0.008(3) C68 0.032(3) 0.049(4) 0.038(4) -0.032(3) -0.009(3) 0.001(3) C69 0.033(3) 0.035(3) 0.050(4) -0.032(3) -0.005(3) -0.008(3) C70 0.024(3) 0.019(3) 0.027(3) -0.011(2) -0.005(2) -0.007(2) C71 0.015(2) 0.016(2) 0.011(2) -0.0022(17) -0.0005(17) -0.0078(19) C72 0.021(3) 0.024(3) 0.024(3) -0.004(2) -0.003(2) -0.012(2) C73 0.043(4) 0.028(3) 0.019(3) 0.008(2) -0.009(2) -0.022(3) C74 0.030(3) 0.042(3) 0.020(3) -0.005(2) 0.003(2) -0.027(3) C75 0.020(3) 0.042(3) 0.019(3) -0.013(2) 0.007(2) -0.021(3) C76 0.016(2) 0.021(3) 0.017(2) -0.0092(19) 0.0004(19) -0.010(2) C77 0.018(2) 0.013(2) 0.014(2) -0.0061(18) -0.0011(18) -0.0058(19) C78 0.024(3) 0.019(3) 0.024(3) -0.001(2) -0.008(2) -0.006(2) C79 0.035(3) 0.020(3) 0.017(3) 0.001(2) -0.010(2) -0.006(2) C80 0.053(4) 0.014(3) 0.018(3) 0.001(2) -0.008(3) -0.013(3) C81 0.036(3) 0.027(3) 0.021(3) -0.001(2) 0.000(2) -0.023(3) C82 0.021(3) 0.029(3) 0.019(3) -0.002(2) 0.000(2) -0.013(2) C83 0.015(2) 0.018(2) 0.015(2) -0.0075(18) 0.0007(18) -0.0068(19) C84 0.045(4) 0.027(3) 0.015(2) -0.009(2) 0.009(2) -0.018(3) C85 0.055(4) 0.038(3) 0.022(3) -0.017(3) 0.013(3) -0.023(3) C86 0.037(4) 0.029(3) 0.038(3) -0.022(3) 0.005(3) -0.014(3) C87 0.029(3) 0.018(3) 0.032(3) -0.012(2) -0.002(2) -0.009(2) C88 0.026(3) 0.024(3) 0.020(3) -0.011(2) 0.004(2) -0.014(2) C89 0.012(2) 0.011(2) 0.011(2) -0.0004(17) -0.0012(17) -0.0045(17) C90 0.037(4) 0.021(3) 0.060(4) -0.025(3) -0.023(3) 0.003(3) C91 0.032(3) 0.028(3) 0.060(4) -0.029(3) -0.032(3) 0.012(3) C92 0.012(2) 0.008(2) 0.010(2) 0.0011(16) -0.0015(16) -0.0036(17) C93 0.029(3) 0.025(3) 0.053(4) -0.029(3) -0.022(3) 0.009(2) C94 0.036(4) 0.024(3) 0.057(4) -0.028(3) -0.025(3) 0.011(3) C95 0.023(3) 0.016(2) 0.014(2) -0.0024(18) -0.0057(19) -0.011(2) C96 0.027(3) 0.025(3) 0.026(3) -0.001(2) -0.004(2) -0.017(2) C97 0.048(4) 0.030(3) 0.041(3) 0.000(3) -0.015(3) -0.027(3) C98 0.045(4) 0.024(3) 0.040(3) -0.013(3) -0.011(3) -0.015(3) C99 0.037(3) 0.027(3) 0.030(3) -0.015(2) -0.002(3) -0.012(3) C100 0.028(3) 0.021(3) 0.021(3) -0.005(2) -0.004(2) -0.014(2) C101 0.009(2) 0.023(3) 0.019(2) -0.004(2) -0.0018(19) -0.005(2) C102 0.022(3) 0.038(3) 0.014(2) 0.002(2) -0.003(2) -0.011(2) C103 0.034(4) 0.046(4) 0.016(3) -0.001(2) 0.007(2) -0.022(3) C104 0.022(3) 0.056(4) 0.026(3) -0.015(3) 0.010(2) -0.020(3) C105 0.015(3) 0.047(4) 0.032(3) -0.013(3) -0.003(2) -0.006(3) C106 0.017(3) 0.034(3) 0.026(3) -0.014(2) -0.006(2) -0.005(2) C107 0.019(3) 0.013(2) 0.018(2) -0.0045(19) -0.0060(19) -0.004(2) C108 0.024(3) 0.030(3) 0.031(3) -0.017(2) 0.003(2) -0.011(2) C109 0.027(3) 0.049(4) 0.057(4) -0.026(3) -0.002(3) -0.022(3) C110 0.042(4) 0.025(3) 0.032(3) -0.003(2) -0.017(3) -0.013(3) C111 0.036(3) 0.016(3) 0.024(3) -0.008(2) -0.008(2) -0.009(2) C112 0.023(3) 0.019(2) 0.014(2) -0.0059(19) 0.000(2) -0.008(2) C113 0.019(2) 0.015(2) 0.015(2) -0.0087(18) 0.0021(19) -0.0055(19) C114 0.022(3) 0.018(3) 0.019(2) -0.003(2) -0.002(2) -0.009(2) C115 0.033(3) 0.032(3) 0.013(2) 0.002(2) 0.001(2) -0.019(3) C116 0.027(3) 0.041(3) 0.023(3) -0.008(2) 0.003(2) -0.021(3) C117 0.023(3) 0.040(3) 0.019(3) -0.011(2) 0.002(2) -0.012(3) C118 0.018(3) 0.021(2) 0.013(2) -0.0059(19) 0.0018(19) -0.007(2) C119 0.009(2) 0.016(2) 0.014(2) -0.0082(18) 0.0027(17) -0.0023(18) C120 0.023(3) 0.013(2) 0.011(2) -0.0067(17) -0.0033(18) -0.0044(19) C121 0.015(2) 0.009(2) 0.020(2) -0.0053(18) -0.0007(19) -0.0012(18) C122 0.013(2) 0.011(2) 0.013(2) -0.0022(17) -0.0008(17) -0.0046(17) C123 0.018(2) 0.017(2) 0.015(2) -0.0082(18) -0.0053(19) -0.005(2) C124 0.013(2) 0.012(2) 0.019(2) -0.0072(18) -0.0039(18) -0.0010(18) C125 0.019(2) 0.012(2) 0.011(2) -0.0028(17) -0.0009(18) -0.0089(19) C126 0.022(3) 0.017(2) 0.017(2) 0.0003(19) -0.005(2) -0.007(2) C127 0.020(3) 0.023(3) 0.024(3) -0.004(2) -0.001(2) -0.012(2) C128 0.027(3) 0.024(3) 0.023(3) -0.005(2) 0.004(2) -0.014(2) C129 0.030(3) 0.023(3) 0.013(2) -0.0023(19) 0.002(2) -0.013(2) C130 0.020(3) 0.017(2) 0.020(2) -0.0008(19) -0.004(2) -0.011(2) C131 0.010(2) 0.013(2) 0.018(2) -0.0084(18) -0.0030(17) -0.0016(18) C132 0.019(3) 0.017(3) 0.040(3) -0.016(2) 0.010(2) -0.007(2) C133 0.023(3) 0.024(3) 0.049(4) -0.023(3) 0.006(3) -0.009(2) C134 0.018(3) 0.030(3) 0.033(3) -0.018(2) -0.008(2) -0.002(2) C135 0.017(3) 0.030(3) 0.033(3) -0.017(2) 0.001(2) -0.007(2) C136 0.015(2) 0.016(2) 0.033(3) -0.005(2) -0.005(2) -0.007(2) C137 0.046(5) 0.091(8) 0.079(7) -0.028(6) -0.005(5) -0.006(5) C138 0.069(7) 0.065(6) 0.142(10) -0.070(7) -0.046(7) 0.021(5) C139 0.148(13) 0.135(11) 0.079(7) -0.036(7) 0.010(8) -0.111(11) C140 0.051(5) 0.140(10) 0.102(7) -0.100(8) 0.043(5) -0.053(6) C141 0.056(6) 0.109(9) 0.086(7) 0.030(6) -0.038(5) -0.041(6) C142 0.027(4) 0.065(6) 0.112(8) -0.043(6) 0.006(5) -0.008(4) C143 0.164(14) 0.223(17) 0.070(8) -0.034(9) -0.008(8) -0.147(14) C144 0.104(8) 0.064(6) 0.072(6) 0.000(5) -0.040(6) -0.045(6) C145 0.049(5) 0.051(5) 0.069(6) -0.007(4) -0.007(4) -0.008(4) C146 0.049(5) 0.053(5) 0.055(5) 0.013(4) -0.002(4) -0.001(4) C147 0.048(5) 0.059(5) 0.038(4) -0.015(3) 0.010(3) -0.024(4) C148 0.041(4) 0.055(5) 0.060(5) -0.005(4) -0.012(4) -0.019(4) C149 0.051(5) 0.045(5) 0.064(5) -0.013(4) 0.008(4) -0.007(4) C150 0.042(4) 0.029(3) 0.046(4) -0.003(3) -0.002(3) 0.001(3) C151 0.088(7) 0.071(6) 0.044(4) -0.038(4) 0.039(4) -0.053(5) C152 0.081(7) 0.058(5) 0.053(5) -0.021(4) -0.002(4) -0.034(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C1 2.162(4) . ? Au1 P1 2.2700(12) . yes Au1 Au2 2.7792(3) . yes Au1 Au4 2.8041(3) . yes Au2 C1 2.150(4) . ? Au2 P2 2.2773(11) . yes Au2 Au3 2.8070(3) . yes Au3 C1 2.152(4) . ? Au3 P3 2.2726(12) . yes Au3 Au4 2.8272(3) . yes Au4 C1 2.152(4) . ? Au4 P4 2.2708(12) . yes Au5 C39 2.146(4) . ? Au5 P5 2.2827(12) . yes Au5 Au8 2.8004(2) . yes Au5 Au6 2.8055(3) . yes Au6 C39 2.160(4) . ? Au6 P6 2.2623(11) . yes Au6 Au7 2.7792(2) . yes Au7 C39 2.167(4) . ? Au7 P7 2.2661(12) . yes Au7 Au8 2.8331(3) . yes Au8 C39 2.128(4) . ? Au8 P8 2.2740(12) . yes P1 C9 1.810(5) . ? P1 C21 1.818(5) . ? P1 C15 1.821(5) . ? P2 C62 1.811(5) . ? P2 C65 1.816(5) . ? P2 C71 1.825(4) . ? P3 C83 1.814(5) . ? P3 C77 1.815(5) . ? P3 C89 1.818(5) . ? P4 C131 1.809(4) . ? P4 C125 1.819(4) . ? P4 C122 1.821(5) . ? P5 C24 1.816(5) . ? P5 C27 1.817(5) . ? P5 C33 1.820(5) . ? P6 C47 1.799(5) . ? P6 C59 1.818(5) . ? P6 C53 1.819(5) . ? P7 C101 1.811(5) . ? P7 C92 1.820(5) . ? P7 C95 1.824(5) . ? P8 C113 1.816(5) . ? P8 C107 1.819(5) . ? P8 C119 1.829(5) . ? P9 F5 1.568(4) . ? P9 F6 1.572(4) . ? P9 F1 1.585(4) . ? P9 F3 1.606(4) . ? P9 F2 1.608(4) . ? P9 F4 1.609(5) . ? P10 F8 1.571(4) . ? P10 F9 1.577(5) . ? P10 F11 1.579(5) . ? P10 F12 1.582(4) . ? P10 F10 1.582(4) . ? P10 F7 1.616(4) . ? O1 C2 1.237(6) . ? O2 C40 1.237(5) . ? O3 C138 1.416(10) . ? O3 C139 1.532(12) . ? O4 C142 1.388(11) . ? O4 C143 1.450(12) . ? O5 C146 1.409(9) . ? O5 C147 1.416(8) . ? N1 C150 1.120(9) . ? N2 C151 1.131(11) . ? C1 C2 1.474(7) . ? C2 C3 1.518(7) . ? C3 C8 1.381(7) . ? C3 C4 1.405(7) . ? C4 C5 1.386(7) . ? C4 H4 0.9500 . ? C5 C6 1.363(9) . ? C5 H5 0.9500 . ? C6 C7 1.392(10) . ? C6 H6 0.9500 . ? C7 C8 1.397(8) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C9 C10 1.388(7) . ? C9 C14 1.410(7) . ? C10 C11 1.390(7) . ? C10 H10 0.9500 . ? C11 C12 1.369(8) . ? C11 H11 0.9500 . ? C12 C13 1.380(9) . ? C12 H12 0.9500 . ? C13 C14 1.396(7) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.378(7) . ? C15 C20 1.399(6) . ? C16 C17 1.388(8) . ? C16 H16 0.9500 . ? C17 C18 1.394(8) . ? C17 H17 0.9500 . ? C18 C19 1.391(7) . ? C18 H18 0.9500 . ? C19 C20 1.384(7) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.369(8) . ? C21 C26 1.372(7) . ? C22 C23 1.394(9) . ? C22 H22 0.9500 . ? C23 C24 1.358(7) . ? C23 H23 0.9500 . ? C24 C25 1.359(8) . ? C25 C26 1.374(9) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.394(7) . ? C27 