# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_katz23 _audit_creation_method SHELXL-2013 _chemical_name_systematic ; katz23 ; _chemical_name_common AO_H19 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H50 Au2 Cl2 O4 P2' _chemical_formula_weight 1313.73 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' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' _diffrn_refln_scan_width 0.5 _diffrn_refln_scan_rate 5 _space_group.centring_type primitive _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 21.9608(9) _cell_length_b 11.5983(5) _cell_length_c 42.5243(18) _cell_angle_alpha 90 _cell_angle_beta 94.551(2) _cell_angle_gamma 90 _cell_volume 10797.1(8) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9007 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 25.37 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.616 _exptl_crystal_F_000 5120 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.030 _exptl_absorpt_coefficient_mu 5.630 _shelx_estimated_absorpt_T_min 0.603 _shelx_estimated_absorpt_T_max 0.849 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.308 _exptl_absorpt_correction_T_max 0.429 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'microfocus sealed tube' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_reflns_number 97881 _diffrn_reflns_av_unetI/netI 0.0311 _diffrn_reflns_av_R_equivalents 0.0377 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_theta_min 1.389 _diffrn_reflns_theta_max 25.359 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 19693 _reflns_number_gt 16242 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution SHELXT _computing_structure_refinement SHELXL-2013 _computing_molecular_graphics ORTEP-32 _computing_publication_material WinGX _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+72.8052P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary iterative _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 19693 _refine_ls_number_parameters 1193 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0497 _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_ref 0.1030 _refine_ls_wR_factor_gt 0.0988 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 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 0.755 0.240 0.253 433 139 '3MeCN, 2CH2Cl2' 2 0.245 -0.260 0.247 434 139 '3MeCN, 2CH2Cl2' 3 0.245 -0.240 0.748 429 139 '3MeCN, 2CH2Cl2' 4 0.755 0.260 0.752 429 137 '3MeCN, 2CH2Cl2' _platon_squeeze_details ? 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.7943(2) 1.0632(5) 0.62582(13) 0.0166(12) Uani 1 1 d . . . . . C2 C 0.7970(3) 0.9887(6) 0.60056(13) 0.0207(13) Uani 1 1 d . . . . . H2 H 0.8096 0.9111 0.6041 0.025 Uiso 1 1 calc R U . . . C3 C 0.7813(3) 1.0275(6) 0.56999(14) 0.0264(15) Uani 1 1 d . . . . . H3 H 0.7836 0.9764 0.5527 0.032 Uiso 1 1 calc R U . . . C4 C 0.7626(3) 1.1386(7) 0.56472(15) 0.0326(17) Uani 1 1 d . . . . . H4 H 0.7518 1.1643 0.5438 0.039 Uiso 1 1 calc R U . . . C5 C 0.7592(3) 1.2148(6) 0.59010(17) 0.0326(16) Uani 1 1 d . . . . . H5 H 0.7459 1.2920 0.5865 0.039 Uiso 1 1 calc R U . . . C6 C 0.7754(3) 1.1766(5) 0.62059(16) 0.0253(14) Uani 1 1 d . . . . . H6 H 0.7736 1.2279 0.6379 0.030 Uiso 1 1 calc R U . . . C7 C 0.8734(3) 1.1130(5) 0.68159(13) 0.0161(12) Uani 1 1 d . . . . . C8 C 0.8606(3) 1.2048(5) 0.70123(14) 0.0179(13) Uani 1 1 d . . . . . H8 H 0.8200 1.2173 0.7068 0.021 Uiso 1 1 calc R U . . . C9 C 0.9072(3) 1.2775(5) 0.71253(14) 0.0217(13) Uani 1 1 d . . . . . H9 H 0.8987 1.3397 0.7260 0.026 Uiso 1 1 calc R U . . . C10 C 0.9669(3) 1.2601(5) 0.70420(13) 0.0192(13) Uani 1 1 d . . . . . H10 H 0.9987 1.3105 0.7120 0.023 Uiso 1 1 calc R U . . . C11 C 0.9796(3) 1.1689(5) 0.68458(13) 0.0151(12) Uani 1 1 d . . . . . H11 H 1.0201 1.1570 0.6788 0.018 Uiso 1 1 calc R U . . . C12 C 0.9331(3) 1.0950(5) 0.67337(13) 0.0162(12) Uani 1 1 d . . . . . H12 H 0.9418 1.0322 0.6601 0.019 Uiso 1 1 calc R U . . . C13 C 0.7235(3) 0.6435(5) 0.55906(13) 0.0182(13) Uani 1 1 d . . . . . C14 C 0.7725(3) 0.7127(5) 0.55094(14) 0.0202(13) Uani 1 1 d . . . . . H14 H 0.7660 0.7701 0.5351 0.024 Uiso 1 1 calc R U . . . C15 C 0.8301(3) 0.6976(6) 0.56599(15) 0.0247(15) Uani 1 1 d . . . . . H15 H 0.8634 0.7429 0.5601 0.030 Uiso 1 1 calc R U . . . C16 C 0.8392(3) 0.6164(6) 0.58963(15) 0.0247(14) Uani 1 1 d . . . . . H16 H 0.8786 0.6075 0.6003 0.030 Uiso 1 1 calc R U . . . C17 C 0.7919(3) 0.5484(5) 0.59780(15) 0.0240(14) Uani 1 1 d . . . . . H17 H 0.7987 0.4924 0.6140 0.029 Uiso 1 1 calc R U . . . C18 C 0.7340(3) 0.5610(5) 0.58244(14) 0.0223(14) Uani 1 1 d . . . . . H18 H 0.7015 0.5130 0.5880 0.027 Uiso 1 1 calc R U . . . C19 C 0.6397(3) 0.5409(7) 0.51081(16) 0.0332(17) Uani 1 1 d . . . . . C20 C 0.6807(4) 0.4514(7) 0.51068(18) 0.043(2) Uani 1 1 d . . . . . H20 H 0.7163 0.4521 0.5249 0.051 Uiso 1 1 calc R U . . . C21 C 0.6702(4) 0.3597(8) 0.48982(19) 0.050(2) Uani 1 1 d . . . . . H21 H 0.6981 0.2970 0.4905 0.060 Uiso 1 1 calc R U . . . C22 C 0.6213(4) 0.3585(8) 0.46886(18) 0.048(2) Uani 1 1 d . . . . . H22 H 0.6149 0.2954 0.4548 0.058 Uiso 1 1 calc R U . . . C23 C 0.5806(4) 0.4482(9) 0.46769(18) 0.053(3) Uani 1 1 d . . . . . H23 H 0.5466 0.4477 0.4524 0.063 Uiso 1 1 calc R U . . . C24 C 0.5886(3) 0.5419(8) 0.48913(16) 0.043(2) Uani 1 1 d . . . . . H24 H 0.5600 0.6035 0.4887 0.052 Uiso 1 1 calc R U . . . C25 C 0.7483(2) 1.0457(5) 0.68776(14) 0.0153(12) Uani 1 1 d . . . . . H25A H 0.7575 1.0277 0.7104 0.018 Uiso 1 1 calc R U . . . H25B H 0.7378 1.1285 0.6858 0.018 Uiso 1 1 calc R U . . . C26 C 0.6471(2) 0.9916(5) 0.69276(13) 0.0142(12) Uani 1 1 d . . . . . C27 C 0.6390(3) 0.9185(5) 0.71783(13) 0.0171(12) Uani 1 1 d . . . . . C28 C 0.5919(3) 0.9419(6) 0.73686(13) 0.0213(14) Uani 1 1 d . . . . . H28 H 0.5860 0.8933 0.7543 0.026 Uiso 1 1 calc R U . . . C29 C 0.5536(3) 1.0347(5) 0.73070(13) 0.0198(13) Uani 1 1 d . . . . . H29 H 0.5227 1.0516 0.7444 0.024 Uiso 1 1 calc R U . . . C30 C 0.5602(3) 1.1031(5) 0.70459(13) 0.0183(13) Uani 1 1 d . . . . . H30 H 0.5330 1.1656 0.7001 0.022 Uiso 1 1 calc R U . . . C31 C 0.6064(2) 1.0814(5) 0.68480(13) 0.0145(12) Uani 1 1 d . . . . . C32 C 0.6091(3) 1.1526(5) 0.65449(14) 0.0169(12) Uani 1 1 d . . . . . H32A H 0.6097 1.2358 0.6597 0.020 Uiso 1 1 calc R U . . . H32B H 0.6470 1.1340 0.6444 0.020 Uiso 1 1 calc R U . . . C33 C 0.5535(2) 1.1260(5) 0.63154(14) 0.0176(13) Uani 1 1 d . . . . . C34 C 0.5519(2) 1.0267(5) 0.61331(13) 0.0146(12) Uani 1 1 d . . . . . C35 C 0.5013(3) 0.9993(5) 0.59226(13) 0.0162(12) Uani 1 1 d . . . . . C36 C 0.4521(3) 1.0740(6) 0.59021(14) 0.0209(13) Uani 1 1 d . . . . . H36 H 0.4175 1.0575 0.5760 0.025 Uiso 1 1 calc R U . . . C37 C 0.4526(3) 1.1729(5) 0.60866(14) 0.0201(13) Uani 1 1 d . . . . . H37 H 0.4181 1.2226 0.6072 0.024 Uiso 1 1 calc R U . . . C38 C 0.5024(3) 1.1993(5) 0.62892(14) 0.0202(13) Uani 1 1 d . . . . . H38 H 0.5024 1.2677 0.6412 0.024 Uiso 1 1 calc R U . . . C39 C 0.6451(3) 0.9723(6) 0.59441(15) 0.0260(15) Uani 1 1 d . . . . . H39A H 0.6249 0.9794 0.5731 0.039 Uiso 1 1 calc R U . . . H39B H 0.6744 0.9086 0.5950 0.039 Uiso 1 1 calc R U . . . H39C H 0.6665 1.0442 0.6002 0.039 Uiso 1 1 calc R U . . . C40 C 0.5003(3) 0.8862(5) 0.57357(13) 0.0188(13) Uani 1 1 d . . . . . H40A H 0.4674 0.8895 0.5563 0.023 Uiso 1 1 calc R U . . . H40B H 0.5397 0.8766 0.5640 0.023 Uiso 1 1 calc R U . . . C41 C 0.4899(2) 0.7838(5) 0.59452(12) 0.0142(12) Uani 1 1 d . . . . . C42 C 0.5353(3) 0.7047(5) 0.60370(13) 0.0164(12) Uani 1 1 d . . . . . C43 C 0.5268(3) 0.6193(5) 0.62639(13) 0.0159(12) Uani 1 1 d . . . . . C44 C 0.4687(3) 0.6074(5) 0.63706(13) 0.0191(13) Uani 1 1 d . . . . . H44 H 0.4612 0.5482 0.6517 0.023 Uiso 1 1 calc R U . . . C45 C 0.4217(3) 0.6812(5) 0.62648(13) 0.0206(13) Uani 1 1 d . . . . . H45 H 0.3819 0.6702 0.6332 0.025 Uiso 1 1 calc R U . . . C46 C 0.4324(3) 0.7700(5) 0.60631(13) 0.0172(12) Uani 1 1 d . . . . . H46 H 0.4005 0.8227 0.6003 0.021 Uiso 1 1 calc R U . . . C47 C 0.5911(3) 0.6285(6) 0.56463(14) 0.0216(13) Uani 1 1 d . . . . . H47A H 0.5504 0.6286 0.5527 0.026 Uiso 1 1 calc R U . . . H47B H 0.5985 0.5503 0.5734 0.026 Uiso 1 1 calc R U . . . C48 C 0.5785(3) 0.5433(5) 0.64054(14) 0.0191(13) Uani 1 1 d . . . . . H48A H 0.6150 0.5547 0.6286 0.023 Uiso 1 1 calc R U . . . H48B H 0.5661 0.4614 0.6384 0.023 Uiso 1 1 calc R U . . . C49 C 0.5952(3) 0.5700(5) 0.67530(14) 0.0165(12) Uani 1 1 d . . . . . C50 C 0.6267(3) 0.6707(5) 0.68359(13) 0.0148(12) Uani 1 1 d . . . . . C51 C 0.6433(3) 0.7003(5) 0.71520(13) 0.0164(12) Uani 1 1 d . . . . . C52 C 0.6258(3) 0.6239(6) 0.73864(14) 0.0221(14) Uani 1 1 d . . . . . H52 H 0.6355 0.6419 0.7603 0.026 Uiso 1 1 calc R U . . . C53 C 0.5947(3) 0.5230(6) 0.73049(15) 0.0238(14) Uani 1 1 d . . . . . H53 H 0.5837 0.4717 0.7465 0.029 Uiso 1 1 calc R U . . . C54 C 0.5795(3) 0.4966(5) 0.69895(15) 0.0223(14) Uani 1 1 d . . . . . H54 H 0.5581 0.4273 0.6936 0.027 Uiso 1 1 calc R U . . . C55 C 0.6990(3) 0.7239(6) 0.64888(15) 0.0249(14) Uani 1 1 d . . . . . H55A H 0.7314 0.7363 0.6658 0.037 Uiso 1 1 calc R U . . . H55B H 0.7055 0.7752 0.6311 0.037 Uiso 1 1 calc R U . . . H55C H 0.7000 0.6435 0.6418 0.037 Uiso 1 1 calc R U . . . C56 C 0.6777(3) 0.8102(5) 0.72390(13) 0.0181(13) Uani 1 1 d . . . . . H56A H 0.7140 0.8150 0.7116 0.022 Uiso 1 1 calc R U . . . H56B H 0.6923 0.8073 0.7465 0.022 Uiso 1 1 calc R U . . . C57 C 0.3742(3) -0.0837(5) 0.68153(12) 0.0146(12) Uani 1 1 d . . . . . C58 C 0.4338(2) -0.0674(5) 0.67236(12) 0.0144(12) Uani 1 1 d . . . . . H58 H 0.4423 -0.0044 0.6591 0.017 Uiso 1 1 calc R U . . . C59 C 0.4800(3) -0.1430(5) 0.68257(13) 0.0175(12) Uani 1 1 d . . . . . H59 H 0.5199 -0.1329 0.6759 0.021 Uiso 1 1 calc R U . . . C60 C 0.4679(3) -0.2337(5) 0.70255(13) 0.0182(12) Uani 1 1 d . . . . . H60 H 0.4997 -0.2846 0.7099 0.022 Uiso 1 1 calc R U . . . C61 C 0.4080(3) -0.2500(5) 0.71188(14) 0.0223(14) Uani 1 1 d . . . . . H61 H 0.3996 -0.3116 0.7256 0.027 Uiso 1 1 calc R U . . . C62 C 0.3623(3) -0.1763(5) 0.70094(14) 0.0189(13) Uani 1 1 d . . . . . H62 H 0.3219 -0.1886 0.7067 0.023 Uiso 1 1 calc R U . . . C63 C 0.2956(2) -0.0276(5) 0.62630(12) 0.0130(11) Uani 1 1 d . . . . . C64 C 0.2787(3) -0.1424(5) 0.61977(14) 0.0199(13) Uani 1 1 d . . . . . H64 H 0.2772 -0.1960 0.6366 0.024 Uiso 1 1 calc R U . . . C65 C 0.2643(3) -0.1779(6) 0.58901(15) 0.0241(14) Uani 1 1 d . . . . . H65 H 0.2521 -0.2553 0.5848 0.029 Uiso 1 1 calc R U . . . C66 C 0.2675(3) -0.1003(6) 0.56419(14) 0.0235(14) Uani 1 1 d . . . . . H66 H 0.2586 -0.1255 0.5431 0.028 Uiso 1 1 calc R U . . . C67 C 0.2835(3) 0.0132(6) 0.57027(14) 0.0221(14) Uani 1 1 d . . . . . H67 H 0.2851 0.0666 0.5534 0.026 Uiso 1 1 calc R U . . . C68 C 0.2973(2) 0.0484(5) 0.60123(13) 0.0159(12) Uani 1 1 d . . . . . H68 H 0.3082 0.1266 0.6053 0.019 Uiso 1 1 calc R U . . . C69 C 0.1394(3) 0.4980(5) 0.51279(12) 0.0180(13) Uani 1 1 d . U . . . C70 C 0.1031(3) 0.4869(6) 0.48458(15) 0.0286(15) Uani 1 1 d . . . . . H70 H 0.0825 0.4163 0.4798 0.034 Uiso 1 1 calc R U . . . C71 C 0.0967(3) 0.5782(6) 0.46342(15) 0.0347(17) Uani 1 1 d . . . . . H71 H 0.0724 0.5697 0.4441 0.042 Uiso 1 1 calc R U . . . C72 C 0.1257(3) 0.6806(6) 0.47063(15) 0.0297(16) Uani 1 1 d . . . . . H72 H 0.1216 0.7433 0.4562 0.036 Uiso 1 1 calc R U . . . C73 C 0.1606(4) 0.6926(7) 0.49864(18) 0.042(2) Uani 1 1 d . . . . . H73 H 0.1799 0.7642 0.5038 0.050 Uiso 1 1 calc R U . . . C74 C 0.1679(3) 0.6007(7) 0.51942(17) 0.040(2) Uani 1 1 d . . . . . H74 H 0.1930 0.6094 0.5385 0.048 Uiso 1 1 calc R U . . . C75 C 0.2205(3) 0.3916(5) 0.56153(13) 0.0164(12) Uani 1 1 d . . . . . C76 C 0.2311(3) 0.4673(5) 0.58653(13) 0.0197(13) Uani 1 1 d . . . . . H76 H 0.1984 0.5114 0.5936 0.024 Uiso 1 1 calc R U . . . C77 C 0.2896(3) 0.4789(6) 0.60135(14) 0.0239(14) Uani 1 1 d . . . . . H77 H 0.2968 0.5307 0.6185 0.029 Uiso 1 1 calc R U . . . C78 C 0.3371(3) 0.4148(6) 0.59105(14) 0.0237(14) Uani 1 1 d . . . . . H78 H 0.3770 0.4228 0.6012 0.028 Uiso 1 1 calc R U . . . C79 C 0.3271(3) 0.3389(6) 0.56596(15) 0.0242(14) Uani 1 1 d . . . . . H79 H 0.3600 0.2953 0.5589 0.029 Uiso 1 1 calc R U . . . C80 C 0.2691(3) 0.3271(5) 0.55128(14) 0.0207(13) Uani 1 1 d . . . . . H80 H 0.2620 0.2750 0.5341 0.025 Uiso 1 1 calc R U . . . C81 C 0.2497(2) -0.0173(5) 0.68794(13) 0.0149(12) Uani 1 1 d . . . . . H81A H 0.2384 -0.0994 0.6847 0.018 Uiso 1 1 calc R U . . . H81B H 0.2595 -0.0043 0.7108 0.018 Uiso 1 1 calc R U . . . C82 C 0.1492(2) 0.0375(5) 0.69393(13) 0.0148(12) Uani 1 1 d . . . . . C83 C 0.1083(2) -0.0525(5) 0.68602(13) 0.0150(12) Uani 1 1 d . . . . . C84 C 0.0621(3) -0.0743(5) 0.70612(13) 0.0167(12) Uani 1 1 d . . . . . H84 H 0.0348 -0.1369 0.7017 0.020 Uiso 1 1 calc R U . . . C85 C 0.0557(3) -0.0066(5) 0.73206(13) 0.0184(13) Uani 1 1 d . . . . . H85 H 0.0251 -0.0246 0.7458 0.022 Uiso 1 1 calc R U . . . C86 C 0.0933(3) 0.0875(5) 0.73851(13) 0.0181(13) Uani 1 1 d . . . . . H86 H 0.0872 0.1356 0.7561 0.022 Uiso 1 1 calc R U . . . C87 C 0.1403(2) 0.1117(5) 0.71916(12) 0.0134(12) Uani 1 1 d . . . . . C88 C 0.1787(3) 0.2199(5) 0.72572(13) 0.0185(13) Uani 1 1 d . . . . . H88A H 0.1929 0.2223 0.7484 0.022 Uiso 1 1 calc R U . . . H88B H 0.2152 0.2163 0.7135 0.022 Uiso 1 1 calc R U . . . C89 C 0.1432(3) 0.3296(5) 0.71704(13) 0.0177(13) Uani 1 1 d . . . . . C90 C 0.1264(2) 0.3575(5) 0.68602(12) 0.0123(11) Uani 1 1 d . . . . . C91 C 0.0937(3) 0.4587(5) 0.67712(14) 0.0175(13) Uani 1 1 d . . . . . C92 C 0.0779(3) 0.5322(5) 0.70128(14) 0.0209(13) Uani 1 1 d . . . . . H92 H 0.0560 0.6012 0.6962 0.025 Uiso 1 1 calc R U . . . C93 C 0.0940(3) 0.5050(6) 0.73239(14) 0.0237(14) Uani 1 1 d . . . . . H93 H 0.0831 0.5561 0.7485 0.028 Uiso 1 1 calc R U . . . C94 C 0.1258(3) 0.4047(5) 0.74075(14) 0.0186(13) Uani 1 1 d . . . . . H94 H 0.1357 0.3869 0.7624 0.022 Uiso 1 1 calc R U . . . C95 C 0.1976(3) 0.3054(6) 0.65064(14) 0.0246(15) Uani 1 1 d . . . . . H95A H 0.1996 0.3868 0.6446 0.037 Uiso 1 1 calc R U . . . H95B H 0.2027 0.2569 0.6322 0.037 Uiso 1 1 calc R U . . . H95C H 0.2303 0.2886 0.6671 0.037 Uiso 1 1 calc R U . . . C96 C 0.0766(3) 0.4860(5) 0.64273(13) 0.0176(12) Uani 1 1 d . . . . . H96A H 0.1130 0.4758 0.6307 0.021 Uiso 1 1 calc R U . . . H96B H 0.0638 0.5677 0.6408 0.021 Uiso 1 1 calc R U . . . C97 C 0.0253(3) 0.4100(5) 0.62849(13) 0.0153(12) Uani 1 1 d . . . . . C98 C -0.0327(3) 0.4202(5) 0.63964(13) 0.0168(12) Uani 1 1 d . . . . . H98 H -0.0402 0.4784 0.6546 0.020 Uiso 1 1 calc R U . . . C99 C -0.0794(3) 0.3459(5) 0.62898(13) 0.0169(13) Uani 1 1 d . . . . . H99 H -0.1193 0.3560 0.6357 0.020 Uiso 1 1 calc R U . . . C100 C -0.0682(2) 0.2583(5) 0.60877(13) 0.0166(12) Uani 1 1 d . . . . . H100 H -0.0998 0.2047 0.6029 0.020 Uiso 1 1 calc R U . . . C101 C -0.0115(2) 0.2455(5) 0.59660(12) 0.0140(12) Uani 1 1 d . . . . . C102 C 0.0339(2) 0.3262(5) 0.60575(12) 0.0131(12) Uani 1 1 d . . . . . C103 C 0.0881(3) 0.4089(5) 0.56680(13) 0.0177(13) Uani 1 1 d . . . . . H10A H 0.0960 0.4860 0.5763 0.021 Uiso 1 1 calc R U . . . H10B H 0.0473 0.4103 0.5551 0.021 Uiso 1 1 calc R U . . . C104 C 0.0002(2) 0.1433(5) 0.57549(12) 0.0151(12) Uani 1 1 d . . . . . H10C H 0.0396 0.1541 0.5661 0.018 Uiso 1 1 calc R U . . . H10D H -0.0325 0.1389 0.5581 0.018 Uiso 1 1 calc R U . . . C105 C 0.0019(3) 0.0316(5) 0.59435(12) 0.0148(12) Uani 1 1 d . . . . . C106 C -0.0472(3) -0.0432(5) 0.59240(13) 0.0168(12) Uani 1 1 d . . . . . H106 H -0.0819 -0.0269 0.5783 0.020 Uiso 1 1 calc R U . . . C107 C -0.0462(3) -0.1430(5) 0.61096(14) 0.0186(13) Uani 1 1 d . . . . . H107 H -0.0805 -0.1932 0.6097 0.022 Uiso 1 1 calc R U . . . C108 C 0.0042(3) -0.1684(5) 0.63101(13) 0.0156(12) Uani 