# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Koshevoy, Igor' 'Karttunen, Antti' 'Haukka, Matti' 'Tunik, Sergey' 'Pakkanen, Tapani' _publ_contact_author_name 'Koshevoy, Igor' _publ_contact_author_email igor.koshevoy@uef.fi _publ_section_title ; Assembly of the heterometallic Au(I)-M(I) (M = Cu, Ag) clusters containing the dialkyne-derived diphosphines: synthesis, luminescence and theoretical studies ; # Attachment 'all.cif.txt' data_1 _database_code_depnum_ccdc_archive 'CCDC 779525' #TrackingRef 'all.cif.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C132 H90 Ag2 Au6 P6), 2(C4 H10 O), 0.5(C3 H6 O), 2(Cl O4), 2.5(C H2 Cl2)' _chemical_formula_sum 'C144 H118 Ag2 Au6 Cl7 O10.50 P6' _chemical_formula_weight 3847.89 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 '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 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 19.3069(7) _cell_length_b 38.0835(14) _cell_length_c 21.3562(8) _cell_angle_alpha 90.00 _cell_angle_beta 104.629(2) _cell_angle_gamma 90.00 _cell_volume 15193.6(10) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 12704 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 25.03 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.682 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7372 _exptl_absorpt_coefficient_mu 6.260 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1967 _exptl_absorpt_correction_T_max 0.7167 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _publ_section_exptl_refinement ; The crystal under investigation was diffracting only weakly. The solvent of crystallization was partially lost and disordered. One CH~2~Cl~2~ moleule was disordered over two sites with occupancies 0.59 and 0.41 and one acetone molecuele was refined with occupancy of 0.5. A series of restraints were applied to the solvent molecules and to some phenyl rings. Some of the solvent molecules could not be modelled and the contribution of these solvent molecules to the calculated structure factors were taken into account by using a SQUEEZE routine of PLATON (Spek, 2003). The contribution of the missing solvent was not taken into accoun in the unit cell content. 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~ = 1.2-1.5 U~eq~(parent atom). The highest peak is located 0.75 \%A from atom H14F and the deepest hole is located 0.95 \%A from atom Au4. ; _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 'Bruker KAPPA APEX II CCD' _diffrn_measurement_device '62mm x 62mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 16 _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 117015 _diffrn_reflns_av_R_equivalents 0.0675 _diffrn_reflns_av_sigmaI/netI 0.0712 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -45 _diffrn_reflns_limit_k_max 45 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 25.11 _reflns_number_total 26055 _reflns_number_gt 18467 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2008)' _computing_cell_refinement 'EvalCCD (Duisenberg, 2003)' _computing_data_reduction 'EvalCCD (Duisenberg, 2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond v.3.2d (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^)+(0.0387P)^2^+477.5007P] 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 26055 _refine_ls_number_parameters 1646 _refine_ls_number_restraints 164 _refine_ls_R_factor_all 0.1122 _refine_ls_R_factor_gt 0.0735 _refine_ls_wR_factor_ref 0.1795 _refine_ls_wR_factor_gt 0.1635 _refine_ls_goodness_of_fit_ref 1.144 _refine_ls_restrained_S_all 1.144 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.50257(3) 0.110144(15) 1.05453(3) 0.02926(15) Uani 1 1 d . . . Au2 Au 0.27076(3) 0.315631(16) 1.00967(3) 0.03056(15) Uani 1 1 d . . . Au3 Au 0.03176(3) 0.110668(15) 0.94498(3) 0.02900(15) Uani 1 1 d . . . Au4 Au 0.36861(3) 0.146179(17) 1.00704(3) 0.03308(16) Uani 1 1 d . . . Au5 Au 0.27807(3) 0.239284(16) 0.99138(3) 0.03551(16) Uani 1 1 d . . . Au6 Au 0.16248(3) 0.150173(17) 0.95351(3) 0.03635(17) Uani 1 1 d . . . Ag1 Ag 0.26458(6) 0.17855(3) 1.07245(6) 0.0344(3) Uani 1 1 d . . . Ag2 Ag 0.27562(6) 0.18189(3) 0.89628(6) 0.0320(3) Uani 1 1 d . . . P1 P 0.4516(2) 0.06309(10) 1.0960(2) 0.0302(9) Uani 1 1 d . . . P2 P 0.5605(2) 0.15620(11) 1.0176(2) 0.0290(9) Uani 1 1 d . . . P3 P 0.3869(2) 0.31897(11) 1.0761(2) 0.0310(9) Uani 1 1 d . . . P4 P 0.1547(2) 0.32031(11) 0.9443(2) 0.0295(9) Uani 1 1 d . . . P5 P -0.0224(2) 0.15585(10) 0.9884(2) 0.0279(9) Uani 1 1 d . . . P6 P 0.0776(2) 0.06050(10) 0.9077(2) 0.0287(9) Uani 1 1 d . . . C1 C 0.4535(8) 0.0677(4) 1.1799(8) 0.036(4) Uani 1 1 d . . . C2 C 0.4007(9) 0.0521(5) 1.2069(9) 0.048(5) Uani 1 1 d . . . H2 H 0.3590 0.0417 1.1798 0.058 Uiso 1 1 calc R . . C3 C 0.4114(11) 0.0522(6) 1.2736(10) 0.066(6) Uani 1 1 d . . . H3 H 0.3786 0.0404 1.2927 0.079 Uiso 1 1 calc R . . C4 C 0.4691(11) 0.0692(6) 1.3120(9) 0.057(5) Uani 1 1 d . . . H4 H 0.4740 0.0704 1.3573 0.068 Uiso 1 1 calc R . . C5 C 0.5187(11) 0.0841(6) 1.2865(11) 0.065(6) Uani 1 1 d . . . H5 H 0.5597 0.0948 1.3142 0.078 Uiso 1 1 calc R . . C6 C 0.5109(10) 0.0842(5) 1.2214(9) 0.047(5) Uani 1 1 d . . . H6 H 0.5455 0.0958 1.2041 0.056 Uiso 1 1 calc R . . C7 C 0.4896(8) 0.0202(4) 1.0886(8) 0.040(4) Uani 1 1 d . . . C8 C 0.4564(13) -0.0105(5) 1.0985(10) 0.065(6) Uani 1 1 d . . . H8 H 0.4095 -0.0099 1.1050 0.078 Uiso 1 1 calc R . . C9 C 0.4918(15) -0.0428(6) 1.0991(9) 0.071(7) Uani 1 1 d . . . H9 H 0.4696 -0.0641 1.1068 0.086 Uiso 1 1 calc R . . C10 C 0.5608(15) -0.0432(6) 1.0879(12) 0.087(9) Uani 1 1 d . . . H10 H 0.5848 -0.0649 1.0870 0.104 Uiso 1 1 calc R . . C11 C 0.5918(12) -0.0137(6) 1.0789(10) 0.069(7) Uani 1 1 d . . . H11 H 0.6390 -0.0145 1.0732 0.083 Uiso 1 1 calc R . . C12 C 0.5582(10) 0.0187(5) 1.0773(8) 0.048(5) Uani 1 1 d . . . H12 H 0.5813 0.0395 1.0686 0.058 Uiso 1 1 calc R . . C13 C 0.6557(8) 0.1617(4) 1.0597(8) 0.032(4) Uani 1 1 d . . . C14 C 0.6921(9) 0.1338(4) 1.0947(8) 0.040(4) Uani 1 1 d . . . H14 H 0.6695 0.1116 1.0953 0.047 Uiso 1 1 calc R . . C15 C 0.7630(8) 0.1391(5) 1.1291(9) 0.045(4) Uani 1 1 d . . . H15 H 0.7880 0.1205 1.1548 0.053 Uiso 1 1 calc R . . C16 C 0.7987(10) 0.1711(5) 1.1270(9) 0.049(5) Uani 1 1 d . . . H16 H 0.8471 0.1741 1.1508 0.059 Uiso 1 1 calc R . . C17 C 0.7618(8) 0.1983(5) 1.0894(8) 0.041(4) Uani 1 1 d . . . H17 H 0.7854 0.2200 1.0871 0.049 Uiso 1 1 calc R . . C18 C 0.6901(8) 0.1939(5) 1.0549(7) 0.034(4) Uani 1 1 d . . . H18 H 0.6652 0.2124 1.0288 0.041 Uiso 1 1 calc R . . C19 C 0.5507(8) 0.1567(4) 0.9308(7) 0.031(4) Uani 1 1 d U . . C20 C 0.5847(8) 0.1295(4) 0.9040(8) 0.033(4) Uani 1 1 d . . . H20 H 0.6128 0.1124 0.9314 0.040 Uiso 1 1 calc R . . C21 C 0.5768(10) 0.1281(5) 0.8388(8) 0.047(5) Uani 1 1 d . . . H21 H 0.5988 0.1095 0.8212 0.057 Uiso 1 1 calc R . . C22 C 0.5373(10) 0.1534(5) 0.7974(9) 0.051(5) Uani 1 1 d . . . H22 H 0.5326 0.1522 0.7521 0.061 Uiso 1 1 calc R . . C23 C 0.5047(10) 0.1803(5) 0.8236(8) 0.047(5) Uani 1 1 d . . . H23 H 0.4780 0.1978 0.7959 0.056 Uiso 1 1 calc R . . C24 C 0.5108(9) 0.1820(4) 0.8894(8) 0.041(4) Uani 1 1 d . . . H24 H 0.4879 0.2003 0.9066 0.049 Uiso 1 1 calc R . . C25 C 0.5226(7) 0.1965(4) 1.0347(7) 0.032(4) Uani 1 1 d . . . C26 C 0.4974(8) 0.2235(4) 1.0448(8) 0.032(4) Uani 1 1 d U . . C27 C 0.4644(9) 0.2544(5) 1.0581(8) 0.040(4) Uani 1 1 d . . . C28 C 0.4358(8) 0.2807(4) 1.0668(8) 0.032(4) Uani 1 1 d . . . C29 C 0.3888(8) 0.3191(4) 1.1608(7) 0.029(3) Uani 1 1 d . . . C30 C 0.3258(8) 0.3142(4) 1.1808(8) 0.038(4) Uani 1 1 d . . . H30 H 0.2814 0.3120 1.1493 0.046 Uiso 1 1 calc R . . C31 C 0.3273(9) 0.3124(5) 1.2453(9) 0.046(5) Uani 1 1 d . . . H31 H 0.2842 0.3086 1.2580 0.055 Uiso 1 1 calc R . . C32 C 0.3925(10) 0.3163(5) 1.2932(9) 0.048(5) Uani 1 1 d . . . H32 H 0.3934 0.3157 1.3378 0.057 Uiso 1 1 calc R . . C33 C 0.4559(10) 0.3212(5) 1.2734(9) 0.047(5) Uani 1 1 d . . . H33 H 0.5004 0.3234 1.3049 0.056 Uiso 1 1 calc R . . C34 C 0.4536(9) 0.3229(4) 1.2073(8) 0.040(4) Uani 1 1 d . . . H34 H 0.4965 0.3266 1.1941 0.048 Uiso 1 1 calc R . . C35 C 0.4404(8) 0.3554(4) 1.0580(8) 0.038(4) Uani 1 1 d . . . C36 C 0.4123(11) 0.3887(5) 1.0538(10) 0.061(5) Uani 1 1 d U . . H36 H 0.3667 0.3929 1.0616 0.074 Uiso 1 1 calc R . . C37 C 0.4524(11) 0.4162(6) 1.0378(13) 0.081(8) Uani 1 1 d . . . H37 H 0.4334 0.4393 1.0356 0.097 Uiso 1 1 calc R . . C38 C 0.5162(10) 0.4116(5) 1.0256(10) 0.061(6) Uani 1 1 d . . . H38 H 0.5402 0.4308 1.0117 0.073 Uiso 1 1 calc R . . C39 C 0.5464(12) 0.3793(6) 1.0331(12) 0.074(7) Uani 1 1 d . . . H39 H 0.5932 0.3759 1.0274 0.089 Uiso 1 1 calc R . . C40 C 0.5085(11) 0.3513(6) 1.0491(13) 0.082(8) Uani 1 1 d . . . H40 H 0.5299 0.3286 1.0542 0.098 Uiso 1 1 calc R . . C41 C 0.1019(8) 0.3560(4) 0.9643(8) 0.036(4) Uani 1 1 d . . . C42 C 0.0397(10) 0.3498(5) 0.9872(9) 0.052(5) Uani 1 1 d U . . H42 H 0.0228 0.3266 0.9911 0.062 Uiso 1 1 calc R . . C43 C 0.0053(10) 0.3787(6) 1.0035(10) 0.063(6) Uani 1 1 d . . . H43 H -0.0372 0.3758 1.0176 0.075 Uiso 1 1 calc R . . C44 C 0.0323(12) 0.4120(6) 0.9993(12) 0.070(6) Uani 1 1 d . . . H44 H 0.0075 0.4316 1.0107 0.084 Uiso 1 1 calc R . . C45 C 0.0913(13) 0.4180(6) 0.9801(13) 0.081(8) Uani 1 1 d . . . H45 H 0.1091 0.4411 0.9788 0.097 Uiso 1 1 calc R . . C46 C 0.1259(10) 0.3898(5) 0.9621(9) 0.052(5) Uani 1 1 d . . . H46 H 0.1679 0.3938 0.9476 0.062 Uiso 1 1 calc R . . C47 C 0.1540(8) 0.3222(4) 0.8602(7) 0.031(4) Uani 1 1 d . . . C48 C 0.0904(8) 0.3293(4) 0.8114(8) 0.040(4) Uani 1 1 d . . . H48 H 0.0473 0.3345 0.8233 0.048 Uiso 1 1 calc R . . C49 C 0.0908(8) 0.3287(4) 0.7472(8) 0.037(4) Uani 1 1 d . . . H49 H 0.0480 0.3337 0.7151 0.044 Uiso 1 1 calc R . . C50 C 0.1527(9) 0.3209(4) 0.7286(9) 0.043(4) Uani 1 1 d . . . H50 H 0.1515 0.3201 0.6839 0.052 Uiso 1 1 calc R . . C51 C 0.2156(10) 0.3144(6) 0.7735(8) 0.058(6) Uani 1 1 d . . . H51 H 0.2583 0.3101 0.7604 0.070 Uiso 1 1 calc R . . C52 C 0.2161(10) 0.3142(5) 0.8395(9) 0.056(5) Uani 1 1 d . . . H52 H 0.2592 0.3086 0.8708 0.067 Uiso 1 1 calc R . . C53 C 0.1050(8) 0.2818(4) 0.9515(8) 0.036(4) Uani 1 1 d . . . C54 C 0.0768(8) 0.2550(4) 0.9599(7) 0.029(3) Uani 1 1 d . . . C55 C 0.0449(8) 0.2236(4) 0.9690(7) 0.030(3) Uani 1 1 d U . . C56 C 0.0173(8) 0.1962(4) 0.9795(9) 0.040(4) Uani 1 1 d . . . C57 C -0.0108(7) 0.1513(4) 1.0751(7) 0.029(3) Uani 1 1 d . . . C58 C -0.0516(9) 0.1261(4) 1.0961(8) 0.040(4) Uani 1 1 d . . . H58 H -0.0866 0.1130 1.0658 0.048 Uiso 1 1 calc R . . C59 C -0.0408(10) 0.1202(5) 1.1618(9) 0.051(5) Uani 1 1 d U . . H59 H -0.0671 0.1023 1.1764 0.062 Uiso 1 1 calc R . . C60 C 0.0085(10) 0.1405(5) 1.2074(9) 0.053(5) Uani 1 1 d . . . H60 H 0.0142 0.1368 1.2524 0.064 Uiso 1 1 calc R . . C61 C 0.0482(9) 0.1656(5) 1.1861(9) 0.047(5) Uani 1 1 d . . . H61 H 0.0827 0.1788 1.2165 0.056 Uiso 1 1 calc R . . C62 C 0.0383(8) 0.1716(5) 1.1205(8) 0.040(4) Uani 1 1 d . . . H62 H 0.0649 0.1896 1.1062 0.048 Uiso 1 1 calc R . . C63 C -0.1185(7) 0.1635(4) 0.9524(6) 0.023(3) Uani 1 1 d . . . C64 C -0.1594(8) 0.1357(4) 0.9182(8) 0.036(4) Uani 1 1 d . . . H64 H -0.1383 0.1136 0.9141 0.043 Uiso 1 1 calc R . . C65 C -0.2337(9) 0.1419(5) 0.8900(9) 0.046(4) Uani 1 1 d . . . H65 H -0.2634 0.1235 0.8680 0.055 Uiso 1 1 calc R . . C66 C -0.2616(9) 0.1745(4) 0.8950(8) 0.038(4) Uani 1 1 d . . . H66 H -0.3106 0.1788 0.8747 0.046 Uiso 1 1 calc R . . C67 C -0.2201(9) 0.2015(4) 0.9289(8) 0.038(4) Uani 1 1 d . . . H67 H -0.2409 0.2239 0.9316 0.045 Uiso 1 1 calc R . . C68 C -0.1485(9) 0.1958(4) 0.9589(8) 0.038(4) Uani 1 1 d . . . H68 H -0.1204 0.2139 0.9836 0.046 Uiso 1 1 calc R . . C69 C 0.0324(8) 0.0197(4) 0.9165(7) 0.026(3) Uani 1 1 d . . . C70 C 0.0661(9) -0.0088(4) 0.9526(10) 0.047(5) Uani 1 1 d . . . H70 H 0.1149 -0.0069 0.9756 0.057 Uiso 1 1 calc R . . C71 C 0.0291(11) -0.0399(5) 0.9556(10) 0.057(5) Uani 1 1 d . . . H71 H 0.0517 -0.0591 0.9812 0.069 Uiso 1 1 calc R . . C72 C -0.0419(13) -0.0422(5) 0.9200(9) 0.060(6) Uani 1 1 d . . . H72 H -0.0673 -0.0635 0.9209 0.072 Uiso 1 1 calc R . . C73 C -0.0763(11) -0.0147(6) 0.8838(9) 0.064(6) Uani 1 1 d . . . H73 H -0.1246 -0.0172 0.8595 0.076 Uiso 1 1 calc R . . C74 C -0.0407(9) 0.0165(5) 0.8827(9) 0.053(5) Uani 1 1 d . . . H74 H -0.0652 0.0360 0.8594 0.064 Uiso 1 1 calc R . . C75 C 0.0812(8) 0.0603(4) 0.8235(8) 0.033(4) Uani 1 1 d . . . C76 C 0.1025(9) 0.0287(5) 0.7978(8) 0.041(4) Uani 1 1 d . . . H76 H 0.1164 0.0087 0.8247 0.050 Uiso 1 1 calc R . . C77 C 0.1025(11) 0.0277(5) 0.7329(10) 0.059(5) Uani 1 1 d . . . H77 H 0.1147 0.0066 0.7143 0.071 Uiso 1 1 calc R . . C78 C 0.0840(12) 0.0583(6) 0.6945(10) 0.063(6) Uani 1 1 d . . . H78 H 0.0861 0.0581 0.6505 0.075 Uiso 1 1 calc R . . C79 C 0.0637(11) 0.0875(6) 0.7195(10) 0.062(6) Uani 1 1 d . . . H79 H 0.0492 0.1075 0.6926 0.074 Uiso 1 1 calc R . . C80 C 0.0634(10) 0.0891(5) 0.7842(9) 0.049(5) Uani 1 1 d . . . H80 H 0.0507 0.1104 0.8016 0.059 Uiso 1 1 calc R . . C81 C 0.1661(9) 0.0549(4) 0.9531(8) 0.033(4) Uani 1 1 d . . . C82 C 0.2274(9) 0.0556(4) 0.9859(8) 0.038(4) Uani 1 1 d . . . C83 C 0.2981(8) 0.0570(4) 1.0217(7) 0.028(3) Uani 1 1 d U . . C84 C 0.3595(8) 0.0590(4) 1.0540(8) 0.033(4) Uani 1 1 d U . . C85 C 0.3156(10) 0.2410(4) 0.9103(8) 0.042(4) Uani 1 1 d . . . C86 C 0.3344(8) 0.2412(4) 0.8615(8) 0.032(4) Uani 1 1 d . . . C87 C 0.3626(9) 0.2446(4) 0.8057(7) 0.036(4) Uani 1 1 d . . . C88 C 0.3322(9) 0.2259(5) 0.7477(9) 0.052(5) Uani 1 1 d . . . H88 H 0.2929 0.2106 0.7457 0.062 Uiso 1 1 calc R . . C89 C 0.3587(10) 0.2299(7) 0.6953(11) 0.071(7) Uani 1 1 d . . . H89 H 0.3385 0.2170 0.6570 0.085 Uiso 1 1 calc R . . C90 C 0.4148(11) 0.2528(6) 0.6968(11) 0.060(5) Uani 1 1 d U . . H90 H 0.4335 0.2554 0.6600 0.072 Uiso 1 1 calc R . . C91 C 0.4429(11) 0.2713(5) 0.7514(12) 0.065(6) Uani 1 1 d . . . H91 H 0.4813 0.2869 0.7516 0.078 Uiso 1 1 calc R . . C92 C 0.4188(10) 0.2686(5) 0.8071(10) 0.055(5) Uani 1 1 d . . . H92 H 0.4391 0.2823 0.8445 0.066 Uiso 1 1 calc R . . C93 C 0.1504(8) 0.1658(5) 0.8628(11) 0.054(5) Uani 1 1 d . . . C94 C 0.1513(8) 0.1763(5) 0.8064(9) 0.042(4) Uani 1 1 d . . . C95 C 0.1528(9) 0.1870(5) 0.7426(9) 0.045(5) Uani 1 1 d . . . C96 C 0.1777(9) 0.1651(5) 0.7007(9) 0.049(5) Uani 1 1 d . . . H96 H 0.1909 0.1416 0.7135 0.059 Uiso 1 1 calc R . . C97 C 0.1833(11) 0.1767(6) 0.6415(8) 0.059(6) Uani 1 1 d . . . H97 H 0.1988 0.1612 0.6129 0.070 Uiso 1 1 calc R . . C98 C 0.1663(10) 0.2110(5) 0.6239(9) 0.049(5) Uani 1 1 d U . . H98 H 0.1728 0.2192 0.5838 0.058 Uiso 1 1 calc R . . C99 C 0.1404(10) 0.2334(5) 0.6621(10) 0.059(6) Uani 1 1 d . . . H99 H 0.1273 0.2567 0.6477 0.071 Uiso 1 1 calc R . . C100 C 0.1331(8) 0.2226(5) 0.7214(9) 0.042(4) Uani 1 1 d . . . H100 H 0.1154 0.2383 0.7482 0.050 Uiso 1 1 calc R . . C101 C 0.3530(9) 0.1314(5) 0.9139(11) 0.050(5) Uani 1 1 d . . . C102 C 0.3394(8) 0.1216(4) 0.8577(8) 0.035(4) Uani 1 1 d U . . C103 C 0.3263(8) 0.1079(4) 0.7925(8) 0.039(4) Uani 1 1 d . . . C104 C 0.2862(9) 0.0760(5) 0.7774(9) 0.045(4) Uani 1 1 d . . . H104 H 0.2675 0.0645 0.8091 0.054 Uiso 1 1 calc R . . C105 C 0.2752(11) 0.0624(5) 0.7152(10) 0.058(5) Uani 1 1 d . . . H105 H 0.2519 0.0404 0.7056 0.070 Uiso 1 1 calc R . . C106 C 0.2968(11) 0.0798(5) 0.6674(9) 0.059(5) Uani 1 1 d . . . H106 H 0.2859 0.0708 0.6246 0.071 Uiso 1 1 calc R . . C107 C 0.3355(10) 0.1112(5) 0.6829(9) 0.051(5) Uani 1 1 d . . . H107 H 0.3528 0.1231 0.6508 0.061 Uiso 1 1 calc R . . C108 C 0.3485(9) 0.1247(5) 0.7442(9) 0.046(5) Uani 1 1 d . . . H108 H 0.3735 0.1464 0.7535 0.056 Uiso 1 1 calc R . . C109 C 0.1786(9) 0.1347(5) 1.0437(12) 0.057(6) Uani 1 1 d . . . C110 C 0.1914(8) 0.1248(5) 1.1022(10) 0.044(5) Uani 1 1 d . . . C111 C 0.2061(7) 0.1112(4) 1.1682(7) 0.031(4) Uani 1 1 d . . . C112 C 0.2132(8) 0.0751(4) 1.1772(9) 0.039(4) Uani 1 1 d . . . H112 H 0.2110 0.0596 1.1420 0.047 Uiso 1 1 calc R . . C113 C 0.2240(9) 0.0624(5) 1.2415(10) 0.056(5) Uani 1 1 d . . . H113 H 0.2279 0.0378 1.2489 0.067 Uiso 1 1 calc R . . C114 C 0.2290(9) 0.0844(6) 1.2932(9) 0.052(5) Uani 1 1 d . . . H114 H 0.2372 0.0754 1.3359 0.062 Uiso 1 1 calc R . . C115 C 0.2217(8) 0.1203(5) 1.2815(9) 0.049(5) Uani 1 1 d . . . H115 H 0.2249 0.1359 1.3167 0.059 Uiso 1 1 calc R . . C116 C 0.2098(9) 0.1334(5) 1.2200(8) 0.041(4) Uani 1 1 d U . . H116 H 0.2041 0.1580 1.2130 0.050 Uiso 1 1 calc R . . C117 C 0.3876(9) 0.1599(4) 1.0998(9) 0.041(4) Uani 1 1 d U . . C118 C 0.3956(7) 0.1692(4) 1.1563(8) 0.034(4) Uani 1 1 d . . . C119 C 0.4043(8) 0.1812(5) 1.2231(8) 0.037(4) Uani 1 1 d . . . C120 C 0.3881(9) 0.1582(5) 1.2682(8) 0.048(5) Uani 1 1 d . . . H120 H 0.3715 0.1351 1.2555 0.058 Uiso 1 1 calc R . . C121 C 0.3964(9) 0.1691(5) 1.3323(9) 0.051(5) Uani 1 1 d . . . H121 H 0.3868 0.1533 1.3634 0.062 Uiso 1 1 calc R . . C122 C 0.4186(9) 0.2031(5) 1.3506(9) 0.048(5) Uani 1 1 d . . . H122 H 0.4231 0.2105 1.3939 0.058 Uiso 1 1 calc R . . C123 C 0.4340(9) 0.2259(5) 1.3064(9) 0.053(5) Uani 1 1 d . . . H123 H 0.4487 0.2492 1.3187 0.064 Uiso 1 1 calc R . . C124 C 0.4280(9) 0.2147(5) 1.2435(9) 0.047(5) Uani 1 1 d . . . H124 H 0.4404 0.2305 1.2135 0.057 Uiso 1 1 calc R . . C125 C 0.2433(9) 0.2396(4) 1.0725(9) 0.042(4) Uani 1 1 d . . . C126 C 0.2219(8) 0.2395(4) 1.1221(8) 0.032(4) Uani 1 1 d . . . C127 C 0.1956(9) 0.2435(4) 1.1789(9) 0.043(4) Uani 1 1 d . . . C128 C 0.2350(10) 0.2298(5) 1.2391(9) 0.047(5) Uani 1 1 d . . . H128 H 0.2787 0.2177 1.2417 0.057 Uiso 1 1 calc R . . C129 C 0.2105(10) 0.2339(5) 1.2935(10) 0.053(5) Uani 1 1 d . . . H129 H 0.2362 0.2248 1.3341 0.064 Uiso 1 1 calc R . . C130 C 0.1438(11) 0.2528(5) 1.2870(10) 0.057(6) Uani 1 1 d . . . H130 H 0.1260 0.2565 1.3241 0.068 Uiso 1 1 calc R . . C131 C 