C32 1.407(7) . ? C28 C29 1.389(7) . ? C28 H28 0.9500 . ? C29 C30 1.374(9) . ? C29 H29 0.9500 . ? C30 C31 1.392(8) . ? C30 H30 0.9500 . ? C31 C32 1.374(7) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 C38 1.366(7) . ? C33 C34 1.400(7) . ? C34 C35 1.376(7) . ? C34 H34 0.9500 . ? C35 C36 1.384(8) . ? C35 H35 0.9500 . ? C36 C37 1.401(8) . ? C36 H36 0.9500 . ? C37 C38 1.375(7) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C39 C40 1.482(6) . ? C40 C41 1.500(6) . ? C41 C42 1.394(7) . ? C41 C46 1.409(7) . ? C42 C43 1.383(8) . ? C42 H42 0.9500 . ? C43 C44 1.391(8) . ? C43 H43 0.9500 . ? C44 C45 1.381(8) . ? C44 H44 0.9500 . ? C45 C46 1.376(7) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C52 1.398(7) . ? C47 C48 1.407(7) . ? C48 C49 1.384(7) . ? C48 H48 0.9500 . ? C49 C50 1.385(8) . ? C49 H49 0.9500 . ? C50 C51 1.402(8) . ? C50 H50 0.9500 . ? C51 C52 1.386(7) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C53 C54 1.390(7) . ? C53 C58 1.395(7) . ? C54 C55 1.409(7) . ? C54 H54 0.9500 . ? C55 C56 1.369(9) . ? C55 H55 0.9500 . ? C56 C57 1.387(9) . ? C56 H56 0.9500 . ? C57 C58 1.389(7) . ? C57 H57 0.9500 . ? C58 H58 0.9500 . ? C59 C60 1.385(6) . ? C59 C64 1.402(6) . ? C60 C61 1.393(7) . ? C60 H60 0.9500 . ? C61 C62 1.406(6) . ? C61 H61 0.9500 . ? C62 C63 1.399(6) . ? C63 C64 1.386(7) . ? C63 H63 0.9500 . ? C64 H64 0.9500 . ? C65 C66 1.378(7) . ? C65 C70 1.392(7) . ? C66 C67 1.409(8) . ? C66 H66 0.9500 . ? C67 C68 1.362(9) . ? C67 H67 0.9500 . ? C68 C69 1.370(10) . ? C68 H68 0.9500 . ? C69 C70 1.376(8) . ? C69 H69 0.9500 . ? C70 H70 0.9500 . ? C71 C72 1.382(7) . ? C71 C76 1.403(7) . ? C72 C73 1.396(7) . ? C72 H72 0.9500 . ? C73 C74 1.386(9) . ? C73 H73 0.9500 . ? C74 C75 1.383(8) . ? C74 H74 0.9500 . ? C75 C76 1.392(7) . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? C77 C82 1.390(7) . ? C77 C78 1.393(7) . ? C78 C79 1.387(7) . ? C78 H78 0.9500 . ? C79 C80 1.384(9) . ? C79 H79 0.9500 . ? C80 C81 1.382(8) . ? C80 H80 0.9500 . ? C81 C82 1.392(7) . ? C81 H81 0.9500 . ? C82 H82 0.9500 . ? C83 C88 1.376(7) . ? C83 C84 1.391(7) . ? C84 C85 1.379(8) . ? C84 H84 0.9500 . ? C85 C86 1.404(9) . ? C85 H85 0.9500 . ? C86 C87 1.363(8) . ? C86 H86 0.9500 . ? C87 C88 1.397(7) . ? C87 H87 0.9500 . ? C88 H88 0.9500 . ? C89 C90 1.370(7) . ? C89 C94 1.381(7) . ? C90 C91 1.378(8) . ? C90 H90 0.9500 . ? C91 C92 1.397(7) . ? C91 H91 0.9500 . ? C92 C93 1.365(7) . ? C93 C94 1.377(8) . ? C93 H93 0.9500 . ? C94 H94 0.9500 . ? C95 C96 1.385(7) . ? C95 C100 1.398(7) . ? C96 C97 1.376(8) . ? C96 H96 0.9500 . ? C97 C98 1.402(9) . ? C97 H97 0.9500 . ? C98 C99 1.368(8) . ? C98 H98 0.9500 . ? C99 C100 1.376(7) . ? C99 H99 0.9500 . ? C100 H100 0.9500 . ? C101 C106 1.375(7) . ? C101 C102 1.393(7) . ? C102 C103 1.395(8) . ? C102 H102 0.9500 . ? C103 C104 1.375(9) . ? C103 H103 0.9500 . ? C104 C105 1.394(9) . ? C104 H104 0.9500 . ? C105 C106 1.381(8) . ? C105 H105 0.9500 . ? C106 H106 0.9500 . ? C107 C108 1.389(7) . ? C107 C112 1.390(7) . ? C108 C109 1.391(8) . ? C108 H108 0.9500 . ? C109 C110 1.394(9) . ? C109 H109 0.9500 . ? C110 C111 1.374(8) . ? C110 H110 0.9500 . ? C111 C112 1.392(7) . ? C111 H111 0.9500 . ? C112 H112 0.9500 . ? C113 C118 1.390(7) . ? C113 C114 1.398(7) . ? C114 C115 1.392(7) . ? C114 H114 0.9500 . ? C115 C116 1.382(8) . ? C115 H115 0.9500 . ? C116 C117 1.385(8) . ? C116 H116 0.9500 . ? C117 C118 1.391(7) . ? C117 H117 0.9500 . ? C118 H118 0.9500 . ? C119 C120 1.394(6) . ? C119 C124 1.401(6) . ? C120 C121 1.380(7) . ? C120 H120 0.9500 . ? C121 C122 1.399(6) . ? C121 H121 0.9500 . ? C122 C123 1.405(6) . ? C123 C124 1.393(7) . ? C123 H123 0.9500 . ? C124 H124 0.9500 . ? C125 C126 1.389(7) . ? C125 C130 1.408(7) . ? C126 C127 1.390(7) . ? C126 H126 0.9500 . ? C127 C128 1.377(8) . ? C127 H127 0.9500 . ? C128 C129 1.387(8) . ? C128 H128 0.9500 . ? C129 C130 1.383(7) . ? C129 H129 0.9500 . ? C130 H130 0.9500 . ? C131 C132 1.389(7) . ? C131 C136 1.402(7) . ? C132 C133 1.389(7) . ? C132 H132 0.9500 . ? C133 C134 1.373(8) . ? C133 H133 0.9500 . ? C134 C135 1.386(8) . ? C134 H134 0.9500 . ? C135 C136 1.384(7) . ? C135 H135 0.9500 . ? C136 H136 0.9500 . ? C137 C138 1.501(15) . ? C137 H13A 0.9800 . ? C137 H13B 0.9800 . ? C137 H13C 0.9800 . ? C138 H13D 0.9900 . ? C138 H13E 0.9900 . ? C139 C140 1.508(16) . ? C139 H13F 0.9900 . ? C139 H13G 0.9900 . ? C140 H14A 0.9800 . ? C140 H14B 0.9800 . ? C140 H14C 0.9800 . ? C141 C142 1.434(13) . ? C141 H14D 0.9800 . ? C141 H14E 0.9800 . ? C141 H14F 0.9800 . ? C142 H14G 0.9900 . ? C142 H14H 0.9900 . ? C143 C144 1.401(14) . ? C143 H14I 0.9900 . ? C143 H14J 0.9900 . ? C144 H14K 0.9800 . ? C144 H14L 0.9800 . ? C144 H14M 0.9800 . ? C145 C146 1.510(11) . ? C145 H14N 0.9800 . ? C145 H14O 0.9800 . ? C145 H14P 0.9800 . ? C146 H14Q 0.9900 . ? C146 H14R 0.9900 . ? C147 C148 1.475(10) . ? C147 H14S 0.9900 . ? C147 H14T 0.9900 . ? C148 H14U 0.9800 . ? C148 H14V 0.9800 . ? C148 H14W 0.9800 . ? C149 C150 1.463(11) . ? C149 H14X 0.9800 . ? C149 H14Y 0.9800 . ? C149 H14Z 0.9800 . ? C151 C152 1.403(12) . ? C152 H15A 0.9800 . ? C152 H15B 0.9800 . ? C152 H15C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Au1 P1 177.78(12) . . ? C1 Au1 Au2 49.67(12) . . ? P1 Au1 Au2 128.28(3) . . ? C1 Au1 Au4 49.30(11) . . ? P1 Au1 Au4 132.77(3) . . ? Au2 Au1 Au4 89.657(7) . . ? C1 Au2 P2 179.06(13) . . ? C1 Au2 Au1 50.07(11) . . ? P2 Au2 Au1 129.61(3) . . ? C1 Au2 Au3 49.29(12) . . ? P2 Au2 Au3 130.36(3) . . ? Au1 Au2 Au3 91.283(8) . . ? C1 Au3 P3 175.20(13) . . ? C1 Au3 Au2 49.24(12) . . ? P3 Au3 Au2 128.16(3) . . ? C1 Au3 Au4 48.94(11) . . ? P3 Au3 Au4 129.77(3) . . ? Au2 Au3 Au4 88.632(7) . . ? C1 Au4 P4 173.66(13) . . ? C1 Au4 Au1 49.63(11) . . ? P4 Au4 Au1 128.07(3) . . ? C1 Au4 Au3 48.93(12) . . ? P4 Au4 Au3 128.41(3) . . ? Au1 Au4 Au3 90.348(7) . . ? C39 Au5 P5 176.76(12) . . ? C39 Au5 Au8 48.78(11) . . ? P5 Au5 Au8 129.47(3) . . ? C39 Au5 Au6 49.55(10) . . ? P5 Au5 Au6 129.90(3) . . ? Au8 Au5 Au6 90.681(9) . . ? C39 Au6 P6 173.28(12) . . ? C39 Au6 Au7 50.15(11) . . ? P6 Au6 Au7 126.05(3) . . ? C39 Au6 Au5 49.14(11) . . ? P6 Au6 Au5 129.13(3) . . ? Au7 Au6 Au5 89.766(10) . . ? C39 Au7 P7 175.90(12) . . ? C39 Au7 Au6 49.92(10) . . ? P7 Au7 Au6 130.40(3) . . ? C39 Au7 Au8 48.14(10) . . ? P7 Au7 Au8 128.87(3) . . ? Au6 Au7 Au8 90.544(10) . . ? C39 Au8 P8 175.77(12) . . ? C39 Au8 Au5 49.36(11) . . ? P8 Au8 Au5 126.87(3) . . ? C39 Au8 Au7 49.33(11) . . ? P8 Au8 Au7 131.78(3) . . ? Au5 Au8 Au7 88.781(9) . . ? C9 P1 C21 105.4(2) . . ? C9 P1 C15 107.8(2) . . ? C21 P1 C15 105.1(2) . . ? C9 P1 Au1 112.57(17) . . ? C21 P1 Au1 108.53(15) . . ? C15 P1 Au1 116.58(15) . . ? C62 P2 C65 105.6(2) . . ? C62 P2 C71 105.9(2) . . ? C65 P2 C71 105.8(2) . . ? C62 P2 Au2 111.97(15) . . ? C65 P2 Au2 113.40(17) . . ? C71 P2 Au2 113.55(16) . . ? C83 P3 C77 106.9(2) . . ? C83 P3 C89 104.9(2) . . ? C77 P3 C89 104.0(2) . . ? C83 P3 Au3 115.44(16) . . ? C77 P3 Au3 116.15(17) . . ? C89 P3 Au3 108.22(15) . . ? C131 P4 C125 105.5(2) . . ? C131 P4 C122 104.9(2) . . ? C125 P4 C122 103.7(2) . . ? C131 P4 Au4 118.65(16) . . ? C125 P4 Au4 112.68(15) . . ? C122 P4 Au4 110.12(15) . . ? C24 P5 C27 103.9(2) . . ? C24 P5 C33 104.6(2) . . ? C27 P5 C33 107.2(2) . . ? C24 P5 Au5 111.86(15) . . ? C27 P5 Au5 113.40(16) . . ? C33 P5 Au5 114.86(16) . . ? C47 P6 C59 108.0(2) . . ? C47 P6 C53 105.9(2) . . ? C59 P6 C53 104.5(2) . . ? C47 P6 Au6 117.65(18) . . ? C59 P6 Au6 108.47(14) . . ? C53 P6 Au6 111.49(16) . . ? C101 P7 C92 103.9(2) . . ? C101 P7 C95 106.3(2) . . ? C92 P7 C95 104.6(2) . . ? C101 P7 Au7 116.63(17) . . ? C92 P7 Au7 110.18(15) . . ? C95 P7 Au7 114.13(16) . . ? C113 P8 C107 104.9(2) . . ? C113 P8 C119 104.7(2) . . ? C107 P8 C119 107.8(2) . . ? C113 P8 Au8 112.53(15) . . ? C107 P8 Au8 116.38(17) . . ? C119 P8 Au8 109.79(14) . . ? F5 P9 F6 