1 1 d . . . . . H108 H 0.0044 -0.2361 0.6436 0.019 Uiso 1 1 calc R U . . . C109 C 0.0554(2) -0.0957(5) 0.63317(12) 0.0137(12) Uani 1 1 d . . . . . C110 C 0.0531(2) 0.0041(5) 0.61457(12) 0.0134(12) Uani 1 1 d . . . . . C111 C 0.1448(3) 0.0573(6) 0.59441(15) 0.0249(14) Uani 1 1 d . . . . . H11A H 0.1681 -0.0124 0.6004 0.037 Uiso 1 1 calc R U . . . H11B H 0.1728 0.1229 0.5936 0.037 Uiso 1 1 calc R U . . . H11C H 0.1231 0.0462 0.5736 0.037 Uiso 1 1 calc R U . . . C112 C 0.1113(3) -0.1215(5) 0.65567(13) 0.0167(12) Uani 1 1 d . . . . . H11D H 0.1129 -0.2049 0.6606 0.020 Uiso 1 1 calc R U . . . H11E H 0.1489 -0.1010 0.6455 0.020 Uiso 1 1 calc R U . . . O1 O 0.69818(16) 0.9761(3) 0.67481(9) 0.0150(8) Uani 1 1 d . . . . . O2 O 0.59991(17) 0.9498(3) 0.61643(9) 0.0169(9) Uani 1 1 d . . . . . O3 O 0.59138(17) 0.7109(3) 0.59001(9) 0.0157(9) Uani 1 1 d . . . . . O4 O 0.64148(18) 0.7479(3) 0.66036(9) 0.0178(9) Uani 1 1 d . . . . . O5 O 0.19977(16) 0.0552(3) 0.67657(8) 0.0142(8) Uani 1 1 d . . . . . O6 O 0.14029(18) 0.2823(3) 0.66231(9) 0.0166(9) Uani 1 1 d . . . . . O7 O 0.08917(17) 0.3227(3) 0.59136(8) 0.0145(8) Uani 1 1 d . . . . . O8 O 0.10147(16) 0.0798(3) 0.61726(9) 0.0148(8) Uani 1 1 d . . . . . P1 P 0.81489(6) 1.01320(13) 0.66566(3) 0.0126(3) Uani 1 1 d . . . . . P2 P 0.64991(7) 0.66324(15) 0.53782(4) 0.0202(3) Uani 1 1 d . . . . . P3 P 0.31626(6) 0.01712(12) 0.66623(3) 0.0110(3) Uani 1 1 d . . . . . P4 P 0.14658(7) 0.37532(14) 0.53977(3) 0.0158(3) Uani 1 1 d . . . . . Cl1 Cl 0.88196(8) 0.64659(13) 0.67602(3) 0.0276(4) Uani 1 1 d . . . . . Cl2 Cl 0.62886(10) 1.01675(19) 0.49438(4) 0.0495(6) Uani 1 1 d . . . . . Cl3 Cl 0.38569(8) 0.38260(13) 0.67735(4) 0.0292(4) Uani 1 1 d . . . . . Cl4 Cl 0.12556(9) 0.02543(16) 0.49374(4) 0.0397(4) Uani 1 1 d . . . . . Au1 Au 0.84685(2) 0.83108(2) 0.66984(2) 0.01410(6) Uani 1 1 d . . . . . Au2 Au 0.63866(2) 0.83670(2) 0.51572(2) 0.02684(8) Uani 1 1 d . . . . . Au3 Au 0.34880(2) 0.19873(2) 0.67116(2) 0.01398(6) Uani 1 1 d . . . . . Au4 Au 0.13470(2) 0.20323(2) 0.51670(2) 0.02040(7) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.008(3) 0.026(3) 0.015(3) 0.003(2) -0.005(2) -0.003(2) C2 0.008(3) 0.035(4) 0.019(3) 0.001(3) 0.002(2) -0.003(3) C3 0.017(3) 0.045(4) 0.017(3) -0.001(3) 0.002(3) -0.005(3) C4 0.022(4) 0.054(5) 0.020(3) 0.018(3) -0.010(3) -0.015(3) C5 0.024(4) 0.033(4) 0.039(4) 0.013(3) -0.005(3) -0.008(3) C6 0.018(3) 0.020(3) 0.037(4) 0.005(3) -0.004(3) -0.004(3) C7 0.015(3) 0.016(3) 0.017(3) -0.003(2) -0.002(2) 0.000(2) C8 0.014(3) 0.019(3) 0.021(3) -0.006(2) 0.002(2) -0.001(2) C9 0.016(3) 0.023(3) 0.027(3) -0.007(3) 0.002(3) 0.001(3) C10 0.015(3) 0.023(3) 0.018(3) 0.001(2) -0.006(2) -0.005(3) C11 0.009(3) 0.019(3) 0.017(3) 0.005(2) -0.003(2) 0.004(2) C12 0.013(3) 0.017(3) 0.018(3) -0.001(2) -0.001(2) -0.002(2) C13 0.014(3) 0.027(3) 0.014(3) -0.005(2) 0.000(2) 0.003(3) C14 0.018(3) 0.027(3) 0.016(3) 0.001(2) 0.003(2) -0.001(3) C15 0.015(3) 0.037(4) 0.023(3) -0.007(3) 0.006(3) -0.006(3) C16 0.017(3) 0.028(4) 0.028(3) -0.005(3) -0.005(3) 0.005(3) C17 0.026(4) 0.020(3) 0.025(3) -0.001(3) -0.002(3) 0.006(3) C18 0.022(3) 0.021(3) 0.023(3) -0.006(3) 0.002(3) -0.002(3) C19 0.022(4) 0.046(5) 0.032(4) -0.010(3) 0.004(3) -0.015(3) C20 0.040(5) 0.053(5) 0.036(4) -0.030(4) 0.008(3) -0.003(4) C21 0.047(5) 0.060(6) 0.043(5) -0.032(4) 0.010(4) -0.009(4) C22 0.044(5) 0.071(6) 0.031(4) -0.022(4) 0.013(4) -0.023(5) C23 0.038(5) 0.089(7) 0.029(4) -0.003(4) -0.009(4) -0.047(5) C24 0.034(4) 0.069(6) 0.026(4) -0.001(4) -0.001(3) -0.023(4) C25 0.004(3) 0.019(3) 0.023(3) -0.008(2) 0.000(2) -0.002(2) C26 0.009(3) 0.020(3) 0.013(3) -0.010(2) -0.001(2) -0.004(2) C27 0.011(3) 0.021(3) 0.019(3) -0.009(2) -0.003(2) 0.000(2) C28 0.016(3) 0.037(4) 0.010(3) -0.006(3) -0.001(2) -0.006(3) C29 0.014(3) 0.028(3) 0.018(3) -0.015(3) 0.007(2) -0.003(3) C30 0.011(3) 0.021(3) 0.022(3) -0.010(2) 0.000(2) -0.002(2) C31 0.006(3) 0.020(3) 0.016(3) -0.007(2) -0.005(2) -0.003(2) C32 0.010(3) 0.015(3) 0.025(3) 0.000(2) -0.001(2) -0.002(2) C33 0.005(3) 0.022(3) 0.025(3) 0.006(3) 0.004(2) -0.003(2) C34 0.009(3) 0.021(3) 0.015(3) 0.010(2) 0.002(2) 0.005(2) C35 0.011(3) 0.025(3) 0.013(3) 0.006(2) 0.004(2) 0.001(2) C36 0.008(3) 0.035(4) 0.019(3) 0.008(3) -0.001(2) -0.002(3) C37 0.011(3) 0.026(3) 0.024(3) 0.010(3) 0.003(2) 0.006(3) C38 0.016(3) 0.022(3) 0.023(3) 0.004(3) 0.007(3) 0.004(3) C39 0.008(3) 0.033(4) 0.037(4) -0.009(3) 0.004(3) -0.001(3) C40 0.009(3) 0.036(4) 0.010(3) 0.002(3) -0.003(2) -0.001(3) C41 0.011(3) 0.024(3) 0.007(3) -0.006(2) -0.001(2) -0.005(2) C42 0.012(3) 0.022(3) 0.014(3) -0.005(2) 0.000(2) -0.009(2) C43 0.015(3) 0.017(3) 0.016(3) -0.004(2) 0.002(2) -0.006(2) C44 0.017(3) 0.025(3) 0.015(3) -0.004(2) 0.002(2) -0.010(3) C45 0.013(3) 0.032(4) 0.017(3) -0.012(3) 0.001(2) -0.009(3) C46 0.008(3) 0.027(3) 0.016(3) -0.008(2) -0.001(2) -0.003(2) C47 0.014(3) 0.033(4) 0.018(3) -0.008(3) 0.002(2) -0.004(3) C48 0.020(3) 0.014(3) 0.022(3) -0.002(2) 0.000(3) 0.000(3) C49 0.013(3) 0.016(3) 0.021(3) 0.001(2) 0.001(2) 0.001(2) C50 0.012(3) 0.018(3) 0.015(3) 0.006(2) 0.001(2) 0.003(2) C51 0.011(3) 0.026(3) 0.012(3) 0.004(2) -0.001(2) 0.002(2) C52 0.021(3) 0.031(4) 0.014(3) 0.005(3) -0.002(2) 0.005(3) C53 0.018(3) 0.028(4) 0.026(3) 0.013(3) 0.009(3) 0.012(3) C54 0.018(3) 0.015(3) 0.034(4) 0.003(3) 0.004(3) -0.002(3) C55 0.026(4) 0.028(4) 0.022(3) -0.009(3) 0.006(3) -0.011(3) C56 0.016(3) 0.025(3) 0.012(3) 0.000(2) -0.005(2) -0.001(3) C57 0.015(3) 0.023(3) 0.006(3) -0.002(2) -0.001(2) 0.000(2) C58 0.010(3) 0.021(3) 0.011(3) -0.001(2) -0.005(2) 0.000(2) C59 0.010(3) 0.023(3) 0.020(3) -0.006(2) 0.000(2) -0.001(2) C60 0.013(3) 0.022(3) 0.018(3) -0.001(2) -0.007(2) 0.008(3) C61 0.025(3) 0.020(3) 0.022(3) 0.007(3) 0.000(3) 0.001(3) C62 0.012(3) 0.025(3) 0.020(3) 0.003(3) 0.002(2) 0.002(3) C63 0.006(3) 0.020(3) 0.013(3) -0.001(2) 0.002(2) 0.001(2) C64 0.015(3) 0.021(3) 0.023(3) 0.001(3) -0.002(2) 0.004(3) C65 0.022(3) 0.021(3) 0.029(3) -0.007(3) -0.005(3) 0.002(3) C66 0.020(3) 0.032(4) 0.017(3) -0.008(3) -0.005(3) 0.004(3) C67 0.014(3) 0.037(4) 0.015(3) 0.003(3) 0.002(2) 0.001(3) C68 0.009(3) 0.024(3) 0.014(3) 0.000(2) 0.001(2) -0.001(2) C69 0.020(3) 0.031(3) 0.003(2) 0.008(2) 0.003(2) 0.005(2) C70 0.039(4) 0.023(3) 0.023(3) 0.006(3) -0.004(3) 0.010(3) C71 0.045(5) 0.040(4) 0.018(3) 0.009(3) -0.003(3) 0.014(4) C72 0.025(4) 0.039(4) 0.025(4) 0.020(3) 0.003(3) 0.006(3) C73 0.037(4) 0.038(4) 0.047(5) 0.020(4) -0.011(4) -0.010(4) C74 0.037(4) 0.049(5) 0.032(4) 0.024(4) -0.017(3) -0.018(4) C75 0.013(3) 0.023(3) 0.013(3) 0.012(2) -0.002(2) -0.001(2) C76 0.022(3) 0.021(3) 0.016(3) 0.008(2) 0.002(2) 0.000(3) C77 0.027(4) 0.025(3) 0.019(3) 0.005(3) -0.001(3) -0.009(3) C78 0.015(3) 0.030(4) 0.025(3) 0.011(3) -0.006(3) 0.002(3) C79 0.016(3) 0.033(4) 0.024(3) 0.005(3) 0.006(3) 0.008(3) C80 0.017(3) 0.026(3) 0.018(3) 0.004(3) 0.000(2) 0.001(3) C81 0.013(3) 0.016(3) 0.015(3) 0.005(2) 0.001(2) 0.001(2) C82 0.011(3) 0.020(3) 0.013(3) 0.008(2) 0.000(2) 0.005(2) C83 0.007(3) 0.019(3) 0.019(3) 0.010(2) -0.001(2) 0.004(2) C84 0.010(3) 0.019(3) 0.021(3) 0.008(2) 0.002(2) 0.002(2) C85 0.010(3) 0.027(3) 0.018(3) 0.015(3) 0.003(2) 0.005(3) C86 0.017(3) 0.029(3) 0.008(3) 0.005(2) -0.002(2) 0.003(3) C87 0.011(3) 0.021(3) 0.007(3) 0.005(2) -0.007(2) 0.001(2) C88 0.013(3) 0.028(3) 0.014(3) 0.000(2) -0.004(2) -0.003(3) C89 0.016(3) 0.021(3) 0.016(3) -0.002(2) 0.000(2) -0.007(2) C90 0.010(3) 0.013(3) 0.014(3) -0.002(2) 0.002(2) -0.003(2) C91 0.015(3) 0.016(3) 0.022(3) 0.001(2) 0.004(2) -0.002(2) C92 0.019(3) 0.019(3) 0.026(3) -0.002(3) 0.006(3) 0.000(3) C93 0.023(3) 0.026(3) 0.023(3) -0.009(3) 0.007(3) -0.006(3) C94 0.018(3) 0.024(3) 0.014(3) -0.007(2) 0.001(2) -0.006(3) C95 0.014(3) 0.042(4) 0.018(3) 0.008(3) 0.001(2) 