0.1057(11) 0.2656(5) 1.2276(11) 0.059(5) Uani 1 1 d U . . H131 H 0.0610 0.2769 1.2239 0.071 Uiso 1 1 calc R . . C132 C 0.1325(10) 0.2620(5) 1.1734(10) 0.053(5) Uani 1 1 d . . . H132 H 0.1080 0.2720 1.1332 0.064 Uiso 1 1 calc R . . Cl1 Cl 0.8372(3) 0.30393(14) 1.0090(3) 0.0613(14) Uani 1 1 d . . . O1 O 0.7881(10) 0.2785(4) 1.0205(8) 0.096(6) Uani 1 1 d . . . O2 O 0.8092(8) 0.3183(4) 0.9442(6) 0.079(5) Uani 1 1 d . . . O3 O 0.8494(12) 0.3305(5) 1.0547(8) 0.115(7) Uani 1 1 d . . . O4 O 0.9077(9) 0.2859(5) 1.0139(8) 0.092(5) Uani 1 1 d . . . Cl2 Cl 0.2349(3) 0.46453(14) 0.3373(3) 0.0730(17) Uani 1 1 d . . . O5 O 0.2994(9) 0.4438(4) 0.3583(11) 0.116(8) Uani 1 1 d . . . O6 O 0.2379(7) 0.4955(3) 0.3766(7) 0.067(4) Uani 1 1 d . . . O7 O 0.2243(17) 0.4746(6) 0.2717(10) 0.168(12) Uani 1 1 d . . . O8 O 0.1753(9) 0.4429(5) 0.3435(9) 0.097(6) Uani 1 1 d . . . O9 O 0.7854(9) 0.4513(5) 0.9484(7) 0.083(5) Uani 1 1 d . . . C133 C 0.7221(11) 0.4040(5) 0.9826(9) 0.061(6) Uani 1 1 d . . . H13A H 0.7034 0.4189 1.0119 0.091 Uiso 1 1 calc R . . H13B H 0.7241 0.3796 0.9975 0.091 Uiso 1 1 calc R . . H13C H 0.6906 0.4056 0.9388 0.091 Uiso 1 1 calc R . . C134 C 0.8027(18) 0.4171(8) 0.9819(14) 0.121(12) Uani 1 1 d . . . H13D H 0.8337 0.4200 1.0262 0.146 Uiso 1 1 calc R . . H13E H 0.8259 0.4008 0.9572 0.146 Uiso 1 1 calc R . . C135 C 0.8491(14) 0.4696(9) 0.9363(15) 0.113(12) Uani 1 1 d . . . H13F H 0.8743 0.4536 0.9131 0.135 Uiso 1 1 calc R . . H13G H 0.8825 0.4756 0.9783 0.135 Uiso 1 1 calc R . . C136 C 0.8293(18) 0.5025(6) 0.8974(13) 0.104(11) Uani 1 1 d . . . H13H H 0.8725 0.5133 0.8898 0.157 Uiso 1 1 calc R . . H13I H 0.8063 0.5189 0.9211 0.157 Uiso 1 1 calc R . . H13J H 0.7960 0.4967 0.8558 0.157 Uiso 1 1 calc R . . O10 O 0.2256(7) 0.4478(4) 0.6242(7) 0.064(4) Uani 1 1 d . . . C137 C 0.1983(13) 0.4490(7) 0.7272(12) 0.085(7) Uani 1 1 d U . . H13K H 0.1538 0.4625 0.7152 0.128 Uiso 1 1 calc R . . H13L H 0.2207 0.4522 0.7734 0.128 Uiso 1 1 calc R . . H13M H 0.1877 0.4240 0.7183 0.128 Uiso 1 1 calc R . . C138 C 0.2491(11) 0.4617(6) 0.6879(11) 0.067(6) Uani 1 1 d . . . H13N H 0.2492 0.4876 0.6864 0.080 Uiso 1 1 calc R . . H13O H 0.2984 0.4536 0.7082 0.080 Uiso 1 1 calc R . . C139 C 0.2741(12) 0.4577(6) 0.5858(10) 0.070(6) Uani 1 1 d . . . H13P H 0.3218 0.4471 0.6040 0.084 Uiso 1 1 calc R . . H13Q H 0.2797 0.4835 0.5859 0.084 Uiso 1 1 calc R . . C140 C 0.2430(14) 0.4445(7) 0.5162(10) 0.094(9) Uani 1 1 d . . . H14A H 0.2515 0.4192 0.5143 0.141 Uiso 1 1 calc R . . H14B H 0.2662 0.4567 0.4867 0.141 Uiso 1 1 calc R . . H14C H 0.1914 0.4490 0.5034 0.141 Uiso 1 1 calc R . . C141 C 0.6344(11) 0.3089(6) 0.9400(9) 0.062(6) Uani 1 1 d . . . H14D H 0.6811 0.3026 0.9316 0.074 Uiso 1 1 calc R . . H14E H 0.6440 0.3218 0.9816 0.074 Uiso 1 1 calc R . . Cl3 Cl 0.5871(3) 0.27088(14) 0.9458(2) 0.0673(15) Uani 1 1 d . . . Cl4 Cl 0.5862(4) 0.33674(18) 0.8766(3) 0.100(2) Uani 1 1 d . . . C142 C 0.2890(9) 0.4903(10) 0.970(2) 0.087(14) Uani 0.592(10) 1 d PD A 1 H14F H 0.3001 0.4675 0.9928 0.105 Uiso 0.592(10) 1 calc PR A 1 H14G H 0.2884 0.5082 1.0035 0.105 Uiso 0.592(10) 1 calc PR A 1 Cl5 Cl 0.3600(6) 0.5005(3) 0.9344(6) 0.101(4) Uani 0.592(10) 1 d PD A 1 Cl6 Cl 0.2019(6) 0.4876(3) 0.9185(6) 0.099(4) Uani 0.592(10) 1 d PD A 1 C143 C 0.702(2) 0.1071(8) 0.6904(16) 0.049(11) Uani 0.408(10) 1 d PDU A 2 H14H H 0.6716 0.0866 0.6949 0.059 Uiso 0.408(10) 1 calc PR A 2 H14I H 0.7428 0.1080 0.7289 0.059 Uiso 0.408(10) 1 calc PR A 2 Cl7 Cl 0.6488(10) 0.1476(5) 0.6850(10) 0.112(7) Uani 0.408(10) 1 d PDU A 2 Cl8 Cl 0.7335(13) 0.1027(6) 0.6169(11) 0.133(8) Uani 0.408(10) 1 d PDU A 2 O12 O 0.4509(12) 0.0143(5) 0.7203(9) 0.040(5) Uani 0.50 1 d PDU B 3 C144 C 0.471(2) 0.0302(8) 0.6815(11) 0.077(13) Uani 0.50 1 d PDU B 3 C145 C 0.4591(17) 0.0215(8) 0.6104(10) 0.039(8) Uani 0.50 1 d PDU B 3 H14J H 0.4098 0.0134 0.5929 0.058 Uiso 0.50 1 calc PR B 3 H14K H 0.4925 0.0030 0.6054 0.058 Uiso 0.50 1 calc PR B 3 H14L H 0.4675 0.0425 0.5869 0.058 Uiso 0.50 1 calc PR B 3 C146 C 0.515(2) 0.0634(8) 0.6891(16) 0.064(11) Uani 0.50 1 d PDU B 3 H14M H 0.5241 0.0718 0.7339 0.096 Uiso 0.50 1 calc PR B 3 H14N H 0.4891 0.0815 0.6597 0.096 Uiso 0.50 1 calc PR B 3 H14O H 0.5607 0.0585 0.6788 0.096 Uiso 0.50 1 calc PR B 3 C147 C 0.846(4) 0.0979(12) 0.337(3) 0.20(4) Uani 0.50 1 d PDU C 4 H14X H 0.8802 0.0779 0.3441 0.239 Uiso 0.50 1 calc PR C 4 H14Z H 0.8123 0.0951 0.2936 0.239 Uiso 0.50 1 calc PR C 4 Cl11 Cl 0.8000(9) 0.1007(4) 0.3991(8) 0.107(5) Uani 0.50 1 d PDU C 4 Cl12 Cl 0.8928(9) 0.1385(5) 0.3416(10) 0.139(6) Uani 0.50 1 d PDU C 4 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 0.0209(3) 0.0327(3) 0.0357(4) 0.0016(3) 0.0100(3) 0.0004(2) Au2 0.0228(3) 0.0376(3) 0.0310(4) -0.0030(3) 0.0063(3) -0.0023(3) Au3 0.0214(3) 0.0314(3) 0.0359(4) -0.0017(3) 0.0104(3) -0.0003(2) Au4 0.0227(3) 0.0399(4) 0.0362(4) 0.0007(3) 0.0065(3) 0.0053(3) Au5 0.0342(4) 0.0346(3) 0.0367(4) -0.0027(3) 0.0071(3) -0.0031(3) Au6 0.0219(3) 0.0380(4) 0.0505(4) -0.0003(3) 0.0117(3) -0.0039(3) Ag1 0.0223(6) 0.0369(7) 0.0438(8) -0.0009(6) 0.0077(5) -0.0005(5) Ag2 0.0238(6) 0.0335(6) 0.0384(7) -0.0006(5) 0.0074(5) -0.0010(5) P1 0.023(2) 0.031(2) 0.037(2) 0.0059(18) 0.0080(18) -0.0009(16) P2 0.023(2) 0.035(2) 0.031(2) -0.0047(17) 0.0111(17) -0.0032(16) P3 0.021(2) 0.036(2) 0.036(2) -0.0069(18) 0.0079(18) 0.0003(17) P4 0.024(2) 0.035(2) 0.030(2) -0.0002(17) 0.0086(17) -0.0045(17) P5 0.022(2) 0.033(2) 0.031(2) -0.0011(17) 0.0100(17) 0.0014(16) P6 0.021(2) 0.033(2) 0.034(2) -0.0041(17) 0.0082(17) 0.0008(16) C1 0.027(9) 0.035(9) 0.047(11) -0.003(8) 0.010(8) -0.005(7) C2 0.029(9) 0.059(12) 0.056(13) -0.005(10) 0.007(9) -0.005(8) C3 0.053(13) 0.104(18) 0.049(13) 0.012(12) 0.029(11) -0.019(12) C4 0.058(13) 0.083(15) 0.027(11) -0.006(10) 0.007(9) -0.005(11) C5 0.046(12) 0.075(15) 0.073(16) -0.015(12) 0.013(11) -0.024(11) C6 0.050(11) 0.050(11) 0.044(12) -0.001(9) 0.020(9) -0.006(9) C7 0.025(9) 0.040(10) 0.046(11) -0.006(8) -0.007(8) -0.007(7) C8 0.085(16) 0.038(11) 0.056(14) 0.005(9) -0.012(11) -0.012(10) C9 0.11(2) 0.058(14) 0.035(12) 0.011(10) -0.010(12) -0.023(13) C10 0.10(2) 0.053(15) 0.087(19) -0.030(13) -0.016(16) 0.041(15) C11 0.060(14) 0.061(14) 0.068(15) -0.025(11) -0.018(11) 0.041(12) C12 0.049(11) 0.043(10) 0.042(11) -0.003(8) -0.009(9) 0.014(9) C13 0.019(8) 0.048(10) 0.033(9) -0.002(7) 0.011(7) 0.004(7) C14 0.035(10) 0.036(9) 0.041(10) -0.009(8) -0.002(8) -0.004(7) C15 0.024(9) 0.052(11) 0.056(12) -0.011(9) 0.007(8) 0.012(8) C16 0.035(10) 0.066(13) 0.042(11) -0.007(9) 0.004(9) 0.009(9) C17 0.019(8) 0.066(12) 0.039(10) -0.017(9) 0.010(7) -0.023(8) C18 0.020(8) 0.060(11) 0.023(9) 0.000(8) 0.005(7) 0.004(7) C19 0.033(7) 0.034(7) 0.027(7) 0.002(6) 0.009(6) -0.004(6) C20 0.026(8) 0.035(9) 0.042(10) -0.012(7) 0.017(7) -0.003(7) C21 0.063(12) 0.048(11) 0.037(11) -0.021(9) 0.024(9) -0.008(9) C22 0.052(12) 0.058(12) 0.043(11) -0.006(10) 0.013(9) -0.027(10) C23 0.049(11) 0.059(12) 0.031(11) -0.001(9) 0.006(9) -0.009(9) C24 0.046(10) 0.037(9) 0.048(11) 0.006(8) 0.028(9) 0.007(8) C25 0.013(7) 0.046(10) 0.034(9) -0.019(7) 0.004(7) 0.002(7) C26 0.025(6) 0.039(7) 0.034(7) -0.004(6) 0.008(6) -0.010(6) C27 0.032(9) 0.056(12) 0.035(10) -0.005(8) 0.014(8) -0.021(8) C28 0.023(8) 0.031(9) 0.040(10) -0.008(7) 0.005(7) 0.002(7) C29 0.021(8) 0.038(9) 0.021(8) -0.013(7) -0.008(6) 0.000(6) C30 0.020(8) 0.049(10) 0.046(11) 0.002(8) 0.008(7) -0.005(7) C31 0.032(10) 0.062(12) 0.048(12) -0.004(9) 0.015(9) -0.002(8) C32 0.064(13) 0.046(11) 0.037(11) -0.014(8) 0.018(10) 0.007(9) C33 0.038(10) 0.048(11) 0.053(12) -0.001(9) 0.009(9) -0.009(8) C34 0.047(11) 0.040(10) 0.032(10) -0.004(7) 0.008(8) -0.002(8) C35 0.018(8) 0.039(9) 0.052(11) -0.006(8) -0.001(7) -0.005(7) C36 0.054(9) 0.063(9) 0.072(9) 0.007(7) 0.023(7) 0.000(7) C37 0.039(12) 0.061(14) 0.14(2) 0.037(14) 0.026(14) 0.004(10) C38 0.043(12) 0.043(11) 0.086(16) 0.015(10) -0.006(11) -0.024(9) C39 0.067(15) 0.060(14) 0.11(2) -0.017(13) 0.048(14) -0.026(12) C40 0.050(13) 0.054(13) 0.15(2) 0.006(14) 0.046(15) -0.013(10) C41 0.029(9) 0.040(9) 0.034(10) -0.006(7) -0.003(7) -0.007(7) C42 0.042(8) 0.054(8) 0.063(9) -0.008(7) 0.019(7) 0.004(7) C43 0.033(11) 0.083(16) 0.075(15) -0.024(12) 0.019(10) -0.001(10) C44 0.056(14) 0.055(13) 0.095(18) -0.021(12) 0.010(13) 0.001(11) C45 0.088(18) 0.045(13) 0.12(2) -0.040(13) 0.037(16) -0.021(12) C46 0.041(11) 0.055(12) 0.064(13) -0.004(10) 0.021(10) 0.000(9) C47 0.024(8) 0.030(8) 0.034(9) 0.009(7) -0.002(7) -0.005(6) C48 0.027(9) 0.041(10) 0.052(12) 0.005(8) 0.012(8) 0.007(7) C49 0.030(9) 0.055(11) 0.022(9) 0.009(8) 0.001(7) -0.004(8) C50 0.051(11) 0.051(11) 0.039(11) -0.002(8) 0.030(9) 0.003(9) C51 0.054(12) 0.101(17) 0.027(11) 0.015(10) 0.022(9) 0.028(11) C52 0.048(12) 0.086(15) 0.036(11) -0.004(10) 0.017(9) 0.021(10) C53 0.023(8) 0.049(10) 0.031(10) 0.001(8) -0.003(7) -0.012(7) C54 0.026(8) 0.044(10) 0.017(8) -0.001(7) 0.004(6) -0.007(7) C55 0.021(6) 0.038(7) 0.030(7) -0.002(6) 0.006(5) 0.003(6) C56 0.028(9) 0.032(9) 0.062(12) -0.008(8) 0.019(8) -0.004(7) C57 0.016(7) 0.032(8) 0.037(9) -0.001(7) 0.002(7) 0.013(6) C58 0.041(10) 0.043(10) 0.034(10) -0.009(8) 0.007(8) -0.001(8) C59 0.049(8) 0.057(8) 0.048(8) -0.003(7) 0.014(7) 0.000(7) C60 0.049(12) 0.075(14) 0.033(11) -0.003(10) 0.005(9) 0.012(10) C61 0.023(9) 0.053(11) 0.058(13) -0.028(9) -0.004(8) 0.004(8) C62 0.022(8) 0.060(11) 0.033(11) -0.009(8) 0.001(7) -0.004(8) C63 0.017(7) 0.036(8) 0.011(7) 0.004(6) -0.006(6) 0.000(6) C64 0.032(9) 0.034(9) 0.042(10) 0.004(7) 0.010(8) 0.002(7) C65 0.026(9) 0.045(10) 0.064(13) 0.008(9) 0.008(8) -0.009(8) C66 0.028(9) 0.041(10) 0.044(11) 0.005(8) 0.009(8) 0.003(7) C67 0.047(11) 0.036(9) 0.038(10) 0.006(8) 0.023(8) 0.009(8) C68 0.047(11) 0.038(9) 0.036(10) 0.012(8) 0.022(8) 0.004(8) C69 0.033(9) 0.022(7) 0.026(8) 0.004(6) 0.010(7) -0.006(6) C70 0.031(9) 0.042(10) 0.079(14) -0.006(9) 0.034(10) 0.001(8) C71 0.055(13) 0.058(13) 0.068(14) 0.013(10) 0.031(11) 0.023(10) C72 0.104(19) 0.048(12) 0.028(11) 0.011(9) 0.016(11) -0.004(11) C73 0.055(13) 0.077(15) 0.046(12) 0.018(11) -0.011(10) -0.034(11) C74 0.030(10) 0.050(11) 0.064(13) 0.006(10) -0.015(9) -0.010(8) C75 0.027(8) 0.042(9) 0.031(9) 0.004(7) 0.007(7) 0.007(7) C76 0.039(10) 0.052(11) 0.035(10) 0.015(8) 0.013(8) 0.015(8) C77 0.070(14) 0.053(12) 0.061(14) 0.002(10) 0.027(11) 0.012(10) C78 0.082(16) 0.077(15) 0.039(12) 0.003(11) 0.035(11) 0.007(12) C79 0.077(15) 0.067(14) 0.044(13) 0.007(10) 0.021(11) 0.012(11) C80 0.050(11) 0.050(11) 0.058(13) -0.001(9) 0.033(10) 0.003(9) C81 0.037(10) 0.033(9) 0.029(9) -0.003(7) 0.009(8) 0.003(7) C82 0.037(10) 0.024(8) 0.048(11) -0.001(7) 0.000(9) -0.003(7) C83 0.026(7) 0.030(6) 0.029(7) 0.001(5) 0.007(6) 0.002(5) C84 0.030(7) 0.033(7) 0.035(7) 0.002(6) 0.007(6) 0.003(6) C85 0.053(11) 0.039(10) 0.025(10) -0.011(7) -0.011(8) -0.013(8) C86 0.041(10) 0.025(8) 0.027(10) -0.005(7) 0.004(8) 0.001(7) C87 0.036(9) 0.048(10) 0.022(9) 0.007(7) 0.005(7) -0.012(8) C88 0.019(9) 0.077(14) 0.057(13) 0.018(11) 0.004(9) 0.002(9) C89 0.036(11) 0.12(2) 0.055(14) 0.023(13) 0.007(10) -0.012(12) C90 0.050(8) 0.074(9) 0.057(9) 0.017(8) 0.015(7) 0.004(7) C91 0.049(12) 0.053(13) 0.096(18) 0.025(12) 0.021(12) -0.006(10) C92 0.051(12) 0.041(11) 0.067(14) 0.012(10) 0.004(10) -0.008(9) C93 0.010(8) 0.053(12) 0.093(17) -0.007(11) 0.002(9) -0.017(7) C94 0.016(8) 0.056(11) 0.050(12) 0.005(9) 0.002(8) -0.005(7) C95 0.027(9) 0.055(11) 0.048(12) -0.001(9) -0.002(8) -0.022(8) C96 0.036(10) 0.048(11) 0.052(13) -0.009(9) -0.009(9) -0.004(8) C97 0.083(15) 0.076(15) 0.018(10) -0.005(9) 0.015(10) 0.002(12) C98 0.057(8) 0.049(8) 0.031(8) -0.001(7) -0.006(7) 0.001(7) C99 0.055(13) 0.047(11) 0.053(13) 0.011(10) -0.028(10) 0.003(9) C100 0.023(9) 0.048(10) 0.043(11) 0.010(8) -0.013(8) -0.009(7) C101 0.022(9) 0.042(10) 0.084(16) -0.001(10) 0.010(9) 0.009(7) C102 0.032(7) 0.039(7) 0.035(8) 0.001(6) 0.011(6) 0.004(6) C103 0.027(9) 0.041(10) 0.043(11) 0.000(8) -0.001(8) 0.014(7) C104 0.036(10) 0.053(11) 0.043(11) 0.003(9) 0.007(8) -0.002(8) C105 0.066(14) 0.052(12) 0.052(13) -0.016(10) 0.007(11) -0.003(10) C106 0.076(15) 0.064(13) 0.029(11) -0.008(10) -0.001(10) 0.008(11) C107 0.049(11) 0.055(12) 0.044(12) 0.008(9) 0.003(9) -0.009(9) C108 0.041(10) 0.057(12) 0.043(12) 0.005(9) 0.014(9) -0.012(9) C109 0.032(10) 0.058(12) 0.089(17) -0.049(12) 0.029(11) -0.017(9) C110 0.019(9) 0.054(11) 0.059(14) -0.024(10) 0.012(9) -0.012(8) C111 0.019(8) 0.045(9) 0.029(9) -0.011(7) 0.007(7) -0.003(7) C112 0.034(9) 0.040(10) 0.044(11) -0.012(8) 0.012(8) -0.010(7) C113 0.026(10) 0.061(13) 0.079(16) -0.007(11) 0.009(10) -0.012(9) C114 0.034(10) 0.081(15) 0.041(12) -0.008(10) 0.012(9) -0.010(10) C115 0.024(9) 0.078(14) 0.048(12) -0.025(10) 0.013(8) 0.013(9) C116 0.036(7) 0.051(8) 0.036(8) -0.005(6) 0.007(6) -0.002(6) C117 0.029(7) 0.046(8) 0.050(8) 0.001(7) 0.013(6) 0.005(6) C118 0.007(7) 0.052(10) 0.038(11) 0.015(8) -0.001(7) 0.009(6) C119 0.019(8) 0.065(12) 0.024(9) 0.014(8) 0.003(7) -0.003(8) C120 0.037(10) 0.075(13) 0.027(10) 0.003(9) -0.001(8) 0.004(9) C121 0.033(10) 0.069(13) 0.048(12) -0.004(10) 0.001(9) 0.005(9) C122 0.034(10) 0.079(14) 0.029(10) 0.000(10) 0.002(8) 0.004(9) C123 0.040(11) 0.056(12) 0.049(13) -0.007(10) -0.016(9) 0.001(9) C124 0.027(9) 0.066(13) 0.043(12) 0.001(9) -0.003(8) 0.005(9) C125 0.030(9) 0.037(9) 0.055(12) -0.007(8) 0.004(9) -0.003(7) C126 0.031(9) 0.034(9) 0.031(10) -0.009(7) 0.009(8) -0.002(7) C127 0.047(11) 0.035(9) 0.050(12) -0.014(8) 0.020(9) -0.005(8) C128 0.042(11) 0.052(11) 0.052(12) -0.011(9) 0.019(9) -0.007(9) C129 0.057(12) 0.054(12) 0.053(13) -0.011(9) 0.023(10) -0.012(10) C130 0.068(14) 0.062(13) 0.059(14) -0.029(10) 0.050(12) -0.028(10) C131 0.054(8) 0.063(9) 0.065(9) -0.013(7) 0.026(7) 0.004(7) C132 0.055(12) 0.051(11) 0.058(13) -0.009(9) 0.023(10) 0.008(9) Cl1 0.073(4) 0.066(3) 0.053(3) -0.015(3) 0.031(3) -0.016(3) O1 0.122(15) 0.084(12) 0.093(13) 0.004(10) 0.044(11) -0.050(11) O2 0.088(11) 0.122(14) 0.035(8) 0.008(8) 0.032(8) -0.016(10) O3 0.17(2) 0.100(14) 0.071(12) -0.032(10) 0.017(12) -0.032(13) O4 0.080(12) 0.113(14) 0.088(12) -0.016(10) 0.033(10) -0.004(10) Cl2 0.101(5) 0.050(3) 0.087(4) 0.026(3) 0.059(4) 0.031(3) O5 0.090(13) 0.045(9) 0.24(2) 0.041(12) 0.097(15) 0.032(9) O6 0.073(10) 0.042(8) 0.105(12) 0.012(7) 0.057(9) 0.019(7) O7 0.33(4) 0.106(16) 0.093(15) 0.052(13) 0.11(2) 0.076(19) O8 0.062(11) 0.087(12) 0.135(16) 0.002(11) 0.014(10) -0.003(9) O9 0.079(11) 0.111(14) 0.065(10) -0.023(10) 0.029(9) -0.010(10) C133 0.088(16) 0.070(13) 0.032(11) -0.019(9) 0.029(10) -0.058(12) C134 0.17(3) 0.10(2) 0.09(2) 0.031(18) 0.01(2) 0.06(2) C135 0.071(18) 0.16(3) 0.13(3) -0.06(2) 0.067(18) -0.033(19) C136 0.21(3) 0.032(12) 0.10(2) -0.015(13) 0.10(2) -0.024(16) O10 0.050(8) 0.068(9) 0.077(11) -0.011(8) 0.019(8) -0.011(7) C137 0.071(10) 0.106(11) 0.083(11) -0.007(8) 0.028(8) 0.000(8) C138 0.040(12) 0.086(16) 0.075(16) -0.020(13) 0.014(11) -0.006(11) C139 0.076(16) 0.076(15) 0.058(15) 0.018(12) 0.016(12) -0.031(12) C140 0.095(19) 0.12(2) 0.051(15) 0.031(14) -0.006(13) -0.045(17) C141 0.063(14) 0.078(15) 0.042(12) -0.003(10) 0.008(10) -0.020(11) Cl3 0.081(4) 0.067(3) 0.048(3) 0.004(2) 0.005(3) -0.024(3) Cl4 0.127(6) 0.092(5) 0.059(4) 0.021(3) -0.018(4) -0.032(4) C142 0.09(3) 0.06(2) 0.12(4) -0.05(2) 0.04(3) 0.00(2) Cl5 0.109(9) 0.091(8) 0.124(10) 0.020(7) 0.070(8) -0.026(7) Cl6 0.122(10) 0.096(9) 0.076(8) 0.010(6) 0.020(7) 0.013(7) C143 0.049(14) 0.051(14) 0.048(14) 0.006(9) 0.014(9) -0.004(9) Cl7 0.092(9) 0.123(10) 0.126(10) 0.002(8) 0.039(8) -0.005(7) Cl8 0.151(12) 0.116(11) 0.129(11) -0.006(8) 0.030(8) -0.017(8) O12 0.048(9) 0.035(9) 0.036(9) 0.003(7) 0.009(7) 0.006(7) C144 0.072(16) 0.077(16) 0.080(16) -0.004(10) 0.016(10) 0.010(10) C145 0.042(11) 0.044(11) 0.029(11) 0.002(8) 0.006(8) -0.005(9) C146 0.057(14) 0.073(14) 0.064(14) -0.022(9) 0.018(9) -0.002(9) C147 0.20(4) 0.20(4) 0.20(4) -0.003(10) 0.046(14) 0.001(10) Cl11 0.115(8) 0.098(8) 0.118(8) 0.025(7) 0.049(7) 0.002(7) Cl12 0.098(8) 0.148(10) 0.177(10) 0.026(8) 0.048(8) -0.002(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P2 2.323(4) . yes Au1 P1 2.325(4) . yes Au1 Au4 2.8769(8) . yes Au2 P4 2.327(4) . yes Au2 P3 2.335(4) . yes Au2 Au5 2.9418(9) . yes Au3 P5 2.325(4) . yes Au3 P6 2.329(4) . yes Au3 Au6 2.9041(8) . yes Au4 C117 1.992(19) . ? Au4 C101 2.02(2) . ? Au4 Ag2 2.9194(13) . yes Au4 Ag1 2.9870(13) . yes Au5 C125 2.010(19) . ? Au5 C85 2.040(19) . ? Au5 Ag1 2.9398(14) . yes Au5 Ag2 2.9759(13) . yes Au6 C109 1.96(3) . ? Au6 C93 1.98(2) . ? Au6 Ag1 2.9962(14) . yes Au6 Ag2 3.0121(13) . yes Ag1 C109 2.325(17) . ? Ag1 C125 2.362(16) . ? Ag1 C117 2.405(16) . ? Ag1 C110 2.655(18) . ? Ag2 C85 2.373(16) . ? Ag2 C101 2.406(16) . ? Ag2 C93 2.420(15) . ? Ag2 C94 2.677(16) . ? P1 C84 1.784(16) . ? P1 C1 1.792(17) . ? P1 C7 1.813(17) . ? P2 C25 1.776(15) . ? P2 C19 1.815(15) . ? P2 C13 1.841(15) . ? P3 C28 1.775(16) . ? P3 C29 1.801(15) . ? P3 C35 1.829(17) . ? P4 C53 1.781(16) . ? P4 C47 1.794(16) . ? P4 C41 1.814(17) . ? P5 C56 1.747(16) . ? P5 C57 1.816(16) . ? P5 C63 1.844(14) . ? P6 C81 1.751(17) . ? P6 C69 1.815(14) . ? P6 C75 1.818(16) . ? C1 C6 1.38(2) . ? C1 C2 1.42(2) . ? C2 C3 1.39(3) . ? C2 H2 0.9500 . ? C3 C4 1.37(3) . ? C3 H3 0.9500 . ? C4 C5 1.34(3) . ? C4 H4 0.9500 . ? C5 C6 1.36(3) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.38(2) . ? C7 C12 1.41(2) . ? C8 C9 1.41(3) . ? C8 H8 0.9500 . ? C9 C10 1.41(3) . ? C9 H9 0.9500 . ? C10 C11 1.31(3) . ? C10 H10 0.9500 . ? C11 C12 1.39(2) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.39(2) . ? C13 C18 1.41(2) . ? C14 C15 1.39(2) . ? C14 H14 0.9500 . ? C15 C16 1.41(3) . ? C15 H15 0.9500 . ? C16 C17 1.39(2) . ? C16 H16 0.9500 . ? C17 C18 1.40(2) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C24 1.40(2) . ? C19 C20 1.42(2) . ? C20 C21 1.36(2) . ? C20 H20 0.9500 . ? C21 C22 1.40(3) . ? C21 H21 0.9500 . ? C22 C23 1.39(3) . ? C22 H22 0.9500 . ? C23 C24 1.38(2) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.18(2) . ? C26 C27 1.40(2) . ? C27 C28 1.18(2) . ? C29 C34 1.39(2) . ? C29 C30 1.40(2) . ? C30 C31 1.37(2) . ? C30 H30 0.9500 . ? C31 C32 1.41(2) . ? C31 H31 0.9500 . ? C32 C33 1.40(2) . ? C32 H32 0.9500 . ? C33 C34 1.40(2) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C36 1.37(2) . ? C35 C40 1.38(2) . ? C36 C37 1.40(3) . ? C36 H36 0.9500 . ? C37 C38 1.33(3) . ? C37 H37 0.9500 . ? C38 C39 1.35(3) . ? C38 H38 0.9500 . ? C39 C40 1.38(3) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C41 C46 1.37(2) . ? C41 C42 1.43(2) . ? C42 C43 1.38(3) . ? C42 H42 0.9500 . ? C43 C44 1.38(3) . ? C43 H43 0.9500 . ? C44 C45 1.32(3) . ? C44 H44 0.9500 . ? C45 C46 1.37(3) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C52 1.41(2) . ? C47 C48 1.42(2) . ? C48 C49 1.37(2) . ? C48 H48 0.9500 . ? C49 C50 1.38(2) . ? C49 H49 0.9500 . ? C50 C51 1.37(2) . ? C50 H50 0.9500 . ? C51 C52 1.41(2) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C53 C54 1.19(2) . ? C54 C55 1.38(2) . ? C55 C56 1.22(2) . ? C57 C58 1.39(2) . ? C57 C62 1.40(2) . ? C58 C59 1.38(2) . ? C58 H58 0.9500 . ? C59 C60 1.41(3) . ? C59 H59 0.9500 . ? C60 C61 1.37(3) . ? C60 H60 0.9500 . ? C61 C62 1.38(2) . ? C61 H61 0.9500 . ? C62 H62 0.9500 . ? C63 C68 1.38(2) . ? C63 C64 1.41(2) . ? C64 C65 1.43(2) . ? C64 H64 0.9500 . ? C65 C66 1.37(2) . ? C65 H65 0.9500 . ? C66 C67 1.39(2) . ? C66 H66 0.9500 . ? C67 C68 1.39(2) . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? C69 C70 1.39(2) . ? C69 C74 1.42(2) . ? C70 C71 1.39(3) . ? C70 H70 0.9500 . ? C71 C72 1.39(3) . ? C71 H71 0.9500 . ? C72 C73 1.37(3) . ? C72 H72 0.9500 . ? C73 C74 1.38(2) . ? C73 H73 0.9500 . ? C74 H74 0.9500 . ? C75 C80 1.37(2) . ? C75 C76 1.43(2) . ? C76 C77 1.39(2) . ? C76 H76 0.9500 . ? C77 C78 1.42(3) . ? C77 H77 0.9500 . ? C78 C79 1.33(3) . ? C78 H78 0.9500 . ? C79 C80 1.38(3) . ? C79 H79 0.9500 . ? C80 H80 0.9500 . ? C81 C82 1.21(2) . ? C82 C83 1.39(2) . ? C83 C84 1.21(2) . ? C85 C86 1.19(2) . ? C86 C87 1.44(2) . ? C87 C92 1.41(2) . ? C87 C88 1.42(2) . ? C88 C89 1.35(3) . ? C88 H88 0.9500 . ? C89 C90 1.38(3) . ? C89 H89 0.9500 . ? C90 C91 1.35(3) . ? C90 H90 0.9500 . ? C91 C92 1.39(3) . ? C91 H91 0.9500 . ? C92 H92 0.9500 . ? C93 C94 1.27(3) . ? C94 C95 1.43(3) . ? C95 C96 1.39(3) . ? C95 C100 1.45(2) . ? C96 C97 1.37(3) . ? C96 H96 0.9500 . ? C97 C98 1.38(3) . ? C97 H97 0.9500 . ? C98 C99 1.36(3) . ? C98 H98 0.9500 . ? C99 C100 1.37(3) . ? C99 H99 0.9500 . ? C100 H100 0.9500 . ? C101 C102 1.22(2) . ? C102 C103 1.45(2) . ? C103 C108 1.37(2) . ? C103 C104 1.43(2) . ? C104 C105 1.39(2) . ? C104 H104 0.9500 . ? C105 C106 1.37(3) . ? C105 H105 0.9500 . ? C106 C107 1.40(3) . ? C106 H106 0.9500 . ? C107 C108 1.37(2) . ? C107 H107 0.9500 . ? C108 H108 0.9500 . ? C109 C110 1.27(3) . ? C110 C111 1.46(3) . ? C111 C116 1.38(2) . ? C111 C112 1.39(2) . ? C112 C113 1.42(3) . ? C112 H112 0.9500 . ? C113 C114 1.37(3) . ? C113 H113 0.9500 . ? C114 C115 1.39(3) . ? C114 H114 0.9500 . ? C115 C116 1.37(2) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? C117 C118 1.23(2) . ? C118 C119 1.47(2) . ? C119 C124 1.39(2) . ? C119 C120 1.40(2) . ? C120 C121 1.40(2) . ? C120 H120 0.9500 . ? C121 C122 1.39(3) . ? C121 H121 0.9500 . ? C122 C123 1.37(3) . ? C122 H122 0.9500 . ? C123 C124 1.38(3) . ? C123 H123 0.9500 . ? C124 H124 0.9500 . ? C125 C126 1.23(2) . ? C126 C127 1.44(2) . ? C127 C132 1.39(2) . ? C127 C128 1.42(3) . ? C128 C129 1.37(2) . ? C128 H128 0.9500 . ? C129 C130 1.45(3) . ? C129 H129 0.9500 . ? C130 C131 1.38(3) . ? C130 H130 0.9500 . ? C131 C132 1.39(3) . ? C131 H131 0.9500 . ? C132 H132 0.9500 . ? Cl1 O3 1.386(17) . ? Cl1 O1 1.419(15) . ? Cl1 O2 1.459(15) . ? Cl1 O4 1.503(17) . ? Cl2 O7 1.416(18) . ? Cl2 O6 1.440(15) . ? Cl2 O5 1.447(16) . ? Cl2 O8 1.448(17) . ? O9 C134 1.48(3) . ? O9 C135 1.49(3) . ? C133 C134 1.64(4) . ? C133 H13A 0.9800 . ? C133 H13B 0.9800 . ? C133 H13C 0.9800 . ? C134 H13D 0.9900 . ? C134 H13E 0.9900 . ? C135 C136 1.50(4) . ? C135 H13F 0.9900 . ? C135 H13G 0.9900 . ? C136 H13H 0.9800 . ? C136 H13I 0.9800 . ? C136 H13J 0.9800 . ? O10 C138 1.42(2) . ? O10 C139 1.44(2) . ? C137 C138 1.52(3) . ? C137 H13K 0.9800 . ? C137 H13L 0.9800 . ? C137 H13M 0.9800 . ? C138 H13N 0.9900 . ? C138 H13O 0.9900 . ? C139 C140 1.54(3) . ? C139 H13P 0.9900 . ? C139 H13Q 0.9900 . ? C140 H14A 0.9800 . ? C140 H14B 0.9800 . ? C140 H14C 0.9800 . ? C141 Cl3 1.73(2) . ? C141 Cl4 1.79(2) . ? C141 H14D 0.9900 . ? C141 H14E 0.9900 . ? C142 Cl6 1.77(3) . ? C142 Cl5 1.77(3) . ? C142 H14F 0.9900 . ? C142 H14G 0.9900 . ? C143 Cl7 1.835(15) . ? C143 Cl8 1.835(15) . ? C143 H14H 0.9900 . ? C143 H14I 0.9900 . ? O12 C144 1.165(10) . ? C144 C145 1.51(2) . ? C144 C146 1.515(13) . ? C145 H14J 0.9800 . ? C145 H14K 0.9800 . ? C145 H14L 0.9800 . ? C146 H14M 0.9800 . ? C146 H14N 0.9800 . ? C146 H14O 0.9800 . ? C147 Cl12 1.778(16) . ? C147 Cl11 1.791(16) . ? C147 H14X 0.9900 . ? C147 H14Z 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Au1 P1 176.31(14) . . ? P2 Au1 Au4 89.28(10) . . ? P1 Au1 Au4 94.15(10) . . ? P4 Au2 P3 172.46(14) . . ? P4 Au2 Au5 93.86(10) . . ? P3 Au2 Au5 93.65(10) . . ? P5 Au3 P6 172.61(14) . . ? P5 Au3 Au6 93.60(10) . . ? P6 Au3 Au6 92.71(10) . . ? C117 Au4 C101 177.8(7) . . ? C117 Au4 Au1 81.4(5) . . ? C101 Au4 Au1 96.4(4) . . ? C117 Au4 Ag2 127.2(5) . . ? C101 Au4 Ag2 54.7(5) . . ? Au1 Au4 Ag2 145.29(3) . . ? C117 Au4 Ag1 53.3(5) . . ? C101 Au4 Ag1 128.8(4) . . ? Au1 Au4 Ag1 133.06(4) . . ? Ag2 Au4 Ag1 80.68(4) . . ? C125 Au5 C85 177.5(6) . . ? C125 Au5 Ag1 53.0(5) . . ? C85 Au5 Ag1 128.9(5) . . ? C125 Au5 Au2 80.9(5) . . ? C85 Au5 Au2 96.9(5) . . ? Ag1 Au5 Au2 133.24(4) . . ? C125 Au5 Ag2 129.9(5) . . ? C85 Au5 Ag2 52.5(4) . . ? Ag1 Au5 Ag2 80.54(4) . . ? Au2 Au5 Ag2 145.44(4) . . ? C109 Au6 C93 177.7(7) . . ? C109 Au6 Au3 80.0(5) . . ? C93 Au6 Au3 102.0(4) . . ? C109 Au6 Ag1 50.9(5) . . ? C93 Au6 Ag1 127.6(5) . . ? Au3 Au6 Ag1 127.98(3) . . ? C109 Au6 Ag2 124.6(5) . . ? C93 Au6 Ag2 53.2(4) . . ? Au3 Au6 Ag2 152.88(4) . . ? Ag1 Au6 Ag2 79.05(4) . . ? C109 Ag1 C125 126.4(6) . . ? C109 Ag1 C117 116.6(6) . . ? C125 Ag1 C117 116.9(6) . . ? C109 Ag1 C110 28.5(6) . . ? C125 Ag1 C110 131.0(6) . . ? C117 Ag1 C110 105.5(6) . . ? C109 Ag1 Au5 125.0(7) . . ? C125 Ag1 Au5 42.9(5) . . ? C117 Ag1 Au5 98.4(4) . . ? C110 Ag1 Au5 151.6(4) . . ? C109 Ag1 Au4 95.8(4) . . ? C125 Ag1 Au4 123.0(4) . . ? C117 Ag1 Au4 41.6(5) . . ? C110 Ag1 Au4 104.8(4) . . ? Au5 Ag1 Au4 83.06(4) . . ? C109 Ag1 Au6 40.9(6) . . ? C125 Ag1 Au6 106.2(4) . . ? C117 Ag1 Au6 119.8(4) . . ? C110 Ag1 Au6 69.4(4) . . ? Au5 Ag1 Au6 85.51(4) . . ? Au4 Ag1 Au6 80.26(4) . . ? C85 Ag2 C101 124.6(6) . . ? C85 Ag2 C93 123.1(6) . . ? C101 Ag2 C93 112.2(6) . . ? C85 Ag2 C94 111.8(6) . . ? C101 Ag2 C94 117.2(6) . . ? C93 Ag2 C94 28.4(6) . . ? C85 Ag2 Au4 103.0(4) . . ? C101 Ag2 Au4 43.1(5) . . ? C93 Ag2 Au4 119.0(5) . . ? C94 Ag2 Au4 143.2(4) . . ? C85 Ag2 Au5 43.0(5) . . ? C101 Ag2 Au5 125.3(5) . . ? C93 Ag2 Au5 103.3(5) . . ? C94 Ag2 Au5 113.9(4) . . ? Au4 Ag2 Au5 83.61(4) . . ? C85 Ag2 Au6 125.1(5) . . ? C101 Ag2 Au6 95.8(4) . . ? C93 Ag2 Au6 41.0(6) . . ? C94 Ag2 Au6 69.4(4) . . ? Au4 Ag2 Au6 81.08(3) . . ? Au5 Ag2 Au6 84.60(4) . . ? C84 P1 C1 106.1(7) . . ? C84 P1 C7 104.5(7) . . ? C1 P1 C7 105.6(8) . . ? C84 P1 Au1 109.9(5) . . ? C1 P1 Au1 113.6(5) . . ? C7 P1 Au1 116.2(6) . . ? C25 P2 C19 105.1(7) . . ? C25 P2 C13 102.4(7) . . ? C19 P2 C13 109.4(7) . . ? C25 P2 Au1 108.8(5) . . ? C19 P2 Au1 114.8(5) . . ? C13 P2 Au1 115.2(5) . . ? C28 P3 C29 103.8(7) . . ? C28 P3 C35 104.8(7) . . ? C29 P3 C35 110.0(7) . . ? C28 P3 Au2 110.1(5) . . ? C29 P3 Au2 112.5(5) . . ? C35 P3 Au2 114.8(5) . . ? C53 P4 C47 104.5(7) . . ? C53 P4 C41 104.5(8) . . ? C47 P4 C41 110.1(7) . . ? C53 P4 Au2 110.1(5) . . ? C47 P4 Au2 111.5(5) . . ? C41 P4 Au2 115.4(5) . . ? C56 P5 C57 104.5(8) . . ? C56 P5 C63 103.8(7) . . ? C57 P5 C63 107.0(6) . . ? C56 P5 Au3 110.7(5) . . ? C57 P5 Au3 112.6(5) . . ? C63 P5 Au3 117.2(5) . . ? C81 P6 C69 105.5(7) . . ? C81 P6 C75 105.7(7) . . ? C69 P6 C75 103.8(7) . . ? C81 P6 Au3 108.2(5) . . ? C69 P6 Au3 115.7(5) . . ? C75 P6 Au3 117.0(5) . . ? C6 C1 C2 118.2(16) . . ? C6 C1 P1 119.7(12) . . ? C2 C1 P1 121.8(13) . . ? C3 C2 C1 118.5(17) . . ? C3 C2 H2 120.7 . . ? C1 C2 H2 120.7 . . ? C4 C3 C2 120.4(17) . . ? C4 C3 H3 119.8 . . ? C2 C3 H3 119.8 . . ? C5 C4 C3 121.0(18) . . ? C5 C4 H4 119.5 . . ? C3 C4 H4 119.5 . . ? C4 C5 C6 120.5(19) . . ? C4 C5 H5 119.7 . . ? C6 C5 H5 119.7 . . ? C5 C6 C1 121.2(17) . . ? C5 C6 H6 119.4 . . ? C1 C6 H6 119.4 . . ? C8 C7 C12 119.1(18) . . ? C8 C7 P1 122.6(15) . . ? C12 C7 P1 118.1(13) . . ? C7 C8 C9 120(2) . . ? C7 C8 H8 120.0 . . ? C9 C8 H8 120.0 . . ? C8 C9 C10 119(2) . . ? C8 C9 H9 120.5 . . ? C10 C9 H9 120.5 . . ? C11 C10 C9 120(2) . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C10 C11 C12 123(2) . . ? C10 C11 H11 118.7 . . ? C12 C11 H11 118.7 . . ? C11 C12 C7 119(2) . . ? C11 C12 H12 120.5 . . ? C7 C12 H12 120.5 . . ? C14 C13 C18 121.4(14) . . ? C14 C13 P2 119.0(12) . . ? C18 C13 P2 119.5(12) . . ? C13 C14 C15 118.0(16) . . ? C13 C14 H14 121.0 . . ? C15 C14 H14 121.0 . . ? C14 C15 C16 122.3(17) . . ? C14 C15 H15 118.9 . . ? C16 C15 H15 118.9 . . ? C17 C16 C15 118.7(16) . . ? C17 C16 H16 120.7 . . ? C15 C16 H16 120.7 . . ? C16 C17 C18 120.5(16) . . ? C16 C17 H17 119.7 . . ? C18 C17 H17 119.7 . . ? C17 C18 C13 119.0(15) . . ? C17 C18 H18 120.5 . . ? C13 C18 H18 120.5 . . ? C24 C19 C20 118.8(14) . . ? C24 C19 P2 123.5(12) . . ? C20 C19 P2 117.7(12) . . ? C21 C20 C19 119.8(16) . . ? C21 C20 H20 120.1 . . ? C19 C20 H20 120.1 . . ? C20 C21 C22 121.5(17) . . ? C20 C21 H21 119.3 . . ? C22 C21 H21 119.3 . . ? C23 C22 C21 118.9(17) . . ? C23 C22 H22 120.6 . . ? C21 C22 H22 120.6 . . ? C24 C23 C22 120.7(18) . . ? C24 C23 H23 119.6 . . ? C22 C23 H23 119.6 . . ? C23 C24 C19 120.3(16) . . ? C23 C24 H24 119.9 . . ? C19 C24 H24 119.9 . . ? C26 C25 P2 178.6(16) . . ? C25 C26 C27 176.5(17) . . ? C28 C27 C26 177.5(19) . . ? C27 C28 P3 175.8(15) . . ? C34 C29 C30 119.3(15) . . ? C34 C29 P3 120.1(12) . . ? C30 C29 P3 120.5(11) . . ? C31 C30 C29 120.9(15) . . ? C31 C30 H30 119.6 . . ? C29 C30 H30 119.6 . . ? C30 C31 C32 120.7(16) . . ? C30 C31 H31 119.7 . . ? C32 C31 H31 119.7 . . ? C33 C32 C31 118.8(17) . . ? C33 C32 H32 120.6 . . ? C31 C32 H32 120.6 . . ? C34 C33 C32 119.9(17) . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C29 C34 C33 120.4(16) . . ? C29 C34 H34 119.8 . . ? C33 C34 H34 119.8 . . ? C36 C35 C40 118.1(17) . . ? C36 C35 P3 118.6(13) . . ? C40 C35 P3 123.2(14) . . ? C35 C36 C37 118.2(19) . . ? C35 C36 H36 120.9 . . ? C37 C36 H36 120.9 . . ? C38 C37 C36 123(2) . . ? C38 C37 H37 118.4 . . ? C36 C37 H37 118.4 . . ? C37 C38 C39 119.1(19) . . ? C37 C38 H38 120.5 . . ? C39 C38 H38 120.5 . . ? C38 C39 C40 120(2) . . ? C38 C39 H39 120.2 . . ? C40 C39 H39 120.2 . . ? C39 C40 C35 122(2) . . ? C39 C40 H40 119.2 . . ? C35 C40 H40 119.2 . . ? C46 C41 C42 119.2(16) . . ? C46 C41 P4 118.7(13) . . ? C42 C41 P4 121.8(13) . . ? C43 C42 C41 117.1(18) . . ? C43 C42 H42 121.5 . . ? C41 C42 H42 121.5 . . ? C42 C43 C44 120.2(19) . . ? C42 C43 H43 119.9 . . ? C44 C43 H43 119.9 . . ? C45 C44 C43 123(2) . . ? C45 C44 H44 118.5 . . ? C43 C44 H44 118.5 . . ? C44 C45 C46 118(2) . . ? C44 C45 H45 120.9 . . ? C46 C45 H45 120.9 . . ? C45 C46 C41 122.1(18) . . ? C45 C46 H46 118.9 . . ? C41 C46 H46 118.9 . . ? C52 C47 C48 117.1(15) . . ? C52 C47 P4 120.9(12) . . ? C48 C47 P4 121.8(12) . . ? C49 C48 C47 120.4(15) . . ? C49 C48 H48 119.8 . . ? C47 C48 H48 119.8 . . ? C48 C49 C50 120.9(16) . . ? C48 C49 H49 119.6 . . ? C50 C49 H49 119.6 . . ? C51 C50 C49 121.1(16) . . ? C51 C50 H50 119.4 . . ? C49 C50 H50 119.4 . . ? C50 C51 C52 119.0(16) . . ? C50 C51 H51 120.5 . . ? C52 C51 H51 120.5 . . ? C51 C52 C47 121.4(17) . . ? C51 C52 H52 119.3 . . ? C47 C52 H52 119.3 . . ? C54 C53 P4 174.4(15) . . ? C53 C54 C55 178.9(18) . . ? C56 C55 C54 177.5(17) . . ? C55 C56 P5 175.6(16) . . ? C58 C57 C62 119.8(15) . . ? C58 C57 P5 117.5(12) . . ? C62 C57 P5 122.7(12) . . ? C59 C58 C57 119.1(16) . . ? C59 C58 H58 120.4 . . ? C57 C58 H58 120.4 . . ? C58 C59 C60 121.1(18) . . ? C58 C59 H59 119.5 . . ? C60 C59 H59 119.5 . . ? C61 C60 C59 119.2(18) . . ? C61 C60 H60 120.4 . . ? C59 C60 H60 120.4 . . ? C60 C61 C62 120.4(16) . . ? C60 C61 H61 119.8 . . ? C62 C61 H61 119.8 . . ? C61 C62 C57 120.3(16) . . ? C61 C62 H62 119.9 . . ? C57 C62 H62 119.9 . . ? C68 C63 C64 121.8(14) . . ? C68 C63 P5 120.0(12) . . ? C64 C63 P5 118.2(11) . . ? C63 C64 C65 117.9(15) . . ? C63 C64 H64 121.1 . . ? C65 C64 H64 121.1 . . ? C66 C65 C64 119.3(16) . . ? C66 C65 H65 120.3 . . ? C64 C65 H65 120.3 . . ? C65 C66 C67 121.7(16) . . ? C65 C66 H66 119.2 . . ? C67 C66 H66 119.2 . . ? C68 C67 C66 120.2(15) . . ? C68 C67 H67 119.9 . . ? C66 C67 H67 119.9 . . ? C63 C68 C67 119.0(16) . . ? C63 C68 H68 120.5 . . ? C67 C68 H68 120.5 . . ? C70 C69 C74 118.7(14) . . ? C70 C69 P6 123.7(12) . . ? C74 C69 P6 117.6(12) . . ? C69 C70 C71 121.0(17) . . ? C69 C70 H70 119.5 . . ? C71 C70 H70 119.5 . . ? C72 C71 C70 118.3(18) . . ? C72 C71 H71 120.9 . . ? C70 C71 H71 120.9 . . ? C73 C72 C71 122.1(19) . . ? C73 C72 H72 119.0 . . ? C71 C72 H72 119.0 . . ? C72 C73 C74 119.8(19) . . ? C72 C73 H73 120.1 . . ? C74 C73 H73 120.1 . . ? C73 C74 C69 120.1(17) . . ? C73 C74 H74 119.9 . . ? C69 C74 H74 119.9 . . ? C80 C75 C76 119.5(15) . . ? C80 C75 P6 122.5(13) . . ? C76 C75 P6 118.0(12) . . ? C77 C76 C75 118.7(16) . . ? C77 C76 H76 120.7 . . ? C75 C76 H76 120.7 . . ? C76 C77 C78 119.4(18) . . ? C76 C77 H77 120.3 . . ? C78 C77 H77 120.3 . . ? C79 C78 C77 120.6(18) . . ? C79 C78 H78 119.7 . . ? C77 C78 H78 119.7 . . ? C78 C79 C80 121(2) . . ? C78 C79 H79 119.6 . . ? C80 C79 H79 119.6 . . ? C75 C80 C79 120.9(18) . . ? C75 C80 H80 119.6 . . ? C79 C80 H80 119.6 . . ? C82 C81 P6 171.7(14) . . ? C81 C82 C83 178.0(19) . . ? C84 C83 C82 178.3(18) . . ? C83 C84 P1 175.5(15) . . ? C86 C85 Au5 176.8(15) . . ? C86 C85 Ag2 93.3(11) . . ? Au5 C85 Ag2 84.4(6) . . ? C85 C86 C87 173.5(17) . . ? C92 C87 C88 119.2(16) . . ? C92 C87 C86 119.5(16) . . ? C88 C87 C86 121.2(14) . . ? C89 C88 C87 120.4(18) . . ? C89 C88 H88 119.8 . . ? C87 C88 H88 119.8 . . ? C88 C89 C90 121(2) . . ? C88 C89 H89 119.7 . . ? C90 C89 H89 119.7 . . ? C91 C90 C89 119(2) . . ? C91 C90 H90 120.4 . . ? C89 C90 H90 120.4 . . ? C90 C91 C92 123.6(19) . . ? C90 C91 H91 118.2 . . ? C92 C91 H91 118.2 . . ? C91 C92 C87 116.8(19) . . ? C91 C92 H92 121.6 . . ? C87 C92 H92 121.6 . . ? C94 C93 Au6 172.8(13) . . ? C94 C93 Ag2 87.1(11) . . ? Au6 C93 Ag2 85.7(7) . . ? C93 C94 C95 178(2) . . ? C93 C94 Ag2 64.5(10) . . ? C95 C94 Ag2 115.4(10) . . ? C96 C95 C94 122.1(18) . . ? C96 C95 C100 117.8(17) . . ? C94 C95 C100 119.9(17) . . ? C97 C96 C95 121.3(19) . . ? C97 C96 H96 119.4 . . ? C95 C96 H96 119.4 . . ? C96 C97 C98 119.3(18) . . ? C96 C97 H97 120.4 . . ? C98 C97 H97 120.4 . . ? C99 C98 C97 122.1(19) . . ? C99 C98 H98 118.9 . . ? C97 C98 H98 118.9 . . ? C98 C99 C100 120.2(18) . . ? C98 C99 H99 119.9 . . ? C100 C99 H99 119.9 . . ? C99 C100 C95 119.3(18) . . ? C99 C100 H100 120.4 . . ? C95 C100 H100 120.4 . . ? C102 C101 Au4 175.9(16) . . ? C102 C101 Ag2 96.9(13) . . ? Au4 C101 Ag2 82.1(6) . . ? C101 C102 C103 176.1(18) . . ? C108 C103 C104 118.8(16) . . ? C108 C103 C102 122.9(16) . . ? C104 C103 C102 118.3(16) . . ? C105 C104 C103 118.2(17) . . ? C105 C104 H104 120.9 . . ? C103 C104 H104 120.9 . . ? C106 C105 C104 122.1(19) . . ? C106 C105 H105 119.0 . . ? C104 C105 H105 119.0 . . ? C105 C106 C107 118.7(18) . . ? C105 C106 H106 120.7 . . ? C107 C106 H106 120.7 . . ? C108 C107 C106 120.3(18) . . ? C108 C107 H107 119.9 . . ? C106 C107 H107 119.9 . . ? C107 C108 C103 121.7(17) . . ? C107 C108 H108 119.1 . . ? C103 C108 H108 119.1 . . ? C110 C109 Au6 177.9(15) . . ? C110 C109 Ag1 90.3(12) . . ? Au6 C109 Ag1 88.2(8) . . ? C109 C110 C111 176.5(18) . . ? C109 C110 Ag1 61.1(11) . . ? C111 C110 Ag1 121.3(11) . . ? C116 C111 C112 120.8(16) . . ? C116 C111 C110 120.9(16) . . ? C112 C111 C110 118.3(14) . . ? C111 C112 C113 117.0(16) . . ? C111 C112 H112 121.5 . . ? C113 C112 H112 121.5 . . ? C114 C113 C112 122.4(19) . . ? C114 C113 H113 118.8 . . ? C112 C113 H113 118.8 . . ? C113 C114 C115 118.2(19) . . ? C113 C114 H114 120.9 . . ? C115 C114 H114 120.9 . . ? C116 C115 C114 121.1(17) . . ? C116 C115 H115 119.5 . . ? C114 C115 H115 119.5 . . ? C115 C116 C111 120.5(17) . . ? C115 C116 H116 119.7 . . ? C111 C116 H116 119.7 . . ? C118 C117 Au4 176.4(14) . . ? C118 C117 Ag1 91.4(11) . . ? Au4 C117 Ag1 85.0(6) . . ? C117 C118 C119 178.5(18) . . ? C124 C119 C120 118.3(16) . . ? C124 C119 C118 122.7(15) . . ? C120 C119 C118 119.0(16) . . ? C119 C120 C121 119.8(19) . . ? C119 C120 H120 120.1 . . ? C121 C120 H120 120.1 . . ? C122 C121 C120 120.3(19) . . ? C122 C121 H121 119.9 . . ? C120 C121 H121 119.9 . . ? C123 C122 C121 120.2(18) . . ? C123 C122 H122 119.9 . . ? C121 C122 H122 119.9 . . ? C122 C123 C124 119.6(19) . . ? C122 C123 H123 120.2 . . ? C124 C123 H123 120.2 . . ? C123 C124 C119 121.8(18) . . ? C123 C124 H124 119.1 . . ? C119 C124 H124 119.1 . . ? C126 C125 Au5 179.5(15) . . ? C126 C125 Ag1 95.4(12) . . ? Au5 C125 Ag1 84.1(6) . . ? C125 C126 C127 173.7(17) . . ? C132 C127 C128 121.5(17) . . ? C132 C127 C126 118.2(17) . . ? C128 C127 C126 120.3(16) . . ? C129 C128 C127 120.4(18) . . ? C129 C128 H128 119.8 . . ? C127 C128 H128 119.8 . . ? C128 C129 C130 117.6(19) . . ? C128 C129 H129 121.2 . . ? C130 C129 H129 121.2 . . ? C131 C130 C129 121.1(17) . . ? C131 C130 H130 119.4 . . ? C129 C130 H130 119.4 . . ? C130 C131 C132 120.3(19) . . ? C130 C131 H131 119.8 . . ? C132 C131 H131 119.8 . . ? C127 C132 C131 119.0(19) . . ? C127 C132 H132 120.5 . . ? C131 C132 H132 120.5 . . ? O3 Cl1 O1 112.2(12) . . ? O3 Cl1 O2 110.5(11) . . ? O1 Cl1 O2 108.5(10) . . ? O3 Cl1 O4 107.0(12) . . ? O1 Cl1 O4 108.0(11) . . ? O2 Cl1 O4 110.5(9) . . ? O7 Cl2 O6 109.2(11) . . ? O7 Cl2 O5 110.6(14) . . ? O6 Cl2 O5 111.1(12) . . ? O7 Cl2 O8 109.0(16) . . ? O6 Cl2 O8 109.2(10) . . ? O5 Cl2 O8 107.6(10) . . ? C134 O9 C135 113(2) . . ? C134 C133 H13A 109.5 . . ? C134 C133 H13B 109.5 . . ? H13A C133 H13B 109.5 . . ? C134 C133 H13C 109.5 . . ? H13A C133 H13C 109.5 . . ? H13B C133 H13C 109.5 . . ? O9 C134 C133 100(2) . . ? O9 C134 H13D 111.8 . . ? C133 C134 H13D 111.8 . . ? O9 C134 H13E 111.8 . . ? C133 C134 H13E 111.8 . . ? H13D C134 H13E 109.5 . . ? O9 C135 C136 112(2) . . ? O9 C135 H13F 109.1 . . ? C136 C135 H13F 109.1 . . ? O9 C135 H13G 109.1 . . ? C136 C135 H13G 109.1 . . ? H13F C135 H13G 107.9 . . ? C135 C136 H13H 109.5 . . ? C135 C136 H13I 109.5 . . ? H13H C136 H13I 109.5 . . ? C135 C136 H13J 109.5 . . ? H13H C136 H13J 109.5 . . ? H13I C136 H13J 109.5 . . ? C138 O10 C139 110.6(15) . . ? C138 C137 H13K 109.5 . . ? C138 C137 H13L 109.5 . . ? H13K C137 H13L 109.5 . . ? C138 C137 H13M 109.5 . . ? H13K C137 H13M 109.5 . . ? H13L C137 H13M 109.5 . . ? O10 C138 C137 108.4(17) . . ? O10 C138 H13N 110.0 . . ? C137 C138 H13N 110.0 . . ? O10 C138 H13O 110.0 . . ? C137 C138 H13O 110.0 . . ? H13N C138 H13O 108.4 . . ? O10 C139 C140 108.2(17) . . ? O10 C139 H13P 110.1 . . ? C140 C139 H13P 110.1 . . ? O10 C139 H13Q 110.1 . . ? C140 C139 H13Q 110.1 . . ? H13P C139 H13Q 108.4 . . ? 