91.0(3) . . ? F5 P9 F1 90.6(2) . . ? F6 P9 F1 89.9(2) . . ? F5 P9 F3 178.6(3) . . ? F6 P9 F3 90.4(2) . . ? F1 P9 F3 89.3(2) . . ? F5 P9 F2 91.2(2) . . ? F6 P9 F2 90.4(2) . . ? F1 P9 F2 178.2(2) . . ? F3 P9 F2 88.9(2) . . ? F5 P9 F4 90.9(3) . . ? F6 P9 F4 178.0(3) . . ? F1 P9 F4 89.4(3) . . ? F3 P9 F4 87.7(3) . . ? F2 P9 F4 90.2(2) . . ? F8 P10 F9 92.2(3) . . ? F8 P10 F11 88.9(3) . . ? F9 P10 F11 178.7(3) . . ? F8 P10 F12 89.3(3) . . ? F9 P10 F12 89.5(3) . . ? F11 P10 F12 91.3(4) . . ? F8 P10 F10 94.4(3) . . ? F9 P10 F10 90.4(3) . . ? F11 P10 F10 88.8(3) . . ? F12 P10 F10 176.3(3) . . ? F8 P10 F7 177.7(3) . . ? F9 P10 F7 88.1(3) . . ? F11 P10 F7 90.8(3) . . ? F12 P10 F7 88.4(2) . . ? F10 P10 F7 87.8(3) . . ? C138 O3 C139 115.3(9) . . ? C142 O4 C143 106.0(8) . . ? C146 O5 C147 112.2(5) . . ? C2 C1 Au2 111.5(3) . . ? C2 C1 Au3 117.9(3) . . ? Au2 C1 Au3 81.47(16) . . ? C2 C1 Au4 115.6(3) . . ? Au2 C1 Au4 132.4(2) . . ? Au3 C1 Au4 82.13(15) . . ? C2 C1 Au1 106.4(3) . . ? Au2 C1 Au1 80.25(15) . . ? Au3 C1 Au1 135.6(2) . . ? Au4 C1 Au1 81.07(14) . . ? O1 C2 C1 122.6(4) . . ? O1 C2 C3 115.9(4) . . ? C1 C2 C3 121.5(4) . . ? C8 C3 C4 118.0(5) . . ? C8 C3 C2 118.0(5) . . ? C4 C3 C2 123.9(5) . . ? C5 C4 C3 120.7(5) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? C6 C5 C4 120.7(5) . . ? C6 C5 H5 119.6 . . ? C4 C5 H5 119.6 . . ? C5 C6 C7 119.6(5) . . ? C5 C6 H6 120.2 . . ? C7 C6 H6 120.2 . . ? C6 C7 C8 119.9(6) . . ? C6 C7 H7 120.0 . . ? C8 C7 H7 120.0 . . ? C3 C8 C7 121.0(6) . . ? C3 C8 H8 119.5 . . ? C7 C8 H8 119.5 . . ? C10 C9 C14 119.8(5) . . ? C10 C9 P1 119.4(4) . . ? C14 C9 P1 120.8(4) . . ? C9 C10 C11 119.2(5) . . ? C9 C10 H10 120.4 . . ? C11 C10 H10 120.4 . . ? C12 C11 C10 120.9(5) . . ? C12 C11 H11 119.5 . . ? C10 C11 H11 119.5 . . ? C11 C12 C13 121.0(5) . . ? C11 C12 H12 119.5 . . ? C13 C12 H12 119.5 . . ? C12 C13 C14 119.2(5) . . ? C12 C13 H13 120.4 . . ? C14 C13 H13 120.4 . . ? C13 C14 C9 119.8(5) . . ? C13 C14 H14 120.1 . . ? C9 C14 H14 120.1 . . ? C16 C15 C20 119.1(4) . . ? C16 C15 P1 123.8(4) . . ? C20 C15 P1 117.1(3) . . ? C15 C16 C17 120.5(5) . . ? C15 C16 H16 119.7 . . ? C17 C16 H16 119.7 . . ? C16 C17 C18 120.0(5) . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C19 C18 C17 120.2(5) . . ? C19 C18 H18 119.9 . . ? C17 C18 H18 119.9 . . ? C20 C19 C18 119.0(5) . . ? C20 C19 H19 120.5 . . ? C18 C19 H19 120.5 . . ? C19 C20 C15 121.3(5) . . ? C19 C20 H20 119.4 . . ? C15 C20 H20 119.4 . . ? C22 C21 C26 117.4(5) . . ? C22 C21 P1 122.4(4) . . ? C26 C21 P1 119.9(4) . . ? C21 C22 C23 119.9(5) . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C24 C23 C22 122.0(5) . . ? C24 C23 H23 119.0 . . ? C22 C23 H23 119.0 . . ? C23 C24 C25 117.7(5) . . ? C23 C24 P5 119.0(4) . . ? C25 C24 P5 123.3(4) . . ? C24 C25 C26 121.0(5) . . ? C24 C25 H25 119.5 . . ? C26 C25 H25 119.5 . . ? C21 C26 C25 121.9(6) . . ? C21 C26 H26 119.1 . . ? C25 C26 H26 119.1 . . ? C28 C27 C32 119.2(4) . . ? C28 C27 P5 122.3(4) . . ? C32 C27 P5 118.4(3) . . ? C29 C28 C27 119.6(5) . . ? C29 C28 H28 120.2 . . ? C27 C28 H28 120.2 . . ? C30 C29 C28 120.4(5) . . ? C30 C29 H29 119.8 . . ? C28 C29 H29 119.8 . . ? C29 C30 C31 120.9(5) . . ? C29 C30 H30 119.5 . . ? C31 C30 H30 119.5 . . ? C32 C31 C30 119.1(6) . . ? C32 C31 H31 120.4 . . ? C30 C31 H31 120.4 . . ? C31 C32 C27 120.8(5) . . ? C31 C32 H32 119.6 . . ? C27 C32 H32 119.6 . . ? C38 C33 C34 119.1(4) . . ? C38 C33 P5 119.3(4) . . ? C34 C33 P5 121.7(4) . . ? C35 C34 C33 120.1(5) . . ? C35 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? C34 C35 C36 120.1(5) . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C35 C36 C37 120.1(5) . . ? C35 C36 H36 120.0 . . ? C37 C36 H36 120.0 . . ? C38 C37 C36 118.6(5) . . ? C38 C37 H37 120.7 . . ? C36 C37 H37 120.7 . . ? C33 C38 C37 122.0(5) . . ? C33 C38 H38 119.0 . . ? C37 C38 H38 119.0 . . ? C40 C39 Au8 115.7(3) . . ? C40 C39 Au5 117.8(3) . . ? Au8 C39 Au5 81.86(14) . . ? C40 C39 Au6 107.3(3) . . ? Au8 C39 Au6 136.9(2) . . ? Au5 C39 Au6 81.31(14) . . ? C40 C39 Au7 109.9(3) . . ? Au8 C39 Au7 82.53(14) . . ? Au5 C39 Au7 132.0(2) . . ? Au6 C39 Au7 79.93(13) . . ? O2 C40 C39 123.1(4) . . ? O2 C40 C41 115.3(4) . . ? C39 C40 C41 121.6(4) . . ? C42 C41 C46 117.5(4) . . ? C42 C41 C40 119.3(4) . . ? C46 C41 C40 123.2(4) . . ? C43 C42 C41 121.4(5) . . ? C43 C42 H42 119.3 . . ? C41 C42 H42 119.3 . . ? C42 C43 C44 120.1(6) . . ? C42 C43 H43 120.0 . . ? C44 C43 H43 120.0 . . ? C45 C44 C43 119.3(5) . . ? C45 C44 H44 120.3 . . ? C43 C44 H44 120.3 . . ? C46 C45 C44 120.7(5) . . ? C46 C45 H45 119.6 . . ? C44 C45 H45 119.6 . . ? C45 C46 C41 120.9(5) . . ? C45 C46 H46 119.5 . . ? C41 C46 H46 119.5 . . ? C52 C47 C48 118.2(5) . . ? C52 C47 P6 119.7(4) . . ? C48 C47 P6 122.1(4) . . ? C49 C48 C47 120.3(5) . . ? C49 C48 H48 119.9 . . ? C47 C48 H48 119.9 . . ? C48 C49 C50 120.9(5) . . ? C48 C49 H49 119.6 . . ? C50 C49 H49 119.6 . . ? C49 C50 C51 119.8(5) . . ? C49 C50 H50 120.1 . . ? C51 C50 H50 120.1 . . ? C52 C51 C50 119.1(5) . . ? C52 C51 H51 120.4 . . ? C50 C51 H51 120.4 . . ? C51 C52 C47 121.7(5) . . ? C51 C52 H52 119.1 . . ? C47 C52 H52 119.1 . . ? C54 C53 C58 119.6(4) . . ? C54 C53 P6 122.0(4) . . ? C58 C53 P6 118.4(4) . . ? C53 C54 C55 119.0(5) . . ? C53 C54 H54 120.5 . . ? C55 C54 H54 120.5 . . ? C56 C55 C54 121.0(5) . . ? C56 C55 H55 119.5 . . ? C54 C55 H55 119.5 . . ? C55 C56 C57 119.9(5) . . ? C55 C56 H56 120.1 . . ? C57 C56 H56 120.1 . . ? C56 C57 C58 120.0(5) . . ? C56 C57 H57 120.0 . . ? C58 C57 H57 120.0 . . ? C57 C58 C53 120.5(5) . . ? C57 C58 H58 119.8 . . ? C53 C58 H58 119.8 . . ? C60 C59 C64 119.0(4) . . ? C60 C59 P6 123.4(3) . . ? C64 C59 P6 117.5(3) . . ? C59 C60 C61 121.0(4) . . ? C59 C60 H60 119.5 . . ? C61 C60 H60 119.5 . . ? C60 C61 C62 120.3(4) . . ? C60 C61 H61 119.9 . . ? C62 C61 H61 119.9 . . ? C63 C62 C61 118.4(4) . . ? C63 C62 P2 118.2(3) . . ? C61 C62 P2 123.4(4) . . ? C64 C63 C62 121.0(4) . . ? C64 C63 H63 119.5 . . ? C62 C63 H63 119.5 . . ? C63 C64 C59 120.3(4) . . ? C63 C64 H64 119.8 . . ? C59 C64 H64 119.8 . . ? C66 C65 C70 119.1(5) . . ? C66 C65 P2 117.8(4) . . ? C70 C65 P2 123.1(4) . . ? C65 C66 C67 119.7(5) . . ? C65 C66 H66 120.2 . . ? C67 C66 H66 120.2 . . ? C68 C67 C66 120.3(6) . . ? C68 C67 H67 119.9 . . ? C66 C67 H67 119.9 . . ? C67 C68 C69 119.9(5) . . ? C67 C68 H68 120.0 . . ? C69 C68 H68 120.0 . . ? C68 C69 C70 120.7(6) . . ? C68 C69 H69 119.7 . . ? C70 C69 H69 119.7 . . ? C69 C70 C65 120.3(5) . . ? C69 C70 H70 119.8 . . ? C65 C70 H70 119.8 . . ? C72 C71 C76 119.7(4) . . ? C72 C71 P2 123.5(4) . . ? C76 C71 P2 116.8(4) . . ? C71 C72 C73 119.9(5) . . ? C71 C72 H72 120.0 . . ? C73 C72 H72 120.0 . . ? C74 C73 C72 119.8(5) . . ? C74 C73 H73 120.1 . . ? C72 C73 H73 120.1 . . ? C75 C74 C73 121.1(5) . . ? C75 C74 H74 119.5 . . ? C73 C74 H74 119.5 . . ? C74 C75 C76 119.0(5) . . ? C74 C75 H75 120.5 . . ? C76 C75 H75 120.5 . . ? C75 C76 C71 120.5(5) . . ? C75 C76 H76 119.8 . . ? C71 C76 H76 119.8 . . ? C82 C77 C78 119.5(5) . . ? C82 C77 P3 121.5(4) . . ? C78 C77 P3 119.0(4) . . ? C79 C78 C77 120.1(5) . . ? C79 C78 H78 119.9 . . ? C77 C78 H78 119.9 . . ? C80 C79 C78 120.2(5) . . ? C80 C79 H79 119.9 . . ? C78 C79 H79 119.9 . . ? C81 C80 C79 120.1(5) . . ? C81 C80 H80 120.0 . . ? C79 C80 H80 120.0 . . ? C80 C81 C82 120.1(5) . . ? C80 C81 H81 120.0 . . ? C82 C81 H81 120.0 . . ? C77 C82 C81 120.0(5) . . ? C77 C82 H82 120.0 . . ? C81 C82 H82 120.0 . . ? C88 C83 C84 118.9(5) . . ? C88 C83 P3 118.1(4) . . ? C84 C83 P3 123.0(4) . . ? C85 C84 C83 120.8(5) . . ? C85 C84 H84 119.6 . . ? C83 C84 H84 119.6 . . ? C84 C85 C86 119.3(5) . . ? C84 C85 H85 120.4 . . ? C86 C85 H85 120.4 . . ? C87 C86 C85 120.4(5) . . ? C87 C86 H86 119.8 . . ? C85 C86 H86 119.8 . . ? C86 C87 C88 119.5(5) . . ? C86 C87 H87 120.2 . . ? C88 C87 H87 120.2 . . ? C83 C88 C87 121.0(5) . . ? C83 