0.009(3) C96 0.017(3) 0.015(3) 0.021(3) 0.004(2) 0.004(2) 0.004(2) C97 0.018(3) 0.015(3) 0.013(3) 0.008(2) -0.001(2) 0.002(2) C98 0.015(3) 0.019(3) 0.016(3) 0.005(2) 0.002(2) 0.010(2) C99 0.011(3) 0.024(3) 0.016(3) 0.009(2) 0.004(2) 0.006(2) C100 0.007(3) 0.027(3) 0.016(3) 0.006(2) -0.001(2) 0.001(2) C101 0.013(3) 0.019(3) 0.009(3) 0.010(2) -0.003(2) 0.004(2) C102 0.008(3) 0.020(3) 0.012(3) 0.010(2) 0.003(2) 0.006(2) C103 0.019(3) 0.024(3) 0.011(3) 0.013(2) 0.003(2) 0.003(3) C104 0.007(3) 0.030(3) 0.008(3) 0.002(2) -0.004(2) -0.002(2) C105 0.015(3) 0.018(3) 0.012(3) -0.003(2) 0.000(2) 0.002(2) C106 0.010(3) 0.027(3) 0.014(3) -0.006(2) 0.000(2) -0.001(2) C107 0.011(3) 0.021(3) 0.024(3) -0.006(3) 0.001(2) -0.004(2) C108 0.014(3) 0.012(3) 0.021(3) -0.002(2) 0.002(2) -0.001(2) C109 0.010(3) 0.021(3) 0.010(3) -0.005(2) -0.003(2) 0.002(2) C110 0.009(3) 0.018(3) 0.014(3) -0.003(2) 0.004(2) -0.002(2) C111 0.013(3) 0.036(4) 0.027(3) 0.010(3) 0.007(3) -0.002(3) C112 0.014(3) 0.015(3) 0.022(3) 0.003(2) 0.002(2) 0.002(2) O1 0.0073(19) 0.020(2) 0.017(2) -0.0091(16) 0.0002(16) -0.0034(16) O2 0.010(2) 0.021(2) 0.020(2) 0.0024(17) 0.0004(16) 0.0006(17) O3 0.010(2) 0.027(2) 0.0115(19) -0.0049(16) 0.0047(15) -0.0011(17) O4 0.018(2) 0.023(2) 0.012(2) 0.0047(17) 0.0009(16) -0.0054(18) O5 0.0083(19) 0.022(2) 0.0127(19) 0.0061(16) 0.0031(15) 0.0034(16) O6 0.018(2) 0.018(2) 0.013(2) -0.0013(16) 0.0008(16) 0.0035(17) O7 0.013(2) 0.020(2) 0.0112(19) 0.0079(16) 0.0051(16) 0.0023(17) O8 0.0056(19) 0.023(2) 0.016(2) 0.0055(16) -0.0030(15) -0.0025(16) P1 0.0065(7) 0.0172(7) 0.0139(7) -0.0028(6) 0.0002(5) 0.0007(6) P2 0.0116(8) 0.0364(10) 0.0128(7) -0.0034(7) 0.0014(6) -0.0003(7) P3 0.0055(7) 0.0137(7) 0.0135(7) 0.0024(5) -0.0009(5) 0.0006(6) P4 0.0131(7) 0.0244(8) 0.0099(7) 0.0064(6) 0.0014(6) 0.0012(6) Cl1 0.0426(10) 0.0199(8) 0.0202(8) 0.0004(6) 0.0025(7) 0.0135(7) Cl2 0.0677(14) 0.0573(13) 0.0257(9) 0.0190(9) 0.0169(9) 0.0288(11) Cl3 0.0449(10) 0.0214(8) 0.0213(8) -0.0008(6) 0.0028(7) -0.0127(7) Cl4 0.0535(12) 0.0353(10) 0.0316(9) -0.0105(8) 0.0119(8) -0.0059(9) Au1 0.01341(12) 0.01560(12) 0.01307(11) -0.00271(8) -0.00026(9) 0.00277(9) Au2 0.02262(14) 0.04585(17) 0.01247(12) 0.00523(10) 0.00411(10) 0.01048(12) Au3 0.01383(12) 0.01580(12) 0.01217(11) 0.00121(8) 0.00004(9) -0.00242(9) Au4 0.02047(13) 0.02802(14) 0.01309(12) 0.00152(9) 0.00369(9) -0.00148(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.383(8) . ? C1 C6 1.392(9) . ? C1 P1 1.814(6) . ? C2 C3 1.393(8) . ? C2 H2 0.9500 . ? C3 C4 1.366(10) . ? C3 H3 0.9500 . ? C4 C5 1.401(10) . ? C4 H4 0.9500 . ? C5 C6 1.390(9) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.396(8) . ? C7 C12 1.399(8) . ? C7 P1 1.819(6) . ? C8 C9 1.383(8) . ? C8 H8 0.9500 . ? C9 C10 1.400(8) . ? C9 H9 0.9500 . ? C10 C11 1.389(8) . ? C10 H10 0.9500 . ? C11 C12 1.389(8) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.386(9) . ? C13 C14 1.407(8) . ? C13 P2 1.803(6) . ? C14 C15 1.384(9) . ? C14 H14 0.9500 . ? C15 C16 1.381(9) . ? C15 H15 0.9500 . ? C16 C17 1.371(9) . ? C16 H16 0.9500 . ? C17 C18 1.391(9) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.374(11) . ? C19 C24 1.395(10) . ? C19 P2 1.828(7) . ? C20 C21 1.393(10) . ? C20 H20 0.9500 . ? C21 C22 1.339(12) . ? C21 H21 0.9500 . ? C22 C23 1.371(13) . ? C22 H22 0.9500 . ? C23 C24 1.421(12) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 O1 1.439(6) . ? C25 P1 1.838(5) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.385(8) . ? C26 C31 1.396(8) . ? C26 O1 1.417(6) . ? C27 C28 1.391(8) . ? C27 C56 1.527(8) . ? C28 C29 1.377(9) . ? C28 H28 0.9500 . ? C29 C30 1.382(9) . ? C29 H29 0.9500 . ? C30 C31 1.391(8) . ? C30 H30 0.9500 . ? C31 C32 1.536(8) . ? C32 C33 1.533(8) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.387(8) . ? C33 C38 1.405(8) . ? C34 O2 1.379(7) . ? C34 C35 1.407(8) . ? C35 C36 1.383(8) . ? C35 C40 1.534(8) . ? C36 C37 1.389(9) . ? C36 H36 0.9500 . ? C37 C38 1.373(9) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C39 O2 1.441(7) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C41 1.513(8) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.388(8) . ? C41 C46 1.404(8) . ? C42 O3 1.404(7) . ? C42 C43 1.406(8) . ? C43 C44 1.395(8) . ? C43 C48 1.522(8) . ? C44 C45 1.388(9) . ? C44 H44 0.9500 . ? C45 C46 1.372(9) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 O3 1.441(7) . ? C47 P2 1.835(6) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.526(8) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C54 1.382(8) . ? C49 C50 1.388(8) . ? C50 O4 1.390(6) . ? C50 C51 1.407(8) . ? C51 C52 1.409(8) . ? C51 C56 1.513(8) . ? C52 C53 1.386(9) . ? C52 H52 0.9500 . ? C53 C54 1.390(9) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 O4 1.418(7) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C62 1.391(8) . ? C57 C58 1.407(8) . ? C57 P3 1.811(6) . ? C58 C59 1.383(8) . ? C58 H58 0.9500 . ? C59 C60 1.391(8) . ? C59 H59 0.9500 . ? C60 C61 1.415(8) . ? C60 H60 0.9500 . ? C61 C62 1.372(8) . ? C61 H61 0.9500 . ? C62 H62 0.9500 . ? C63 C68 1.386(8) . ? C63 C64 1.405(8) . ? C63 P3 1.798(5) . ? C64 C65 1.384(8) . ? C64 H64 0.9500 . ? C65 C66 1.393(9) . ? C65 H65 0.9500 . ? C66 C67 1.382(9) . ? C66 H66 0.9500 . ? C67 C68 1.389(8) . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? C69 C74 1.365(10) . ? C69 C70 1.392(8) . ? C69 P4 1.826(6) . ? C70 C71 1.389(9) . ? C70 H70 0.9500 . ? C71 C72 1.371(10) . ? C71 H71 0.9500 . ? C72 C73 1.371(10) . ? C72 H72 0.9500 . ? C73 C74 1.386(10) . ? C73 H73 0.9500 . ? C74 H74 0.9500 . ? C75 C76 1.384(8) . ? C75 C80 1.400(8) . ? C75 P4 1.814(6) . ? C76 C77 1.390(9) . ? C76 H76 0.9500 . ? C77 C78 1.381(9) . ? C77 H77 0.9500 . ? C78 C79 1.387(9) . ? C78 H78 0.9500 . ? C79 C80 1.381(9) . ? C79 H79 0.9500 . ? C80 H80 0.9500 . ? C81 O5 1.435(6) . ? C81 P3 1.834(5) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 O5 1.397(6) . ? C82 C83 1.400(8) . ? C82 C87 1.401(8) . ? C83 C84 1.402(7) . ? C83 C112 1.525(8) . ? C84 C85 1.370(8) . ? C84 H84 0.9500 . ? C85 C86 1.383(9) . ? C85 H85 0.9500 . ? C86 C87 1.399(8) . ? C86 H86 0.9500 . ? C87 C88 1.525(8) . ? C88 C89 1.523(8) . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 C90 1.380(8) . ? C89 C94 1.408(8) . ? C90 O6 1.386(6) . ? C90 C91 1.412(8) . ? C91 C92 1.400(8) . ? C91 C96 1.514(8) . ? C92 C93 1.378(9) . ? C92 H92 0.9500 . ? C93 C94 1.388(9) . ? C93 H93 0.9500 . ? C94 H94 0.9500 . ? C95 O6 1.416(7) . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C96 C97 1.517(8) . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C97 C102 1.394(8) . ? C97 C98 1.401(8) . ? C98 C99 1.388(8) . ? C98 H98 0.9500 . ? C99 C100 1.367(8) . ? C99 H99 0.9500 . ? C100 C101 1.394(8) . ? C100 H100 0.9500 . ? C101 C102 1.399(8) . ? C101 C104 1.521(8) . ? C102 O7 1.402(6) . ? C103 O7 1.445(6) . ? C103 P4 1.832(6) . ? C103 H10A 0.9900 . ? C103 H10B 0.9900 . ? C104 C105 1.523(8) . ? C104 H10C 0.9900 . ? C104 H10D 0.9900 . ? C105 C106 1.381(8) . ? C105 C110 1.397(8) . ? C106 C107 1.400(8) . ? C106 H106 0.9500 . ? C107 C108 1.375(8) . ? C107 H107 0.9500 . ? C108 C109 1.402(8) . ? C108 H108 0.9500 . ? C109 C110 1.401(8) . ? C109 C112 1.526(8) . ? C110 O8 1.375(6) . ? C111 O8 1.437(7) . ? C111 H11A 0.9800 . ? C111 H11B 0.9800 . ? C111 H11C 0.9800 . ? C112 H11D 0.9900 . ? C112 H11E 0.9900 . ? P1 Au1 2.2285(15) . ? P2 Au2 2.2258(18) . ? P3 Au3 2.2289(14) . ? P4 Au4 2.2303(16) . ? Cl1 Au1 2.2825(15) . ? Cl2 Au2 2.280(2) . ? Cl3 Au3 2.2889(15) . ? Cl4 Au4 2.2836(18) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C6 119.8(6) . . ? C2 C1 P1 120.2(5) . . ? C6 C1 P1 120.0(5) . . ? C1 C2 C3 120.0(6) . . ? C1 C2 H2 120.0 . . ? C3 C2 H2 120.0 . . ? C4 C3 C2 120.5(6) . . ? C4 C3 H3 119.8 . . ? C2 C3 H3 119.8 . . ? C3 C4 C5 