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 . . ? Cl3 C141 Cl4 111.5(11) . . ? Cl3 C141 H14D 109.3 . . ? Cl4 C141 H14D 109.3 . . ? Cl3 C141 H14E 109.3 . . ? Cl4 C141 H14E 109.3 . . ? H14D C141 H14E 108.0 . . ? Cl6 C142 Cl5 117(3) . . ? Cl6 C142 H14F 107.9 . . ? Cl5 C142 H14F 107.9 . . ? Cl6 C142 H14G 107.9 . . ? Cl5 C142 H14G 107.9 . . ? H14F C142 H14G 107.2 . . ? Cl7 C143 Cl8 109.0(18) . . ? Cl7 C143 H14H 109.9 . . ? Cl8 C143 H14H 109.9 . . ? Cl7 C143 H14I 109.9 . . ? Cl8 C143 H14I 109.9 . . ? H14H C143 H14I 108.3 . . ? O12 C144 C145 127.5(13) . . ? O12 C144 C146 129.4(17) . . ? C145 C144 C146 103.1(16) . . ? Cl12 C147 Cl11 104.1(17) . . ? Cl12 C147 H14X 110.9 . . ? Cl11 C147 H14X 110.9 . . ? Cl12 C147 H14Z 110.9 . . ? Cl11 C147 H14Z 110.9 . . ? H14X C147 H14Z 109.0 . . ? _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.964 _refine_diff_density_max 2.954 _refine_diff_density_min -2.144 _refine_diff_density_rms 0.263 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.073 0.001 0.314 213 47 ' ' 2 -0.073 -0.001 0.686 213 47 ' ' 3 -0.011 0.328 0.132 21 5 ' ' 4 0.011 0.672 0.868 21 5 ' ' 5 0.427 0.501 0.186 213 47 ' ' 6 0.573 0.499 0.814 213 46 ' ' 7 0.489 0.172 0.632 21 5 ' ' 8 0.511 0.828 0.368 21 5 ' ' _platon_squeeze_details ; The contribution of the disordered solvent to the calculated structure factors was taken into account with the BYPASS algorithm (van der Sluis & Spek, 1990), implemented as the SQUEEZE option in PLATON (Spek, 2003). ; # start Validation Reply Form _vrf_PUBL366_GLOBAL ; PROBLEM: Short? C(sp?)-C(sp?) Bond C85 - C86 ... 1.19 Ang. RESPONSE: This is a triple carbon-carbon bond. ; _vrf_PUBL601_GLOBAL ; PROBLEM: Structure Contains Solvent Accessible VOIDS of . 203.00 A**3 RESPONSE: Missing solvent has been taken into account by using SQUEEZE routine. ; # end Validation Reply Form #===END======================================================================== data_2 _database_code_depnum_ccdc_archive 'CCDC 779526' #TrackingRef 'all.cif.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C102 H72 Au3 P6, C96 H60 Au6 Cu6, 2(C3 H6 O), 3(F6 P)' _chemical_formula_sum 'C204 H144 Au9 Cu6 F18 O2 P9' _chemical_formula_weight 5401.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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' _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 43.1517(5) _cell_length_b 25.1541(3) _cell_length_c 39.4692(5) _cell_angle_alpha 90.00 _cell_angle_beta 110.1053(6) _cell_angle_gamma 90.00 _cell_volume 40230.9(8) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 49723 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 25.68 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.784 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 20528 _exptl_absorpt_coefficient_mu 7.292 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2372 _exptl_absorpt_correction_T_max 0.3219 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _publ_section_exptl_refinement ; The crystal under investigation was diffracting weakly. Furthermore, the crystal was unstable and some solvent of crystallization was missing. Due to the poor data quality the structure is used SOLELY as supporting material. Only two acetone molecules were included in the final structure model. These molecules were disordered over two sites with equal occupancies. Considerable amount of solvent of crystallization is missing. Due to the large voids (485 \%A^3^), calculation of the contribution of the missing solvent to the calculated structure factors by using the SQUEEZE routine of PLATON (Spek, 2003) was not succesfull. Because of the low data quality a large number of geometric and displacement contraints and restraints were used. One of the PF~6~^-^ anions was disordered over two sites with equal occupancy. Several phenyl rings were at least sligthly disordered, but no disorder models were used in the final refinement. Hydrogen atoms were positioned geometrically and constrained to ride on their parent atoms, with C---H = 0.95-0.98 \%A, and U~iso~ = 1.2-1.5 U~eq~(parent atom). The highest peak is located 0.83 \%A from atom C117 and the deepest hole is located 1.60 \%A from atom Au8. ; _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 153801 _diffrn_reflns_av_R_equivalents 0.0623 _diffrn_reflns_av_sigmaI/netI 0.0789 _diffrn_reflns_limit_h_min -48 _diffrn_reflns_limit_h_max 51 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_theta_min 1.00 _diffrn_reflns_theta_max 25.00 _reflns_number_total 34041 _reflns_number_gt 21464 _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.3.2d (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^)+(0.1655P)^2^+1477.7440P] 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 34041 _refine_ls_number_parameters 1738 _refine_ls_number_restraints 1461 _refine_ls_R_factor_all 0.1428 _refine_ls_R_factor_gt 0.0907 _refine_ls_wR_factor_ref 0.2983 _refine_ls_wR_factor_gt 0.2577 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.016 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.490238(18) 0.57828(3) 0.62739(2) 0.0496(2) Uani 1 1 d . . . Au2 Au 0.607802(18) 1.04223(3) 0.630387(19) 0.0474(2) Uani 1 1 d . . . Au3 Au 0.779777(19) 0.63547(3) 0.62453(2) 0.0531(2) Uani 1 1 d . . . Au4 Au 0.54705(2) 0.65513(3) 0.63153(2) 0.0594(2) Uani 1 1 d . . . Au5 Au 0.61852(2) 0.92312(3) 0.63338(3) 0.0654(3) Uani 1 1 d . . . Au6 Au 0.71554(2) 0.68515(4) 0.62536(2) 0.0609(2) Uani 1 1 d . . . Au7 Au 0.58763(2) 0.78661(4) 0.63161(2) 0.0619(2) Uani 1 1 d . . . Au8 Au 0.66127(2) 0.79827(4) 0.62786(3) 0.0693(3) Uani 1 1 d . . . Au9 Au 0.63040(2) 0.68164(4) 0.62867(2) 0.0662(3) Uani 1 1 d . . . Cu1 Cu 0.64681(7) 0.84447(10) 0.68450(7) 0.0662(7) Uani 1 1 d . . . Cu2 Cu 0.68937(6) 0.70962(11) 0.68143(7) 0.0621(7) Uani 1 1 d . . . Cu3 Cu 0.60005(6) 0.71067(11) 0.68523(7) 0.0618(7) Uani 1 1 d . . . Cu4 Cu 0.59830(7) 0.84340(12) 0.57711(8) 0.0720(8) Uani 1 1 d . . . Cu5 Cu 0.65739(7) 0.72594(16) 0.57303(8) 0.0892(10) Uani 1 1 d . . . Cu6 Cu 0.56871(7) 0.69527(14) 0.57665(8) 0.0796(9) Uani 1 1 d . . . P1 P 0.45031(12) 0.6341(2) 0.59064(14) 0.0526(13) Uani 1 1 d . . . P2 P 0.57181(13) 1.0422(2) 0.66198(14) 0.0521(12) Uani 1 1 d . . . P3 P 0.63980(13) 1.0542(2) 0.59478(13) 0.0480(12) Uani 1 1 d . . . P4 P 0.81300(13) 0.6950(2) 0.66550(13) 0.0515(12) Uani 1 1 d . . . P5 P 0.75383(13) 0.5688(2) 0.58468(15) 0.0582(14) Uani 1 1 d . . . P6 P 0.52372(12) 0.5134(2) 0.66233(14) 0.0509(12) Uani 1 1 d . . . P9 P 0.85944(17) 0.9263(2) 0.64026(18) 0.0748(18) Uani 1 1 d . . . P10 P 0.60342(14) 0.3177(2) 0.63767(16) 0.0632(15) Uani 1 1 d . . . P7 P 0.2270(4) 0.7482(6) 0.4342(5) 0.093(5) Uani 0.50 1 d P . . F1 F 0.2104(10) 0.7745(16) 0.4580(11) 0.137(13) Uani 0.50 1 d PU . . F2 F 0.2413(8) 0.7201(13) 0.4079(8) 0.099(9) Uani 0.50 1 d PU . . F3 F 0.1963(8) 0.7215(13) 0.4159(8) 0.101(9) Uani 0.50 1 d PU . . F4 F 0.2185(6) 0.7952(11) 0.4108(7) 0.082(7) Uani 0.50 1 d PU . . F5 F 0.2600(10) 0.7695(16) 0.4563(10) 0.133(12) Uani 0.50 1 d PU . . F6 F 0.2353(10) 0.6976(16) 0.4604(10) 0.129(12) Uani 0.50 1 d PU . . P8 P 0.4253(2) 1.0071(4) 0.6338(3) 0.049(2) Uani 0.50 1 d PU . . F7 F 0.3937(6) 1.0372(10) 0.6353(6) 0.070(6) Uani 0.50 1 d PU . . F8 F 0.4570(7) 0.9790(12) 0.6332(8) 0.095(9) Uani 0.50 1 d PU . . F9 F 0.4027(7) 0.9781(13) 0.5992(8) 0.095(8) Uani 0.50 1 d PU . . F10 F 0.4300(9) 1.0523(15) 0.6108(10) 0.122(11) Uani 0.50 1 d PU . . F11 F 0.4432(8) 1.0383(13) 0.6641(9) 0.103(9) Uani 0.50 1 d PU . . F12 F 0.4171(7) 0.9660(11) 0.6582(8) 0.088(8) Uani 0.50 1 d PU . . F13 F 0.8834(4) 0.8932(7) 0.6711(5) 0.112(5) Uani 1 1 d U . . F14 F 0.8367(5) 0.9594(7) 0.6080(5) 0.129(6) Uani 1 1 d U . . F15 F 0.8547(5) 0.9661(8) 0.6676(5) 0.139(7) Uani 1 1 d U . . F16 F 0.8905(4) 0.9627(7) 0.6399(5) 0.109(5) Uani 1 1 d U . . F17 F 0.8697(5) 0.8846(8) 0.6148(5) 0.140(7) Uani 1 1 d U . . F18 F 0.8302(4) 0.8902(7) 0.6402(5) 0.122(6) Uani 1 1 d U . . F19 F 0.5992(5) 0.3797(7) 0.6340(5) 0.126(6) Uani 1 1 d U . . F20 F 0.6062(4) 0.2537(6) 0.6405(4) 0.100(5) Uani 1 1 d U . . F21 F 0.6150(5) 0.3156(7) 0.6044(5) 0.122(6) Uani 1 1 d U . . F22 F 0.6402(4) 0.3178(8) 0.6619(5) 0.129(6) Uani 1 1 d U . . F23 F 0.5900(5) 0.3177(8) 0.6701(5) 0.127(6) Uani 1 1 d U . . F24 F 0.5649(4) 0.3109(7) 0.6126(5) 0.119(5) Uani 1 1 d U . . C1 C 0.4113(5) 0.6332(8) 0.5983(6) 0.059(5) Uani 1 1 d U . . C2 C 0.3913(5) 0.6787(9) 0.5909(6) 0.064(6) Uani 1 1 d U . . H2 H 0.3986 0.7110 0.5836 0.077 Uiso 1 1 calc R . . C3 C 0.3615(7) 0.6750(11) 0.5944(7) 0.085(7) Uani 1 1 d U . . H3 H 0.3463 0.7037 0.5869 0.102 Uiso 1 1 calc R . . C4 C 0.3528(7) 0.6307(11) 0.6085(7) 0.088(8) Uani 1 1 d U . . H4 H 0.3320 0.6298 0.6116 0.106 Uiso 1 1 calc R . . C5 C 0.3714(6) 0.5907(10) 0.6177(6) 0.071(6) Uani 1 1 d U . . H5 H 0.3642 0.5603 0.6272 0.085 Uiso 1 1 calc R . . C6 C 0.4023(7) 0.5903(11) 0.6141(7) 0.089(8) Uani 1 1 d U . . H6 H 0.4169 0.5610 0.6224 0.106 Uiso 1 1 calc R . . C7 C 0.4383(5) 0.6226(8) 0.5435(6) 0.060(5) Uani 1 1 d U . . C8 C 0.4253(6) 0.6609(10) 0.5188(7) 0.077(7) Uani 1 1 d U . . H8 H 0.4245 0.6964 0.5266 0.092 Uiso 1 1 calc R . . C9 C 0.4127(8) 0.6489(14) 0.4805(9) 0.112(10) Uani 1 1 d U . . H9 H 0.4055 0.6764 0.4631 0.134 Uiso 1 1 calc R . . C10 C 0.4114(7) 0.5982(13) 0.4705(8) 0.102(9) Uani 1 1 d U . . H10 H 0.4035 0.5894 0.4456 0.122 Uiso 1 1 calc R . . C11 C 0.4205(9) 0.5615(15) 0.4937(10) 0.125(11) Uani 1 1 d U . . H11 H 0.4176 0.5258 0.4855 0.150 Uiso 1 1 calc R . . C12 C 0.4351(7) 0.5706(12) 0.5318(8) 0.099(9) Uani 1 1 d U . . H12 H 0.4423 0.5419 0.5483 0.119 Uiso 1 1 calc R . . C13 C 0.4650(5) 0.7004(8) 0.5962(5) 0.055(5) Uani 1 1 d U . . C14 C 0.4748(5) 0.7451(9) 0.6027(6) 0.062(5) Uani 1 1 d U . . C15 C 0.4880(5) 0.7952(7) 0.6123(5) 0.053(5) Uani 1 1 d U . . C16 C 0.5117(6) 0.8038(9) 0.6455(6) 0.073(6) Uani 1 1 d U . . H16 H 0.5180 0.7756 0.6625 0.088 Uiso 1 1 calc R . . C17 C 0.5265(5) 0.8537(8) 0.6546(6) 0.065(6) Uani 1 1 d U . . H17 H 0.5430 0.8587 0.6776 0.078 Uiso 1 1 calc R . . C18 C 0.5178(5) 0.8954(8) 0.6309(5) 0.052(5) Uani 1 1 d U . . C19 C 0.4941(7) 0.8850(11) 0.5969(8) 0.098(8) Uani 1 1 d U . . H19 H 0.4877 0.9128 0.5796 0.117 Uiso 1 1 calc R . . C20 C 0.4801(7) 0.8362(11) 0.5880(8) 0.099(8) Uani 1 1 d U . . H20 H 0.4645 0.8305 0.5646 0.118 Uiso 1 1 calc R . . C21 C 0.5328(5) 0.9442(8) 0.6409(6) 0.057(5) Uani 1 1 d U . . C22 C 0.5461(5) 0.9863(9) 0.6480(6) 0.061(5) Uani 1 1 d U . . C23 C 0.5450(5) 1.1008(8) 0.6517(5) 0.057(5) Uani 1 1 d U . . C24 C 0.5571(6) 1.1486(9) 0.6471(6) 0.071(6) Uani 1 1 d U . . H24 H 0.5791 1.1512 0.6471 0.085 Uiso 1 1 calc R . . C25 C 0.5377(7) 1.1947(11) 0.6422(7) 0.091(8) Uani 1 1 d U . . H25 H 0.5459 1.2285 0.6387 0.109 Uiso 1 1 calc R . . C26 C 0.5058(7) 1.1885(12) 0.6428(8) 0.096(8) Uani 1 1 d U . . H26 H 0.4929 1.2195 0.6412 0.116 Uiso 1 1 calc R . . C27 C 0.4924(8) 1.1417(12) 0.6453(8) 0.101(9) Uani 1 1 d U . . H27 H 0.4700 1.1399 0.6440 0.121 Uiso 1 1 calc R . . C28 C 0.5125(6) 1.0919(10) 0.6504(6) 0.074(6) Uani 1 1 d U . . H28 H 0.5041 1.0576 0.6524 0.089 Uiso 1 1 calc R . . C29 C 0.5881(3) 1.0363(7) 0.7104(4) 0.153(6) Uani 1 1 d GU . . C30 C 0.5966(4) 0.9865(7) 0.7259(5) 0.153(6) Uani 1 1 d GU . . H30 H 0.5957 0.9563 0.7111 0.184 Uiso 1 1 calc R . . C31 C 0.6067(4) 0.9807(8) 0.7632(5) 0.153(6) Uani 1 1 d GU . . H31 H 0.6125 0.9466 0.7738 0.184 Uiso 1 1 calc R . . C32 C 0.6081(4) 1.0249(9) 0.7849(4) 0.153(6) Uani 1 1 d GU . . H32 H 0.6149 1.0209 0.8103 0.184 Uiso 1 1 calc R . . C33 C 0.5995(5) 1.0747(8) 0.7693(4) 0.153(6) Uani 1 1 d GU . . H33 H 0.6005 1.1049 0.7841 0.184 Uiso 1 1 calc R . . C34 C 0.5895(4) 1.0805(7) 0.7321(4) 0.153(6) Uani 1 1 d GU . . H34 H 0.5837 1.1146 0.7214 0.184 Uiso 1 1 calc R . . C35 C 0.6635(3) 1.1154(4) 0.6025(2) 0.048(4) Uani 1 1 d GU . . C36 C 0.6926(3) 1.1164(4) 0.5952(3) 0.065(6) Uani 1 1 d GU . . H36 H 0.7009 1.0851 0.5879 0.078 Uiso 1 1 calc R . . C37 C 0.7100(2) 1.1660(5) 0.5990(3) 0.077(7) Uani 1 1 d GU . . H37 H 0.7306 1.1678 0.5953 0.093 Uiso 1 1 calc R . . C38 C 0.6962(3) 1.2113(4) 0.6082(3) 0.066(6) Uani 1 1 d GU . . H38 H 0.7061 1.2448 0.6075 0.079 Uiso 1 1 calc R . . C39 C 0.6701(3) 1.2091(3) 0.6176(3) 0.073(6) Uani 1 1 d GU . . H39 H 0.6631 1.2399 0.6269 0.087 Uiso 1 1 calc R . . C40 C 0.6513(2) 1.1582(4) 0.6139(2) 0.076(6) Uani 1 1 d GU . . H40 H 0.6315 1.1563 0.6194 0.091 Uiso 1 1 calc R . . C41 C 0.6173(3) 1.0539(4) 0.5475(3) 0.059(5) Uani 1 1 d GU . . C42 C 0.6336(3) 1.0408(5) 0.5237(3) 0.083(7) Uani 1 1 d GU . . H42 H 0.6550 1.0254 0.5326 0.100 Uiso 1 1 calc R . . C43 C 0.6185(4) 1.0501(8) 0.4870(3) 0.137(13) Uani 1 1 d GU . . H43 H 0.6297 1.0411 0.4708 0.164 Uiso 1 1 calc R . . C44 C 0.5872(4) 1.0726(7) 0.4740(3) 0.120(11) Uani 1 1 d GU . . H44 H 0.5769 1.0790 0.4489 0.144 Uiso 1 1 calc R . . C45 C 0.5710(3) 1.0857(6) 0.4977(4) 0.128(12) Uani 1 1 d GU . . H45 H 0.5496 1.1011 0.4889 0.154 Uiso 1 1 calc R . . C46 C 0.5860(3) 1.0764(7) 0.5345(4) 0.096(8) Uani 1 1 d GU . . H46 H 0.5749 1.0853 0.5507 0.115 Uiso 1 1 calc R . . C47 C 0.6684(3) 1.0048(5) 0.6012(3) 0.056(5) Uani 1 1 d GU . . C48 C 0.6883(3) 0.9698(6) 0.6089(3) 0.051(5) Uani 1 1 d GU . . C49 C 0.7119(2) 0.9238(3) 0.6206(3) 0.052(5) Uani 1 1 d GU . . C50 C 0.7328(2) 0.9200(3) 0.6563(3) 0.103(9) Uani 1 1 d GU . . H50 H 0.7322 0.9465 0.6733 0.124 Uiso 1 1 calc R . . C51 C 0.75454(18) 0.8775(3) 0.6672(2) 0.080(7) Uani 1 1 d GU . . H51 H 0.7688 0.8749 0.6916 0.097 Uiso 1 1 calc R . . C52 C 0.75542(15) 0.8388(3) 0.64246(19) 0.056(5) Uani 1 1 d GU . . C53 C 0.73455(16) 0.8426(3) 0.6068(2) 0.104(9) Uani 1 1 d GU . . H53 H 0.7352 0.8161 0.5898 0.125 Uiso 1 1 calc R . . C54 C 0.71281(19) 0.8851(4) 0.5959(2) 0.070(6) Uani 1 1 d GU . . H54 H 0.6986 0.8877 0.5715 0.084 Uiso 1 1 calc R . . C55 C 0.77546(13) 0.7953(2) 0.65209(16) 0.059(5) Uani 1 1 d GU . . C56 C 0.79408(13) 0.7571(2) 0.66193(15) 0.063(5) Uani 1 1 d GU . . C57 C 0.85195(15) 0.7075(3) 0.65936(17) 0.052(5) Uani 1 1 d GU . . C58 C 0.86407(14) 0.7582(3) 0.6606(2) 0.069(6) Uani 1 1 d GU . . H58 H 0.8513 0.7876 0.6635 0.083 Uiso 1 1 calc R . . C59 C 0.89561(16) 0.7672(4) 0.6575(3) 0.084(7) Uani 1 1 d GU . . H59 H 0.9051 0.8014 0.6578 0.101 Uiso 1 1 calc R . . C60 C 0.91241(18) 0.7148(4) 0.6535(3) 0.084(7) Uani 1 1 d GU . . H60 H 0.9343 0.7178 0.6534 0.100 Uiso 1 1 calc R . . C61 C 0.9003(2) 0.6668(4) 0.6503(2) 0.074(6) Uani 1 1 d GU . . H61 H 0.9123 0.6374 0.6462 0.089 Uiso 1 1 calc R . . C62 C 0.86820(19) 0.6599(3) 0.6533(2) 0.055(5) Uani 1 1 d GU . . H62 H 0.8582 0.6259 0.6514 0.066 Uiso 1 1 calc R . . C63 C 0.82382(17) 0.6780(3) 0.71236(19) 0.067(6) Uani 1 1 d GU . . C64 C 0.83790(18) 0.7105(3) 0.73692(16) 0.074(6) Uani 1 1 d GU . . H64 H 0.8407 0.7462 0.7307 0.089 Uiso 1 1 calc R . . C65 C 0.8510(2) 0.6936(4) 0.77741(17) 0.100(9) Uani 1 1 d GU . . H65 H 0.8633 0.7173 0.7958 0.120 Uiso 1 1 calc R . . C66 C 0.8437(3) 0.6423(5) 0.7853(2) 0.099(9) Uani 1 1 d GU . . H66 H 0.8503 0.6311 0.8097 0.119 Uiso 1 1 calc R . . C67 C 0.8272(3) 0.6079(4) 0.7586(3) 0.107(9) Uani 1 1 d GU . . H67 H 0.8235 0.5723 0.7644 0.128 Uiso 1 1 calc R . . C68 C 0.8146(2) 0.6263(3) 0.7200(3) 0.077(7) Uani 1 1 d GU . . H68 H 0.8010 0.6041 0.7013 0.093 Uiso 1 1 calc R . . C69 C 0.7434(3) 0.5772(4) 0.5381(3) 0.076(7) Uani 1 1 d GU . . C70 C 0.7661(3) 