C88 H88 119.5 . . ? C87 C88 H88 119.5 . . ? C90 C89 C94 118.2(5) . . ? C90 C89 P3 124.0(4) . . ? C94 C89 P3 117.7(4) . . ? C89 C90 C91 120.8(5) . . ? C89 C90 H90 119.6 . . ? C91 C90 H90 119.6 . . ? C90 C91 C92 121.1(5) . . ? C90 C91 H91 119.5 . . ? C92 C91 H91 119.5 . . ? C93 C92 C91 117.4(5) . . ? C93 C92 P7 123.6(4) . . ? C91 C92 P7 118.9(4) . . ? C92 C93 C94 121.5(5) . . ? C92 C93 H93 119.2 . . ? C94 C93 H93 119.2 . . ? C93 C94 C89 120.9(5) . . ? C93 C94 H94 119.5 . . ? C89 C94 H94 119.5 . . ? C96 C95 C100 119.1(5) . . ? C96 C95 P7 123.1(4) . . ? C100 C95 P7 117.7(3) . . ? C97 C96 C95 120.6(5) . . ? C97 C96 H96 119.7 . . ? C95 C96 H96 119.7 . . ? C96 C97 C98 119.5(5) . . ? C96 C97 H97 120.3 . . ? C98 C97 H97 120.3 . . ? C99 C98 C97 120.3(5) . . ? C99 C98 H98 119.9 . . ? C97 C98 H98 119.9 . . ? C98 C99 C100 120.2(5) . . ? C98 C99 H99 119.9 . . ? C100 C99 H99 119.9 . . ? C99 C100 C95 120.4(5) . . ? C99 C100 H100 119.8 . . ? C95 C100 H100 119.8 . . ? C106 C101 C102 119.9(5) . . ? C106 C101 P7 119.9(4) . . ? C102 C101 P7 120.3(4) . . ? C101 C102 C103 119.7(5) . . ? C101 C102 H102 120.2 . . ? C103 C102 H102 120.2 . . ? C104 C103 C102 120.2(5) . . ? C104 C103 H103 119.9 . . ? C102 C103 H103 119.9 . . ? C103 C104 C105 119.7(5) . . ? C103 C104 H104 120.1 . . ? C105 C104 H104 120.1 . . ? C106 C105 C104 120.1(6) . . ? C106 C105 H105 120.0 . . ? C104 C105 H105 120.0 . . ? C101 C106 C105 120.4(5) . . ? C101 C106 H106 119.8 . . ? C105 C106 H106 119.8 . . ? C108 C107 C112 119.5(5) . . ? C108 C107 P8 118.1(4) . . ? C112 C107 P8 122.3(4) . . ? C107 C108 C109 120.6(5) . . ? C107 C108 H108 119.7 . . ? C109 C108 H108 119.7 . . ? C108 C109 C110 118.9(6) . . ? C108 C109 H109 120.6 . . ? C110 C109 H109 120.6 . . ? C111 C110 C109 121.0(5) . . ? C111 C110 H110 119.5 . . ? C109 C110 H110 119.5 . . ? C110 C111 C112 119.8(5) . . ? C110 C111 H111 120.1 . . ? C112 C111 H111 120.1 . . ? C107 C112 C111 120.1(5) . . ? C107 C112 H112 119.9 . . ? C111 C112 H112 119.9 . . ? C118 C113 C114 119.1(4) . . ? C118 C113 P8 122.2(4) . . ? C114 C113 P8 118.6(4) . . ? C115 C114 C113 120.4(5) . . ? C115 C114 H114 119.8 . . ? C113 C114 H114 119.8 . . ? C116 C115 C114 119.0(5) . . ? C116 C115 H115 120.5 . . ? C114 C115 H115 120.5 . . ? C115 C116 C117 122.0(5) . . ? C115 C116 H116 119.0 . . ? C117 C116 H116 119.0 . . ? C116 C117 C118 118.4(5) . . ? C116 C117 H117 120.8 . . ? C118 C117 H117 120.8 . . ? C113 C118 C117 121.2(5) . . ? C113 C118 H118 119.4 . . ? C117 C118 H118 119.4 . . ? C120 C119 C124 119.5(4) . . ? C120 C119 P8 122.6(3) . . ? C124 C119 P8 117.9(3) . . ? C121 C120 C119 120.6(4) . . ? C121 C120 H120 119.7 . . ? C119 C120 H120 119.7 . . ? C120 C121 C122 120.8(4) . . ? C120 C121 H121 119.6 . . ? C122 C121 H121 119.6 . . ? C121 C122 C123 118.7(4) . . ? C121 C122 P4 123.9(3) . . ? C123 C122 P4 117.4(3) . . ? C124 C123 C122 120.6(4) . . ? C124 C123 H123 119.7 . . ? C122 C123 H123 119.7 . . ? C123 C124 C119 119.9(4) . . ? C123 C124 H124 120.1 . . ? C119 C124 H124 120.1 . . ? C126 C125 C130 119.3(4) . . ? C126 C125 P4 122.5(3) . . ? C130 C125 P4 118.0(4) . . ? C125 C126 C127 120.0(5) . . ? C125 C126 H126 120.0 . . ? C127 C126 H126 120.0 . . ? C128 C127 C126 120.0(5) . . ? C128 C127 H127 120.0 . . ? C126 C127 H127 120.0 . . ? C127 C128 C129 121.1(5) . . ? C127 C128 H128 119.5 . . ? C129 C128 H128 119.5 . . ? C130 C129 C128 119.2(5) . . ? C130 C129 H129 120.4 . . ? C128 C129 H129 120.4 . . ? C129 C130 C125 120.4(5) . . ? C129 C130 H130 119.8 . . ? C125 C130 H130 119.8 . . ? C132 C131 C136 118.7(4) . . ? C132 C131 P4 122.1(4) . . ? C136 C131 P4 119.1(4) . . ? C133 C132 C131 120.3(5) . . ? C133 C132 H132 119.8 . . ? C131 C132 H132 119.8 . . ? C134 C133 C132 121.0(5) . . ? C134 C133 H133 119.5 . . ? C132 C133 H133 119.5 . . ? C133 C134 C135 118.9(5) . . ? C133 C134 H134 120.5 . . ? C135 C134 H134 120.5 . . ? C136 C135 C134 121.1(5) . . ? C136 C135 H135 119.5 . . ? C134 C135 H135 119.5 . . ? C135 C136 C131 119.8(5) . . ? C135 C136 H136 120.1 . . ? C131 C136 H136 120.1 . . ? C138 C137 H13A 109.5 . . ? C138 C137 H13B 109.5 . . ? H13A C137 H13B 109.5 . . ? C138 C137 H13C 109.5 . . ? H13A C137 H13C 109.5 . . ? H13B C137 H13C 109.5 . . ? O3 C138 C137 106.2(9) . . ? O3 C138 H13D 110.5 . . ? C137 C138 H13D 110.5 . . ? O3 C138 H13E 110.5 . . ? C137 C138 H13E 110.5 . . ? H13D C138 H13E 108.7 . . ? C140 C139 O3 105.6(9) . . ? C140 C139 H13F 110.6 . . ? O3 C139 H13F 110.6 . . ? C140 C139 H13G 110.6 . . ? O3 C139 H13G 110.6 . . ? H13F C139 H13G 108.8 . . ? C139 C140 H14A 109.5 . . ? C139 C140 H14B 109.5 . . ? H14A C140 H14B 109.5 . . ? C139 C140 H14C 109.5 . . ? H14A C140 H14C 109.5 . . ? H14B C140 H14C 109.5 . . ? C142 C141 H14D 109.5 . . ? C142 C141 H14E 109.5 . . ? H14D C141 H14E 109.5 . . ? C142 C141 H14F 109.5 . . ? H14D C141 H14F 109.5 . . ? H14E C141 H14F 109.5 . . ? O4 C142 C141 107.9(8) . . ? O4 C142 H14G 110.1 . . ? C141 C142 H14G 110.1 . . ? O4 C142 H14H 110.1 . . ? C141 C142 H14H 110.1 . . ? H14G C142 H14H 108.4 . . ? C144 C143 O4 113.5(9) . . ? C144 C143 H14I 108.9 . . ? O4 C143 H14I 108.9 . . ? C144 C143 H14J 108.9 . . ? O4 C143 H14J 108.9 . . ? H14I C143 H14J 107.7 . . ? C143 C144 H14K 109.5 . . ? C143 C144 H14L 109.5 . . ? H14K C144 H14L 109.5 . . ? C143 C144 H14M 109.5 . . ? H14K C144 H14M 109.5 . . ? H14L C144 H14M 109.5 . . ? C146 C145 H14N 109.5 . . ? C146 C145 H14O 109.5 . . ? H14N C145 H14O 109.5 . . ? C146 C145 H14P 109.5 . . ? H14N C145 H14P 109.5 . . ? H14O C145 H14P 109.5 . . ? O5 C146 C145 108.7(6) . . ? O5 C146 H14Q 110.0 . . ? C145 C146 H14Q 110.0 . . ? O5 C146 H14R 110.0 . . ? C145 C146 H14R 110.0 . . ? H14Q C146 H14R 108.3 . . ? O5 C147 C148 108.1(6) . . ? O5 C147 H14S 110.1 . . ? C148 C147 H14S 110.1 . . ? O5 C147 H14T 110.1 . . ? C148 C147 H14T 110.1 . . ? H14S C147 H14T 108.4 . . ? C147 C148 H14U 109.5 . . ? C147 C148 H14V 109.5 . . ? H14U C148 H14V 109.5 . . ? C147 C148 H14W 109.5 . . ? H14U C148 H14W 109.5 . . ? H14V C148 H14W 109.5 . . ? C150 C149 H14X 109.5 . . ? C150 C149 H14Y 109.5 . . ? H14X C149 H14Y 109.5 . . ? C150 C149 H14Z 109.5 . . ? H14X C149 H14Z 109.5 . . ? H14Y C149 H14Z 109.5 . . ? N1 C150 C149 179.4(10) . . ? N2 C151 C152 179.6(14) . . ? C151 C152 H15A 109.5 . . ? C151 C152 H15B 109.5 . . ? H15A C152 H15B 109.5 . . ? C151 C152 H15C 109.5 . . ? H15A C152 H15C 109.5 . . ? H15B C152 H15C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 30.05 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.099 _refine_diff_density_min -2.447 _refine_diff_density_rms 0.191 # start Validation Reply Form _vrf_PUBL220_GLOBAL ; PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.50 Ratio RESPONSE: Some of the phenyl rings were slightly dynamically disordered by rotation of the ring. Because of this the Ueq(max)/Ueq(min) ratio remained relatively large. No satisfactory disorder model could be found to improve this ratio. ; # end Validation Reply Form #===END data_5 _database_code_depnum_ccdc_archive 'CCDC 794075' #TrackingRef '- all_rev.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C152 H106 Au8 O2 P8, 3(C H2 Cl2), 2(F6 P)' _chemical_formula_sum 'C155 H112 Au8 Cl6 F12 O2 P10' _chemical_formula_weight 4332.58 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' Cl Cl 0.1484 0.1585 '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 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 20.8064(4) _cell_length_b 20.5555(5) _cell_length_c 36.4529(9) _cell_angle_alpha 90.00 _cell_angle_beta 91.8480(10) _cell_angle_gamma 90.00 _cell_volume 15582.