120.1(6) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? C6 C5 C4 119.5(7) . . ? C6 C5 H5 120.3 . . ? C4 C5 H5 120.3 . . ? C5 C6 C1 120.1(6) . . ? C5 C6 H6 119.9 . . ? C1 C6 H6 119.9 . . ? C8 C7 C12 120.0(5) . . ? C8 C7 P1 122.6(4) . . ? C12 C7 P1 117.4(4) . . ? C9 C8 C7 119.6(5) . . ? C9 C8 H8 120.2 . . ? C7 C8 H8 120.2 . . ? C8 C9 C10 120.5(6) . . ? C8 C9 H9 119.8 . . ? C10 C9 H9 119.8 . . ? C11 C10 C9 119.9(6) . . ? C11 C10 H10 120.1 . . ? C9 C10 H10 120.1 . . ? C12 C11 C10 120.0(5) . . ? C12 C11 H11 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C12 C7 120.0(5) . . ? C11 C12 H12 120.0 . . ? C7 C12 H12 120.0 . . ? C18 C13 C14 119.0(6) . . ? C18 C13 P2 122.5(5) . . ? C14 C13 P2 118.5(5) . . ? C15 C14 C13 120.2(6) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C16 C15 C14 119.8(6) . . ? C16 C15 H15 120.1 . . ? C14 C15 H15 120.1 . . ? C17 C16 C15 120.5(6) . . ? C17 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C16 C17 C18 120.2(6) . . ? C16 C17 H17 119.9 . . ? C18 C17 H17 119.9 . . ? C13 C18 C17 120.2(6) . . ? C13 C18 H18 119.9 . . ? C17 C18 H18 119.9 . . ? C20 C19 C24 119.8(7) . . ? C20 C19 P2 122.8(5) . . ? C24 C19 P2 117.4(6) . . ? C19 C20 C21 120.3(8) . . ? C19 C20 H20 119.9 . . ? C21 C20 H20 119.9 . . ? C22 C21 C20 121.0(9) . . ? C22 C21 H21 119.5 . . ? C20 C21 H21 119.5 . . ? C21 C22 C23 120.2(8) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C22 C23 C24 120.7(7) . . ? C22 C23 H23 119.7 . . ? C24 C23 H23 119.7 . . ? C19 C24 C23 118.0(8) . . ? C19 C24 H24 121.0 . . ? C23 C24 H24 121.0 . . ? O1 C25 P1 107.7(3) . . ? O1 C25 H25A 110.2 . . ? P1 C25 H25A 110.2 . . ? O1 C25 H25B 110.2 . . ? P1 C25 H25B 110.2 . . ? H25A C25 H25B 108.5 . . ? C27 C26 C31 121.6(5) . . ? C27 C26 O1 119.5(5) . . ? C31 C26 O1 118.9(5) . . ? C26 C27 C28 118.4(6) . . ? C26 C27 C56 122.0(5) . . ? C28 C27 C56 119.5(6) . . ? C29 C28 C27 120.9(6) . . ? C29 C28 H28 119.6 . . ? C27 C28 H28 119.6 . . ? C28 C29 C30 120.0(5) . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C29 C30 C31 120.7(6) . . ? C29 C30 H30 119.7 . . ? C31 C30 H30 119.7 . . ? C30 C31 C26 118.1(5) . . ? C30 C31 C32 119.3(5) . . ? C26 C31 C32 122.5(5) . . ? C33 C32 C31 110.2(4) . . ? C33 C32 H32A 109.6 . . ? C31 C32 H32A 109.6 . . ? C33 C32 H32B 109.6 . . ? C31 C32 H32B 109.6 . . ? H32A C32 H32B 108.1 . . ? C34 C33 C38 118.3(5) . . ? C34 C33 C32 120.4(5) . . ? C38 C33 C32 121.3(5) . . ? O2 C34 C33 119.9(5) . . ? O2 C34 C35 118.3(5) . . ? C33 C34 C35 121.8(5) . . ? C36 C35 C34 118.2(6) . . ? C36 C35 C40 121.6(5) . . ? C34 C35 C40 120.1(5) . . ? C35 C36 C37 120.7(6) . . ? C35 C36 H36 119.7 . . ? C37 C36 H36 119.7 . . ? C38 C37 C36 120.6(6) . . ? C38 C37 H37 119.7 . . ? C36 C37 H37 119.7 . . ? C37 C38 C33 120.4(6) . . ? C37 C38 H38 119.8 . . ? C33 C38 H38 119.8 . . ? O2 C39 H39A 109.5 . . ? O2 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? O2 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C41 C40 C35 111.3(4) . . ? C41 C40 H40A 109.4 . . ? C35 C40 H40A 109.4 . . ? C41 C40 H40B 109.4 . . ? C35 C40 H40B 109.4 . . ? H40A C40 H40B 108.0 . . ? C42 C41 C46 118.1(5) . . ? C42 C41 C40 123.0(5) . . ? C46 C41 C40 118.8(5) . . ? C41 C42 O3 118.9(5) . . ? C41 C42 C43 121.8(5) . . ? O3 C42 C43 119.3(5) . . ? C44 C43 C42 117.9(5) . . ? C44 C43 C48 119.2(5) . . ? C42 C43 C48 122.9(5) . . ? C45 C44 C43 120.7(6) . . ? C45 C44 H44 119.7 . . ? C43 C44 H44 119.7 . . ? C46 C45 C44 120.4(5) . . ? C46 C45 H45 119.8 . . ? C44 C45 H45 119.8 . . ? C45 C46 C41 120.8(6) . . ? C45 C46 H46 119.6 . . ? C41 C46 H46 119.6 . . ? O3 C47 P2 111.0(4) . . ? O3 C47 H47A 109.4 . . ? P2 C47 H47A 109.4 . . ? O3 C47 H47B 109.4 . . ? P2 C47 H47B 109.4 . . ? H47A C47 H47B 108.0 . . ? C43 C48 C49 112.3(5) . . ? C43 C48 H48A 109.1 . . ? C49 C48 H48A 109.1 . . ? C43 C48 H48B 109.1 . . ? C49 C48 H48B 109.1 . . ? H48A C48 H48B 107.9 . . ? C54 C49 C50 118.8(5) . . ? C54 C49 C48 121.7(5) . . ? C50 C49 C48 119.6(5) . . ? C49 C50 O4 120.0(5) . . ? C49 C50 C51 122.2(5) . . ? O4 C50 C51 117.7(5) . . ? C50 C51 C52 117.3(6) . . ? C50 C51 C56 121.7(5) . . ? C52 C51 C56 121.0(5) . . ? C53 C52 C51 120.7(6) . . ? C53 C52 H52 119.7 . . ? C51 C52 H52 119.7 . . ? C52 C53 C54 120.2(6) . . ? C52 C53 H53 119.9 . . ? C54 C53 H53 119.9 . . ? C49 C54 C53 120.7(6) . . ? C49 C54 H54 119.6 . . ? C53 C54 H54 119.6 . . ? O4 C55 H55A 109.5 . . ? O4 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? O4 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C51 C56 C27 113.0(5) . . ? C51 C56 H56A 109.0 . . ? C27 C56 H56A 109.0 . . ? C51 C56 H56B 109.0 . . ? C27 C56 H56B 109.0 . . ? H56A C56 H56B 107.8 . . ? C62 C57 C58 119.4(5) . . ? C62 C57 P3 123.5(4) . . ? C58 C57 P3 117.1(4) . . ? C59 C58 C57 120.1(5) . . ? C59 C58 H58 119.9 . . ? C57 C58 H58 119.9 . . ? C58 C59 C60 120.0(5) . . ? C58 C59 H59 120.0 . . ? C60 C59 H59 120.0 . . ? C59 C60 C61 119.9(5) . . ? C59 C60 H60 120.0 . . ? C61 C60 H60 120.0 . . ? C62 C61 C60 119.5(6) . . ? C62 C61 H61 120.3 . . ? C60 C61 H61 120.3 . . ? C61 C62 C57 121.0(5) . . ? C61 C62 H62 119.5 . . ? C57 C62 H62 119.5 . . ? C68 C63 C64 118.3(5) . . ? C68 C63 P3 121.5(4) . . ? C64 C63 P3 120.2(4) . . ? C65 C64 C63 120.4(6) . . ? C65 C64 H64 119.8 . . ? C63 C64 H64 119.8 . . ? C64 C65 C66 120.2(6) . . ? C64 C65 H65 119.9 . . ? C66 C65 H65 119.9 . . ? C67 C66 C65 120.1(6) . . ? C67 C66 H66 120.0 . . ? C65 C66 H66 120.0 . . ? C66 C67 C68 119.4(6) . . ? C66 C67 H67 120.3 . . ? C68 C67 H67 120.3 . . ? C63 C68 C67 121.7(6) . . ? C63 C68 H68 119.2 . . ? C67 C68 H68 119.2 . . ? C74 C69 C70 118.7(6) . . ? C74 C69 P4 122.3(5) . . ? C70 C69 P4 119.0(5) . . ? C71 C70 C69 120.7(7) . . ? C71 C70 H70 119.7 . . ? C69 C70 H70 119.7 . . ? C72 C71 C70 119.6(6) . . ? C72 C71 H71 120.2 . . ? C70 C71 H71 120.2 . . ? C71 C72 C73 120.0(6) . . ? C71 C72 H72 120.0 . . ? C73 C72 H72 120.0 . . ? C72 C73 C74 120.3(7) . . ? C72 C73 H73 119.9 . . ? C74 C73 H73 119.9 . . ? C69 C74 C73 120.8(7) . . ? C69 C74 H74 119.6 . . ? C73 C74 H74 119.6 . . ? C76 C75 C80 119.5(5) . . ? C76 C75 P4 123.2(5) . . ? C80 C75 P4 117.3(5) . . ? C75 C76 C77 120.2(6) . . ? C75 C76 H76 119.9 . . ? C77 C76 H76 119.9 . . ? C78 C77 C76 119.9(6) . . ? C78 C77 H77 120.1 . . ? C76 C77 H77 120.1 . . ? C77 C78 C79 120.6(6) . . ? C77 C78 H78 119.7 . . ? C79 C78 H78 119.7 . . ? C80 C79 C78 119.6(6) . . ? C80 C79 H79 120.2 . . ? C78 C79 H79 120.2 . . ? C79 C80 C75 120.3(6) . . ? C79 C80 H80 119.8 . . ? C75 C80 H80 119.8 . . ? O5 C81 P3 108.7(3) . . ? O5 C81 H81A 110.0 . . ? P3 C81 H81A 110.0 . . ? O5 C81 H81B 110.0 . . ? P3 C81 H81B 110.0 . . ? H81A C81 H81B 108.3 . . ? O5 C82 C83 120.3(5) . . ? O5 C82 C87 118.6(5) . . ? C83 C82 C87 121.1(5) . . ? C82 C83 C84 118.0(5) . . ? C82 C83 C112 121.7(5) . . ? C84 C83 C112 120.2(5) . . ? C85 C84 C83 120.8(6) . . ? C85 C84 H84 119.6 . . ? C83 C84 H84 119.6 . . ? C84 C85 C86 121.0(5) . . ? C84 C85 H85 119.5 . . ? C86 C85 H85 119.5 . . ? C85 C86 C87 119.9(5) . . ? C85 C86 H86 120.0 . . ? C87 C86 H86 120.0 . . ? C86 C87 C82 118.8(5) . . ? C86 C87 C88 118.7(5) . . ? C82 C87 C88 122.5(5) . . ? C89 C88 C87 112.2(5) . . ? C89 C88 H88A 109.2 . . ? C87 C88 H88A 109.2 . . ? C89 C88 H88B 109.2 . . ? C87 C88 H88B 109.2 . . ? H88A C88 H88B 107.9 . . ? C90 C89 C94 118.2(6) . . ? C90 C89 C88 121.4(5) . . ? C94 C89 C88 120.4(5) . . ? C89 C90 O6 119.4(5) . . ? C89 C90 C91 122.9(5) . . ? O6 C90 C91 117.7(5) . . ? C92 C91 C90 117.4(5) . . ? C92 C91 C96 121.6(5) . . ? C90 C91 C96 121.0(5) . . ? C93 C92 C91 120.4(6) . . ? C93 C92 H92 119.8 . . ? C91 C92 H92 119.8 . . ? C92 C93 C94 121.5(6) . . ? C92 C93 H93 119.2 . . ? C94 C93 H93 119.2 . . ? C93 C94 C89 119.6(6) . . ? C93 C94 H94 120.2 . . ? C89 C94 H94 120.2 . . ? O6 C95 H95A 109.5 . . ? O6 C95 H95B 109.5 . . ? H95A C95 H95B 109.5 . . ? O6 C95 