0.6038(4) 0.5264(4) 0.136(12) Uani 1 1 d GU . . H70 H 0.7856 0.6182 0.5434 0.164 Uiso 1 1 calc R . . C71 C 0.7603(4) 0.6093(6) 0.4897(4) 0.154(15) Uani 1 1 d GU . . H71 H 0.7758 0.6275 0.4816 0.184 Uiso 1 1 calc R . . C72 C 0.7318(4) 0.5883(7) 0.4647(3) 0.126(11) Uani 1 1 d GU . . H72 H 0.7278 0.5920 0.4396 0.152 Uiso 1 1 calc R . . C73 C 0.7091(4) 0.5617(6) 0.4764(2) 0.156(15) Uani 1 1 d GU . . H73 H 0.6896 0.5473 0.4594 0.187 Uiso 1 1 calc R . . C74 C 0.7149(3) 0.5562(5) 0.5131(2) 0.187(19) Uani 1 1 d GU . . H74 H 0.6994 0.5380 0.5212 0.224 Uiso 1 1 calc R . . C75 C 0.7771(2) 0.5071(4) 0.5942(2) 0.063(5) Uani 1 1 d GU . . C76 C 0.8104(2) 0.5085(5) 0.6022(3) 0.091(8) Uani 1 1 d GU . . H76 H 0.8223 0.5411 0.6060 0.110 Uiso 1 1 calc R . . C77 C 0.8275(3) 0.4554(6) 0.6046(3) 0.108(9) Uani 1 1 d GU . . H77 H 0.8506 0.4552 0.6096 0.129 Uiso 1 1 calc R . . C78 C 0.8126(3) 0.4111(5) 0.6005(3) 0.108(9) Uani 1 1 d GU . . H78 H 0.8246 0.3786 0.6048 0.130 Uiso 1 1 calc R . . C79 C 0.7797(3) 0.4116(4) 0.5899(3) 0.120(11) Uani 1 1 d GU . . H79 H 0.7682 0.3788 0.5838 0.144 Uiso 1 1 calc R . . C80 C 0.7600(3) 0.4612(3) 0.5872(2) 0.077(7) Uani 1 1 d GU . . H80 H 0.7366 0.4604 0.5809 0.092 Uiso 1 1 calc R . . C81 C 0.7174(2) 0.5523(4) 0.5902(3) 0.068(6) Uani 1 1 d GU . . C82 C 0.6927(3) 0.5448(6) 0.5979(4) 0.066(6) Uani 1 1 d GU . . C83 C 0.6635(2) 0.5398(5) 0.6077(3) 0.063(5) Uani 1 1 d GU . . C84 C 0.6664(2) 0.5504(5) 0.6432(3) 0.111(10) Uani 1 1 d GU . . H84 H 0.6866 0.5633 0.6598 0.133 Uiso 1 1 calc R . . C85 C 0.6396(2) 0.5421(4) 0.6545(3) 0.081(7) Uani 1 1 d GU . . H85 H 0.6415 0.5493 0.6788 0.098 Uiso 1 1 calc R . . C86 C 0.60998(18) 0.5232(3) 0.6303(2) 0.065(6) Uani 1 1 d GU . . C87 C 0.6071(2) 0.5126(4) 0.5948(2) 0.122(11) Uani 1 1 d GU . . H87 H 0.5869 0.4997 0.5783 0.146 Uiso 1 1 calc R . . C88 C 0.6339(3) 0.5209(5) 0.5835(3) 0.110(10) Uani 1 1 d GU . . H88 H 0.6320 0.5137 0.5593 0.132 Uiso 1 1 calc R . . C89 C 0.58331(18) 0.5154(3) 0.6422(2) 0.065(6) Uani 1 1 d GU . . C90 C 0.5607(2) 0.5106(3) 0.6521(2) 0.056(5) Uani 1 1 d GU . . C91 C 0.50495(19) 0.4456(4) 0.6528(2) 0.054(5) Uani 1 1 d GU . . C92 C 0.5235(2) 0.4021(3) 0.6511(3) 0.066(6) Uani 1 1 d GU . . H92 H 0.5464 0.4061 0.6555 0.079 Uiso 1 1 calc R . . C93 C 0.5090(3) 0.3527(3) 0.6431(4) 0.105(9) Uani 1 1 d GU . . H93 H 0.5193 0.3238 0.6357 0.126 Uiso 1 1 calc R . . C94 C 0.4764(3) 0.3484(4) 0.6469(4) 0.093(8) Uani 1 1 d GU . . H94 H 0.4677 0.3145 0.6495 0.112 Uiso 1 1 calc R . . C95 C 0.4579(2) 0.3951(5) 0.6469(3) 0.091(8) Uani 1 1 d GU . . H95 H 0.4352 0.3913 0.6439 0.109 Uiso 1 1 calc R . . C96 C 0.4706(2) 0.4442(4) 0.6508(3) 0.065(6) Uani 1 1 d GU . . H96 H 0.4584 0.4751 0.6521 0.078 Uiso 1 1 calc R . . C97 C 0.5372(6) 0.5196(5) 0.7092(5) 0.159(7) Uani 1 1 d GU . . C98 C 0.5505(6) 0.4763(5) 0.7313(6) 0.159(7) Uani 1 1 d GU . . H98 H 0.5524 0.4429 0.7210 0.190 Uiso 1 1 calc R . . C99 C 0.5611(5) 0.4819(6) 0.7686(6) 0.159(7) Uani 1 1 d GU . . H99 H 0.5702 0.4523 0.7837 0.190 Uiso 1 1 calc R . . C100 C 0.5583(6) 0.5307(7) 0.7838(5) 0.159(7) Uani 1 1 d GU . . H100 H 0.5656 0.5345 0.8093 0.190 Uiso 1 1 calc R . . C101 C 0.5450(5) 0.5740(6) 0.7617(4) 0.159(7) Uani 1 1 d GU . . H101 H 0.5431 0.6074 0.7721 0.190 Uiso 1 1 calc R . . C102 C 0.5344(3) 0.5684(5) 0.7244(4) 0.159(7) Uani 1 1 d GU . . H102 H 0.5253 0.5980 0.7093 0.190 Uiso 1 1 calc R . . C103 C 0.5558(4) 0.6777(5) 0.6813(4) 0.055(5) Uani 1 1 d GU . . C104 C 0.5591(4) 0.6917(5) 0.7134(4) 0.055(5) Uani 1 1 d GU . . C105 C 0.5613(4) 0.7045(6) 0.7471(4) 0.069(6) Uani 1 1 d GU . . C106 C 0.5428(4) 0.7488(8) 0.7494(5) 0.30(4) Uani 1 1 d GU . . H106 H 0.5297 0.7666 0.7281 0.365 Uiso 1 1 calc R . . C107 C 0.5435(6) 0.7670(8) 0.7829(7) 0.28(3) Uani 1 1 d GU . . H107 H 0.5309 0.7973 0.7845 0.336 Uiso 1 1 calc R . . C108 C 0.5627(7) 0.7410(9) 0.8142(5) 0.186(19) Uani 1 1 d GU . . H108 H 0.5632 0.7534 0.8371 0.224 Uiso 1 1 calc R . . C109 C 0.5811(5) 0.6967(9) 0.8119(4) 0.128(12) Uani 1 1 d GU . . H109 H 0.5942 0.6789 0.8332 0.154 Uiso 1 1 calc R . . C110 C 0.5804(5) 0.6785(6) 0.7784(5) 0.146(14) Uani 1 1 d GU . . H110 H 0.5931 0.6482 0.7768 0.176 Uiso 1 1 calc R . . C111 C 0.6044(4) 0.7945(7) 0.6852(4) 0.057(5) Uani 1 1 d GU . . C112 C 0.6125(4) 0.8123(6) 0.7196(4) 0.094(8) Uani 1 1 d GDU . . C113 C 0.6239(5) 0.8453(7) 0.7516(5) 0.52(3) Uani 1 1 d GDU . . C114 C 0.6564(5) 0.8622(8) 0.7672(4) 0.52(3) Uani 1 1 d GDU . . H114 H 0.6691 0.8702 0.7523 0.625 Uiso 1 1 calc R . . C115 C 0.6704(9) 0.8673(12) 0.8044(4) 0.52(3) Uani 1 1 d GU . . H115 H 0.6926 0.8788 0.8150 0.625 Uiso 1 1 calc R . . C116 C 0.6519(11) 0.8556(14) 0.8261(5) 0.52(3) Uani 1 1 d GU . . H116 H 0.6614 0.8591 0.8516 0.625 Uiso 1 1 calc R . . C117 C 0.6194(10) 0.8388(12) 0.8106(7) 0.52(3) Uani 1 1 d GU . . H117 H 0.6067 0.8308 0.8254 0.625 Uiso 1 1 calc R . . C118 C 0.6054(7) 0.8336(10) 0.7733(7) 0.52(3) Uani 1 1 d GU . . H118 H 0.5832 0.8221 0.7627 0.625 Uiso 1 1 calc R . . C18B C 0.6539(4) 0.9247(7) 0.6847(5) 0.066(6) Uani 1 1 d GU . . C119 C 0.6715(4) 0.9338(6) 0.7152(5) 0.072(6) Uani 1 1 d GU . . C120 C 0.6979(2) 0.94656(19) 0.7488(3) 0.090(8) Uani 1 1 d GU . . C121 C 0.7308(2) 0.9317(2) 0.7573(3) 0.148(14) Uani 1 1 d GU . . H121 H 0.7380 0.9160 0.7394 0.178 Uiso 1 1 calc R . . C122 C 0.7530(2) 0.9398(2) 0.7919(3) 0.126(11) Uani 1 1 d GU . . H122 H 0.7755 0.9297 0.7977 0.151 Uiso 1 1 calc R . . C123 C 0.7425(3) 0.9628(2) 0.8181(3) 0.139(13) Uani 1 1 d GU . . H123 H 0.7577 0.9683 0.8418 0.167 Uiso 1 1 calc R . . C124 C 0.7097(3) 0.9776(2) 0.8097(3) 0.24(3) Uani 1 1 d GU . . H124 H 0.7025 0.9933 0.8276 0.283 Uiso 1 1 calc R . . C125 C 0.6874(3) 0.9695(2) 0.7750(3) 0.176(17) Uani 1 1 d GU . . H125 H 0.6650 0.9797 0.7692 0.211 Uiso 1 1 calc R . . C126 C 0.68517(16) 0.7925(2) 0.68231(17) 0.062(5) Uani 1 1 d GU . . C127 C 0.70643(15) 0.7867(2) 0.71087(17) 0.068(6) Uani 1 1 d GU . . C128 C 0.73118(15) 0.7904(2) 0.74642(17) 0.058(5) Uani 1 1 d GU . . C129 C 0.76390(14) 0.7811(2) 0.75090(19) 0.097(8) Uani 1 1 d GU . . H129 H 0.7686 0.7663 0.7311 0.116 Uiso 1 1 calc R . . C130 C 0.79065(15) 0.7918(3) 0.7824(2) 0.078(7) Uani 1 1 d GU . . H130 H 0.8128 0.7957 0.7831 0.093 Uiso 1 1 calc R . . C131 C 0.78160(17) 0.7958(3) 0.81103(19) 0.091(8) Uani 1 1 d GU . . H131 H 0.7984 0.7980 0.8340 0.109 Uiso 1 1 calc R . . C132 C 0.74744(18) 0.7968(2) 0.80954(17) 0.104(9) Uani 1 1 d GU . . H132 H 0.7418 0.8024 0.8305 0.125 Uiso 1 1 calc R . . C133 C 0.72411(16) 0.7896(2) 0.77662(17) 0.099(9) Uani 1 1 d GU . . H133 H 0.7019 0.7837 0.7751 0.119 Uiso 1 1 calc R . . C134 C 0.72538(17) 0.6617(3) 0.67294(18) 0.060(5) Uani 1 1 d GU . . C135 C 0.73034(14) 0.6454(2) 0.70462(18) 0.057(5) Uani 1 1 d GU . . C136 C 0.73798(13) 0.6225(2) 0.74167(18) 0.062(5) Uani 1 1 d GU . . C137 C 0.72683(16) 0.5700(2) 0.7400(2) 0.120(11) Uani 1 1 d GU . . H137 H 0.7151 0.5524 0.7180 0.144 Uiso 1 1 calc R . . C138 C 0.73567(18) 0.5425(2) 0.7786(2) 0.106(9) Uani 1 1 d GU . . H138 H 0.7279 0.5081 0.7816 0.128 Uiso 1 1 calc R . . C139 C 0.75681(18) 0.5745(2) 0.8093(2) 0.090(8) Uani 1 1 d GU . . H139 H 0.7654 0.5584 0.8324 0.108 Uiso 1 1 calc R . . C140 C 0.76487(15) 0.6290(2) 0.80536(19) 0.104(9) Uani 1 1 d GU . . H140 H 0.7746 0.6502 0.8263 0.124 Uiso 1 1 calc R . . C141 C 0.75847(13) 0.6520(2) 0.77025(18) 0.079(7) Uani 1 1 d GU . . H141 H 0.7677 0.6850 0.7669 0.095 Uiso 1 1 calc R . . C142 C 0.64367(13) 0.6736(2) 0.68260(17) 0.070(6) Uani 1 1 d GU . . C143 C 0.64733(12) 0.6598(2) 0.71244(17) 0.055(5) Uani 1 1 d GU . . C144 C 0.65427(14) 0.6369(2) 0.74658(18) 0.065(6) Uani 1 1 d GU . . C145 C 0.67809(15) 0.6522(2) 0.77741(17) 0.098(8) Uani 1 1 d GU . . H145 H 0.6907 0.6824 0.7756 0.117 Uiso 1 1 calc R . . C146 C 0.68647(19) 0.6292(3) 0.81128(17) 0.105(9) Uani 1 1 d GU . . H146 H 0.7037 0.6435 0.8313 0.126 Uiso 1 1 calc R . . C147 C 0.6691(2) 0.5853(3) 0.8151(2) 0.103(9) Uani 1 1 d GU . . H147 H 0.6743 0.5673 0.8375 0.124 Uiso 1 1 calc R . . C148 C 0.6428(2) 0.5681(3) 0.7836(2) 0.105(9) Uani 1 1 d GU . . H148 H 0.6299 0.5386 0.7860 0.125 Uiso 1 1 calc R . . C149 C 0.63492(16) 0.5919(3) 0.7497(2) 0.068(6) Uani 1 1 d GU . . H149 H 0.6174 0.5788 0.7295 0.082 Uiso 1 1 calc R . . C150 C 0.5393(2) 0.6294(4) 0.5819(3) 0.076(6) Uani 1 1 d GU . . C151 C 0.5329(2) 0.6178(5) 0.5500(3) 0.094(8) Uani 1 1 d GU . . C152 C 0.5264(6) 0.6072(5) 0.5110(5) 0.151(14) Uani 1 1 d GU . . C153 C 0.4962(5) 0.6182(7) 0.4845(6) 0.115(10) Uani 1 1 d GU . . H153 H 0.4793 0.6354 0.4908 0.138 Uiso 1 1 calc R . . C154 C 0.4907(6) 0.6041(8) 0.4489(5) 0.156(15) Uani 1 1 d GU . . H154 H 0.4701 0.6116 0.4308 0.187 Uiso 1 1 calc R . . C155 C 0.5154(7) 0.5790(8) 0.4397(6) 0.158(15) Uani 1 1 d GU . . H155 H 0.5117 0.5694 0.4153 0.190 Uiso 1 1 calc R . . C156 C 0.5457(6) 0.5681(9) 0.4662(8) 0.28(3) Uani 1 1 d GU . . H156 H 0.5626 0.5509 0.4599 0.333 Uiso 1 1 calc R . . C157 C 0.5512(6) 0.5821(7) 0.5018(7) 0.29(4) Uani 1 1 d GU . . H157 H 0.5718 0.5746 0.5199 0.351 Uiso 1 1 calc R . . C158 C 0.5637(5) 0.7799(6) 0.5796(5) 0.076(7) Uani 1 1 d GU . . C160 C 0.5456(5) 0.7719(5) 0.5509(5) 0.097(8) Uani 1 1 d GU . . C161 C 0.5234(7) 0.7668(7) 0.5135(7) 0.283(15) Uani 1 1 d GU . . C162 C 0.4914(7) 0.7776(12) 0.5120(8) 0.283(15) Uani 1 1 d GU . . H162 H 0.4875 0.7916 0.5325 0.340 Uiso 1 1 calc R . . C163 C 0.4650(7) 0.7679(13) 0.4804(10) 0.283(15) Uani 1 1 d GU . . H163 H 0.4431 0.7753 0.4793 0.340 Uiso 1 1 calc R . . C164 C 0.4707(9) 0.7475(11) 0.4503(8) 0.283(15) Uani 1 1 d GU . . H164 H 0.4527 0.7408 0.4288 0.340 Uiso 1 1 calc R . . C165 C 0.5028(10) 0.7367(12) 0.4519(8) 0.283(15) Uani 1 1 d GU . . H165 H 0.5067 0.7227 0.4314 0.340 Uiso 1 1 calc R . . C166 C 0.5291(8) 0.7464(10) 0.4835(9) 0.283(15) Uani 1 1 d GU . . H166 H 0.5510 0.7390 0.4845 0.340 Uiso 1 1 calc R . . C66B C 0.5881(5) 0.9214(7) 0.5838(5) 0.068(6) Uani 1 1 d GU . . C167 C 0.5687(5) 0.9222(6) 0.5531(5) 0.096(8) Uani 1 1 d GU . . C168 C 0.5424(7) 0.9334(11) 0.5155(8) 0.280(15) Uani 1 1 d GU . . C169 C 0.5563(6) 0.9404(8) 0.4889(9) 0.280(15) Uani 1 1 d GU . . H169 H 0.5796 0.9435 0.4953 0.336 Uiso 1 1 calc R . . C170 C 0.5363(8) 0.9428(13) 0.4528(9) 0.280(15) Uani 1 1 d GU . . H170 H 0.5458 0.9475 0.4346 0.336 Uiso 1 1 calc R . . C171 C 0.5022(7) 0.9382(12) 0.4433(9) 0.280(15) Uani 1 1 d GU . . H171 H 0.4885 0.9398 0.4187 0.336 Uiso 1 1 calc R . . C172 C 0.4883(6) 0.9312(10) 0.4700(11) 0.280(15) Uani 1 1 d GU . . H172 H 0.4650 0.9281 0.4635 0.336 Uiso 1 1 calc R . . C173 C 0.5083(7) 0.9289(13) 0.5060(11) 0.280(15) Uani 1 1 d GU . . H173 H 0.4988 0.9241 0.5242 0.336 Uiso 1 1 calc R . . C174 C 0.7058(4) 0.7066(8) 0.5738(6) 0.075(6) Uani 1 1 d GU . . C175 C 0.6986(5) 0.7212(8) 0.5430(6) 0.086(7) Uani 1 1 d GU . . C176 C 0.6943(5) 0.7381(11) 0.5029(6) 0.147(14) Uani 1 1 d GU . . C177 C 0.6773(8) 0.6994(10) 0.4784(8) 0.22(2) Uani 1 1 d GU . . H177 H 0.6665 0.6713 0.4860 0.268 Uiso 1 1 calc R . . C178 C 0.6760(8) 0.7019(15) 0.4428(7) 0.22(2) Uani 1 1 d GU . . H178 H 0.6644 0.6754 0.4261 0.263 Uiso 1 1 calc R . . C179 C 0.6918(10) 0.7430(16) 0.4316(7) 0.28(3) Uani 1 1 d GU . . H179 H 0.6909 0.7446 0.4073 0.331 Uiso 1 1 calc R . . C180 C 0.7088(11) 0.7816(14) 0.4561(11) 0.70(13) Uani 1 1 d GU . . H180 H 0.7196 0.8097 0.4485 0.841 Uiso 1 1 calc R . . C181 C 0.7101(8) 0.7792(15) 0.4917(9) 0.70(13) Uani 1 1 d GU . . H181 H 0.7217 0.8057 0.5085 0.843 Uiso 1 1 calc R . . C182 C 0.6422(5) 0.8089(9) 0.5762(6) 0.074(6) Uani 1 1 d GU . . C183 C 0.6338(6) 0.8291(9) 0.5479(6) 0.135(12) Uani 1 1 d GU . . C184 C 0.6270(8) 0.8609(8) 0.5098(8) 0.291(16) Uani 1 1 d GU . . C185 C 0.6482(10) 0.9002(10) 0.5061(10) 0.291(16) Uani 1 1 d GU . . H185 H 0.6644 0.9148 0.5269 0.349 Uiso 1 1 calc R . . C186 C 0.6457(10) 0.9184(11) 0.4720(11) 0.291(16) Uani 1 1 d GU . . H186 H 0.6602 0.9453 0.4695 0.349 Uiso 1 1 calc R . . C187 C 0.6220(11) 0.8971(11) 0.4416(9) 0.291(16) Uani 1 1 d GU . . H187 H 0.6203 0.9095 0.4182 0.349 Uiso 1 1 calc R . . C188 C 0.6008(10) 0.8577(12) 0.4452(8) 0.291(16) Uani 1 1 d GU . . H188 H 0.5846 0.8432 0.4244 0.349 Uiso 1 1 calc R . . C189 C 0.6033(7) 0.8396(10) 0.4793(8) 0.291(16) Uani 1 1 d GU . . H189 H 0.5887 0.8127 0.4818 0.349 Uiso 1 1 calc R . . C190 C 0.6175(6) 0.6732(8) 0.5771(6) 0.086(7) Uani 1 1 d GU . . C191 C 0.6162(6) 0.6651(7) 0.5500(6) 0.154(15) Uani 1 1 d GDU . . C192 C 0.6177(7) 0.6482(10) 0.5140(7) 0.35(2) Uani 1 1 d GDU . . C193 C 0.6273(11) 0.5967(12) 0.5096(10) 0.35(2) Uani 1 1 d GDU . . H193 H 0.6370 0.5746 0.5301 0.420 Uiso 1 1 calc R . . C194 C 0.6228(13) 0.5774(17) 0.4752(12) 0.35(2) Uani 1 1 d GU . . H194 H 0.6294 0.5422 0.4722 0.420 Uiso 1 1 calc R . . C195 C 0.6087(11) 0.610(2) 0.4453(9) 0.35(2) Uani 1 1 d GU . . H195 H 0.6056 0.5965 0.4218 0.420 Uiso 1 1 calc R . . C196 C 0.5991(12) 0.661(2) 0.4497(7) 0.35(2) Uani 1 1 d GU . . H196 H 0.5895 0.6833 0.4292 0.420 Uiso 1 1 calc R . . C197 C 0.6036(11) 0.6805(15) 0.4841(7) 0.35(2) Uani 1 1 d GDU . . H197 H 0.5971 0.7157 0.4871 0.420 Uiso 1 1 calc R . . O1 O 0.1958(7) 0.9186(12) 0.7560(9) 0.092(10) Uani 0.50 1 d PDU . . C198 C 0.1670(7) 0.9130(11) 0.7480(9) 0.052(9) Uani 0.50 1 d PDU . . C199 C 0.1499(10) 0.8691(17) 0.7594(13) 0.085(14) Uani 0.50 1 d PDU . . H19A H 0.1319 0.8557 0.7385 0.127 Uiso 0.50 1 calc PR . . H19B H 0.1410 0.8822 0.7776 0.127 Uiso 0.50 1 calc PR . . H19C H 0.1656 0.8403 0.7698 0.127 Uiso 0.50 1 calc PR . . C200 C 0.1405(9) 0.948(2) 0.7255(15) 0.12(2) Uani 0.50 1 d PDU . . H20A H 0.1412 0.9818 0.7379 0.176 Uiso 0.50 1 calc PR . . H20B H 0.1191 0.9308 0.7212 0.176 Uiso 0.50 1 calc PR . . H20C H 0.1436 0.9542 0.7023 0.176 Uiso 0.50 1 calc PR . . O2 O 0.2349(10) 0.9565(17) 0.4223(11) 0.128(15) Uani 0.50 1 d PDU . . C201 C 0.2579(10) 0.9505(17) 0.4480(11) 0.078(13) Uani 0.50 1 d PDU . . C202 C 0.260(2) 0.925(3) 0.4813(13) 0.16(3) Uani 0.50 1 d PDU . . H20D H 0.2556 0.9505 0.4977 0.235 Uiso 0.50 1 calc PR . . H20E H 0.2819 0.9094 0.4926 0.235 Uiso 0.50 1 calc PR . . H20F H 0.2434 0.8961 0.4763 0.235 Uiso 0.50 1 calc PR . . C203 C 0.2875(10) 0.981(2) 0.4614(14) 0.094(16) Uani 0.50 1 d PDU . . H20G H 0.3044 0.9660 0.4529 0.141 Uiso 0.50 1 calc PR . . H20H H 0.2955 0.9812 0.4878 0.141 Uiso 0.50 1 calc PR . . H20I H 0.2829 1.0180 0.4526 0.141 Uiso 0.50 1 calc PR . . O3 O 0.1764(12) 0.932(2) 0.5432(11) 0.139(16) Uani 0.50 1 d PDU . . C204 C 0.1772(16) 0.890(2) 0.5340(11) 0.11(2) Uani 0.50 1 d PDU . . C205 C 0.1820(15) 0.870(2) 0.5700(13) 0.111(19) Uani 0.50 1 d PDU . . H20J H 0.1998 0.8434 0.5768 0.167 Uiso 0.50 1 calc PR . . H20K H 0.1615 0.8528 0.5702 0.167 Uiso 0.50 1 calc PR . . H20L H 0.1877 0.8991 0.5873 0.167 Uiso 0.50 1 calc PR . . C206 C 0.170(2) 0.908(3) 0.4968(11) 0.18(3) Uani 0.50 1 d PDU . . H20M H 0.1762 0.9456 0.4970 0.265 Uiso 0.50 1 calc PR . . H20N H 0.1458 0.9052 0.4838 0.265 Uiso 0.50 1 calc PR . . H20O H 0.1816 0.8867 0.4848 0.265 Uiso 0.50 1 calc PR . . O4 O 0.0992(7) 0.2863(11) 0.9667(7) 0.061(7) Uani 0.50 1 d PDU . . C207 C 0.1253(8) 0.302(2) 0.9706(11) 0.087(15) Uani 0.50 1 d PDU . . C208 C 0.1241(18) 0.326(3) 0.9367(15) 0.14(3) Uani 0.50 1 d PDU . . H20P H 0.1018 0.3223 0.9190 0.208 Uiso 0.50 1 calc PR . . H20Q H 0.1399 0.3078 0.9277 0.208 Uiso 0.50 1 calc PR . . H20R H 0.1299 0.3636 0.9405 0.208 Uiso 0.50 1 calc PR . . C209 C 0.139(3) 0.322(6) 1.007(2) 0.37(10) Uani 0.50 1 d PDU . . H20S H 0.1589 0.3426 1.0098 0.556 Uiso 0.50 1 calc PR . . H20T H 0.1447 0.2918 1.0241 0.556 Uiso 0.50 1 calc PR . . H20U H 0.1227 0.3445 1.0124 0.556 Uiso 0.50 1 calc PR . . 