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9831 _cell_measurement_theta_min 2.60 _cell_measurement_theta_max 29.58 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.847 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8200 _exptl_absorpt_coefficient_mu 7.770 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1793 _exptl_absorpt_correction_T_max 0.3417 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _publ_section_exptl_refinement ; The solvent of crystallization was partially lost and therefore all CH~2~Cl~2~ molecules were refined with total occupancies 0.5. Furthermore, one of the chlorine atoms in one of the CH~2~Cl~2~ molecules was disordered over two sites with occupancies 0.25. The chlorine carbon-distances were restrained in all solvent molecules. Also, all heavy atoms of the solvent molecules were restrained so that their U~ij~ components approximate to isotropic behavior. The hydrogen atoms were positioned geometrically and were also constrained to ride on their parent atoms, with C---H = 0.95-0.99 \%A, and U~iso~ = 1.2 U~eq~(parent atom). The highest peak is located 0.64 \%A from atom C81 and the deepest hole is located 0.90 \%A from atom C34. ; _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 'curved graphite crystal' _diffrn_measurement_device_type 'Bruker KAPPA APEX II DUO CCD' _diffrn_measurement_device '62mm x 62mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 16 # 8 for binned mode _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 82208 _diffrn_reflns_av_R_equivalents 0.0433 _diffrn_reflns_av_sigmaI/netI 0.0491 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -49 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 29.62 _reflns_number_total 21720 _reflns_number_gt 16650 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker AXS, 2010)' _computing_cell_refinement 'SAINT (Bruker AXS, 2009)' _computing_data_reduction 'SAINT (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond v.3.2e (Brandenburg, 2010)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0328P)^2^+194.1387P] 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 21720 _refine_ls_number_parameters 921 _refine_ls_number_restraints 42 _refine_ls_R_factor_all 0.0663 _refine_ls_R_factor_gt 0.0429 _refine_ls_wR_factor_ref 0.0955 _refine_ls_wR_factor_gt 0.0884 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_restrained_S_all 1.073 _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 0.548832(10) 0.606654(10) 0.392063(6) 0.01665(5) Uani 1 1 d . . . Au2 Au 0.395451(11) 0.491975(11) 0.397321(7) 0.01852(5) Uani 1 1 d . . . Au3 Au 0.415230(11) 0.627649(11) 0.386449(7) 0.02008(6) Uani 1 1 d . . . Au4 Au 0.528240(11) 0.474882(10) 0.404456(7) 0.01847(5) Uani 1 1 d . . . P1 P 0.63687(7) 0.65678(7) 0.37017(4) 0.0178(3) Uani 1 1 d . . . P2 P 0.32138(8) 0.42224(7) 0.37238(4) 0.0189(3) Uani 1 1 d . . . P3 P 0.35882(8) 0.70957(8) 0.35980(5) 0.0238(3) Uani 1 1 d . . . P4 P 0.59262(7) 0.39484(7) 0.38427(4) 0.0180(3) Uani 1 1 d . . . P5 P 0.99829(9) 0.54870(9) 0.14851(6) 0.0322(4) Uani 1 1 d . . . F1 F 1.0630(2) 0.5734(2) 0.13109(17) 0.0595(15) Uani 1 1 d . . . F2 F 0.9354(3) 0.5240(3) 0.1671(2) 0.080(2) Uani 1 1 d . . . F3 F 0.9647(3) 0.6149(3) 0.1375(2) 0.089(2) Uani 1 1 d . . . F4 F 1.0194(3) 0.5846(3) 0.18594(16) 0.0763(18) Uani 1 1 d . . . F5 F 1.0343(3) 0.4853(3) 0.1632(2) 0.0749(19) Uani 1 1 d . . . F6 F 0.9794(5) 0.5129(5) 0.1127(2) 0.143(4) Uani 1 1 d . . . O1 O 0.4289(2) 0.5452(3) 0.47741(14) 0.0354(12) Uani 1 1 d . . . C1 C 0.6241(3) 0.7388(3) 0.35270(18) 0.0226(13) Uani 1 1 d . . . C2 C 0.6527(4) 0.7627(4) 0.3218(2) 0.0386(18) Uani 1 1 d . . . H2 H 0.6802 0.7356 0.3081 0.046 Uiso 1 1 calc R . . C3 C 0.6412(4) 0.8264(4) 0.3107(3) 0.049(2) Uani 1 1 d . . . H3 H 0.6610 0.8431 0.2895 0.058 Uiso 1 1 calc R . . C4 C 0.6007(4) 0.8657(4) 0.3307(3) 0.044(2) Uani 1 1 d . . . H4 H 0.5930 0.9093 0.3231 0.052 Uiso 1 1 calc R . . C5 C 0.5720(3) 0.8426(3) 0.3609(2) 0.0338(16) Uani 1 1 d . . . H5 H 0.5443 0.8699 0.3743 0.041 Uiso 1 1 calc R . . C6 C 0.5831(3) 0.7784(3) 0.3724(2) 0.0290(15) Uani 1 1 d . . . H6 H 0.5629 0.7620 0.3935 0.035 Uiso 1 1 calc R . . C7 C 0.7009(3) 0.6594(3) 0.40542(16) 0.0182(12) Uani 1 1 d . . . C8 C 0.6869(3) 0.6436(4) 0.44098(19) 0.0339(17) Uani 1 1 d . . . H8 H 0.6439 0.6344 0.4471 0.041 Uiso 1 1 calc R . . C9 C 0.7357(4) 0.6411(4) 0.4680(2) 0.042(2) Uani 1 1 d . . . H9 H 0.7260 0.6310 0.4926 0.051 Uiso 1 1 calc R . . C10 C 0.7986(4) 0.6534(4) 0.4587(2) 0.0391(19) Uani 1 1 d . . . H10 H 0.8322 0.6506 0.4769 0.047 Uiso 1 1 calc R . . C11 C 0.8125(3) 0.6695(3) 0.42328(19) 0.0281(15) Uani 1 1 d . . . H11 H 0.8556 0.6784 0.4172 0.034 Uiso 1 1 calc R . . C12 C 0.7644(3) 0.6730(3) 0.39659(18) 0.0230(13) Uani 1 1 d . . . H12 H 0.7743 0.6846 0.3722 0.028 Uiso 1 1 calc R . . C13 C 0.6755(3) 0.6176(3) 0.33443(18) 0.0260(14) Uani 1 1 d . . . C14 C 0.7079(3) 0.5922(3) 0.31178(17) 0.0225(13) Uani 1 1 d . . . C15 C 0.7489(3) 0.5631(3) 0.28572(17) 0.0195(12) Uani 1 1 d . . . C16 C 0.8156(3) 0.5627(3) 0.29187(18) 0.0235(13) Uani 1 1 d . . . H16 H 0.8335 0.5817 0.3136 0.028 Uiso 1 1 calc R . . C17 C 0.8554(3) 0.5352(3) 0.26695(19) 0.0268(14) Uani 1 1 d . . . H17 H 0.9007 0.5357 0.2714 0.032 Uiso 1 1 calc R . . C18 C 0.8300(3) 0.5067(3) 0.23541(19) 0.0258(14) Uani 1 1 d . . . H18 H 0.8576 0.4866 0.2185 0.031 Uiso 1 1 calc R . . C19 C 0.7626(3) 0.5074(3) 0.22833(17) 0.0206(12) Uani 1 1 d . . . C20 C 0.7229(3) 0.5351(3) 0.25343(17) 0.0218(13) Uani 1 1 d . . . H20 H 0.6777 0.5352 0.2489 0.026 Uiso 1 1 calc R . . C21 C 0.2639(3) 0.4787(3) 0.30489(18) 0.0233(13) Uani 1 1 d . . . C22 C 0.2866(3) 0.4546(3) 0.33196(18) 0.0231(13) Uani 1 1 d . . . C23 C 0.2527(3) 0.4038(3) 0.39947(17) 0.0217(13) Uani 1 1 d . . . C24 C 0.2051(3) 0.4507(3) 0.4033(2) 0.0309(15) Uani 1 1 d . . . H24 H 0.2077 0.4907 0.3904 0.037 Uiso 1 1 calc R . . C25 C 0.1538(4) 0.4395(4) 0.4259(2) 0.0382(18) Uani 1 1 d . . . H25 H 0.1218 0.4719 0.4286 0.046 Uiso 1 1 calc R . . C26 C 0.1494(4) 0.3812(4) 0.4444(2) 0.0355(17) Uani 1 1 d . . . H26 H 0.1139 0.3731 0.4595 0.043 Uiso 1 1 calc R . . C27 C 0.1965(4) 0.3349(3) 0.44085(19) 0.0311(15) Uani 1 1 d . . . H27 H 0.1937 0.2952 0.4540 0.037 Uiso 1 1 calc R . . C28 C 0.2476(3) 0.3453(3) 0.41858(18) 0.0243(13) Uani 1 1 d . . . H28 H 0.2794 0.3125 0.4162 0.029 Uiso 1 1 calc R . . C29 C 0.3530(3) 0.3447(3) 0.35783(18) 0.0238(13) Uani 1 1 d . . . C30 C 0.3238(3) 0.3094(3) 0.32900(19) 0.0299(15) Uani 1 1 d . . . H30 H 0.2875 0.3268 0.3159 0.036 Uiso 1 1 calc R . . C31 C 0.3479(4) 0.2497(3) 0.3198(2) 0.0368(17) Uani 1 1 d . . . H31 H 0.3281 0.2262 0.3001 0.044 Uiso 1 1 calc R . . C32 C 0.3995(4) 0.2234(3) 0.3383(2) 0.0364(18) Uani 1 1 d . . . H32 H 0.4149 0.1816 0.3317 0.044 Uiso 1 1 calc R . . C33 C 0.4294(3) 0.2572(3) 0.3667(2) 0.0332(16) Uani 1 1 d . . . H33 H 0.4657 0.2389 0.3794 0.040 Uiso 1 1 calc R . . C34 C 0.4065(3) 0.3182(3) 0.3766(2) 0.0271(14) Uani 1 1 d . . . H34 H 0.4271 0.3418 0.3961 0.032 Uiso 1 1 calc R . . C35 C 0.2807(3) 0.6895(3) 0.34048(19) 0.0245(13) Uani 1 1 d . . . C36 C 0.2493(3) 0.6355(3) 0.3544(2) 0.0313(16) Uani 1 1 d . . . H36 H 0.2691 0.6106 0.3736 0.038 Uiso 1 1 calc R . . C37 C 0.1891(3) 0.6183(3) 0.3402(2) 0.0364(18) Uani 1 1 d . . . H37 H 0.1674 0.5818 0.3500 0.044 Uiso 1 1 calc R . . C38 C 0.1607(3) 0.6537(3) 0.3122(2) 0.0357(18) Uani 1 1 d . . . H38 H 0.1197 0.6412 0.3023 0.043 Uiso 1 1 calc R . . C39 C 0.1916(4) 0.7075(4) 0.2983(2) 0.0373(18) Uani 1 1 d . . . H39 H 0.1717 0.7319 0.2790 0.045 Uiso 1 1 calc R . . C40 C 0.2508(3) 0.7256(4) 0.3123(2) 0.0335(16) Uani 1 1 d . . . H40 H 0.2716 0.7628 0.3028 0.040 Uiso 1 1 calc R . . C41 C 0.3494(3) 0.7736(3) 0.39348(19) 0.0262(14) Uani 1 1 d . . . C42 C 0.2937(4) 0.7784(4) 0.4136(2) 0.0339(16) Uani 1 1 d . . . H42 H 0.2584 0.7501 0.4086 0.041 Uiso 1 1 calc R . . C43 C 0.2904(4) 0.8248(4) 0.4407(2) 0.0436(19) Uani 1 1 d . . . H43 H 0.2526 0.8280 0.4546 0.052 Uiso 1 1 calc R . . C44 C 0.3402(4) 0.8662(4) 0.4482(2) 0.045(2) Uani 1 1 d . . . H44 H 0.3364 0.8984 0.4667 0.054 Uiso 1 1 calc R . . C45 C 