H95C 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C91 C96 C97 112.6(5) . . ? C91 C96 H96A 109.1 . . ? C97 C96 H96A 109.1 . . ? C91 C96 H96B 109.1 . . ? C97 C96 H96B 109.1 . . ? H96A C96 H96B 107.8 . . ? C102 C97 C98 118.1(5) . . ? C102 C97 C96 123.1(5) . . ? C98 C97 C96 118.8(5) . . ? C99 C98 C97 120.4(5) . . ? C99 C98 H98 119.8 . . ? C97 C98 H98 119.8 . . ? C100 C99 C98 120.1(5) . . ? C100 C99 H99 120.0 . . ? C98 C99 H99 120.0 . . ? C99 C100 C101 121.6(6) . . ? C99 C100 H100 119.2 . . ? C101 C100 H100 119.2 . . ? C100 C101 C102 117.6(5) . . ? C100 C101 C104 120.0(5) . . ? C102 C101 C104 122.4(5) . . ? C97 C102 C101 121.8(5) . . ? C97 C102 O7 119.4(5) . . ? C101 C102 O7 118.8(5) . . ? O7 C103 P4 109.5(4) . . ? O7 C103 H10A 109.8 . . ? P4 C103 H10A 109.8 . . ? O7 C103 H10B 109.8 . . ? P4 C103 H10B 109.8 . . ? H10A C103 H10B 108.2 . . ? C101 C104 C105 110.5(4) . . ? C101 C104 H10C 109.6 . . ? C105 C104 H10C 109.6 . . ? C101 C104 H10D 109.6 . . ? C105 C104 H10D 109.6 . . ? H10C C104 H10D 108.1 . . ? C106 C105 C110 118.6(5) . . ? C106 C105 C104 121.1(5) . . ? C110 C105 C104 120.2(5) . . ? C105 C106 C107 120.6(5) . . ? C105 C106 H106 119.7 . . ? C107 C106 H106 119.7 . . ? C108 C107 C106 120.1(5) . . ? C108 C107 H107 119.9 . . ? C106 C107 H107 119.9 . . ? C107 C108 C109 121.0(5) . . ? C107 C108 H108 119.5 . . ? C109 C108 H108 119.5 . . ? C110 C109 C108 117.9(5) . . ? C110 C109 C112 120.4(5) . . ? C108 C109 C112 121.7(5) . . ? O8 C110 C105 118.9(5) . . ? O8 C110 C109 119.2(5) . . ? C105 C110 C109 121.8(5) . . ? O8 C111 H11A 109.5 . . ? O8 C111 H11B 109.5 . . ? H11A C111 H11B 109.5 . . ? O8 C111 H11C 109.5 . . ? H11A C111 H11C 109.5 . . ? H11B C111 H11C 109.5 . . ? C83 C112 C109 110.0(4) . . ? C83 C112 H11D 109.7 . . ? C109 C112 H11D 109.7 . . ? C83 C112 H11E 109.7 . . ? C109 C112 H11E 109.7 . . ? H11D C112 H11E 108.2 . . ? C26 O1 C25 109.7(4) . . ? C34 O2 C39 112.4(4) . . ? C42 O3 C47 108.9(4) . . ? C50 O4 C55 112.5(5) . . ? C82 O5 C81 110.7(4) . . ? C90 O6 C95 112.9(5) . . ? C102 O7 C103 109.3(4) . . ? C110 O8 C111 112.1(4) . . ? C1 P1 C7 105.1(3) . . ? C1 P1 C25 105.2(3) . . ? C7 P1 C25 104.2(3) . . ? C1 P1 Au1 115.5(2) . . ? C7 P1 Au1 111.38(19) . . ? C25 P1 Au1 114.3(2) . . ? C13 P2 C19 106.1(3) . . ? C13 P2 C47 108.0(3) . . ? C19 P2 C47 99.4(3) . . ? C13 P2 Au2 113.0(2) . . ? C19 P2 Au2 115.6(3) . . ? C47 P2 Au2 113.6(2) . . ? C63 P3 C57 105.7(3) . . ? C63 P3 C81 105.2(3) . . ? C57 P3 C81 104.1(3) . . ? C63 P3 Au3 114.58(19) . . ? C57 P3 Au3 111.44(19) . . ? C81 P3 Au3 114.90(19) . . ? C75 P4 C69 105.6(3) . . ? C75 P4 C103 107.6(3) . . ? C69 P4 C103 101.4(3) . . ? C75 P4 Au4 112.7(2) . . ? C69 P4 Au4 114.8(2) . . ? C103 P4 Au4 113.8(2) . . ? P1 Au1 Cl1 177.59(6) . . ? P2 Au2 Cl2 178.24(7) . . ? P3 Au3 Cl3 177.70(6) . . ? P4 Au4 Cl4 178.18(7) . . ? _refine_diff_density_max 2.387 _refine_diff_density_min -1.053 _refine_diff_density_rms 0.155 _shelxl_version_number 2013-4 _shelx_res_file ; TITL katz32a_0m in P2(1)/c CELL 0.71073 21.9608 11.5983 42.5243 90.000 94.551 90.000 ZERR 8.00 0.0009 0.0005 0.0018 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O P CL AU UNIT 448 400 32 16 16 16 MERG 2 ISOR 0.005 C69 FMAP 2 PLAN 20 SIZE 0.03 0.06 0.10 ACTA 50.00 BOND $H LIST 4 WPDB -2 L.S. 8 TEMP -173.00 WGHT 0.044300 72.805199 FVAR 0.19639 C1 1 0.794295 1.063156 0.625817 11.00000 0.00841 0.02562 = 0.01477 0.00306 -0.00484 -0.00299 C2 1 0.797026 0.988693 0.600565 11.00000 0.00837 0.03495 = 0.01908 0.00136 0.00236 -0.00301 AFIX 43 H2 2 0.809620 0.911078 0.604065 11.00000 -1.20000 AFIX 0 C3 1 0.781302 1.027532 0.569992 11.00000 0.01727 0.04492 = 0.01714 -0.00059 0.00204 -0.00458 AFIX 43 H3 2 0.783633 0.976359 0.552685 11.00000 -1.20000 AFIX 0 C4 1 0.762558 1.138646 0.564718 11.00000 0.02233 0.05356 = 0.02003 0.01834 -0.01013 -0.01517 AFIX 43 H4 2 0.751781 1.164334 0.543802 11.00000 -1.20000 AFIX 0 C5 1 0.759197 1.214811 0.590101 11.00000 0.02440 0.03349 = 0.03864 0.01278 -0.00542 -0.00796 AFIX 43 H5 2 0.745944 1.291993 0.586493 11.00000 -1.20000 AFIX 0 C6 1 0.775397 1.176580 0.620588 11.00000 0.01815 0.01955 = 0.03724 0.00470 -0.00418 -0.00402 AFIX 43 H6 2 0.773573 1.227936 0.637891 11.00000 -1.20000 AFIX 0 C7 1 0.873380 1.112957 0.681588 11.00000 0.01538 0.01562 = 0.01679 -0.00283 -0.00220 -0.00027 C8 1 0.860568 1.204804 0.701234 11.00000 0.01363 0.01944 = 0.02072 -0.00625 0.00227 -0.00128 AFIX 43 H8 2 0.820048 1.217292 0.706809 11.00000 -1.20000 AFIX 0 C9 1 0.907208 1.277506 0.712532 11.00000 0.01572 0.02265 = 0.02677 -0.00683 0.00169 0.00118 AFIX 43 H9 2 0.898660 1.339701 0.726037 11.00000 -1.20000 AFIX 0 C10 1 0.966944 1.260074 0.704203 11.00000 0.01509 0.02336 = 0.01816 0.00110 -0.00568 -0.00501 AFIX 43 H10 2 0.998748 1.310531 0.711958 11.00000 -1.20000 AFIX 0 C11 1 0.979607 1.168852 0.684578 11.00000 0.00890 0.01877 = 0.01707 0.00506 -0.00333 0.00369 AFIX 43 H11 2 1.020069 1.157026 0.678834 11.00000 -1.20000 AFIX 0 C12 1 0.933087 1.094975 0.673365 11.00000 0.01341 0.01693 = 0.01782 -0.00108 -0.00063 -0.00162 AFIX 43 H12 2 0.941803 1.032173 0.660101 11.00000 -1.20000 AFIX 0 C13 1 0.723539 0.643517 0.559058 11.00000 0.01424 0.02659 = 0.01366 -0.00547 -0.00020 0.00316 C14 1 0.772489 0.712740 0.550939 11.00000 0.01752 0.02710 = 0.01634 0.00062 0.00337 -0.00068 AFIX 43 H14 2 0.765951 0.770079 0.535077 11.00000 -1.20000 AFIX 0 C15 1 0.830142 0.697575 0.565987 11.00000 0.01504 0.03668 = 0.02312 -0.00712 0.00558 -0.00591 AFIX 43 H15 2 0.863388 0.742933 0.560060 11.00000 -1.20000 AFIX 0 C16 1 0.839236 0.616380 0.589632 11.00000 0.01744 0.02784 = 0.02779 -0.00492 -0.00466 0.00489 AFIX 43 H16 2 0.878605 0.607545 0.600328 11.00000 -1.20000 AFIX 0 C17 1 0.791917 0.548385 0.597805 11.00000 0.02574 0.02039 = 0.02519 -0.00098 -0.00170 0.00566 AFIX 43 H17 2 0.798719 0.492429 0.614018 11.00000 -1.20000 AFIX 0 C18 1 0.733971 0.561044 0.582439 11.00000 0.02192 0.02147 = 0.02342 -0.00629 0.00212 -0.00160 AFIX 43 H18 2 0.701467 0.513006 0.587994 11.00000 -1.20000 AFIX 0 C19 1 0.639716 0.540871 0.510811 11.00000 0.02248 0.04556 = 0.03182 -0.00965 0.00419 -0.01544 C20 1 0.680691 0.451391 0.510683 11.00000 0.03974 0.05339 = 0.03628 -0.03008 0.00838 -0.00265 AFIX 43 H20 2 0.716338 0.452078 0.524882 11.00000 -1.20000 AFIX 0 C21 1 0.670168 0.359684 0.489816 11.00000 0.04696 0.06018 = 0.04322 -0.03204 0.01043 -0.00941 AFIX 43 H21 2 0.698067 0.296972 0.490463 11.00000 -1.20000 AFIX 0 C22 1 0.621346 0.358536 0.468861 11.00000 0.04435 0.07132 = 0.03120 -0.02192 0.01263 -0.02282 AFIX 43 H22 2 0.614934 0.295385 0.454759 11.00000 -1.20000 AFIX 0 C23 1 0.580586 0.448211 0.467694 11.00000 0.03831 0.08859 = 0.02898 -0.00291 -0.00854 -0.04740 AFIX 43 H23 2 0.546626 0.447698 0.452395 11.00000 -1.20000 AFIX 0 C24 1 0.588615 0.541918 0.489133 11.00000 0.03357 0.06947 = 0.02559 -0.00099 -0.00054 -0.02313 AFIX 43 H24 2 0.560025 0.603474 0.488716 11.00000 -1.20000 AFIX 0 C25 1 0.748330 1.045666 0.687764 11.00000 0.00359 0.01890 = 0.02323 -0.00750 0.00039 -0.00154 AFIX 23 H25A 2 0.757533 1.027654 0.710399 11.00000 -1.20000 H25B 2 0.737793 1.128473 0.685759 11.00000 -1.20000 AFIX 0 C26 1 0.647120 0.991622 0.692758 11.00000 0.00919 0.02035 = 0.01274 -0.01044 -0.00070 -0.00389 C27 1 0.639007 0.918495 0.717831 11.00000 0.01113 0.02110 = 0.01851 -0.00850 -0.00287 -0.00020 C28 1 0.591856 0.941927 0.736864 11.00000 0.01614 0.03734 = 0.01015 -0.00593 -0.00143 -0.00566 AFIX 43 H28 2 0.585952 0.893318 0.754344 11.00000 -1.20000 AFIX 0 C29 1 0.553624 1.034660 0.730701 11.00000 0.01414 0.02823 = 0.01810 -0.01516 0.00714 -0.00300 AFIX 43 H29 2 0.522689 1.051601 0.744404 11.00000 -1.20000 AFIX 0 C30 1 0.560228 1.103094 0.704595 11.00000 0.01137 0.02100 = 0.02237 -0.01025 -0.00002 -0.00202 AFIX 43 H30 2 0.532956 1.165601 0.700114 