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 0.0481(4) 0.0436(4) 0.0543(5) -0.0020(3) 0.0142(3) -0.0025(3) Au2 0.0471(4) 0.0473(4) 0.0470(4) -0.0007(3) 0.0149(3) -0.0025(3) Au3 0.0499(4) 0.0637(5) 0.0476(5) -0.0040(4) 0.0193(3) -0.0033(4) Au4 0.0532(5) 0.0591(5) 0.0681(6) -0.0016(4) 0.0239(4) -0.0114(4) Au5 0.0690(6) 0.0506(5) 0.0781(6) 0.0063(4) 0.0270(5) 0.0005(4) Au6 0.0496(5) 0.0783(6) 0.0583(5) 0.0049(4) 0.0228(4) 0.0057(4) Au7 0.0556(5) 0.0667(6) 0.0639(5) -0.0010(4) 0.0213(4) -0.0031(4) Au8 0.0554(5) 0.0784(6) 0.0749(6) 0.0151(5) 0.0236(4) -0.0045(4) Au9 0.0656(6) 0.0667(6) 0.0700(6) -0.0054(4) 0.0281(4) -0.0004(4) Cu1 0.0709(17) 0.0524(15) 0.0690(17) 0.0023(13) 0.0158(13) -0.0096(12) Cu2 0.0572(15) 0.0667(17) 0.0648(16) 0.0091(13) 0.0241(12) 0.0072(12) Cu3 0.0562(15) 0.0692(17) 0.0652(16) -0.0001(13) 0.0276(12) -0.0090(12) Cu4 0.0755(19) 0.0727(18) 0.0657(17) 0.0093(14) 0.0215(14) 0.0096(14) Cu5 0.0657(18) 0.144(3) 0.0640(18) 0.0080(19) 0.0306(15) 0.0258(19) Cu6 0.0723(19) 0.104(2) 0.0631(18) -0.0174(16) 0.0241(14) -0.0307(16) P1 0.048(3) 0.043(3) 0.061(3) 0.005(2) 0.012(2) -0.009(2) P2 0.062(3) 0.045(3) 0.054(3) -0.004(2) 0.026(3) -0.009(2) P3 0.058(3) 0.046(3) 0.041(3) 0.005(2) 0.018(2) 0.004(2) P4 0.051(3) 0.058(3) 0.041(3) -0.001(2) 0.009(2) 0.010(2) P5 0.046(3) 0.068(4) 0.063(3) -0.007(3) 0.023(2) -0.001(2) P6 0.041(3) 0.061(3) 0.049(3) 0.003(2) 0.013(2) 0.000(2) P9 0.084(4) 0.055(4) 0.076(4) -0.017(3) 0.015(3) -0.004(3) P10 0.053(3) 0.067(4) 0.064(4) 0.012(3) 0.012(3) 0.013(3) P7 0.085(10) 0.067(9) 0.149(14) -0.004(9) 0.069(10) -0.010(7) F1 0.135(15) 0.137(15) 0.136(15) -0.001(9) 0.043(10) -0.011(9) F2 0.094(12) 0.104(12) 0.106(12) 0.003(9) 0.042(9) -0.005(9) F3 0.103(12) 0.096(12) 0.108(12) -0.009(9) 0.043(9) 0.012(9) F4 0.067(10) 0.093(11) 0.084(11) 0.002(8) 0.025(8) 0.008(8) F5 0.135(15) 0.134(15) 0.135(15) 0.006(9) 0.050(10) -0.001(9) F6 0.130(15) 0.128(15) 0.129(14) -0.001(9) 0.045(10) -0.003(9) P8 0.052(5) 0.065(6) 0.044(5) -0.003(4) 0.034(4) -0.008(4) F7 0.065(10) 0.078(10) 0.070(10) 0.003(8) 0.026(8) -0.004(8) F8 0.095(12) 0.091(12) 0.104(12) -0.005(9) 0.042(9) 0.007(9) F9 0.093(11) 0.115(12) 0.092(11) -0.019(9) 0.049(9) -0.011(9) F10 0.116(14) 0.128(14) 0.129(14) 0.004(9) 0.053(10) 0.005(9) F11 0.097(12) 0.104(12) 0.114(12) -0.008(9) 0.045(9) 0.004(9) F12 0.088(11) 0.089(11) 0.091(11) 0.005(8) 0.038(8) -0.006(8) F13 0.107(8) 0.104(8) 0.121(9) 0.007(7) 0.036(7) 0.012(7) F14 0.129(9) 0.112(9) 0.123(9) 0.019(7) 0.013(7) -0.007(7) F15 0.143(10) 0.133(10) 0.141(10) -0.035(8) 0.051(8) 0.016(8) F16 0.097(8) 0.103(8) 0.122(9) 0.007(7) 0.031(7) -0.006(7) F17 0.135(10) 0.144(10) 0.144(10) -0.026(8) 0.055(8) -0.004(8) F18 0.099(8) 0.117(9) 0.147(9) -0.001(8) 0.040(7) -0.010(7) F19 0.124(9) 0.111(9) 0.145(10) 0.005(7) 0.049(7) 0.003(7) F20 0.096(8) 0.102(8) 0.109(8) 0.015(7) 0.044(6) 0.013(6) F21 0.136(9) 0.120(9) 0.121(9) 0.014(7) 0.058(7) 0.024(7) F22 0.101(9) 0.131(9) 0.136(9) -0.002(8) 0.016(7) 0.013(7) F23 0.125(9) 0.133(10) 0.131(9) 0.001(8) 0.056(8) 0.021(7) F24 0.103(9) 0.114(9) 0.129(9) -0.002(7) 0.024(7) 0.010(7) C1 0.056(8) 0.059(9) 0.063(9) 0.008(7) 0.024(7) 0.001(7) C2 0.056(9) 0.059(9) 0.074(9) 0.014(7) 0.018(7) 0.001(7) C3 0.079(10) 0.084(11) 0.092(11) 0.010(8) 0.028(8) 0.001(8) C4 0.079(10) 0.091(11) 0.095(11) 0.000(8) 0.031(8) 0.002(8) C5 0.063(9) 0.068(10) 0.084(10) 0.011(8) 0.028(8) -0.002(8) C6 0.089(11) 0.085(11) 0.091(11) 0.004(8) 0.030(8) -0.006(8) C7 0.064(9) 0.048(8) 0.061(9) 0.002(7) 0.014(7) -0.005(7) C8 0.073(10) 0.077(10) 0.078(10) 0.008(8) 0.023(8) -0.004(8) C9 0.110(13) 0.114(13) 0.111(13) 0.005(9) 0.038(9) 0.001(9) C10 0.104(12) 0.103(12) 0.094(12) -0.004(9) 0.027(9) -0.003(9) C11 0.131(14) 0.119(14) 0.121(14) -0.007(9) 0.038(9) -0.007(9) C12 0.104(12) 0.098(12) 0.095(12) -0.001(9) 0.031(9) -0.009(9) C13 0.052(8) 0.059(9) 0.054(8) -0.003(7) 0.016(7) -0.003(7) C14 0.059(9) 0.061(9) 0.066(9) 0.003(7) 0.020(7) 0.006(7) C15 0.060(8) 0.042(8) 0.054(8) 0.011(7) 0.017(7) 0.001(7) C16 0.074(10) 0.067(10) 0.070(10) 0.004(8) 0.015(7) -0.005(8) C17 0.063(9) 0.055(9) 0.065(9) 0.005(7) 0.007(7) -0.003(7) C18 0.054(8) 0.051(8) 0.054(8) 0.001(7) 0.022(7) 0.000(7) C19 0.104(12) 0.081(11) 0.098(11) 0.008(8) 0.023(8) -0.008(9) C20 0.100(12) 0.088(11) 0.096(11) 0.001(9) 0.019(8) -0.007(9) C21 0.051(8) 0.055(9) 0.068(9) 0.004(7) 0.023(7) -0.006(7) C22 0.064(9) 0.062(9) 0.059(9) 0.006(7) 0.021(7) -0.006(7) C23 0.052(8) 0.055(8) 0.063(9) -0.004(7) 0.017(7) -0.007(7) C24 0.068(9) 0.069(10) 0.080(10) 0.001(8) 0.031(8) -0.001(8) C25 0.089(11) 0.085(11) 0.099(11) 0.005(8) 0.033(8) -0.003(8) C26 0.099(11) 0.086(11) 0.108(12) 0.009(9) 0.040(9) 0.011(9) C27 0.097(12) 0.097(12) 0.116(12) 0.007(9) 0.045(9) 0.002(9) C28 0.067(9) 0.073(10) 0.089(10) 0.002(8) 0.035(8) 0.004(8) C29 0.156(7) 0.155(7) 0.149(7) -0.002(4) 0.053(4) -0.001(4) C30 0.156(7) 0.155(7) 0.149(7) -0.002(4) 0.053(4) -0.001(4) C31 0.156(7) 0.155(7) 0.149(7) -0.002(4) 0.053(4) -0.001(4) C32 0.156(7) 0.155(7) 0.149(7) -0.002(4) 0.053(4) -0.001(4) C33 0.156(7) 0.155(7) 0.149(7) -0.002(4) 0.053(4) -0.001(4) C34 0.156(7) 0.155(7) 0.149(7) -0.002(4) 0.053(4) -0.001(4) C35 0.045(8) 0.047(8) 0.053(8) 0.004(7) 0.019(6) -0.001(6) C36 0.063(9) 0.065(9) 0.066(9) -0.003(7) 0.022(7) -0.003(7) C37 0.077(10) 0.076(10) 0.082(10) 0.008(8) 0.031(8) -0.003(8) C38 0.063(9) 0.065(9) 0.076(9) 0.002(7) 0.031(7) -0.007(7) C39 0.073(9) 0.064(9) 0.084(10) -0.006(8) 0.030(8) 0.009(8) C40 0.074(10) 0.079(10) 0.075(10) -0.006(8) 0.026(8) 0.005(8) C41 0.061(9) 0.063(9) 0.054(8) -0.005(7) 0.021(7) -0.006(7) C42 0.084(10) 0.086(11) 0.076(10) 0.006(8) 0.022(8) -0.005(8) C43 0.138(15) 0.141(15) 0.132(15) -0.002(9) 0.050(10) -0.002(9) C44 0.122(14) 0.126(14) 0.112(13) 0.006(9) 0.040(9) -0.003(9) C45 0.129(14) 0.124(14) 0.125(14) 0.001(9) 0.036(9) 0.007(9) C46 0.098(11) 0.100(12) 0.086(11) -0.007(8) 0.026(8) -0.001(9) C47 0.055(8) 0.061(9) 0.055(8) 0.002(7) 0.025(7) -0.003(7) C48 0.055(8) 0.048(8) 0.047(8) -0.005(7) 0.015(6) -0.005(7) C49 0.051(8) 0.051(8) 0.055(8) 0.004(7) 0.019(7) -0.005(7) C50 0.109(12) 0.100(12) 0.098(12) -0.002(9) 0.031(9) 0.014(9) C51 0.080(10) 0.073(10) 0.079(10) 0.001(8) 0.015(8) 0.007(8) C52 0.051(8) 0.061(9) 0.056(8) 0.007(7) 0.022(7) 0.002(7) C53 0.103(12) 0.109(12) 0.100(12) -0.001(9) 0.037(9) 0.015(9) C54 0.078(9) 0.066(9) 0.061(9) -0.001(7) 0.018(7) 0.021(8) C55 0.050(8) 0.062(9) 0.061(9) 0.002(7) 0.015(7) -0.002(7) C56 0.058(9) 0.061(9) 0.069(9) -0.009(7) 0.022(7) 0.006(7) C57 0.055(8) 0.054(8) 0.048(8) 0.003(7) 0.019(7) 0.002(7) C58 0.067(9) 0.066(9) 0.075(9) -0.007(8) 0.025(7) 0.003(7) C59 0.081(10) 0.089(11) 0.086(10) -0.004(8) 0.033(8) 0.002(8) C60 0.072(10) 0.087(11) 0.091(11) 0.001(8) 0.027(8) 0.005(8) C61 0.072(10) 0.066(10) 0.090(10) 0.005(8) 0.033(8) 0.006(8) C62 0.056(8) 0.059(9) 0.051(8) 0.010(7) 0.019(7) 0.007(7) C63 0.069(9) 0.076(10) 0.059(9) -0.004(7) 0.024(7) 0.013(8) C64 0.081(10) 0.075(10) 0.063(9) -0.008(8) 0.022(8) 0.001(8) C65 0.094(11) 0.101(12) 0.097(12) -0.010(9) 0.023(8) 0.008(9) C66 0.097(11) 0.109(12) 0.093(11) 0.001(9) 0.035(9) 0.007(9) C67 0.109(12) 0.110(12) 0.102(12) 0.005(9) 0.038(9) -0.005(9) C68 0.075(10) 0.083(10) 0.073(10) 0.008(8) 0.025(8) -0.001(8) C69 0.071(10) 0.086(10) 0.070(10) -0.006(8) 0.021(8) -0.009(8) C70 0.134(15) 0.140(15) 0.131(15) 0.007(9) 0.041(10) 0.000(9) C71 0.157(17) 0.158(17) 0.150(17) 0.003(10) 0.059(10) -0.008(10) C72 0.135(14) 0.131(14) 0.115(14) -0.002(9) 0.046(10) -0.005(9) C73 0.156(17) 0.158(17) 0.155(17) -0.008(10) 0.053(10) -0.004(10) C74 0.19(2) 0.19(2) 0.19(2) -0.001(10) 0.067(11) 0.001(10) C75 0.058(9) 0.063(9) 0.065(9) -0.008(7) 0.019(7) 0.001(7) C76 0.085(11) 0.091(11) 0.094(11) -0.005(8) 0.026(8) 0.011(8) C77 0.095(12) 0.114(13) 0.116(12) -0.002(9) 0.038(9) 0.010(9) C78 0.103(12) 0.102(12) 0.116(12) 0.000(9) 0.034(9) 0.006(9) C79 0.118(13) 0.115(13) 0.122(13) 0.003(9) 0.034(9) 0.004(9) C80 0.075(10) 0.070(10) 0.081(10) -0.003(8) 0.021(8) 0.004(8) C81 0.064(9) 0.070(9) 0.067(9) -0.014(8) 0.019(7) -0.008(7) C82 0.058(9) 0.075(10) 0.070(9) -0.009(8) 0.028(7) -0.009(7) C83 0.054(8) 0.077(9) 0.060(9) -0.009(7) 0.021(7) -0.007(7) C84 0.109(12) 0.117(13) 0.112(13) -0.005(9) 0.046(9) -0.009(9) C85 0.074(10) 0.090(11) 0.087(10) -0.014(8) 0.037(8) -0.004(8) C86 0.060(9) 0.065(9) 0.070(9) -0.012(7) 0.022(7) -0.001(7) C87 0.114(13) 0.135(14) 0.121(13) -0.002(9) 0.046(9) -0.001(9) C88 0.105(12) 0.118(13) 0.108(12) -0.003(9) 0.036(9) -0.010(9) C89 0.062(9) 0.065(9) 0.071(9) 0.009(7) 0.027(7) -0.002(7) C90 0.051(8) 0.051(8) 0.063(9) 0.006(7) 0.017(7) 0.007(7) C91 0.057(8) 0.055(8) 0.058(8) 0.004(7) 0.028(7) 0.000(7) C92 0.053(8) 0.063(9) 0.080(9) -0.001(8) 0.019(7) -0.006(7) C93 0.105(12) 0.101(12) 0.112(12) 0.001(9) 0.043(9) 0.012(9) C94 0.088(11) 0.085(11) 0.108(11) 0.002(8) 0.035(8) -0.009(8) C95 0.092(11) 0.084(11) 0.101(11) 0.001(8) 0.039(8) -0.008(8) C96 0.063(9) 0.067(9) 0.072(9) -0.002(7) 0.033(7) 0.000(7) C97 0.163(7) 0.158(8) 0.151(8) 0.002(4) 0.050(4) -0.003(4) C98 0.163(7) 0.158(8) 0.151(8) 0.002(4) 0.050(4) -0.003(4) C99 0.163(7) 0.158(8) 0.151(8) 0.002(4) 0.050(4) -0.003(4) C100 0.163(7) 0.158(8) 0.151(8) 0.002(4) 0.050(4) -0.003(4) C101 0.163(7) 0.158(8) 0.151(8) 0.002(4) 0.050(4) -0.003(4) C102 0.163(7) 0.158(8) 0.151(8) 0.002(4) 0.050(4) -0.003(4) C103 0.060(8) 0.041(8) 0.058(9) 0.008(7) 0.012(7) -0.009(7) C104 0.053(8) 0.052(8) 0.056(9) 0.004(7) 0.013(7) -0.001(7) C105 0.068(9) 0.062(9) 0.068(9) -0.007(7) 0.012(7) 0.004(7) C106 0.30(4) 0.31(4) 0.30(4) -0.008(10) 0.106(16) 0.004(10) C107 0.28(3) 0.28(3) 0.28(3) -0.002(10) 0.093(15) 0.004(10) C108 0.19(2) 0.19(2) 0.18(2) -0.011(10) 0.069(11) 0.006(10) C109 0.139(14) 0.124(14) 0.117(14) -0.003(9) 0.038(9) 0.006(9) C110 0.150(16) 0.153(16) 0.141(16) -0.002(9) 0.056(10) 0.008(10) C111 0.053(8) 0.064(9) 0.059(9) -0.006(7) 0.024(7) 0.004(7) C112 0.090(11) 0.087(11) 0.102(11) 0.009(8) 0.031(8) -0.007(8) C113 0.52(3) 0.52(3) 0.52(3) 0.000(4) 0.179(12) -0.001(4) C114 0.52(3) 0.52(3) 0.52(3) 0.000(4) 0.179(12) -0.001(4) C115 0.52(3) 0.52(3) 0.52(3) 0.000(4) 0.179(12) -0.001(4) C116 0.52(3) 0.52(3) 0.52(3) 0.000(4) 0.179(12) -0.001(4) C117 0.52(3) 0.52(3) 0.52(3) 0.000(4) 0.179(12) -0.001(4) C118 0.52(3) 0.52(3) 0.52(3) 0.000(4) 0.179(12) -0.001(4) C18B 0.067(9) 0.061(9) 0.073(9) 0.000(7) 0.026(7) -0.005(7) C119 0.072(9) 0.062(9) 0.079(10) -0.004(8) 0.020(8) -0.013(8) C120 0.093(11) 0.080(11) 0.089(11) 0.002(8) 0.022(8) 0.000(8) C121 0.152(16) 0.146(16) 0.149(16) 0.004(9) 0.055(10) -0.005(10) C122 0.122(14) 0.123(14) 0.126(14) 0.001(9) 0.036(9) -0.008(9) C123 0.143(15) 0.138(15) 0.135(15) -0.006(9) 0.047(10) -0.007(9) C124 0.23(3) 0.24(3) 0.23(3) -0.003(10) 0.081(13) 0.002(10) C125 0.174(19) 0.18(2) 0.175(19) -0.007(10) 0.063(11) 0.003(10) C126 0.062(9) 0.053(9) 0.066(9) 0.000(7) 0.014(7) -0.003(7) C127 0.071(9) 0.066(9) 0.067(9) 0.008(7) 0.023(7) 0.002(7) C128 0.061(9) 0.050(8) 0.061(9) 0.004(7) 0.021(7) -0.007(7) C129 0.094(11) 0.099(12) 0.097(11) -0.008(9) 0.033(9) 0.004(9) C130 0.079(10) 0.072(10) 0.078(10) 0.001(8) 0.021(8) -0.002(8) C131 0.092(11) 0.083(11) 0.091(11) 0.002(8) 0.022(8) 0.000(8) C132 0.106(12) 0.110(12) 0.100(12) -0.002(9) 0.038(9) -0.004(9) C133 0.095(11) 0.103(12) 0.096(11) 0.003(9) 0.028(9) -0.010(9) C134 0.047(8) 0.066(9) 0.067(9) -0.005(7) 0.020(7) 0.010(7) C135 0.052(8) 0.055(9) 0.063(9) -0.003(7) 0.019(7) 0.010(7) C136 0.059(9) 0.049(8) 0.070(9) -0.003(7) 0.011(7) -0.007(7) C137 0.126(13) 0.113(13) 0.117(13) 0.000(9) 0.036(9) 0.000(9) C138 0.108(12) 0.099(12) 0.106(12) 0.005(9) 0.029(9) 0.000(9) C139 0.095(11) 0.084(11) 0.084(11) 0.006(8) 0.023(8) -0.006(8) C140 0.107(12) 0.100(12) 0.101(12) 0.000(9) 0.032(9) -0.014(9) C141 0.085(10) 0.074(10) 0.074(10) 0.009(8) 0.022(8) -0.001(8) C142 0.070(9) 0.075(10) 0.069(9) 0.001(8) 0.028(7) 0.004(8) C143 0.054(8) 0.053(8) 0.058(8) 0.010(7) 0.021(7) 0.003(7) C144 0.061(9) 0.062(9) 0.072(9) 0.003(7) 0.022(7) 0.003(7) C145 0.102(12) 0.092(11) 0.095(11) 0.004(9) 0.028(8) -0.002(9) C146 0.106(12) 0.101(12) 0.103(12) 0.004(9) 0.030(9) -0.002(9) C147 0.101(12) 0.101(12) 0.107(12) 0.017(9) 0.034(9) -0.004(9) C148 0.106(12) 0.102(12) 0.110(12) 0.009(9) 0.042(9) 0.000(9) C149 0.066(9) 0.075(10) 0.071(9) 0.007(8) 0.033(7) -0.007(7) C150 0.073(10) 0.074(10) 0.086(10) 0.007(8) 0.034(8) -0.004(8) C151 0.099(11) 0.088(11) 0.090(11) -0.002(8) 0.027(8) -0.009(8) C152 0.150(16) 0.148(16) 0.149(16) -0.012(10) 0.045(10) 0.003(10) C153 0.110(13) 0.115(13) 0.115(13) -0.009(9) 0.034(9) -0.002(9) C154 0.161(17) 0.157(17) 0.148(17) -0.010(10) 0.051(10) 0.007(10) C155 0.158(18) 0.159(18) 0.156(17) -0.002(10) 0.054(10) 0.002(10) C156 0.28(3) 0.28(3) 0.28(3) -0.001(10) 0.095(15) 0.003(10) C157 0.29(4) 0.29(4) 0.29(4) -0.005(10) 0.100(16) 0.004(10) C158 0.079(10) 0.071(10) 0.076(10) -0.001(8) 0.023(8) -0.001(8) C160 0.096(11) 0.099(12) 0.093(11) -0.001(9) 0.029(8) -0.002(9) C161 0.283(16) 0.284(15) 0.282(16) -0.001(4) 0.096(6) 0.000(4) C162 0.283(16) 0.284(15) 0.282(16) -0.001(4) 0.096(6) 0.000(4) C163 0.283(16) 0.284(15) 0.282(16) -0.001(4) 0.096(6) 0.000(4) C164 0.283(16) 0.284(15) 0.282(16) -0.001(4) 0.096(6) 0.000(4) C165 0.283(16) 0.284(15) 0.282(16) -0.001(4) 0.096(6) 0.000(4) C166 0.283(16) 0.284(15) 0.282(16) -0.001(4) 0.096(6) 0.000(4) C66B 0.058(9) 0.071(9) 0.074(9) 0.005(8) 0.021(7) 0.006(7) C167 0.097(11) 0.102(12) 0.099(11) 0.011(9) 0.046(9) 0.005(8) C168 0.279(15) 0.285(15) 0.277(15) 0.001(4) 0.097(6) 0.001(4) C169 0.279(15) 0.285(15) 0.277(15) 0.001(4) 0.097(6) 0.001(4) C170 0.279(15) 0.285(15) 0.277(15) 0.001(4) 0.097(6) 0.001(4) C171 0.279(15) 0.285(15) 0.277(15) 0.001(4) 0.097(6) 0.001(4) C172 0.279(15) 0.285(15) 0.277(15) 0.001(4) 0.097(6) 0.001(4) C173 0.279(15) 0.285(15) 0.277(15) 0.001(4) 0.097(6) 0.001(4) C174 0.079(10) 0.079(10) 0.069(10) 0.002(8) 0.028(8) 0.001(8) C175 0.089(11) 0.089(11) 0.082(10) -0.001(8) 0.033(8) 0.002(8) C176 0.152(16) 0.150(16) 0.140(16) 0.004(10) 0.051(10) -0.005(10) C177 0.23(3) 0.23(3) 0.22(3) -0.002(10) 0.079(13) -0.006(10) C178 0.22(3) 0.22(3) 0.22(3) 0.000(10) 0.078(12) -0.005(10) C179 0.28(3) 0.28(3) 0.27(3) 0.004(10) 0.095(15) -0.004(10) C180 0.70(13) 0.70(13) 0.70(13) 0.000(10) 0.24(4) -0.001(10) C181 0.70(13) 0.70(13) 0.70(13) 0.000(10) 0.24(5) -0.001(10) C182 0.069(9) 0.086(10) 0.072(10) 0.011(8) 0.031(8) 0.007(8) C183 0.134(15) 0.142(15) 0.135(15) 0.005(9) 0.056(10) -0.003(9) C184 0.292(16) 0.292(16) 0.289(16) 0.001(4) 0.101(7) 0.000(4) C185 0.292(16) 0.292(16) 0.289(16) 0.001(4) 0.101(7) 0.000(4) C186 0.292(16) 0.292(16) 0.289(16) 0.001(4) 0.101(7) 0.000(4) C187 0.292(16) 0.292(16) 0.289(16) 0.001(4) 0.101(7) 0.000(4) C188 0.292(16) 0.292(16) 0.289(16) 0.001(4) 0.101(7) 0.000(4) C189 0.292(16) 0.292(16) 0.289(16) 0.001(4) 0.101(7) 0.000(4) C190 0.089(11) 0.095(11) 0.080(11) -0.016(8) 0.037(8) 0.009(8) C191 0.148(17) 0.163(17) 0.151(17) -0.001(10) 0.053(10) 0.002(10) C192 0.35(2) 0.35(2) 0.35(2) -0.002(4) 0.120(8) 0.001(4) C193 0.35(2) 0.35(2) 0.35(2) -0.002(4) 0.120(8) 0.001(4) C194 0.35(2) 0.35(2) 0.35(2) -0.002(4) 0.120(8) 0.001(4) C195 0.35(2) 0.35(2) 0.35(2) -0.002(4) 0.120(8) 0.001(4) C196 0.35(2) 0.35(2) 0.35(2) -0.002(4) 0.120(8) 0.001(4) C197 0.35(2) 0.35(2) 0.35(2) -0.002(4) 0.120(8) 0.001(4) O1 0.095(13) 0.089(13) 0.090(13) -0.003(9) 0.029(9) -0.010(9) C198 0.056(12) 0.051(12) 0.050(12) -0.011(9) 0.018(9) 0.007(9) C199 0.090(17) 0.088(17) 0.080(16) -0.007(10) 0.034(10) -0.004(10) C200 0.12(2) 0.12(2) 0.11(2) 0.000(10) 0.037(12) -0.002(10) O2 0.122(17) 0.130(17) 0.129(17) -0.009(10) 0.042(10) 0.007(10) C201 0.079(16) 0.086(16) 0.077(16) -0.001(9) 0.036(10) 0.010(9) C202 0.16(3) 0.16(3) 0.16(3) -0.002(10) 0.055(14) 0.004(10) C203 0.096(18) 0.096(18) 0.094(18) -0.001(10) 0.036(11) 0.007(10) O3 0.131(18) 0.144(19) 0.141(18) -0.014(10) 0.045(11) 0.003(10) C204 0.11(2) 0.11(2) 0.11(2) 0.001(10) 0.039(11) 0.000(10) C205 0.10(2) 0.11(2) 0.12(2) -0.003(10) 0.038(11) -0.003(10) C206 0.17(4) 0.18(4) 0.18(4) 0.001(10) 0.061(15) -0.002(10) O4 0.061(10) 0.055(10) 0.066(10) -0.003(8) 0.018(8) 0.008(8) C207 0.088(17) 0.083(17) 0.091(17) 0.000(10) 0.030(10) -0.001(10) C208 0.14(3) 0.14(3) 0.14(3) -0.003(10) 0.049(13) 0.001(10) C209 0.37(10) 0.37(10) 0.37(10) 0.001(10) 0.13(4) 0.001(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P6 2.299(5) . yes Au1 P1 2.307(5) . yes Au1 Au4 3.0820(11) . yes Au2 P2 2.302(5) . yes Au2 P3 2.303(5) . yes Au2 Au5 3.0277(11) . yes Au3 P4 2.306(5) . yes Au3 P5 2.308(6) . yes Au3 Au6 3.0509(11) . yes Au4 C103 1.952(16) . ? Au4 C150 1.980(11) . ? Au4 Cu6 2.824(3) . yes Au4 Cu3 2.888(3) . yes Au5 C66B 1.946(19) . ? Au5 C18B 2.076(18) . ? Au5 Cu1 2.789(3) . yes Au5 Cu4 2.895(3) . yes Au6 C134 1.873(7) . ? Au6 C174 2.01(2) . ? Au6 Cu5 2.838(3) . yes Au6 Cu2 2.876(3) . yes Au7 C158 1.963(18) . ? Au7 C111 1.995(15) . ? Au7 Cu4 2.750(3) . yes Au7 Cu3 2.763(3) . yes Au7 Cu1 3.055(3) . yes Au7 Cu6 3.071(3) . yes Au7 Au8 3.2449(12) . yes Au7 Au9 3.2463(13) . yes Au8 C182 1.94(2) . ? Au8 C126 2.044(6) . ? Au8 Cu1 2.774(3) . yes Au8 Cu5 2.788(4) . yes Au8 Cu4 2.990(3) . yes Au8 Cu2 3.025(3) . yes Au8 Au9 3.2267(13) . yes Au9 C190 1.93(2) . ? Au9 C142 2.015(6) . ? Au9 Cu6 2.768(3) . yes Au9 Cu2 2.768(3) . yes Au9 Cu5 3.029(3) . yes Au9 Cu3 3.040(3) . yes Cu1 C18B 2.041(18) . ? Cu1 C126 2.133(8) . ? Cu1 C111 2.228(15) . ? Cu1 C112 2.484(13) . ? Cu2 C134 2.082(7) . ? Cu2 C126 2.095(6) . ? Cu2 C142 2.185(6) . ? Cu2 C127 2.250(6) . ? Cu2 C135 2.337(7) . ? Cu3 C103 2.037(15) . ? Cu3 C111 2.117(16) . ? Cu3 C142 2.135(7) . ? Cu3 C143 2.334(6) . ? Cu3 C104 2.437(16) . ? Cu4 C66B 2.048(18) . ? Cu4 C182 2.095(19) . ? Cu4 C158 2.213(18) . ? Cu4 C183 2.240(19) . ? Cu4 C167 2.372(18) . ? Cu5 C174 2.137(18) . ? Cu5 C182 2.20(2) . ? Cu5 C190 2.22(2) . ? Cu5 C191 2.28(2) . ? Cu5 C175 2.456(18) . ? Cu6 C150 2.139(11) . ? Cu6 C158 2.147(17) . ? Cu6 C190 2.17(2) . ? Cu6 C160 2.246(17) . ? Cu6 C151 2.484(9) . ? P1 C13 1.77(2) . ? P1 C7 1.77(2) . ? P1 C1 1.81(2) . ? P2 C22 1.76(2) . ? P2 C29 1.800(15) . ? P2 C23 1.83(2) . ? P3 C47 1.706(13) . ? P3 C41 1.784(11) . ? P3 C35 1.817(10) . ? P4 C56 1.745(8) . ? P4 C63 1.797(8) . ? P4 C57 1.807(8) . ? P5 C81 1.711(11) . ? P5 C69 1.748(11) . ? P5 C75 1.817(10) . ? P6 C97 1.747(19) . ? P6 C90 1.777(9) . ? P6 C91 1.870(10) . ? P9 F15 1.537(19) . ? P9 F13 1.543(17) . ? P9 F14 1.554(18) . ? P9 F18 1.556(18) . ? P9 F17 1.62(2) . ? P9 F16 1.627(18) . ? P10 F22 1.546(18) . ? P10 F21 1.559(18) . ? P10 F19 1.571(19) . ? P10 F23 1.578(19) . ? P10 F20 1.614(17) . ? P10 F24 1.625(18) . ? P7 F3 1.44(3) . ? P7 F4 1.47(3) . ? P7 F5 1.49(4) . ? P7 F1 1.52(4) . ? P7 F2 1.55(3) . ? P7 F6 1.60(4) . ? P8 F11 1.42(3) . ? P8 F10 1.51(4) . ? P8 F12 1.53(3) . ? P8 F8 1.55(3) . ? P8 F9 1.56(3) . ? P8 F7 1.58(3) . ? C1 C6 1.37(3) . ? C1 C2 1.40(3) . ? C2 C3 1.35(3) . ? C2 H2 0.9500 . ? C3 C4 1.35(3) . ? C3 H3 0.9500 . ? C4 C5 1.26(3) . ? C4 H4 0.9500 . ? C5 C6 1.39(3) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.35(3) . ? C7 C12 1.38(3) . ? C8 C9 1.45(4) . ? C8 H8 0.9500 . ? C9 C10 1.33(4) . ? C9 H9 0.9500 . ? C10 C11 1.26(4) . ? C10 H10 0.9500 . ? C11 C12 1.43(4) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.20(3) . ? C14 C15 1.38(3) . ? C15 C20 1.37(3) . ? C15 C16 1.37(3) . ? C16 C17 1.40(3) . ? C16 H16 0.9500 . ? C17 C18 1.37(3) . ? C17 H17 0.9500 . ? C18 C21 1.38(3) . ? C18 C19 1.40(3) . ? C19 C20 1.36(4) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.19(3) . ? C23 C24 1.35(3) . ? C23 C28 1.40(3) . ? C24 C25 1.40(3) . ? C24 H24 0.9500 . ? C25 C26 1.39(4) . ? C25 H25 0.9500 . ? C26 C27 1.33(4) . ? C26 H26 0.9500 . ? C27 C28 1.50(4) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 C30 1.3900 . ? C29 C34 1.3900 . ? C30 C31 1.3900 . ? C30 H30 0.9500 . ? C31 C32 1.3900 . ? C31 H31 0.9500 . ? C32 C33 1.3900 . ? C32 H32 0.9500 . ? C33 C34 1.3900 . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C40 1.3431 . ? C35 C36 1.3822 . ? C36 C37 1.4354 . ? C36 H36 0.9500 . ? C37 C38 1.3890 . ? C37 H37 0.9500 . ? C38 C39 1.3029 . ? C38 H38 0.9500 . ? C39 C40 1.4967 . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C41 C42 1.3900 . ? C41 C46 1.3900 . ? C42 C43 1.3900 . ? C42 H42 0.9500 . ? C43 C44 1.3900 . ? C43 H43 0.9500 . ? C44 C45 1.3900 . ? C44 H44 0.9500 . ? C45 C46 1.3900 . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C48 1.1932 . ? C48 C49 1.507(13) . ? C49 C50 1.3900 . ? C49 C54 1.3900 . ? C50 C51 1.3900 . ? C50 H50 0.9500 . ? C51 C52 1.3900 . ? C51 H51 0.9500 . ? C52 C55 1.3645 . ? C52 C53 1.3900 . ? C53 C54 1.3900 . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C56 1.2279 . ? C57 C58 1.3745 . ? C57 C62 1.4475 . ? C58 C59 1.4251 . ? C58 H58 0.9500 . ? C59 C60 1.5375 . ? C59 H59 0.9500 . ? C60 C61 1.3031 . ? C60 H60 0.9500 . ? C61 C62 1.4408 . ? C61 H61 0.9500 . ? C62 H62 0.9500 . ? C63 C64 1.2533 . ? C63 C68 1.4211 . ? C64 C65 1.5596 . ? C64 H64 0.9500 . ? C65 C66 1.3879 . ? C65 H65 0.9500 . ? C66 C67 1.3594 . ? C66 H66 0.9500 . ? C67 C68 1.5044 . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? C69 C70 1.3900 . ? C69 C74 1.3900 . ? C70 C71 1.3900 . ? C70 H70 0.9500 . ? C71 C72 1.3900 . ? C71 H71 0.9500 . ? C72 C73 1.3900 . ? C72 H72 0.9500 . ? C73 C74 1.3900 . ? C73 H73 0.9500 . ? C74 H74 0.9500 . ? C75 C80 1.3475 . ? C75 C76 1.3625 . ? C76 C77 1.5139 . ? C76 H76 0.9500 . ? C77 C78 1.2659 . ? C77 H77 0.9500 . ? C78 C79 1.3384 . ? C78 H78 0.9500 . ? C79 C80 1.4919 . ? C79 H79 0.9500 . ? C80 H80 0.9500 . ? C81 C82 1.2200 . ? C82 C83 1.443(12) . ? C83 C84 1.3900 . ? C83 C88 1.3900 . ? C84 C85 1.3900 . ? C84 H84 0.9500 . ? C85 C86 1.3900 . ? C85 H85 0.9500 . ? C86 C87 1.3900 . ? C86 C89 1.3990 . ? C87 C88 1.3900 . ? C87 H87 0.9500 . ? C88 H88 0.9500 . ? C89 C90 1.1746 . ? C91 C92 1.3687 . ? C91 C96 1.4568 . ? C92 C93 1.3769 . ? C92 H92 0.9500 . ? C93 C94 1.4738 . ? C93 H93 0.9500 . ? C94 C95 1.4190 . ? C94 H94 0.9500 . ? C95 C96 1.3394 . ? C95 H95 0.9500 . ? C96 H96 0.9500 . ? C97 C98 1.3900 . ? C97 C102 1.3900 . ? C98 C99 1.3900 . ? C98 H98 0.9500 . ? C99 C100 1.3900 . ? C99 H99 0.9500 . ? C100 C101 1.3900 . ? C100 H100 0.9500 . ? C101 C102 1.3900 . ? C101 H101 0.9500 . ? C102 H102 0.9500 . ? C103 C104 1.2758 . ? C104 C105 1.34(2) . ? C105 C106 1.3900 . ? C105 C110 1.3900 . ? C106 C107 1.3900 . ? C106 H106 0.9500 . ? C107 C108 1.3900 . ? C107 H107 0.9500 . ? C108 C109 1.3900 . ? C108 H108 0.9500 . ? C109 C110 1.3900 . ? C109 H109 0.9500 . ? C110 H110 0.9500 . ? C111 C112 1.3567 . ? C112 C113 1.451(2) . ? C113 C114 1.3900 . ? C113 C118 1.3900 . ? C114 C115 1.3900 . ? C114 H114 0.9500 . ? C115 C116 1.3900 . ? C115 H115 0.9500 . ? C116 C117 1.3900 . ? C116 H116 0.9500 . ? C117 C118 1.3900 . ? C117 H117 0.9500 . ? C118 H118 0.9500 . ? C18B C119 1.2022 . ? C119 C120 1.46(2) . ? C120 C121 1.3900 . ? C120 C125 1.3900 . ? C121 C122 1.3900 . ? C121 H121 0.9500 . ? C122 C123 1.3900 . ? C122 H122 0.9500 . ? C123 C124 1.3900 . ? C123 H123 0.9500 . ? C124 C125 1.3900 . ? C124 H124 0.9500 . ? C125 H125 0.9500 . ? C126 C127 1.1931 . ? C127 C128 1.4447 . ? C128 C133 1.3280 . ? C128 C129 1.3810 . ? C129 C130 1.4020 . ? C129 H129 0.9500 . ? C130 C131 1.3191 . ? C130 H130 0.9500 . ? C131 C132 1.4553 . ? C131 H131 0.9500 . ? C132 C133 1.3548 . ? C132 H132 0.9500 . ? C133 H133 0.9500 . ? C134 C135 1.2624 . ? C135 C136 1.4990 . ? C136 C141 1.3846 . ? C136 C137 1.4002 . ? C137 C138 1.5944 . ? C137 H137 0.9500 . ? C138 C139 1.4792 . ? C138 H138 0.9500 . ? C139 C140 1.4369 . ? C139 H139 0.9500 . ? C140 C141 1.4375 . ? C140 H140 0.9500 . ? C141 H141 0.9500 . ? C142 C143 1.1852 . ? C143 C144 1.4007 . ? C144 C145 1.3510 . ? C144 C149 1.4363 . ? C145 C146 1.3850 . ? C145 H145 0.9500 . ? C146 C147 1.3711 . ? C146 H146 0.9500 . ? C147 C148 1.4300 . ? C147 H147 0.9500 . ? C148 C149 1.3975 . ? C148 H148 0.9500 . ? C149 H149 0.9500 . ? C150 C151 1.2278 . ? C151 C152 1.49(2) . ? C152 C153 1.3900 . ? C152 C157 1.3900 . ? C153 C154 1.3900 . ? C153 H153 0.9500 . ? C154 C155 1.3900 . ? C154 H154 0.9500 . ? C155 C156 1.3900 . ? C155 H155 0.9500 . ? C156 C157 1.3900 . ? C156 H156 0.9500 . ? C157 H157 0.9500 . ? C158 C160 1.1506 . ? C160 C161 1.46(3) . ? C161 C162 1.3900 . ? C161 C166 1.3900 . ? C162 C163 1.3900 . ? C162 H162 0.9500 . ? C163 C164 1.3900 . ? C163 H163 0.9500 . ? C164 C165 1.3900 . ? C164 H164 0.9500 . ? C165 C166 1.3900 . ? C165 H165 0.9500 . ? C166 H166 0.9500 . ? C66B C167 1.2152 . ? C167 C168 1.55(3) . ? C168 C169 1.3900 . ? C168 C173 1.3900 . ? C169 C170 1.3900 . ? C169 H169 0.9500 . ? C170 C171 1.3900 . ? C170 H170 0.9500 . ? C171 C172 1.3900 . ? C171 H171 0.9500 . ? C172 C173 1.3900 . ? C172 H172 0.9500 . ? C173 H173 0.9500 . ? C174 C175 1.2035 . ? C175 C176 1.59(3) . ? C176 C177 1.3900 . ? C176 C181 1.3900 . ? C177 C178 1.3900 . ? C177 H177 0.9500 . ? C178 C179 1.3900 . ? C178 H178 0.9500 . ? C179 C180 1.3900 . ? C179 H179 0.9500 . ? C180 C181 1.3900 . ? C180 H180 0.9500 . ? C181 H181 0.9500 . ? C182 C183 1.1655 . ? C183 C184 1.64(3) . ? C184 C185 1.3900 . ? C184 C189 1.3900 . ? C185 C186 1.3900 . ? C185 H185 0.9500 . ? C186 C187 1.3900 . ? C186 H186 0.9500 . ? C187 C188 1.3900 . ? C187 H187 0.9500 . ? C188 C189 1.3900 . ? C188 H188 0.9500 . ? C189 H189 0.9500 . ? C190 C191 1.0717 . ? C191 C192 1.506(2) . ? C192 C193 1.3900 . ? C192 C197 1.3900 . ? C193 C194 1.3900 . ? C193 H193 0.9500 . ? C194 C195 1.3900 . ? C194 H194 0.9500 . ? C195 C196 1.3900 . ? C195 H195 0.9500 . ? C196 C197 1.3900 . ? C196 H196 0.9500 . ? C197 H197 0.9500 . ? O1 C198 1.183(17) . ? C198 C200 1.473(15) . ? C198 C199 1.481(15) . ? C199 H19A 0.9800 . ? C199 H19B 0.9800 . ? C199 H19C 0.9800 . ? C200 H20A 0.9800 . ? C200 H20B 0.9800 . ? C200 H20C 0.9800 . ? O2 C201 1.158(19) . ? C201 C203 1.43(2) . ? C201 C202 1.45(2) . ? C202 H20D 0.9800 . ? C202 H20E 0.9800 . ? C202 H20F 0.9800 . ? C203 H20G 0.9800 . ? C203 H20H 0.9800 . ? C203 H20I 0.9800 . ? O3 C204 1.13(2) . ? O3 C206 1.85(5) . ? O3 C205 1.87(5) . ? C204 C205 1.459(16) . ? C204 C206 1.464(16) . ? C205 H20J 0.9800 . ? C205 H20K 0.9800 . ? C205 H20L 0.9800 . ? C206 H20M 0.9800 . ? C206 H20N 0.9800 . ? C206 H20O 0.9800 . ? O4 C207 1.150(10) . ? C207 C209 1.449(9) . ? C207 C208 1.452(9) . ? C208 H20P 0.9800 . ? C208 H20Q 0.9800 . ? C208 H20R 0.9800 . ? C209 H20S 0.9800 . ? C209 H20T 0.9800 . ? C209 H20U 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 P6 Au1 P1 171.32(18) . . ? P6 Au1 Au4 95.12(13) . . ? P1 Au1 Au4 93.47(12) . . ? P2 Au2 P3 171.16(18) . . ? P2 Au2 Au5 95.81(13) . . ? P3 Au2 Au5 92.13(13) . . ? P4 Au3 P5 171.27(19) . . ? P4 Au3 Au6 94.29(13) . . ? P5 Au3 Au6 94.31(13) . . ? C103 Au4 C150 177.5(5) . . ? C103 Au4 Cu6 131.8(4) . . ? C150 Au4 Cu6 49.1(3) . . ? C103 Au4 Cu3 44.8(5) . . ? C150 Au4 Cu3 134.9(3) . . ? Cu6 Au4 Cu3 90.15(8) . . ? C103 Au4 Au1 96.4(4) . . ? C150 Au4 Au1 83.2(3) . . ? Cu6 Au4 Au1 130.58(6) . . ? Cu3 Au4 Au1 139.20(6) . . ? C66B Au5 C18B 175.8(7) . . ? C66B Au5 Cu1 133.4(5) . . ? C18B Au5 Cu1 46.8(5) . . ? C66B Au5 Cu4 45.0(5) . . ? C18B Au5 Cu4 133.6(5) . . ? Cu1 Au5 Cu4 90.30(8) . . ? C66B Au5 Au2 86.7(5) . . ? C18B Au5 Au2 94.0(5) . . ? Cu1 Au5 Au2 138.85(7) . . ? Cu4 Au5 Au2 130.82(6) . . ? C134 Au6 C174 177.0(5) . . ? C134 Au6 Cu5 133.0(2) . . ? C174 Au6 Cu5 48.7(5) . . ? C134 Au6 Cu2 46.3(2) . . ? C174 Au6 Cu2 136.3(5) . . ? Cu5 Au6 Cu2 89.99(8) . . ? C134 Au6 Au3 89.33(19) . . ? C174 Au6 Au3 88.4(5) . . ? Cu5 Au6 Au3 136.03(7) . . ? Cu2 Au6 Au3 133.98(6) . . ? C158 Au7 C111 170.2(7) . . ? C158 Au7 Cu4 52.9(5) . . ? C111 Au7 Cu4 132.8(4) . . ? C158 Au7 Cu3 129.4(5) . . ? C111 Au7 Cu3 49.7(5) . . ? Cu4 Au7 Cu3 156.60(9) . . ? C158 Au7 Cu1 140.5(6) . . ? C111 Au7 Cu1 46.8(4) . . ? Cu4 Au7 Cu1 87.80(9) . . ? Cu3 Au7 Cu1 84.81(8) . . ? C158 Au7 Cu6 44.0(5) . . ? C111 Au7 Cu6 137.2(5) . . ? Cu4 Au7 Cu6 84.92(9) . . ? Cu3 Au7 Cu6 87.61(9) . . ? Cu1 Au7 Cu6 142.74(9) . . ? C158 Au7 Au8 97.6(6) . . ? C111 Au7 Au8 92.0(4) . . ? Cu4 Au7 Au8 59.16(6) . . ? Cu3 Au7 Au8 99.34(6) . . ? Cu1 Au7 Au8 52.15(6) . . ? Cu6 Au7 Au8 93.56(6) . . ? C158 Au7 Au9 89.7(5) . . ? C111 Au7 Au9 96.6(5) . . ? Cu4 Au7 Au9 98.30(7) . . ? Cu3 Au7 Au9 60.15(6) . . ? Cu1 Au7 Au9 93.44(6) . . ? Cu6 Au7 Au9 51.88(7) . . ? Au8 Au7 Au9 59.61(3) . . ? C182 Au8 C126 174.0(7) . . ? C182 Au8 Cu1 131.2(5) . . ? C126 Au8 Cu1 49.8(2) . . ? C182 Au8 Cu5 51.9(6) . . ? C126 Au8 Cu5 130.1(2) . . ? Cu1 Au8 Cu5 158.23(10) . . ? C182 Au8 Cu4 44.2(5) . . ? C126 Au8 Cu4 138.1(2) . . ? Cu1 Au8 Cu4 88.65(9) . . ? Cu5 Au8 Cu4 85.95(9) . . ? C182 Au8 Cu2 139.6(6) . . ? C126 Au8 Cu2 43.70(18) . . ? Cu1 Au8 Cu2 83.84(8) . . ? Cu5 Au8 Cu2 87.95(9) . . ? Cu4 Au8 Cu2 143.29(8) . . ? C182 Au8 Au9 96.3(7) . . ? C126 Au8 Au9 89.21(16) . . ? Cu1 Au8 Au9 99.49(6) . . ? Cu5 Au8 Au9 59.96(8) . . ? Cu4 Au8 Au9 93.93(7) . . ? Cu2 Au8 Au9 52.45(6) . . ? C182 Au8 Au7 89.6(6) . . ? C126 Au8 Au7 95.4(2) . . ? Cu1 Au8 Au7 60.40(6) . . ? Cu5 Au8 Au7 100.25(7) . . ? Cu4 Au8 Au7 52.14(6) . . ? Cu2 Au8 Au7 93.73(6) . . ? Au9 Au8 Au7 60.21(3) . . ? C190 Au9 C142 168.0(6) . . ? C190 Au9 Cu6 51.3(7) . . ? C142 Au9 Cu6 130.35(18) . . ? C190 Au9 Cu2 132.8(7) . . ? C142 Au9 Cu2 51.46(17) . . ? Cu6 Au9 Cu2 158.04(10) . . ? C190 Au9 Cu5 47.1(6) . . ? C142 Au9 Cu5 139.64(17) . . ? Cu6 Au9 Cu5 85.88(9) . . ? Cu2 Au9 Cu5 88.21(9) . . ? C190 Au9 Cu3 139.5(7) . . ? C142 Au9 Cu3 44.44(18) . . ? Cu6 Au9 Cu3 88.15(8) . . ? Cu2 Au9 Cu3 84.45(8) . . ? Cu5 Au9 Cu3 144.48(9) . . ? C190 Au9 Au8 93.4(6) . . ? C142 Au9 Au8 97.64(16) . . ? Cu6 Au9 Au8 100.08(7) . . ? Cu2 Au9 Au8 60.03(6) . . ? Cu5 Au9 Au8 52.81(8) . . ? Cu3 Au9 Au8 94.16(6) . . ? C190 Au9 Au7 99.5(6) . . ? C142 Au9 Au7 90.12(17) . . ? Cu6 Au9 Au7 60.80(7) . . ? Cu2 Au9 Au7 98.81(6) . . ? Cu5 Au9 Au7 95.26(7) . . ? Cu3 Au9 Au7 52.03(6) . . ? Au8 Au9 Au7 60.17(3) . . ? C18B Cu1 C126 119.3(5) . . ? C18B Cu1 C111 132.8(7) . . ? C126 Cu1 C111 107.9(5) . . ? C18B Cu1 C112 115.8(7) . . ? C126 Cu1 C112 116.3(5) . . ? C111 Cu1 C112 32.90(17) . . ? C18B Cu1 Au8 110.1(5) . . ? C126 Cu1 Au8 47.03(18) . . ? C111 Cu1 Au8 100.7(4) . . ? C112 Cu1 Au8 130.9(4) . . ? C18B Cu1 Au5 47.9(5) . . ? C126 Cu1 Au5 123.9(2) . . ? C111 Cu1 Au5 104.6(4) . . ? C112 Cu1 Au5 115.9(4) . . ? Au8 Cu1 Au5 82.99(8) . . ? C18B Cu1 Au7 124.2(5) . . ? C126 Cu1 Au7 99.1(2) . . ? C111 Cu1 Au7 40.7(4) . . ? C112 Cu1 Au7 73.0(4) . . ? Au8 Cu1 Au7 67.45(6) . . ? Au5 Cu1 Au7 77.79(7) . . ? C134 Cu2 C126 130.7(3) . . ? C134 Cu2 C142 119.5(3) . . ? C126 Cu2 C142 109.2(3) . . ? C134 Cu2 C127 116.9(3) . . ? C126 Cu2 C127 31.62(9) . . ? C142 Cu2 C127 118.9(3) . . ? C134 Cu2 C135 32.56(10) . . ? C126 Cu2 C135 137.7(3) . . ? C142 Cu2 C135 105.8(3) . . ? C127 Cu2 C135 108.9(3) . . ? C134 Cu2 Au9 106.0(2) . . ? C126 Cu2 Au9 101.7(2) . . ? C142 Cu2 Au9 46.18(17) . . ? C127 Cu2 Au9 131.33(19) . . ? C135 Cu2 Au9 119.66(19) . . ? C134 Cu2 Au6 40.6(2) . . ? C126 Cu2 Au6 106.6(2) . . ? C142 Cu2 Au6 121.6(2) . . ? C127 Cu2 Au6 115.89(19) . . ? C135 Cu2 Au6 73.09(16) . . ? Au9 Cu2 Au6 82.49(8) . . ? C134 Cu2 Au8 117.1(2) . . ? C126 Cu2 Au8 42.39(18) . . ? C142 Cu2 Au8 99.92(18) . . ? C127 Cu2 Au8 72.98(16) . . ? C135 Cu2 Au8 148.31(18) . . ? Au9 Cu2 Au8 67.52(6) . . ? Au6 Cu2 Au8 77.82(7) . . ? C103 Cu3 C111 119.1(6) . . ? C103 Cu3 C142 129.6(5) . . ? C111 Cu3 C142 110.8(5) . . ? C103 Cu3 C143 117.4(4) . . ? C111 Cu3 C143 118.8(5) . . ? C142 Cu3 C143 30.34(8) . . ? C103 Cu3 C104 31.6(2) . . ? C111 Cu3 C104 105.9(5) . . ? C142 Cu3 C104 136.6(4) . . ? C143 Cu3 C104 109.9(4) . . ? C103 Cu3 Au7 107.0(4) . . ? C111 Cu3 Au7 45.9(4) . . ? C142 Cu3 Au7 101.92(19) . . ? C143 Cu3 Au7 129.79(18) . . ? C104 Cu3 Au7 120.3(3) . . ? C103 Cu3 Au4 42.4(4) . . ? C111 Cu3 Au4 121.9(5) . . ? C142 Cu3 Au4 104.01(18) . . ? C143 Cu3 Au4 114.77(17) . . ? C104 Cu3 Au4 74.0(4) . . ? Au7 Cu3 Au4 82.88(8) . . ? C103 Cu3 Au9 118.3(5) . . ? C111 Cu3 Au9 100.2(4) . . ? C142 Cu3 Au9 41.39(17) . . ? C143 Cu3 Au9 71.15(17) . . ? C104 Cu3 Au9 148.3(3) . . ? Au7 Cu3 Au9 67.83(6) . . ? Au4 Cu3 Au9 77.12(7) . . ? C66B Cu4 C182 129.4(8) . . ? C66B Cu4 C158 120.4(7) . . ? C182 Cu4 C158 109.3(8) . . ? C66B Cu4 C183 115.9(8) . . ? C182 Cu4 C183 31.0(2) . . ? C158 Cu4 C183 119.9(8) . . ? C66B Cu4 C167 30.8(3) . . ? C182 Cu4 C167 134.8(8) . . ? C158 Cu4 C167 110.0(7) . . ? C183 Cu4 C167 107.3(7) . . ? C66B Cu4 Au7 107.1(6) . . ? C182 Cu4 Au7 101.2(6) . . ? C158 Cu4 Au7 45.0(5) . . ? C183 Cu4 Au7 130.3(6) . . ? C167 Cu4 Au7 122.4(5) . . ? C66B Cu4 Au5 42.2(6) . . ? C182 Cu4 Au5 105.3(6) . . ? C158 Cu4 Au5 119.7(5) . . ? C183 Cu4 Au5 115.3(7) . . ? C167 Cu4 Au5 73.0(5) . . ? Au7 Cu4 Au5 81.20(8) . . ? C66B Cu4 Au8 117.6(5) . . ? C182 Cu4 Au8 40.1(6) . . ? C158 Cu4 Au8 99.7(5) . . ? C183 Cu4 Au8 70.1(6) . . ? C167 Cu4 Au8 145.6(5) . . ? Au7 Cu4 Au8 68.70(7) . . ? Au5 Cu4 Au8 77.54(7) . . ? C174 Cu5 C182 121.5(8) . . ? C174 Cu5 C190 130.0(8) . . ? C182 Cu5 C190 107.9(8) . . ? C174 Cu5 C191 118.5(8) . . ? C182 Cu5 C191 116.8(8) . . ? C190 Cu5 C191 27.5(3) . . ? C174 Cu5 C175 29.3(2) . . ? C182 Cu5 C175 110.6(7) . . ? C190 Cu5 C175 135.5(8) . . ? C191 Cu5 C175 111.6(8) . . ? C174 Cu5 Au8 109.9(6) . . ? C182 Cu5 Au8 43.8(6) . . ? C190 Cu5 Au8 100.1(6) . . ? C191 Cu5 Au8 125.2(6) . . ? C175 Cu5 Au8 123.1(5) . . ? C174 Cu5 Au6 44.9(5) . . ? C182 Cu5 Au6 120.5(6) . . ? C190 Cu5 Au6 104.2(6) . . ? C191 Cu5 Au6 114.9(6) . . ? C175 Cu5 Au6 74.2(5) . . ? Au8 Cu5 Au6 82.46(9) . . ? C174 Cu5 Au9 121.6(6) . . ? C182 Cu5 Au9 96.4(5) . . ? C190 Cu5 Au9 39.5(6) . . ? C191 Cu5 Au9 66.5(6) . . ? C175 Cu5 Au9 148.7(5) . . ? Au8 Cu5 Au9 67.23(7) . . ? Au6 Cu5 Au9 78.67(8) . . ? C150 Cu6 C158 133.5(6) . . ? C150 Cu6 C190 114.0(6) . . ? C158 Cu6 C190 111.7(8) . . ? C150 Cu6 C160 121.4(5) . . ? C158 Cu6 C160 30.3(2) . . ? C190 Cu6 C160 120.1(7) . . ? C150 Cu6 C151 29.62(12) . . ? C158 Cu6 C151 137.8(6) . . ? C190 Cu6 C151 105.2(7) . . ? C160 Cu6 C151 111.5(5) . . ? C150 Cu6 Au9 106.5(2) . . ? C158 Cu6 Au9 99.9(5) . . ? C190 Cu6 Au9 43.9(6) . . ? C160 Cu6 Au9 127.3(4) . . ? C151 Cu6 Au9 121.1(3) . . ? C150 Cu6 Au4 44.4(3) . . ? C158 Cu6 Au4 104.3(5) . . ? C190 Cu6 Au4 118.6(6) . . ? C160 Cu6 Au4 116.2(5) . . ? C151 Cu6 Au4 73.9(3) . . ? Au9 Cu6 Au4 82.78(9) . . ? C150 Cu6 Au7 122.3(3) . . ? C158 Cu6 Au7 39.4(5) . . ? C190 Cu6 Au7 99.4(6) . . ? C160 Cu6 Au7 69.3(4) . . ? C151 Cu6 Au7 149.5(4) . . ? Au9 Cu6 Au7 67.32(6) . . ? Au4 Cu6 Au7 78.67(8) . . ? C13 P1 C7 104.4(10) . . ? C13 P1 C1 107.6(10) . . ? C7 P1 C1 102.6(10) . . ? C13 P1 Au1 109.7(7) . . ? C7 P1 Au1 116.5(7) . . ? C1 P1 Au1 115.1(7) . . ? C22 P2 C29 103.9(8) . . ? C22 P2 C23 106.9(10) . . ? C29 P2 C23 106.7(9) . . ? C22 P2 Au2 107.5(8) . . ? C29 P2 Au2 119.0(5) . . ? C23 P2 Au2 111.9(7) . . ? C47 P3 C41 105.0(6) . . ? C47 P3 C35 104.9(6) . . ? C41 P3 C35 104.5(5) . . ? C47 P3 Au2 111.6(5) . . ? C41 P3 Au2 114.4(4) . . ? C35 P3 Au2 115.4(4) . . ? C56 P4 C63 104.2(4) . . ? C56 P4 C57 105.3(4) . . ? C63 P4 C57 104.8(4) . . ? C56 P4 Au3 111.3(3) . . ? C63 P4 Au3 116.5(4) . . ? C57 P4 Au3 113.7(3) . . ? C81 P5 C69 104.3(6) . . ? C81 P5 C75 103.5(6) . . ? C69 P5 C75 104.2(5) . . ? C81 P5 Au3 110.0(4) . . ? C69 P5 Au3 121.2(5) . . ? C75 P5 Au3 112.1(4) . . ? C97 P6 C90 104.2(9) . . ? C97 P6 C91 105.0(5) . . ? C90 P6 C91 106.2(5) . . ? C97 P6 Au1 119.0(7) . . ? C90 P6 Au1 108.7(4) . . ? C91 P6 Au1 112.8(3) . . ? F15 P9 F13 90.6(11) . . ? F15 P9 F14 91.6(11) . . ? F13 P9 F14 176.8(12) . . ? F15 P9 F18 94.4(12) . . ? F13 P9 F18 90.5(10) . . ? F14 P9 F18 91.6(10) . . ? F15 P9 F17 172.1(12) . . ? F13 P9 F17 83.5(10) . . ? F14 P9 F17 94.1(11) . . ? F18 P9 F17 90.9(11) . . ? F15 P9 F16 87.2(11) . . ? F13 P9 F16 88.8(9) . . ? F14 P9 F16 89.0(10) . . ? F18 P9 F16 178.3(11) . . ? F17 P9 F16 87.5(10) . . ? F22 P10 F21 87.9(11) . . ? F22 P10 F19 96.7(11) . . ? F21 P10 F19 91.0(10) . . ? F22 P10 F23 94.8(11) . . ? F21 P10 F23 176.7(11) . . ? F19 P10 F23 90.7(10) . . ? F22 P10 F20 85.6(9) . . ? F21 P10 F20 89.2(9) . . ? F19 P10 F20 177.7(10) . . ? F23 P10 F20 89.1(9) . . ? F22 P10 F24 174.0(11) . . ? F21 P10 F24 92.4(10) . . ? F19 P10 F24 89.2(10) . . ? F23 P10 F24 84.8(10) . . ? F20 P10 F24 88.5(9) . . ? F3 P7 F4 94(2) . . ? F3 P7 F5 173(2) . . ? F4 P7 F5 93(2) . . ? F3 P7 F1 88(2) . . ? F4 P7 F1 88(2) . . ? F5 P7 F1 92(2) . . ? F3 P7 F2 87.7(19) . . ? F4 P7 F2 90.9(18) . . ? F5 P7 F2 92(2) . . ? F1 P7 F2 176(2) . . ? F3 P7 F6 85(2) . . ? F4 P7 F6 178(2) . . ? F5 P7 F6 87(2) . . ? F1 P7 F6 90(2) . . ? F2 P7 F6 91(2) . . ? F11 P8 F10 87(2) . . ? F11 P8 F12 91.2(18) . . ? F10 P8 F12 172.3(19) . . ? F11 P8 F8 92.2(18) . . ? F10 P8 F8 91.8(18) . . ? F12 P8 F8 95.6(17) . . ? F11 P8 F9 173(2) . . ? F10 P8 F9 90.0(19) . . ? F12 P8 F9 91.4(17) . . ? F8 P8 F9 93.5(16) . . ? F11 P8 F7 85.9(16) . . ? F10 P8 F7 87.6(17) . . ? F12 P8 F7 84.9(15) . . ? F8 P8 F7 178.0(17) . . ? F9 P8 F7 88.4(15) . . ? C6 C1 C2 119(2) . . ? C6 C1 P1 120.7(18) . . ? C2 C1 P1 119.7(16) . . ? C3 C2 C1 118(2) . . ? C3 C2 H2 121.2 . . ? C1 C2 H2 121.2 . . ? C2 C3 C4 120(3) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? C5 C4 C3 122(3) . . ? C5 C4 H4 118.8 . . ? C3 C4 H4 118.8 . . ? C4 C5 C6 121(3) . . ? C4 C5 H5 119.5 . . ? C6 C5 H5 119.5 . . ? C1 C6 C5 118(2) . . ? C1 C6 H6 120.9 . . ? C5 C6 H6 120.9 . . ? C8 C7 C12 118(2) . . ? C8 C7 P1 122.8(18) . . ? C12 C7 P1 117.9(18) . . ? C7 C8 C9 121(3) . . ? C7 C8 H8 119.4 . . ? C9 C8 H8 119.4 . . ? C10 C9 C8 118(3) . . ? C10 C9 H9 121.0 . . ? C8 C9 H9 121.0 . . ? C11 C10 C9 121(3) . . ? C11 C10 H10 119.6 . . ? C9 C10 H10 119.6 . . ? C10 C11 C12 124(4) . . ? C10 C11 H11 118.0 . . ? C12 C11 H11 118.0 . . ? C7 C12 C11 118(3) . . ? C7 C12 H12 121.2 . . ? C11 C12 H12 121.2 . . ? C14 C13 P1 175(2) . . ? C13 C14 C15 176(2) . . ? C20 C15 C16 118(2) . . ? C20 C15 C14 121(2) . . ? C16 C15 C14 120.6(19) . . ? C15 C16 C17 121(2) . . ? C15 C16 H16 119.6 . . ? C17 C16 H16 119.6 . . ? C18 C17 C16 121(2) . . ? C18 C17 H17 119.4 . . ? C16 C17 H17 119.4 . . ? C17 C18 C21 119.5(19) . . ? C17 C18 C19 117(2) . . ? C21 C18 C19 124(2) . . ? C20 C19 C18 122(3) . . ? C20 C19 H19 119.1 . . ? C18 C19 H19 119.1 . . ? C19 C20 C15 121(3) . . ? C19 C20 H20 119.4 . . ? C15 C20 H20 119.4 . . ? C22 C21 C18 177(2) . . ? C21 C22 P2 170(2) . . ? C24 C23 C28 125(2) . . ? C24 C23 P2 120.1(16) . . ? C28 C23 P2 115.3(16) . . ? C23 C24 C25 121(2) . . ? C23 C24 H24 119.6 . . ? C25 C24 H24 119.6 . . ? C26 C25 C24 117(3) . . ? C26 C25 H25 121.6 . . ? C24 C25 H25 121.6 . . ? C27 C26 C25 124(3) . . ? C27 C26 H26 118.0 . . ? C25 C26 H26 118.0 . . ? C26 C27 C28 120(3) . . ? C26 C27 H27 119.9 . . ? C28 C27 H27 119.9 . . ? C23 C28 C27 113(2) . . ? C23 C28 H28 123.3 . . ? C27 C28 H28 123.3 . . ? C30 C29 C34 120.0 . . ? C30 C29 P2 119.4(7) . . ? C34 C29 P2 120.4(7) . . ? C31 C30 C29 120.0 . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C30 C31 C32 120.0 . . ? C30 C31 H31 120.0 . . ? C32 C31 H31 120.0 . . ? C31 C32 C33 120.0 . . ? C31 C32 H32 120.0 . . ? C33 C32 H32 120.0 . . ? C34 C33 C32 120.0 . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C33 C34 C29 120.0 . . ? C33 C34 H34 120.0 . . ? C29 C34 H34 120.0 . . ? C40 C35 C36 123.0 . . ? C40 C35 P3 118.2(5) . . ? C36 C35 P3 118.7(5) . . ? C35 C36 C37 118.2 . . ? C35 C36 H36 120.9 . . ? C37 C36 H36 120.9 . . ? C38 C37 C36 119.1 . . ? C38 C37 H37 120.5 . . ? C36 C37 H37 120.5 . . ? C39 C38 C37 121.9 . . ? C39 C38 H38 119.0 . . ? C37 C38 H38 119.0 . . ? C38 C39 C40 120.1 . . ? C38 C39 H39 119.9 . . ? C40 C39 H39 119.9 . . ? C35 C40 C39 117.1 . . ? C35 C40 H40 121.4 . . ? C39 C40 H40 121.4 . . ? C42 C41 C46 120.0 . . ? C42 C41 P3 119.2(5) . . ? C46 C41 P3 119.6(4) . . ? C43 C42 C41 120.0 . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C42 C43 C44 120.0 . . ? C42 C43 H43 120.0 . . ? C44 C43 H43 120.0 . . ? C45 C44 C43 120.0 . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C46 C45 C44 120.0 . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? C45 C46 C41 120.0 . . ? C45 C46 H46 120.0 . . ? C41 C46 H46 120.0 . . ? C48 C47 P3 174.0(4) . . ? C47 C48 C49 175.2(9) . . ? C50 C49 C54 120.0 . . ? C50 C49 C48 120.0(7) . . ? C54 C49 C48 120.0(7) . . ? C49 C50 C51 120.0 . . ? C49 C50 H50 120.0 . . ? C51 C50 H50 120.0 . . ? C52 C51 C50 120.0 . . ? C52 C51 H51 120.0 . . ? C50 C51 H51 120.0 . . ? C55 C52 C51 122.2 . . ? C55 C52 C53 117.7 . . ? C51 C52 C53 120.0 . . ? C52 C53 C54 120.0 . . ? C52 C53 H53 120.0 . . ? C54 C53 H53 120.0 . . ? C53 C54 C49 120.0 . . ? C53 C54 H54 120.0 . . ? C49 C54 H54 120.0 . . ? C56 C55 C52 177.7 . . ? C55 C56 P4 164.5(3) . . ? C58 C57 C62 125.0 . . ? C58 C57 P4 121.2(2) . . ? C62 C57 P4 113.8(2) . . ? C57 C58 C59 120.5 . . ? C57 C58 H58 119.8 . . ? C59 C58 H58 119.8 . . ? C58 C59 C60 111.7 . . ? C58 C59 H59 124.1 . . ? C60 C59 H59 124.1 . . ? C61 C60 C59 128.0 . . ? C61 C60 H60 116.0 . . ? C59 C60 H60 116.0 . . ? C60 C61 C62 118.0 . . ? C60 C61 H61 121.0 . . ? C62 C61 H61 121.0 . . ? C61 C62 C57 116.5 . . ? C61 C62 H62 121.7 . . ? C57 C62 H62 121.7 . . ? C64 C63 C68 121.9 . . ? C64 C63 P4 121.8(3) . . ? C68 C63 P4 116.3(3) . . ? C63 C64 C65 121.6 . . ? C63 C64 H64 119.2 . . ? C65 C64 H64 119.2 . . ? C66 C65 C64 116.9 . . ? C66 C65 H65 121.6 . . ? C64 C65 H65 121.6 . . ? C67 C66 C65 121.2 . . ? C67 C66 H66 119.4 . . ? C65 C66 H66 119.4 . . ? C66 C67 C68 119.8 . . ? C66 C67 H67 120.1 . . ? C68 C67 H67 120.1 . . ? C63 C68 C67 117.9 . . ? C63 C68 H68 121.1 . . ? C67 C68 H68 121.1 . . ? C70 C69 C74 120.0 . . ? C70 C69 P5 116.9(4) . . ? C74 C69 P5 123.0(4) . . ? C71 C70 C69 120.0 . . ? C71 C70 H70 120.0 . . ? C69 C70 H70 120.0 . . ? C70 C71 C72 120.0 . . ? C70 C71 H71 120.0 . . ? C72 C71 H71 120.0 . . ? C71 C72 C73 120.0 . . ? C71 C72 H72 120.0 . . ? C73 C72 H72 120.0 . . ? C74 C73 C72 120.0 . . ? C74 C73 H73 120.0 . . ? C72 C73 H73 120.0 . . ? C73 C74 C69 120.0 . . ? C73 C74 H74 120.0 . . ? C69 C74 H74 120.0 . . ? C80 C75 C76 122.1 . . ? C80 C75 P5 117.7(3) . . ? C76 C75 P5 119.3(4) . . ? C75 C76 C77 116.3 . . ? C75 C76 H76 121.9 . . ? C77 C76 H76 121.9 . . ? C78 C77 C76 123.7 . . ? C78 C77 H77 118.2 . . ? C76 C77 H77 118.2 . . ? C77 C78 C79 118.0 . . ? C77 C78 H78 121.0 . . ? C79 C78 H78 121.0 . . ? C78 C79 C80 123.2 . . ? C78 C79 H79 118.4 . . ? C80 C79 H79 118.4 . . ? C75 C80 C79 116.3 . . ? C75 C80 H80 121.9 . . ? C79 C80 H80 121.9 . . ? C82 C81 P5 171.7(3) . . ? C81 C82 C83 175.9(9) . . ? C84 C83 C88 120.0 . . ? C84 C83 C82 118.1(9) . . ? C88 C83 C82 121.7(9) . . ? C85 C84 C83 120.0 . . ? C85 C84 H84 120.0 . . ? C83 C84 H84 120.0 . . ? C84 C85 C86 120.0 . . ? C84 C85 H85 120.0 . . ? C86 C85 H85 120.0 . . ? C87 C86 C85 120.0 . . ? C87 C86 C89 121.0 . . ? C85 C86 C89 119.0 . . ? C86 C87 C88 120.0 . . ? C86 C87 H87 120.0 . . ? C88 C87 H87 120.0 . . ? C87 C88 C83 120.0 . . ? C87 C88 H88 120.0 . . ? C83 C88 H88 120.0 . . ? C90 C89 C86 177.7 . . ? C89 C90 P6 169.9(4) . . ? C92 C91 C96 125.3 . . ? C92 C91 P6 121.2(3) . . ? C96 C91 P6 113.3(3) . . ? C91 C92 C93 120.5 . . ? C91 C92 H92 119.8 . . ? C93 C92 H92 119.8 . . ? C92 C93 C94 114.6 . . ? C92 C93 H93 122.7 . . ? C94 C93 H93 122.7 . . ? C95 C94 C93 119.7 . . ? C95 C94 H94 120.1 . . ? C93 C94 H94 120.1 . . ? C96 C95 C94 123.7 . . ? C96 C95 H95 118.2 . . ? C94 C95 H95 118.2 . . ? C95 C96 C91 113.5 . . ? C95 C96 H96 123.2 . . ? C91 C96 H96 123.2 . . ? C98 C97 C102 120.0 . . ? C98 C97 P6 120.7(8) . . ? C102 C97 P6 119.3(9) . . ? C99 C98 C97 120.0 . . ? C99 C98 H98 120.0 . . ? C97 C98 H98 120.0 . . ? C100 C99 C98 120.0 . . ? C100 C99 H99 120.0 . . ? C98 C99 H99 120.0 . . ? C99 C100 C101 120.0 . . ? C99 C100 H100 120.0 . . ? C101 C100 H100 120.0 . . ? C102 C101 C100 120.0 . . ? C102 C101 H101 120.0 . . ? C100 C101 H101 120.0 . . ? C101 C102 C97 120.0 . . ? C101 C102 H102 120.0 . . ? C97 C102 H102 120.0 . . ? C104 C103 Au4 175.3(11) . . ? C104 C103 Cu3 91.8(8) . . ? Au4 C103 Cu3 92.8(6) . . ? C103 C104 C105 177.0(11) . . ? C103 C104 Cu3 56.7(7) . . ? C105 C104 Cu3 126.2(10) . . ? C104 C105 C106 114.2(13) . . ? C104 C105 C110 125.8(13) . . ? C106 C105 C110 120.0 . . ? C105 C106 C107 120.0 . . ? C105 C106 H106 120.0 . . ? C107 C106 H106 120.0 . . ? C108 C107 C106 120.0 . . ? C108 C107 H107 120.0 . . ? C106 C107 H107 120.0 . . ? C107 C108 C109 120.0 . . ? C107 C108 H108 120.0 . . ? C109 C108 H108 120.0 . . ? C110 C109 C108 120.0 . . ? C110 C109 H109 120.0 . . ? C108 C109 H109 120.0 . . ? C109 C110 C105 120.0 . . ? C109 C110 H110 120.0 . . ? C105 C110 H110 120.0 . . ? C112 C111 Au7 165.5(10) . . ? C112 C111 Cu3 108.7(6) . . ? Au7 C111 Cu3 84.4(6) . . ? C112 C111 Cu1 84.0(6) . . ? Au7 C111 Cu1 92.5(5) . . ? Cu3 C111 Cu1 129.5(8) . . ? C111 C112 C113 162.8(9) . . ? C111 C112 Cu1 63.1(6) . . ? C113 C112 Cu1 102.1(7) . . ? C114 C113 C118 120.0 . . ? C114 C113 C112 123.3(2) . . ? C118 C113 C112 108.7(5) . . ? C115 C114 C113 120.0 . . ? C115 C114 H114 120.0 . . ? C113 C114 H114 120.0 . . ? C114 C115 C116 120.0 . . ? C114 C115 H115 120.0 . . ? C116 C115 H115 120.0 . . ? C117 C116 C115 120.0 . . ? C117 C116 H116 120.0 . . ? C115 C116 H116 120.0 . . ? C118 C117 C116 120.0 . . ? C118 C117 H117 120.0 . . ? C116 C117 H117 120.0 . . ? C117 C118 C113 120.0 . . ? C117 C118 H118 120.0 . . ? C113 C118 H118 120.0 . . ? C119 C18B Cu1 103.5(7) . . ? C119 C18B Au5 168.4(11) . . ? Cu1 C18B Au5 85.3(7) . . ? C18B C119 C120 168.4(11) . . ? C121 C120 C125 120.0 . . ? C121 C120 C119 125.0(8) . . ? C125 C120 C119 114.5(8) . . ? C122 C121 C120 120.0 . . ? C122 C121 H121 120.0 . . ? C120 C121 H121 120.0 . . ? C123 C122 C121 120.0 . . ? C123 C122 H122 120.0 . . ? C121 C122 H122 120.0 . . ? C122 C123 C124 120.0 . . ? C122 C123 H123 120.0 . . ? C124 C123 H123 120.0 . . ? C125 C124 C123 120.0 . . ? C125 C124 H124 120.0 . . ? C123 C124 H124 120.0 . . ? C124 C125 C120 120.0 . . ? C124 C125 H125 120.0 . . ? C120 C125 H125 120.0 . . ? C127 C126 Au8 161.5(3) . . ? C127 C126 Cu2 81.38(17) . . ? Au8 C126 Cu2 93.9(3) . . ? C127 C126 Cu1 113.1(2) . . ? Au8 C126 Cu1 83.2(2) . . ? Cu2 C126 Cu1 133.1(3) . . ? C126 C127 C128 169.0 . . ? C126 C127 Cu2 67.00(16) . . ? C128 C127 Cu2 123.90(16) . . ? C133 C128 C129 115.0 . . ? C133 C128 C127 123.3 . . ? C129 C128 C127 119.7 . . ? C128 C129 C130 125.1 . . ? C128 C129 H129 117.4 . . ? C130 C129 H129 117.4 . . ? C131 C130 C129 112.2 . . ? C131 C130 H130 123.9 . . ? C129 C130 H130 123.9 . . ? C130 C131 C132 124.1 . . ? C130 C131 H131 117.9 . . ? C132 C131 H131 117.9 . . ? C133 C132 C131 116.4 . . ? C133 C132 H132 121.8 . . ? C131 C132 H132 121.8 . . ? C128 C133 C132 122.3 . . ? C128 C133 H133 118.8 . . ? C132 C133 H133 118.8 . . ? C135 C134 Au6 176.8(3) . . ? C135 C134 Cu2 84.89(16) . . ? Au6 C134 Cu2 93.1(3) . . ? C134 C135 C136 175.3 . . ? C134 C135 Cu2 62.56(15) . . ? C136 C135 Cu2 122.05(15) . . ? C141 C136 C137 131.0 . . ? C141 C136 C135 117.0 . . ? C137 C136 C135 111.1 . . ? C136 C137 C138 113.5 . . ? C136 C137 H137 123.3 . . ? C138 C137 H137 123.3 . . ? C139 C138 C137 115.1 . . ? C139 C138 H138 122.4 . . ? C137 C138 H138 122.4 . . ? C140 C139 C138 122.3 . . ? C140 C139 H139 118.8 . . ? C138 C139 H139 118.8 . . ? C139 C140 C141 120.9 . . ? C139 C140 H140 119.5 . . ? C141 C140 H140 119.5 . . ? C136 C141 C140 115.3 . . ? C136 C141 H141 122.3 . . ? C140 C141 H141 122.3 . . ? C143 C142 Au9 166.2(2) . . ? C143 C142 Cu3 84.2(2) . . ? Au9 C142 Cu3 94.2(2) . . ? C143 C142 Cu2 109.24(16) . . ? Au9 C142 Cu2 82.4(2) . . ? Cu3 C142 Cu2 129.6(3) . . ? C142 C143 C144 171.2 . . ? C142 C143 Cu3 65.5(2) . . ? C144 C143 Cu3 122.2(2) . . ? C145 C144 C143 126.4 . . ? C145 C144 C149 115.6 . . ? C143 C144 C149 118.0 . . ? C144 C145 C146 128.0 . . ? C144 C145 H145 116.0 . . ? C146 C145 H145 116.0 . . ? C147 C146 C145 118.0 . . ? C147 C146 H146 121.0 . . ? C145 C146 H146 121.0 . . ? C146 C147 C148 116.8 . . ? C146 C147 H147 121.6 . . ? C148 C147 H147 121.6 . . ? C149 C148 C147 124.1 . . ? C149 C148 H148 118.0 . . ? C147 C148 H148 118.0 . . ? C148 C149 C144 117.5 . . ? C148 C149 H149 121.2 . . ? C144 C149 H149 121.2 . . ? C151 C150 Au4 174.0(3) . . ? C151 C150 Cu6 91.0(3) . . ? Au4 C150 Cu6 86.5(3) . . ? C150 C151 C152 175.9(8) . . ? C150 C151 Cu6 59.4(3) . . ? C152 C151 Cu6 116.5(9) . . ? C153 C152 C157 120.0 . . ? C153 C152 C151 122.4(16) . . ? C157 C152 C151 117.5(16) . . ? C152 C153 C154 120.0 . . ? C152 C153 H153 120.0 . . ? C154 C153 H153 120.0 . . ? C155 C154 C153 120.0 . . ? C155 C154 H154 120.0 . . ? C153 C154 H154 120.0 . . ? C154 C155 C156 120.0 . . ? C154 C155 H155 120.0 . . ? C156 C155 H155 120.0 . . ? C157 C156 C155 120.0 . . ? C157 C156 H156 120.0 . . ? C155 C156 H156 120.0 . . ? C156 C157 C152 120.0 . . ? C156 C157 H157 120.0 . . ? C152 C157 H157 120.0 . . ? C160 C158 Au7 168.4(11) . . ? C160 C158 Cu6 79.6(4) . . ? Au7 C158 Cu6 96.6(9) . . ? C160 C158 Cu4 108.8(9) . . ? Au7 C158 Cu4 82.1(6) . . ? Cu6 C158 Cu4 129.1(10) . . ? C158 C160 C161 174.4(11) . . ? C158 C160 Cu6 70.1(4) . . ? C161 C160 Cu6 114.6(11) . . ? C162 C161 C166 120.0 . . ? C162 C161 C160 109(2) . . ? C166 C161 C160 130(2) . . ? C161 C162 C163 120.0 . . ? C161 C162 H162 120.0 . . ? C163 C162 H162 120.0 . . ? C162 C163 C164 120.0 . . ? C162 C163 H163 120.0 . . ? C164 C163 H163 120.0 . . ? C165 C164 C163 120.0 . . ? C165 C164 H164 120.0 . . ? C163 C164 H164 120.0 . . ? C166 C165 C164 120.0 . . ? C166 C165 H165 120.0 . . ? C164 C165 H165 120.0 . . ? C165 C166 C161 120.0 . . ? C165 C166 H166 120.0 . . ? C161 C166 H166 120.0 . . ? C167 C66B Au5 177.6(11) . . ? C167 C66B Cu4 89.5(8) . . ? Au5 C66B Cu4 92.9(8) . . ? C66B C167 C168 169.6(14) . . ? C66B C167 Cu4 59.7(7) . . ? C168 C167 Cu4 130.6(13) . . ? C169 C168 C173 120.0 . . ? C169 C168 C167 112.2(18) . . ? C173 C168 C167 127(2) . . ? C168 C169 C170 120.0 . . ? C168 C169 H169 120.0 . . ? C170 C169 H169 120.0 . . ? C171 C170 C169 120.0 . . ? C171 C170 H170 120.0 . . ? C169 C170 H170 120.0 . . ? C172 C171 C170 120.0 . . ? C172 C171 H171 120.0 . . ? C170 C171 H171 120.0 . . ? C171 C172 C173 120.0 . . ? C171 C172 H172 120.0 . . ? C173 C172 H172 120.0 . . ? C172 C173 C168 120.0 . . ? C172 C173 H173 120.0 . . ? C168 C173 H173 120.0 . . ? C175 C174 Au6 176.3(6) . . ? C175 C174 Cu5 90.2(6) . . ? Au6 C174 Cu5 86.4(8) . . ? C174 C175 C176 171.7(11) . . ? C174 C175 Cu5 60.5(5) . . ? C176 C175 Cu5 127.9(11) . . ? C177 C176 C181 120.0 . . ? C177 C176 C175 111(2) . . ? C181 C176 C175 128(2) . . ? C176 C177 C178 120.0 . . ? C176 C177 H177 120.0 . . ? C178 C177 H177 120.0 . . ? C179 C178 C177 120.0 . . ? C179 C178 H178 120.0 . . ? C177 C178 H178 120.0 . . ? C178 C179 C180 120.0 . . ? C178 C179 H179 120.0 . . ? C180 C179 H179 120.0 . . ? C179 C180 C181 120.0 . . ? C179 C180 H180 120.0 . . ? C181 C180 H180 120.0 . . ? C180 C181 C176 120.0 . . ? C180 C181 H181 120.0 . . ? C176 C181 H181 120.0 . . ? C183 C182 Au8 161.6(16) . . ? C183 C182 Cu4 81.4(10) . . ? Au8 C182 Cu4 95.7(7) . . ? C183 C182 Cu5 111.0(8) . . ? Au8 C182 Cu5 84.3(9) . . ? Cu4 C182 Cu5 132.9(11) . . ? C182 C183 C184 172(2) . . ? C182 C183 Cu4 67.6(9) . . ? C184 C183 Cu4 117.1(14) . . ? C185 C184 C189 120.0 . . ? C185 C184 C183 121.8(15) . . ? C189 C184 C183 116.9(14) . . ? C184 C185 C186 120.0 . . ? C184 C185 H185 120.0 . . ? C186 C185 H185 120.0 . . ? C185 C186 C187 120.0 . . ? C185 C186 H186 120.0 . . ? C187 C186 H186 120.0 . . ? C188 C187 C186 120.0 . . ? C188 C187 H187 120.0 . . ? C186 C187 H187 120.0 . . ? C187 C188 C189 120.0 . . ? C187 C188 H188 120.0 . . ? C189 C188 H188 120.0 . . ? C188 C189 C184 120.0 . . ? C188 C189 H189 120.0 . . ? C184 C189 H189 120.0 . . ? C191 C190 Au9 166.3(16) . . ? C191 C190 Cu6 108.8(15) . . ? Au9 C190 Cu6 84.8(9) . . ? C191 C190 Cu5 79.5(10) . . ? Au9 C190 Cu5 93.5(10) . . ? Cu6 C190 Cu5 128.4(10) . . ? C190 C191 C192 172.4(16) . . ? C190 C191 Cu5 73.0(10) . . ? C192 C191 Cu5 106.5(13) . . ? C193 C192 C197 120.0 . . ? C193 C192 C191 119.6(2) . . ? C197 C192 C191 119.2(2) . . ? C194 C193 C192 120.0 . . ? C194 C193 H193 120.0 . . ? C192 C193 H193 120.0 . . ? C193 C194 C195 120.0 . . ? C193 C194 H194 120.0 . . ? C195 C194 H194 120.0 . . ? C196 C195 C194 120.0 . . ? C196 C195 H195 120.0 . . ? C194 C195 H195 120.0 . . ? C195 C196 C197 120.0 . . ? C195 C196 H196 120.0 . . ? C197 C196 H196 120.0 . . ? C196 C197 C192 120.0 . . ? C196 C197 H197 120.0 . . ? C192 C197 H197 120.0 . . ? O1 C198 C200 128(2) . . ? O1 C198 C199 126.6(19) . . ? C200 C198 C199 105(3) . . ? C198 C199 H19A 109.5 . . ? C198 C199 H19B 109.5 . . ? H19A C199 H19B 109.5 . . ? C198 C199 H19C 109.5 . . ? H19A C199 H19C 109.5 . . ? H19B C199 H19C 109.5 . . ? C198 C200 H20A 109.5 . . ? C198 C200 H20B 109.5 . . ? H20A C200 H20B 109.5 . . ? C198 C200 H20C 109.5 . . ? H20A C200 H20C 109.5 . . ? H20B C200 H20C 109.5 . . ? O2 C201 C203 130(3) . . ? O2 C201 C202 128(3) . . ? C203 C201 C202 98(5) . . ? C201 C202 H20D 109.5 . . ? C201 C202 H20E 109.5 . . ? H20D C202 H20E 109.5 . . ? C201 C202 H20F 109.5 . . ? H20D C202 H20F 109.5 . . ? H20E C202 H20F 109.5 . . ? C201 C203 H20G 109.5 . . ? C201 C203 H20H 109.5 . . ? H20G C203 H20H 109.5 . . ? C201 C203 H20I 109.5 . . ? H20G C203 H20I 109.5 . . ? H20H C203 H20I 109.5 . . ? C204 O3 C206 52(2) . . ? C204 O3 C205 51(2) . . ? C206 O3 C205 103(4) . . ? O3 C204 C205 91(3) . . ? O3 C204 C206 90(3) . . ? C205 C204 C206 175(7) . . ? C204 C205 O3 37.3(14) . . ? C204 C205 H20J 109.5 . . ? O3 C205 H20J 131.1 . . ? C204 C205 H20K 109.5 . . ? O3 C205 H20K 115.4 . . ? H20J C205 H20K 109.5 . . ? C204 C205 H20L 109.5 . . ? O3 C205 H20L 73.1 . . ? H20J C205 H20L 109.5 . . ? H20K C205 H20L 109.5 . . ? C204 C206 O3 37.7(14) . . ? C204 C206 H20M 109.5 . . ? O3 C206 H20M 74.7 . . ? C204 C206 H20N 109.5 . . ? O3 C206 H20N 109.1 . . ? H20M C206 H20N 109.5 . . ? C204 C206 H20O 109.5 . . ? O3 C206 H20O 136.8 . . ? H20M C206 H20O 109.5 . . ? H20N C206 H20O 109.5 . . ? O4 C207 C209 107(4) . . ? O4 C207 C208 107(4) . . ? C209 C207 C208 130(8) . . ? C207 C208 H20P 109.5 . . ? C207 C208 H20Q 109.5 . . ? H20P C208 H20Q 109.5 . . ? C207 C208 H20R 109.5 . . ? H20P C208 H20R 109.5 . . ? H20Q C208 H20R 109.5 . . ? C207 C209 H20S 109.5 . . ? C207 C209 H20T 109.5 . . ? H20S C209 H20T 109.5 . . ? C207 C209 H20U 109.5 . . ? H20S C209 H20U 109.5 . . ? H20T C209 H20U 109.5 . . ? _diffrn_measured_fraction_theta_max 0.960 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.960 _refine_diff_density_max 2.414 _refine_diff_density_min -2.258 _refine_diff_density_rms 0.447 # start Validation Reply Form _vrf_PUBL0220_GLOBAL ; PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 10.00 Ratio RESPONSE: This problems as all the others are due to the low structure quality. The structure is intended to be used SOLELY as supporting material. ; # end Validation Reply Form