0.3959(4) 0.8616(4) 0.4290(3) 0.048(2) Uani 1 1 d . . . H45 H 0.4312 0.8894 0.4349 0.058 Uiso 1 1 calc R . . C46 C 0.4003(4) 0.8159(4) 0.4008(3) 0.044(2) Uani 1 1 d . . . H46 H 0.4378 0.8138 0.3867 0.053 Uiso 1 1 calc R . . C47 C 0.3982(3) 0.7497(3) 0.3246(2) 0.0312(16) Uani 1 1 d . . . C48 C 0.4284(3) 0.7777(3) 0.3015(2) 0.0287(15) Uani 1 1 d . . . C49 C 0.4639(3) 0.8120(3) 0.2754(2) 0.0281(14) Uani 1 1 d . . . C50 C 0.4645(3) 0.8802(3) 0.2751(2) 0.0319(16) Uani 1 1 d . . . H50 H 0.4402 0.9037 0.2924 0.038 Uiso 1 1 calc R . . C51 C 0.5000 0.9135(5) 0.2500 0.039(3) Uani 1 2 d S . . H51 H 0.5000 0.9597 0.2500 0.047 Uiso 1 2 calc SR . . C52 C 0.5000 0.7780(5) 0.2500 0.032(2) Uani 1 2 d S . . H52 H 0.5000 0.7318 0.2500 0.038 Uiso 1 2 calc SR . . C53 C 0.5000 0.2051(4) 0.2500 0.0240(19) Uani 1 2 d S . . H53 H 0.5000 0.1589 0.2500 0.029 Uiso 1 2 calc SR . . C54 C 0.5197(3) 0.2385(3) 0.28122(17) 0.0204(12) Uani 1 1 d . . . H54 H 0.5327 0.2151 0.3027 0.024 Uiso 1 1 calc R . . C55 C 0.5209(3) 0.3068(3) 0.28157(17) 0.0188(12) Uani 1 1 d . . . C56 C 0.5000 0.3411(4) 0.2500 0.0187(17) Uani 1 2 d S . . H56 H 0.5000 0.3873 0.2500 0.022 Uiso 1 2 calc SR . . C57 C 0.5446(3) 0.3394(3) 0.31411(17) 0.0197(12) Uani 1 1 d . . . C58 C 0.5654(3) 0.3624(3) 0.34198(17) 0.0207(12) Uani 1 1 d . . . C59 C 0.6020(3) 0.3239(3) 0.41374(17) 0.0196(12) Uani 1 1 d . . . C60 C 0.6109(3) 0.2617(3) 0.39977(19) 0.0260(14) Uani 1 1 d . . . H60 H 0.6103 0.2549 0.3740 0.031 Uiso 1 1 calc R . . C61 C 0.6206(4) 0.2096(4) 0.4235(2) 0.0380(18) Uani 1 1 d . . . H61 H 0.6251 0.1669 0.4140 0.046 Uiso 1 1 calc R . . C62 C 0.6237(4) 0.2201(4) 0.4611(2) 0.0402(19) Uani 1 1 d . . . H62 H 0.6316 0.1846 0.4773 0.048 Uiso 1 1 calc R . . C63 C 0.6154(4) 0.2820(4) 0.47499(19) 0.0350(17) Uani 1 1 d . . . H63 H 0.6180 0.2890 0.5008 0.042 Uiso 1 1 calc R . . C64 C 0.6033(3) 0.3337(3) 0.45163(18) 0.0265(14) Uani 1 1 d . . . H64 H 0.5959 0.3759 0.4613 0.032 Uiso 1 1 calc R . . C65 C 0.6737(3) 0.4225(3) 0.37608(18) 0.0219(13) Uani 1 1 d . . . C66 C 0.7115(3) 0.3929(4) 0.3501(2) 0.0330(16) Uani 1 1 d . . . H66 H 0.6943 0.3590 0.3351 0.040 Uiso 1 1 calc R . . C67 C 0.7744(4) 0.4134(4) 0.3464(2) 0.043(2) Uani 1 1 d . . . H67 H 0.8003 0.3929 0.3288 0.051 Uiso 1 1 calc R . . C68 C 0.8000(3) 0.4625(4) 0.3676(3) 0.043(2) Uani 1 1 d . . . H68 H 0.8429 0.4767 0.3643 0.052 Uiso 1 1 calc R . . C69 C 0.7625(4) 0.4915(3) 0.3938(3) 0.043(2) Uani 1 1 d . . . H69 H 0.7803 0.5246 0.4093 0.052 Uiso 1 1 calc R . . C70 C 0.6993(3) 0.4722(3) 0.3977(2) 0.0297(15) Uani 1 1 d . . . H70 H 0.6734 0.4932 0.4151 0.036 Uiso 1 1 calc R . . C71 C 0.4691(3) 0.5577(3) 0.41732(18) 0.0187(12) Uani 1 1 d . . . C72 C 0.4649(3) 0.5727(3) 0.45666(17) 0.0192(12) Uani 1 1 d . . . C73 C 0.5082(3) 0.6241(3) 0.47382(18) 0.0244(13) Uani 1 1 d . . . C74 C 0.5056(4) 0.6890(3) 0.4629(2) 0.0325(16) Uani 1 1 d . . . H74 H 0.4787 0.7015 0.4426 0.039 Uiso 1 1 calc R . . C75 C 0.5420(5) 0.7351(4) 0.4816(3) 0.056(3) Uani 1 1 d . . . H75 H 0.5390 0.7796 0.4747 0.068 Uiso 1 1 calc R . . C76 C 0.5836(5) 0.7160(5) 0.5107(3) 0.064(3) Uani 1 1 d . . . H76 H 0.6095 0.7475 0.5233 0.077 Uiso 1 1 calc R . . C77 C 0.5866(5) 0.6531(5) 0.5207(2) 0.055(3) Uani 1 1 d . . . H77 H 0.6154 0.6404 0.5402 0.066 Uiso 1 1 calc R . . C78 C 0.5482(3) 0.6059(4) 0.50315(19) 0.0355(17) Uani 1 1 d . . . H78 H 0.5495 0.5620 0.5112 0.043 Uiso 1 1 calc R . . C79 C 0.5185(7) 0.5298(5) 0.3007(3) 0.031(3) Uani 0.50 1 d PDU . . H79A H 0.5450 0.5146 0.2803 0.037 Uiso 0.50 1 calc PR . . H79B H 0.5416 0.5205 0.3243 0.037 Uiso 0.50 1 calc PR . . Cl1 Cl 0.4425(3) 0.4931(3) 0.2989(2) 0.090(2) Uani 0.50 1 d PD . . Cl2 Cl 0.5010(5) 0.6132(3) 0.29638(18) 0.117(3) Uani 0.50 1 d PD . . C80 C 0.0499(9) 0.5409(6) 0.0444(4) 0.051(5) Uani 0.50 1 d PDU . . H80A H 0.0783 0.5466 0.0665 0.062 Uiso 0.50 1 calc PR . . H80B H 0.0155 0.5098 0.0503 0.062 Uiso 0.50 1 calc PR . . Cl3 Cl 0.0183(4) 0.6110(4) 0.0322(3) 0.120(3) Uani 0.50 1 d PD . . Cl4 Cl 0.0906(5) 0.5135(5) 0.0111(4) 0.174(5) Uani 0.50 1 d PD . . C81 C 0.2520(8) 0.0287(7) 0.0209(5) 0.138(13) Uani 0.50 1 d PDU . . H81A H 0.2904 0.0058 0.0380 0.166 Uiso 0.25 1 d P A 1 H81B H 0.2709 0.0335 -0.0021 0.166 Uiso 0.25 1 d P B 1 H81C H 0.3030 0.0243 0.0205 0.166 Uiso 0.25 1 d P C 2 H81D H 0.2421 -0.0085 0.0392 0.166 Uiso 0.25 1 d P D 2 Cl5 Cl 0.2365(5) 0.0984(4) 0.0411(2) 0.125(3) Uani 0.50 1 d PD E 2 Cl6 Cl 0.1875(7) -0.0176(6) 0.0231(4) 0.134(8) Uani 0.25 1 d PDU E 1 Cl6B Cl 0.2153(9) 0.0225(6) -0.0191(4) 0.120(6) Uani 0.25 1 d PDU E 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01538(10) 0.01606(10) 0.01850(11) -0.00200(8) 0.00048(8) 0.00136(8) Au2 0.01659(11) 0.01598(10) 0.02283(12) -0.00140(9) -0.00176(9) 0.00008(8) Au3 0.01527(11) 0.01822(11) 0.02667(13) 0.00308(9) -0.00068(9) 0.00289(8) Au4 0.01736(11) 0.01505(10) 0.02279(12) -0.00335(9) -0.00265(9) 0.00378(8) P1 0.0164(7) 0.0206(7) 0.0164(8) -0.0028(6) 0.0009(6) 0.0010(6) P2 0.0211(8) 0.0160(7) 0.0194(8) 0.0011(6) -0.0018(6) -0.0009(6) P3 0.0152(7) 0.0240(8) 0.0323(10) 0.0072(7) -0.0002(6) 0.0027(6) P4 0.0167(7) 0.0156(7) 0.0215(8) -0.0023(6) -0.0021(6) 0.0029(5) P5 0.0230(9) 0.0339(10) 0.0394(11) 0.0082(8) -0.0022(8) -0.0036(7) F1 0.049(3) 0.041(3) 0.090(4) -0.010(3) 0.030(3) -0.012(2) F2 0.039(3) 0.062(4) 0.142(6) 0.048(4) 0.031(3) 0.009(3) F3 0.038(3) 0.085(4) 0.143(6) 0.078(4) 0.005(3) 0.013(3) F4 0.106(5) 0.073(4) 0.049(4) -0.001(3) -0.005(3) -0.006(4) F5 0.057(3) 0.046(3) 0.123(6) 0.023(3) 0.027(4) 0.019(3) F6 0.190(9) 0.178(9) 0.060(5) -0.018(5) -0.020(5) -0.133(8) O1 0.035(3) 0.042(3) 0.030(3) -0.003(2) 0.011(2) -0.013(2) C1 0.018(3) 0.023(3) 0.026(3) 0.004(3) -0.004(2) -0.003(2) C2 0.034(4) 0.037(4) 0.045(5) 0.016(4) 0.007(3) 0.000(3) C3 0.033(4) 0.056(5) 0.057(6) 0.032(4) 0.013(4) 0.000(4) C4 0.027(4) 0.030(4) 0.074(6) 0.015(4) 0.001(4) -0.003(3) C5 0.029(4) 0.026(3) 0.046(5) 0.004(3) -0.001(3) 0.000(3) C6 0.030(4) 0.028(3) 0.029(4) 0.000(3) -0.002(3) 0.003(3) C7 0.019(3) 0.020(3) 0.016(3) -0.002(2) -0.002(2) 0.001(2) C8 0.025(3) 0.054(5) 0.022(4) 0.004(3) 0.000(3) -0.011(3) C9 0.035(4) 0.071(6) 0.020(4) 0.013(4) -0.002(3) -0.019(4) C10 0.029(4) 0.052(5) 0.036(4) 0.016(4) -0.012(3) -0.018(3) C11 0.024(3) 0.035(4) 0.026(4) 0.005(3) -0.001(3) -0.013(3) C12 0.024(3) 0.025(3) 0.020(3) 0.001(2) -0.001(2) -0.007(2) C13 0.023(3) 0.036(4) 0.019(3) -0.005(3) -0.003(3) 0.001(3) C14 0.023(3) 0.024(3) 0.020(3) -0.005(2) -0.001(2) -0.002(2) C15 0.020(3) 0.021(3) 0.018(3) -0.002(2) 0.002(2) 0.000(2) C16 0.022(3) 0.028(3) 0.020(3) -0.004(3) -0.001(2) 0.000(2) C17 0.024(3) 0.028(3) 0.029(4) -0.004(3) -0.004(3) 0.004(3) C18 0.026(3) 0.027(3) 0.025(3) -0.008(3) 0.006(3) 0.007(3) C19 0.025(3) 0.019(3) 0.018(3) -0.004(2) 0.000(2) 0.003(2) C20 0.020(3) 0.023(3) 0.022(3) -0.005(2) -0.003(2) 0.001(2) C21 0.024(3) 0.020(3) 0.027(3) 0.001(3) 0.005(3) -0.002(2) C22 0.026(3) 0.022(3) 0.022(3) 0.000(2) 0.000(3) -0.005(2) C23 0.025(3) 0.024(3) 0.016(3) -0.005(2) -0.005(2) -0.002(2) C24 0.034(4) 0.027(3) 0.031(4) 0.010(3) 0.005(3) 0.004(3) C25 0.032(4) 0.043(4) 0.040(5) 0.004(4) 0.011(3) 0.007(3) C26 0.034(4) 0.048(5) 0.025(4) 0.000(3) 0.004(3) -0.012(3) C27 0.040(4) 0.029(3) 0.024(4) 0.007(3) 0.000(3) -0.012(3) C28 0.030(3) 0.021(3) 0.021(3) 0.001(2) 0.000(3) -0.004(3) C29 0.028(3) 0.015(3) 0.028(4) 0.004(2) 0.003(3) 0.000(2) C30 0.036(4) 0.027(3) 0.027(4) -0.003(3) 0.000(3) -0.001(3) C31 0.055(5) 0.022(3) 0.034(4) -0.005(3) 0.013(4) -0.005(3) C32 0.048(5) 0.018(3) 0.046(5) 0.002(3) 0.031(4) 0.001(3) C33 0.029(4) 0.025(3) 0.046(5) 0.012(3) 0.015(3) 0.006(3) C34 0.026(3) 0.024(3) 0.031(4) 0.004(3) 0.005(3) -0.001(3) C35 0.016(3) 0.025(3) 0.033(4) 0.005(3) 0.001(3) 0.005(2) C36 0.028(4) 0.023(3) 0.042(4) 0.004(3) -0.007(3) 0.004(3) C37 0.026(4) 0.025(3) 0.058(5) 0.006(3) -0.007(3) -0.001(3) C38 