11.00000 -1.20000 AFIX 0 C31 1 0.606411 1.081399 0.684801 11.00000 0.00638 0.02004 = 0.01599 -0.00748 -0.00541 -0.00346 C32 1 0.609093 1.152569 0.654488 11.00000 0.01050 0.01496 = 0.02473 -0.00012 -0.00085 -0.00223 AFIX 23 H32A 2 0.609746 1.235754 0.659723 11.00000 -1.20000 H32B 2 0.647020 1.134015 0.644416 11.00000 -1.20000 AFIX 0 C33 1 0.553498 1.125975 0.631544 11.00000 0.00545 0.02249 = 0.02533 0.00640 0.00371 -0.00260 C34 1 0.551942 1.026725 0.613312 11.00000 0.00857 0.02066 = 0.01479 0.00952 0.00200 0.00473 C35 1 0.501342 0.999346 0.592263 11.00000 0.01113 0.02530 = 0.01252 0.00553 0.00396 0.00086 C36 1 0.452080 1.073985 0.590215 11.00000 0.00828 0.03535 = 0.01863 0.00835 -0.00117 -0.00183 AFIX 43 H36 2 0.417539 1.057467 0.576048 11.00000 -1.20000 AFIX 0 C37 1 0.452599 1.172854 0.608661 11.00000 0.01065 0.02598 = 0.02410 0.00966 0.00323 0.00636 AFIX 43 H37 2 0.418136 1.222631 0.607245 11.00000 -1.20000 AFIX 0 C38 1 0.502442 1.199350 0.628925 11.00000 0.01587 0.02235 = 0.02311 0.00450 0.00665 0.00385 AFIX 43 H38 2 0.502405 1.267678 0.641243 11.00000 -1.20000 AFIX 0 C39 1 0.645064 0.972292 0.594413 11.00000 0.00769 0.03329 = 0.03730 -0.00930 0.00400 -0.00099 AFIX 137 H39A 2 0.624945 0.979364 0.573092 11.00000 -1.50000 H39B 2 0.674444 0.908583 0.594976 11.00000 -1.50000 H39C 2 0.666522 1.044237 0.600194 11.00000 -1.50000 AFIX 0 C40 1 0.500321 0.886205 0.573569 11.00000 0.00878 0.03646 = 0.01045 0.00179 -0.00290 -0.00137 AFIX 23 H40A 2 0.467401 0.889499 0.556283 11.00000 -1.20000 H40B 2 0.539664 0.876631 0.564002 11.00000 -1.20000 AFIX 0 C41 1 0.489889 0.783761 0.594521 11.00000 0.01096 0.02424 = 0.00727 -0.00612 -0.00053 -0.00463 C42 1 0.535346 0.704705 0.603705 11.00000 0.01233 0.02245 = 0.01405 -0.00505 -0.00049 -0.00914 C43 1 0.526843 0.619284 0.626392 11.00000 0.01510 0.01700 = 0.01588 -0.00398 0.00207 -0.00586 C44 1 0.468691 0.607423 0.637057 11.00000 0.01746 0.02458 = 0.01542 -0.00412 0.00216 -0.01022 AFIX 43 H44 2 0.461190 0.548238 0.651702 11.00000 -1.20000 AFIX 0 C45 1 0.421715 0.681219 0.626481 11.00000 0.01296 0.03198 = 0.01685 -0.01180 0.00126 -0.00909 AFIX 43 H45 2 0.381924 0.670227 0.633245 11.00000 -1.20000 AFIX 0 C46 1 0.432411 0.769969 0.606312 11.00000 0.00809 0.02708 = 0.01620 -0.00819 -0.00139 -0.00283 AFIX 43 H46 2 0.400530 0.822734 0.600251 11.00000 -1.20000 AFIX 0 C47 1 0.591053 0.628539 0.564628 11.00000 0.01407 0.03272 = 0.01807 -0.00818 0.00230 -0.00418 AFIX 23 H47A 2 0.550433 0.628626 0.552731 11.00000 -1.20000 H47B 2 0.598505 0.550346 0.573445 11.00000 -1.20000 AFIX 0 C48 1 0.578522 0.543324 0.640539 11.00000 0.02048 0.01427 = 0.02228 -0.00216 -0.00031 -0.00024 AFIX 23 H48A 2 0.614956 0.554666 0.628592 11.00000 -1.20000 H48B 2 0.566149 0.461449 0.638373 11.00000 -1.20000 AFIX 0 C49 1 0.595245 0.570016 0.675298 11.00000 0.01323 0.01572 = 0.02052 0.00117 0.00116 0.00099 C50 1 0.626721 0.670696 0.683587 11.00000 0.01162 0.01787 = 0.01482 0.00646 0.00071 0.00344 C51 1 0.643303 0.700263 0.715196 11.00000 0.01070 0.02568 = 0.01237 0.00384 -0.00113 0.00206 C52 1 0.625842 0.623945 0.738638 11.00000 0.02094 0.03070 = 0.01407 0.00490 -0.00175 0.00494 AFIX 43 H52 2 0.635521 0.641855 0.760257 11.00000 -1.20000 AFIX 0 C53 1 0.594699 0.523032 0.730489 11.00000 0.01829 0.02790 = 0.02647 0.01262 0.00883 0.01249 AFIX 43 H53 2 0.583685 0.471741 0.746507 11.00000 -1.20000 AFIX 0 C54 1 0.579513 0.496588 0.698948 11.00000 0.01796 0.01523 = 0.03381 0.00339 0.00359 -0.00175 AFIX 43 H54 2 0.558085 0.427282 0.693589 11.00000 -1.20000 AFIX 0 C55 1 0.699032 0.723882 0.648878 11.00000 0.02577 0.02781 = 0.02176 -0.00934 0.00587 -0.01135 AFIX 137 H55A 2 0.731399 0.736315 0.665759 11.00000 -1.50000 H55B 2 0.705497 0.775221 0.631144 11.00000 -1.50000 H55C 2 0.699970 0.643542 0.641795 11.00000 -1.50000 AFIX 0 C56 1 0.677708 0.810204 0.723901 11.00000 0.01588 0.02488 = 0.01244 -0.00039 -0.00527 -0.00087 AFIX 23 H56A 2 0.714011 0.814991 0.711567 11.00000 -1.20000 H56B 2 0.692267 0.807259 0.746524 11.00000 -1.20000 AFIX 0 C57 1 0.374231 -0.083748 0.681530 11.00000 0.01512 0.02254 = 0.00594 -0.00210 -0.00109 0.00016 C58 1 0.433796 -0.067441 0.672360 11.00000 0.00981 0.02149 = 0.01099 -0.00137 -0.00474 0.00040 AFIX 43 H58 2 0.442330 -0.004424 0.659132 11.00000 -1.20000 AFIX 0 C59 1 0.479959 -0.142987 0.682567 11.00000 0.00999 0.02263 = 0.01977 -0.00552 0.00027 -0.00106 AFIX 43 H59 2 0.519917 -0.132916 0.675934 11.00000 -1.20000 AFIX 0 C60 1 0.467853 -0.233695 0.702545 11.00000 0.01328 0.02183 = 0.01827 -0.00088 -0.00681 0.00750 AFIX 43 H60 2 0.499726 -0.284633 0.709920 11.00000 -1.20000 AFIX 0 C61 1 0.408008 -0.250033 0.711876 11.00000 0.02481 0.01987 = 0.02192 0.00673 -0.00018 0.00126 AFIX 43 H61 2 0.399560 -0.311604 0.725607 11.00000 -1.20000 AFIX 0 C62 1 0.362304 -0.176274 0.700939 11.00000 0.01199 0.02457 = 0.02034 0.00326 0.00172 0.00185 AFIX 43 H62 2 0.321893 -0.188554 0.706704 11.00000 -1.20000 AFIX 0 C63 1 0.295645 -0.027551 0.626298 11.00000 0.00580 0.02001 = 0.01336 -0.00125 0.00153 0.00060 C64 1 0.278721 -0.142401 0.619767 11.00000 0.01545 0.02066 = 0.02303 0.00108 -0.00216 0.00357 AFIX 43 H64 2 0.277196 -0.196050 0.636568 11.00000 -1.20000 AFIX 0 C65 1 0.264255 -0.177868 0.589010 11.00000 0.02162 0.02086 = 0.02857 -0.00729 -0.00528 0.00181 AFIX 43 H65 2 0.252107 -0.255323 0.584813 11.00000 -1.20000 AFIX 0 C66 1 0.267458 -0.100326 0.564191 11.00000 0.01973 0.03249 = 0.01732 -0.00821 -0.00456 0.00413 AFIX 43 H66 2 0.258606 -0.125486 0.543063 11.00000 -1.20000 AFIX 0 C67 1 0.283503 0.013202 0.570270 11.00000 0.01412 0.03678 = 0.01535 0.00319 0.00170 0.00111 AFIX 43 H67 2 0.285069 0.066649 0.553425 11.00000 -1.20000 AFIX 0 C68 1 0.297314 0.048430 0.601228 11.00000 0.00927 0.02402 = 0.01429 -0.00040 0.00064 -0.00066 AFIX 43 H68 2 0.308180 0.126592 0.605323 11.00000 -1.20000 AFIX 0 C69 1 0.139359 0.497950 0.512790 11.00000 0.01965 0.03137 = 0.00343 0.00753 0.00341 0.00541 C70 1 0.103094 0.486948 0.484584 11.00000 0.03881 0.02254 = 0.02343 0.00584 -0.00445 0.01029 AFIX 43 H70 2 0.082507 0.416335 0.479759 11.00000 -1.20000 AFIX 0 C71 1 0.096706 0.578219 0.463418 11.00000 0.04505 0.03999 = 0.01824 0.00910 -0.00250 0.01428 AFIX 43 H71 2 0.072403 0.569697 0.444060 11.00000 -1.20000 AFIX 0 C72 1 0.125676 0.680631 0.470633 11.00000 0.02511 0.03915 = 0.02511 0.02026 0.00288 0.00631 AFIX 43 H72 2 0.121571 0.743298 0.456235 11.00000 -1.20000 AFIX 0 C73 1 0.160584 0.692607 0.498636 11.00000 0.03738 0.03772 = 0.04744 0.02027 -0.01071 -0.01025 AFIX 43 H73 2 0.179862 0.764208 0.503809 11.00000 -1.20000 AFIX 0 C74 1 0.167865 0.600731 0.519423 11.00000 0.03681 0.04889 = 0.03170 0.02416 -0.01677 -0.01790 AFIX 43 H74 2 0.192986 0.609352 0.538516 11.00000 -1.20000 AFIX 0 C75 1 0.220511 0.391610 0.561528 11.00000 0.01347 0.02280 = 0.01252 0.01183 -0.00156 -0.00108 C76 1 0.231126 0.467302 0.586534 11.00000 0.02217 0.02071 = 0.01643 0.00848 0.00209 0.00041 AFIX 43 H76 2 0.198409 0.511448 0.593586 11.00000 -1.20000 AFIX 0 C77 1 0.289554 0.478873 0.601355 11.00000 0.02714 0.02521 = 0.01895 0.00480 -0.00068 -0.00928 AFIX 43 H77 2 0.296753 0.530744 0.618537 11.00000 -1.20000 AFIX 0 C78 1 0.337086 0.414834 0.591050 11.00000 0.01529 0.02984 = 0.02478 0.01098 -0.00613 0.00248 AFIX 43 H78 2 0.376960 0.422821 0.601226 11.00000 -1.20000 AFIX 0 C79 1 0.327119 0.338927 0.565963 11.00000 0.01571 0.03331 = 0.02432 0.00539 0.00599 0.00758 AFIX 43 H79 2 0.360035 0.295310 0.558921 11.00000 -1.20000 AFIX 0 C80 1 0.269063 0.327120 0.551281 11.00000 0.01749 0.02615 = 0.01817 0.00396 0.00010 0.00141 AFIX 43 H80 2 0.262044 0.274986 0.534145 11.00000 -1.20000 AFIX 0 C81 1 0.249696 -0.017348 0.687943 11.00000 0.01337 0.01591 = 0.01549 0.00482 0.00129 0.00132 AFIX 23 H81A 2 0.238408 -0.099393 0.684745 11.00000 -1.20000 H81B 2 