0.026(4) 0.029(4) 0.051(5) -0.014(3) -0.013(3) 0.009(3) C39 0.034(4) 0.048(5) 0.029(4) 0.002(3) -0.009(3) 0.013(3) C40 0.026(3) 0.036(4) 0.039(4) 0.015(3) -0.001(3) 0.002(3) C41 0.024(3) 0.022(3) 0.032(4) 0.006(3) -0.004(3) 0.005(2) C42 0.032(4) 0.037(4) 0.033(4) 0.004(3) 0.006(3) -0.004(3) C43 0.040(4) 0.054(5) 0.037(5) -0.001(4) 0.009(4) 0.006(4) C44 0.059(6) 0.038(4) 0.036(5) -0.002(4) -0.013(4) 0.009(4) C45 0.042(5) 0.039(4) 0.064(6) -0.009(4) -0.014(4) -0.002(4) C46 0.025(4) 0.031(4) 0.076(6) -0.011(4) -0.008(4) 0.002(3) C47 0.025(3) 0.025(3) 0.044(4) 0.009(3) 0.004(3) 0.007(3) C48 0.023(3) 0.027(3) 0.036(4) 0.000(3) 0.000(3) 0.006(3) C49 0.022(3) 0.030(3) 0.033(4) 0.004(3) 0.007(3) 0.000(3) C50 0.032(4) 0.027(3) 0.037(4) 0.000(3) 0.011(3) 0.005(3) C51 0.045(6) 0.020(5) 0.053(7) 0.000 0.012(5) 0.000 C52 0.030(5) 0.025(5) 0.041(6) 0.000 0.012(4) 0.000 C53 0.019(4) 0.018(4) 0.035(5) 0.000 0.001(4) 0.000 C54 0.016(3) 0.025(3) 0.021(3) 0.002(2) 0.000(2) 0.003(2) C55 0.013(3) 0.024(3) 0.019(3) 0.004(2) 0.000(2) -0.002(2) C56 0.016(4) 0.015(4) 0.025(5) 0.000 -0.002(3) 0.000 C57 0.019(3) 0.017(3) 0.023(3) 0.000(2) 0.006(2) 0.002(2) C58 0.019(3) 0.020(3) 0.022(3) 0.000(2) -0.001(2) 0.004(2) C59 0.014(3) 0.020(3) 0.024(3) 0.003(2) -0.001(2) 0.007(2) C60 0.035(4) 0.020(3) 0.024(3) -0.001(3) 0.002(3) 0.005(3) C61 0.045(5) 0.029(4) 0.040(5) 0.009(3) 0.001(4) 0.010(3) C62 0.048(5) 0.039(4) 0.034(4) 0.016(3) 0.005(4) 0.012(4) C63 0.040(4) 0.049(5) 0.016(3) 0.005(3) 0.007(3) 0.007(3) C64 0.025(3) 0.035(4) 0.019(3) -0.003(3) 0.003(3) 0.004(3) C65 0.019(3) 0.015(3) 0.031(4) 0.008(2) -0.002(3) 0.000(2) C66 0.026(4) 0.034(4) 0.040(4) -0.002(3) 0.008(3) 0.002(3) C67 0.027(4) 0.054(5) 0.048(5) 0.012(4) 0.010(3) 0.000(3) C68 0.017(3) 0.037(4) 0.074(6) 0.027(4) -0.005(4) -0.005(3) C69 0.030(4) 0.018(3) 0.081(7) 0.007(4) -0.021(4) -0.002(3) C70 0.021(3) 0.023(3) 0.045(4) -0.002(3) -0.003(3) 0.004(2) C71 0.012(3) 0.015(3) 0.029(3) 0.000(2) -0.002(2) 0.004(2) C72 0.018(3) 0.016(3) 0.024(3) -0.002(2) 0.000(2) 0.002(2) C73 0.031(3) 0.021(3) 0.023(3) -0.005(2) 0.014(3) -0.006(2) C74 0.049(4) 0.023(3) 0.026(4) -0.006(3) 0.015(3) -0.005(3) C75 0.099(8) 0.028(4) 0.044(5) -0.011(4) 0.026(5) -0.027(4) C76 0.095(8) 0.064(6) 0.035(5) -0.019(5) 0.017(5) -0.048(6) C77 0.064(6) 0.085(7) 0.017(4) -0.009(4) 0.000(4) -0.037(5) C78 0.034(4) 0.052(5) 0.021(4) 0.004(3) 0.001(3) -0.014(3) C79 0.059(7) 0.027(6) 0.007(5) -0.006(4) 0.000(5) 0.000(5) Cl1 0.074(4) 0.104(5) 0.094(5) 0.032(4) 0.038(3) 0.046(4) Cl2 0.214(9) 0.082(5) 0.053(4) 0.008(3) -0.006(5) 0.047(5) C80 0.079(13) 0.042(10) 0.033(9) -0.002(7) 0.002(9) 0.010(9) Cl3 0.093(5) 0.139(7) 0.129(7) 0.018(6) 0.007(5) 0.002(5) Cl4 0.146(9) 0.122(8) 0.253(15) 0.089(9) -0.027(9) -0.015(7) C81 0.150(16) 0.132(15) 0.135(16) 0.015(10) 0.026(10) -0.007(10) Cl5 0.147(8) 0.129(7) 0.098(6) 0.013(5) 0.012(5) -0.006(6) Cl6 0.158(14) 0.178(16) 0.062(8) -0.037(9) -0.038(9) 0.122(13) Cl6B 0.144(14) 0.051(7) 0.167(16) 0.018(9) 0.031(12) -0.021(8) _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 C71 2.170(6) . yes Au1 P1 2.2688(16) . yes Au1 Au4 2.7815(3) . yes Au1 Au3 2.8140(3) . yes Au2 C71 2.153(6) . yes Au2 P2 2.2730(15) . yes Au2 Au4 2.7889(3) . yes Au2 Au3 2.8486(3) . yes Au3 C71 2.123(6) . yes Au3 P3 2.2546(16) . yes Au4 C71 2.161(6) . yes Au4 P4 2.2598(15) . yes P1 C13 1.749(7) . ? P1 C1 1.819(6) . ? P1 C7 1.822(6) . ? P2 C22 1.751(7) . ? P2 C23 1.803(7) . ? P2 C29 1.811(6) . ? P3 C47 1.750(8) . ? P3 C35 1.799(6) . ? P3 C41 1.815(7) . ? P4 C58 1.756(6) . ? P4 C65 1.814(6) . ? P4 C59 1.817(6) . ? P5 F6 1.538(7) . ? P5 F3 1.575(6) . ? P5 F2 1.576(5) . ? P5 F5 1.587(5) . ? P5 F1 1.591(5) . ? P5 F4 1.600(6) . ? O1 C72 1.220(8) . ? C1 C2 1.383(10) . ? C1 C6 1.394(9) . ? C2 C3 1.390(11) . ? C2 H2 0.9500 . ? C3 C4 1.392(12) . ? C3 H3 0.9500 . ? C4 C5 1.356(11) . ? C4 H4 0.9500 . ? C5 C6 1.400(9) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.376(9) . ? C7 C12 1.397(8) . ? C8 C9 1.392(10) . ? C8 H8 0.9500 . ? C9 C10 1.383(10) . ? C9 H9 0.9500 . ? C10 C11 1.374(10) . ? C10 H10 0.9500 . ? C11 C12 1.375(9) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.201(9) . ? C14 C15 1.429(9) . ? C15 C16 1.398(8) . ? C15 C20 1.403(8) . ? C16 C17 1.372(9) . ? C16 H16 0.9500 . ? C17 C18 1.380(9) . ? C17 H17 0.9500 . ? C18 C19 1.418(9) . ? C18 H18 0.9500 . ? C19 C20 1.375(9) . ? C19 C21 1.440(9) 2_655 ? C20 H20 0.9500 . ? C21 C22 1.189(9) . ? C21 C19 1.441(9) 2_655 ? C23 C24 1.394(9) . ? C23 C28 1.396(9) . ? C24 C25 1.387(10) . ? C24 H24 0.9500 . ? C25 C26 1.380(11) . ? C25 H25 0.9500 . ? C26 C27 1.375(11) . ? C26 H26 0.9500 . ? C27 C28 1.374(10) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 C34 1.398(9) . ? C29 C30 1.399(9) . ? C30 C31 1.372(10) . ? C30 H30 0.9500 . ? C31 C32 1.362(11) . ? C31 H31 0.9500 . ? C32 C33 1.377(11) . ? C32 H32 0.9500 . ? C33 C34 1.395(9) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C36 1.393(9) . ? C35 C40 1.397(9) . ? C36 C37 1.385(9) . ? C36 H36 0.9500 . ? C37 C38 1.373(10) . ? C37 H37 0.9500 . ? C38 C39 1.384(11) . ? C38 H38 0.9500 . ? C39 C40 1.368(10) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C41 C46 1.389(10) . ? C41 C42 1.395(10) . ? C42 C43 1.378(11) . ? C42 H42 0.9500 . ? C43 C44 1.360(12) . ? C43 H43 0.9500 . ? C44 C45 1.376(13) . ? C44 H44 0.9500 . ? C45 C46 1.399(12) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C48 1.213(10) . ? C48 C49 1.412(10) . ? C49 C52 1.398(8) . ? C49 C50 1.403(9) . ? C50 C51 1.377(9) . ? C50 H50 0.9500 . ? C51 C50 1.377(9) 2_655 ? C51 H51 0.9500 . ? C52 C49 1.398(8) 2_655 ? C52 H52 0.9500 . ? C53 C54 1.381(7) . ? C53 C54 1.381(7) 2_655 ? C53 H53 0.9500 . ? C54 C55 1.402(8) . ? C54 H54 0.9500 . ? C55 C56 1.407(7) . ? C55 C57 1.436(8) . ? C56 C55 1.407(7) 2_655 ? C56 H56 0.9500 . ? C57 C58 1.190(8) . ? C59 C60 1.392(8) . ? C59 C64 1.395(9) . ? C60 C61 1.386(9) . ? C60 H60 0.9500 . ? C61 C62 1.387(11) . ? C61 H61 0.9500 . ? C62 C63 1.383(11) . ? C62 H62 0.9500 . ? C63 C64 1.380(10) . ? C63 H63 0.9500 . ? C64 H64 0.9500 . ? C65 C70 1.386(9) . ? C65 C66 1.390(10) . ? C66 C67 1.386(10) . ? C66 H66 0.9500 . ? C67 C68 1.370(12) . ? C67 H67 0.9500 . ? C68 C69 1.387(13) . ? C68 H68 0.9500 . ? C69 C70 1.385(10) . ? C69 H69 0.9500 . ? C70 H70 0.9500 . ? C71 C72 1.472(9) . ? C72 C73 1.510(8) . ? C73 C78 1.385(10) . ? C73 C74 1.392(9) . ? C74 C75 1.379(11) . ? C74 H74 0.9500 . ? C75 C76 1.404(15) . ? C75 H75 0.9500 . ? C76 C77 1.346(14) . ? C76 H76 0.9500 . ? C77 C78 1.400(10) . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? C79 Cl1 1.752(14) . ? C79 Cl2 1.758(13) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 Cl4 1.604(9) . ? C80 Cl3 1.639(8) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 Cl6B 1.631(9) . ? C81 Cl5 1.646(9) . ? C81 Cl6 1.650(9) . ? C81 H81A 1.1013 . ? C81 H81B 0.9446 . ? C81 H81C 1.0653 . ? C81 H81D 1.0386 . ? Cl6 H81D 1.2753 . ? Cl6B H81B 1.3133 . ? 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 C71 Au1 P1 175.20(16) . . ? C71 Au1 Au4 49.89(15) . . ? P1 Au1 Au4 129.02(4) . . ? C71 Au1 Au3 48.34(15) . . ? P1 Au1 Au3 135.37(4) . . ? Au4 Au1 Au3 90.239(9) . . ? C71 Au2 P2 175.92(18) . . ? C71 Au2 Au4 49.84(15) . . ? P2 Au2 Au4 127.93(4) . . ? C71 Au2 Au3 47.79(15) . . ? P2 Au2 Au3 131.37(4) . . ? Au4 Au2 Au3 89.380(9) . . ? C71 Au3 P3 173.05(17) . . ? C71 Au3 Au1 49.76(16) . . ? P3 Au3 Au1 130.17(4) . . ? C71 Au3 Au2 48.68(15) . . ? P3 Au3 Au2 135.69(4) . . ? Au1 Au3 Au2 89.229(9) . . ? C71 Au4 P4 172.72(18) . . ? C71 Au4 Au1 50.18(16) . . ? P4 Au4 Au1 124.06(4) . . ? C71 Au4 Au2 49.60(15) . . ? P4 Au4 Au2 131.09(4) . . ? Au1 Au4 Au2 91.117(9) . . ? C13 P1 C1 103.4(3) . . ? C13 P1 C7 101.3(3) . . ? C1 P1 C7 108.4(3) . . ? C13 P1 Au1 116.7(2) . . ? C1 P1 Au1 115.7(2) . . ? C7 P1 Au1 110.2(2) . . ? C22 P2 C23 103.2(3) . . ? C22 P2 C29 103.4(3) . . ? C23 P2 C29 106.1(3) . . ? C22 P2 Au2 110.7(2) . . ? C23 P2 Au2 116.9(2) . . ? C29 P2 Au2 115.1(2) . . ? C47 P3 C35 105.1(3) . . ? C47 P3 C41 102.5(3) . . ? C35 P3 C41 108.3(3) . . ? C47 P3 Au3 114.7(2) . . ? C35 P3 Au3 116.7(2) . . ? C41 P3 Au3 108.4(2) . . ? C58 P4 C65 104.5(3) . . ? C58 P4 C59 103.9(3) . . ? C65 P4 C59 105.5(3) . . ? C58 P4 Au4 112.6(2) . . ? C65 P4 Au4 112.9(2) . . ? C59 P4 Au4 116.4(2) . . ? F6 P5 F3 95.7(5) . . ? F6 P5 F2 91.0(4) . . ? F3 P5 F2 91.1(3) . . ? F6 P5 F5 89.9(5) . . ? F3 P5 F5 174.4(4) . . ? F2 P5 F5 88.9(3) . . ? F6 P5 F1 90.6(4) . . ? F3 P5 F1 89.9(3) . . ? F2 P5 F1 178.1(4) . . ? F5 P5 F1 90.0(3) . . ? F6 P5 F4 178.5(6) . . ? F3 P5 F4 85.8(4) . . ? F2 P5 F4 89.5(4) . . ? F5 P5 F4 88.7(4) . . ? F1 P5 F4 88.9(3) . . ? C2 C1 C6 120.0(6) . . ? C2 C1 P1 123.5(5) . . ? C6 C1 P1 116.5(5) . . ? C1 C2 C3 119.8(8) . . ? C1 C2 H2 120.1 . . ? C3 C2 H2 120.1 . . ? C2 C3 C4 119.7(8) . . ? C2 C3 H3 120.1 . . ? C4 C3 H3 120.1 . . ? C5 C4 C3 120.9(7) . . ? C5 C4 H4 119.5 . . ? C3 C4 H4 119.5 . . ? C4 C5 C6 119.9(7) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C1 C6 C5 119.7(7) . . ? C1 C6 H6 120.2 . . ? C5 C6 H6 120.2 . . ? C8 C7 C12 119.6(6) . . ? C8 C7 P1 119.0(5) . . ? C12 C7 P1 121.2(5) . . ? C7 C8 C9 120.2(6) . . ? C7 C8 H8 119.9 . . ? C9 C8 H8 119.9 . . ? C10 C9 C8 119.6(7) . . ? C10 C9 H9 120.2 . . ? C8 C9 H9 120.2 . . ? C11 C10 C9 120.2(7) . . ? C11 C10 H10 119.9 . . ? C9 C10 H10 119.9 . . ? C10 C11 C12 120.5(6) . . ? C10 C11 H11 119.7 . . ? C12 C11 H11 119.7 . . ? C11 C12 C7 119.9(6) . . ? C11 C12 H12 120.1 . . ? C7 C12 H12 120.1 . . ? C14 C13 P1 173.3(6) . . ? C13 C14 C15 177.4(7) . . ? C16 C15 C20 119.0(6) . . ? C16 C15 C14 120.5(5) . . ? C20 C15 C14 120.5(5) . . ? C17 C16 C15 121.0(6) . . ? C17 C16 H16 119.5 . . ? C15 C16 H16 119.5 . . ? C16 C17 C18 120.2(6) . . ? C16 C17 H17 119.9 . . ? C18 C17 H17 119.9 . . ? C17 C18 C19 119.8(6) . . ? C17 C18 H18 120.1 . . ? C19 C18 H18 120.1 . . ? C20 C19 C18 119.6(6) . . ? C20 C19 C21 120.5(6) . 2_655 ? C18 C19 C21 119.9(6) . 2_655 ? C19 C20 C15 120.3(6) . . ? C19 C20 H20 119.8 . . ? C15 C20 H20 119.8 . . ? C22 C21 C19 178.8(8) . 2_655 ? C21 C22 P2 177.6(6) . . ? C24 C23 C28 118.7(6) . . ? C24 C23 P2 119.2(5) . . ? C28 C23 P2 122.0(5) . . ? C25 C24 C23 120.4(7) . . ? C25 C24 H24 119.8 . . ? C23 C24 H24 119.8 . . ? C26 C25 C24 120.0(7) . . ? C26 C25 H25 120.0 . . ? C24 C25 H25 120.0 . . ? C27 C26 C25 119.6(7) . . ? C27 C26 H26 120.2 . . ? C25 C26 H26 120.2 . . ? C28 C27 C26 121.1(7) . . ? C28 C27 H27 119.5 . . ? C26 C27 H27 119.5 . . ? C27 C28 C23 120.1(6) . . ? C27 C28 H28 120.0 . . ? C23 C28 H28 120.0 . . ? C34 C29 C30 119.1(6) . . ? C34 C29 P2 119.3(5) . . ? C30 C29 P2 121.5(5) . . ? C31 C30 C29 119.6(7) . . ? C31 C30 H30 120.2 . . ? C29 C30 H30 120.2 . . ? C32 C31 C30 121.6(7) . . ? C32 C31 H31 119.2 . . ? C30 C31 H31 119.2 . . ? C31 C32 C33 120.1(7) . . ? C31 C32 H32 120.0 . . ? C33 C32 H32 120.0 . . ? C32 C33 C34 120.0(7) . . ? C32 C33 H33 120.0 . . ? C34 C33 H33 120.0 . . ? C33 C34 C29 119.7(7) . . ? C33 C34 H34 120.2 . . ? C29 C34 H34 120.2 . . ? C36 C35 C40 119.3(6) . . ? C36 C35 P3 117.9(5) . . ? C40 C35 P3 122.8(5) . . ? C37 C36 C35 119.7(6) . . ? C37 C36 H36 120.1 . . ? C35 C36 H36 120.1 . . ? C38 C37 C36 120.3(7) . . ? C38 C37 H37 119.8 . . ? C36 C37 H37 119.8 . . ? C37 C38 C39 120.0(7) . . ? C37 C38 H38 120.0 . . ? C39 C38 H38 120.0 . . ? C40 C39 C38 120.4(7) . . ? C40 C39 H39 119.8 . . ? C38 C39 H39 119.8 . . ? C39 C40 C35 120.1(7) . . ? C39 C40 H40 119.9 . . ? C35 C40 H40 119.9 . . ? C46 C41 C42 119.8(7) . . ? C46 C41 P3 119.0(6) . . ? C42 C41 P3 121.1(5) . . ? C43 C42 C41 119.2(7) . . ? C43 C42 H42 120.4 . . ? C41 C42 H42 120.4 . . ? C44 C43 C42 121.4(8) . . ? C44 C43 H43 119.3 . . ? C42 C43 H43 119.3 . . ? C43 C44 C45 120.4(8) . . ? C43 C44 H44 119.8 . . ? C45 C44 H44 119.8 . . ? C44 C45 C46 119.6(8) . . ? C44 C45 H45 120.2 . . ? C46 C45 H45 120.2 . . ? C41 C46 C45 119.6(8) . . ? C41 C46 H46 120.2 . . ? C45 C46 H46 120.2 . . ? C48 C47 P3 176.6(7) . . ? C47 C48 C49 178.0(8) . . ? C52 C49 C50 119.4(7) . . ? C52 C49 C48 120.0(7) . . ? C50 C49 C48 120.6(6) . . ? C51 C50 C49 120.4(7) . . ? C51 C50 H50 119.8 . . ? C49 C50 H50 119.8 . . ? C50 C51 C50 120.5(10) . 2_655 ? C50 C51 H51 119.8 . . ? C50 C51 H51 119.8 2_655 . ? C49 C52 C49 120.0(9) . 2_655 ? C49 C52 H52 120.0 . . ? C49 C52 H52 120.0 2_655 . ? C54 C53 C54 120.3(8) . 2_655 ? C54 C53 H53 119.9 . . ? C54 C53 H53 119.9 2_655 . ? C53 C54 C55 120.7(6) . . ? C53 C54 H54 119.7 . . ? C55 C54 H54 119.7 . . ? C54 C55 C56 119.3(6) . . ? C54 C55 C57 118.7(5) . . ? C56 C55 C57 122.0(6) . . ? C55 C56 C55 119.8(8) . 2_655 ? C55 C56 H56 120.1 . . ? C55 C56 H56 120.1 2_655 . ? C58 C57 C55 175.6(6) . . ? C57 C58 P4 177.0(6) . . ? C60 C59 C64 119.7(6) . . ? C60 C59 P4 122.3(5) . . ? C64 C59 P4 117.9(5) . . ? C61 C60 C59 120.0(7) . . ? C61 C60 H60 120.0 . . ? C59 C60 H60 120.0 . . ? C60 C61 C62 119.9(7) . . ? C60 C61 H61 120.1 . . ? C62 C61 H61 120.1 . . ? C63 C62 C61 120.1(7) . . ? C63 C62 H62 119.9 . . ? C61 C62 H62 119.9 . . ? C64 C63 C62 120.4(7) . . ? C64 C63 H63 119.8 . . ? C62 C63 H63 119.8 . . ? C63 C64 C59 119.8(6) . . ? C63 C64 H64 120.1 . . ? C59 C64 H64 120.1 . . ? C70 C65 C66 119.6(6) . . ? C70 C65 P4 118.7(5) . . ? C66 C65 P4 121.6(5) . . ? C67 C66 C65 119.4(7) . . ? C67 C66 H66 120.3 . . ? C65 C66 H66 120.3 . . ? C68 C67 C66 121.3(8) . . ? C68 C67 H67 119.4 . . ? C66 C67 H67 119.4 . . ? C67 C68 C69 119.3(7) . . ? C67 C68 H68 120.4 . . ? C69 C68 H68 120.4 . . ? C70 C69 C68 120.3(7) . . ? C70 C69 H69 119.9 . . ? C68 C69 H69 119.9 . . ? C69 C70 C65 120.1(7) . . ? C69 C70 H70 119.9 . . ? C65 C70 H70 119.9 . . ? C72 C71 Au3 109.1(4) . . ? C72 C71 Au2 113.4(4) . . ? Au3 C71 Au2 83.5(2) . . ? C72 C71 Au4 115.4(4) . . ? Au3 C71 Au4 135.5(3) . . ? Au2 C71 Au4 80.6(2) . . ? C72 C71 Au1 112.8(4) . . ? Au3 C71 Au1 81.9(2) . . ? Au2 C71 Au1 133.9(3) . . ? Au4 C71 Au1 79.9(2) . . ? O1 C72 C71 124.4(6) . . ? O1 C72 C73 115.9(6) . . ? C71 C72 C73 119.7(5) . . ? C78 C73 C74 119.7(7) . . ? C78 C73 C72 117.8(6) . . ? C74 C73 C72 122.3(6) . . ? C75 C74 C73 120.3(8) . . ? C75 C74 H74 119.9 . . ? C73 C74 H74 119.9 . . ? C74 C75 C76 119.7(8) . . ? C74 C75 H75 120.2 . . ? C76 C75 H75 120.2 . . ? C77 C76 C75 119.7(8) . . ? C77 C76 H76 120.1 . . ? C75 C76 H76 120.1 . . ? C76 C77 C78 121.4(9) . . ? C76 C77 H77 119.3 . . ? C78 C77 H77 119.3 . . ? C73 C78 C77 119.1(8) . . ? C73 C78 H78 120.4 . . ? C77 C78 H78 120.4 . . ? Cl1 C79 Cl2 103.4(9) . . ? Cl1 C79 H79A 111.1 . . ? Cl2 C79 H79A 111.1 . . ? Cl1 C79 H79B 111.1 . . ? Cl2 C79 H79B 111.1 . . ? H79A C79 H79B 109.0 . . ? Cl4 C80 Cl3 108.7(9) . . ? Cl4 C80 H80A 109.9 . . ? Cl3 C80 H80A 109.9 . . ? Cl4 C80 H80B 109.9 . . ? Cl3 C80 H80B 109.9 . . ? H80A C80 H80B 108.3 . . ? Cl6B C81 Cl5 112.1(9) . . ? Cl6B C81 Cl6 68.9(10) . . ? Cl5 C81 Cl6 108.0(8) . . ? Cl6B C81 H81A 141.3 . . ? Cl5 C81 H81A 105.6 . . ? Cl6 C81 H81A 107.6 . . ? Cl6B C81 H81B 53.6 . . ? Cl5 C81 H81B 113.7 . . ? Cl6 C81 H81B 117.7 . . ? H81A C81 H81B 103.4 . . ? Cl6B C81 H81C 114.7 . . ? Cl5 C81 H81C 106.8 . . ? Cl6 C81 H81C 139.8 . . ? H81B C81 H81C 63.5 . . ? Cl6B C81 H81D 114.8 . . ? Cl5 C81 H81D 107.9 . . ? Cl6 C81 H81D 50.6 . . ? H81A C81 H81D 58.6 . . ? H81B C81 H81D 138.0 . . ? H81C C81 H81D 99.5 . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 29.62 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 3.050 _refine_diff_density_min -1.814 _refine_diff_density_rms 0.201 # start Validation Reply Form _vrf_PUBL971_GLOBAL ; PROBLEM: 971_ALERT_2_B Large Calcd. Non-Metal Positive Residual Density 2.78 eA-3 RESPONSE: The residual electron density is due to the disordered solvent molecules. ; # end Validation Reply Form