0.259475 -0.004262 0.710791 11.00000 -1.20000 AFIX 0 C82 1 0.149179 0.037530 0.693927 11.00000 0.01109 0.01983 = 0.01340 0.00813 0.00005 0.00518 C83 1 0.108345 -0.052462 0.686016 11.00000 0.00701 0.01874 = 0.01897 0.01021 -0.00076 0.00376 C84 1 0.062059 -0.074348 0.706123 11.00000 0.01009 0.01932 = 0.02082 0.00827 0.00220 0.00188 AFIX 43 H84 2 0.034768 -0.136871 0.701705 11.00000 -1.20000 AFIX 0 C85 1 0.055727 -0.006641 0.732062 11.00000 0.01044 0.02722 = 0.01785 0.01476 0.00335 0.00530 AFIX 43 H85 2 0.025052 -0.024622 0.745826 11.00000 -1.20000 AFIX 0 C86 1 0.093317 0.087485 0.738509 11.00000 0.01679 0.02901 = 0.00787 0.00540 -0.00223 0.00299 AFIX 43 H86 2 0.087227 0.135635 0.756058 11.00000 -1.20000 AFIX 0 C87 1 0.140312 0.111681 0.719155 11.00000 0.01126 0.02058 = 0.00698 0.00468 -0.00737 0.00129 C88 1 0.178695 0.219860 0.725722 11.00000 0.01302 0.02768 = 0.01414 -0.00032 -0.00406 -0.00303 AFIX 23 H88A 2 0.192885 0.222254 0.748399 11.00000 -1.20000 H88B 2 0.215193 0.216277 0.713506 11.00000 -1.20000 AFIX 0 C89 1 0.143193 0.329633 0.717043 11.00000 0.01639 0.02068 = 0.01585 -0.00176 0.00014 -0.00711 C90 1 0.126442 0.357545 0.686016 11.00000 0.01004 0.01338 = 0.01375 -0.00223 0.00241 -0.00252 C91 1 0.093721 0.458699 0.677118 11.00000 0.01491 0.01594 = 0.02218 0.00093 0.00415 -0.00208 C92 1 0.077907 0.532189 0.701284 11.00000 0.01900 0.01871 = 0.02572 -0.00159 0.00649 -0.00032 AFIX 43 H92 2 0.055950 0.601166 0.696216 11.00000 -1.20000 AFIX 0 C93 1 0.094014 0.505026 0.732386 11.00000 0.02268 0.02600 = 0.02341 -0.00939 0.00733 -0.00620 AFIX 43 H93 2 0.083130 0.556135 0.748474 11.00000 -1.20000 AFIX 0 C94 1 0.125764 0.404748 0.740750 11.00000 0.01844 0.02359 = 0.01387 -0.00724 0.00127 -0.00578 AFIX 43 H94 2 0.135686 0.386876 0.762351 11.00000 -1.20000 AFIX 0 C95 1 0.197648 0.305417 0.650637 11.00000 0.01360 0.04179 = 0.01821 0.00791 0.00052 0.00862 AFIX 137 H95A 2 0.199612 0.386796 0.644599 11.00000 -1.50000 H95B 2 0.202744 0.256860 0.632169 11.00000 -1.50000 H95C 2 0.230294 0.288616 0.667063 11.00000 -1.50000 AFIX 0 C96 1 0.076592 0.485971 0.642733 11.00000 0.01666 0.01546 = 0.02102 0.00428 0.00418 0.00398 AFIX 23 H96A 2 0.112954 0.475783 0.630663 11.00000 -1.20000 H96B 2 0.063822 0.567693 0.640808 11.00000 -1.20000 AFIX 0 C97 1 0.025344 0.409965 0.628490 11.00000 0.01812 0.01473 = 0.01275 0.00837 -0.00084 0.00186 C98 1 -0.032749 0.420228 0.639642 11.00000 0.01512 0.01883 = 0.01649 0.00512 0.00237 0.01041 AFIX 43 H98 2 -0.040220 0.478388 0.654589 11.00000 -1.20000 AFIX 0 C99 1 -0.079446 0.345937 0.628981 11.00000 0.01111 0.02421 = 0.01600 0.00856 0.00409 0.00632 AFIX 43 H99 2 -0.119303 0.356029 0.635745 11.00000 -1.20000 AFIX 0 C100 1 -0.068172 0.258268 0.608765 11.00000 0.00707 0.02680 = 0.01555 0.00633 -0.00136 0.00134 AFIX 43 H100 2 -0.099763 0.204713 0.602862 11.00000 -1.20000 AFIX 0 C101 1 -0.011466 0.245503 0.596597 11.00000 0.01341 0.01910 = 0.00887 0.01000 -0.00259 0.00353 C102 1 0.033897 0.326153 0.605749 11.00000 0.00753 0.02012 = 0.01211 0.01007 0.00332 0.00602 C103 1 0.088073 0.408914 0.566799 11.00000 0.01913 0.02352 = 0.01087 0.01258 0.00299 0.00271 AFIX 23 H10A 2 0.095976 0.485967 0.576276 11.00000 -1.20000 H10B 2 0.047304 0.410307 0.555060 11.00000 -1.20000 AFIX 0 C104 1 0.000206 0.143334 0.575486 11.00000 0.00675 0.02955 = 0.00826 0.00239 -0.00360 -0.00171 AFIX 23 H10C 2 0.039613 0.154075 0.566061 11.00000 -1.20000 H10D 2 -0.032515 0.138877 0.558121 11.00000 -1.20000 AFIX 0 C105 1 0.001911 0.031641 0.594354 11.00000 0.01489 0.01781 = 0.01153 -0.00317 0.00034 0.00222 C106 1 -0.047169 -0.043222 0.592400 11.00000 0.00983 0.02653 = 0.01382 -0.00615 0.00025 -0.00083 AFIX 43 H106 2 -0.081876 -0.026859 0.578331 11.00000 -1.20000 AFIX 0 C107 1 -0.046224 -0.142989 0.610965 11.00000 0.01070 0.02121 = 0.02369 -0.00580 0.00087 -0.00396 AFIX 43 H107 2 -0.080493 -0.193238 0.609711 11.00000 -1.20000 AFIX 0 C108 1 0.004214 -0.168362 0.631007 11.00000 0.01382 0.01247 = 0.02052 -0.00153 0.00227 -0.00062 AFIX 43 H108 2 0.004387 -0.236101 0.643573 11.00000 -1.20000 AFIX 0 C109 1 0.055386 -0.095724 0.633167 11.00000 0.01008 0.02084 = 0.00962 -0.00487 -0.00309 0.00201 C110 1 0.053117 0.004114 0.614570 11.00000 0.00873 0.01801 = 0.01385 -0.00322 0.00361 -0.00228 C111 1 0.144817 0.057342 0.594412 11.00000 0.01273 0.03571 = 0.02721 0.00971 0.00697 -0.00179 AFIX 137 H11A 2 0.168123 -0.012380 0.600418 11.00000 -1.50000 H11B 2 0.172797 0.122920 0.593632 11.00000 -1.50000 H11C 2 0.123094 0.046204 0.573601 11.00000 -1.50000 AFIX 0 C112 1 0.111335 -0.121495 0.655668 11.00000 0.01372 0.01458 = 0.02178 0.00344 0.00152 0.00198 AFIX 23 H11D 2 0.112867 -0.204908 0.660608 11.00000 -1.20000 H11E 2 0.148894 -0.100993 0.645508 11.00000 -1.20000 AFIX 0 O1 3 0.698182 0.976071 0.674815 11.00000 0.00729 0.02035 = 0.01727 -0.00908 0.00021 -0.00338 O2 3 0.599910 0.949788 0.616428 11.00000 0.00982 0.02109 = 0.01964 0.00238 0.00044 0.00059 O3 3 0.591384 0.710921 0.590011 11.00000 0.00958 0.02664 = 0.01146 -0.00489 0.00469 -0.00109 O4 3 0.641475 0.747860 0.660363 11.00000 0.01781 0.02302 = 0.01244 0.00473 0.00095 -0.00543 O5 3 0.199775 0.055235 0.676568 11.00000 0.00826 0.02192 = 0.01273 0.00615 0.00311 0.00339 O6 3 0.140291 0.282271 0.662309 11.00000 0.01824 0.01846 = 0.01313 -0.00127 0.00078 0.00352 O7 3 0.089166 0.322669 0.591364 11.00000 0.01284 0.01999 = 0.01119 0.00789 0.00508 0.00228 O8 3 0.101468 0.079750 0.617262 11.00000 0.00560 0.02262 = 0.01572 0.00550 -0.00296 -0.00249 P1 4 0.814888 1.013197 0.665660 11.00000 0.00652 0.01719 = 0.01386 -0.00281 0.00018 0.00071 P2 4 0.649912 0.663240 0.537815 11.00000 0.01162 0.03635 = 0.01277 -0.00339 0.00139 -0.00032 P3 4 0.316264 0.017117 0.666227 11.00000 0.00551 0.01368 = 0.01348 0.00238 -0.00091 0.00063 P4 4 0.146577 0.375325 0.539771 11.00000 0.01313 0.02435 = 0.00985 0.00640 0.00140 0.00117 CL1 5 0.881961 0.646592 0.676024 11.00000 0.04263 0.01990 = 0.02016 0.00045 0.00251 0.01348 CL2 5 0.628860 1.016748 0.494384 11.00000 0.06769 0.05728 = 0.02573 0.01900 0.01692 0.02877 CL3 5 0.385688 0.382595 0.677355 11.00000 0.04490 0.02140 = 0.02128 -0.00085 0.00279 -0.01271 CL4 5 0.125564 0.025432 0.493737 11.00000 0.05349 0.03526 = 0.03164 -0.01047 0.01186 -0.00594 AU1 6 0.846850 0.831078 0.669838 11.00000 0.01341 0.01560 = 0.01307 -0.00271 -0.00026 0.00277 AU2 6 0.638656 0.836697 0.515724 11.00000 0.02262 0.04585 = 0.01247 0.00523 0.00411 0.01048 AU3 6 0.348804 0.198731 0.671161 11.00000 0.01383 0.01580 = 0.01217 0.00121 0.00004 -0.00242 AU4 6 0.134701 0.203227 0.516698 11.00000 0.02047 0.02802 = 0.01309 0.00152 0.00369 -0.00148 HKLF 4 REM katz32a_0m in P2(1)/c REM R1 = 0.0400 for 16242 Fo > 4sig(Fo) and 0.0497 for all 19693 data REM 1193 parameters refined using 6 restraints END WGHT 0.0443 72.8775 REM Highest difference peak 2.387, deepest hole -1.053, 1-sigma level 0.155 Q1 1 0.2221 -0.3621 0.6648 11.00000 0.05 2.39 Q2 1 0.7213 1.3934 0.6650 11.00000 0.05 2.17 Q3 1 0.6293 0.7445 0.5129 11.00000 0.05 2.16 Q4 1 0.1364 0.1201 0.5218 11.00000 0.05 1.91 Q5 1 0.3465 0.1269 0.6822 11.00000 0.05 1.60 Q6 1 0.6016 0.3009 0.5709 11.00000 0.05 1.52 Q7 1 0.8477 0.7733 0.6851 11.00000 0.05 1.48 Q8 1 0.3489 0.1433 0.6559 11.00000 0.05 1.39 Q9 1 0.3489 0.2566 0.6716 11.00000 0.05 1.36 Q10 1 0.8492 0.7599 0.6575 11.00000 0.05 1.33 Q11 1 0.2421 0.5960 0.6854 11.00000 0.05 1.27 Q12 1 0.8488 0.8894 0.6718 11.00000 0.05 1.25 Q13 1 0.7391 1.3567 0.7320 11.00000 0.05 1.23 Q14 1 0.7680 1.4823 0.7116 11.00000 0.05 1.20 Q15 1 0.6212 0.3417 0.5847 11.00000 0.05 1.17 Q16 1 0.1191 0.7176 0.5851 11.00000 0.05 1.14 Q17 1 0.2678 -0.4488 0.7133 11.00000 0.05 1.11 Q18 1 0.1716 0.1976 0.5189 11.00000 0.05 1.07 Q19 1 0.6720 0.8225 0.5153 11.00000 0.05 1.06 Q20 1 0.8122 0.8169 0.6719 11.00000 0.05 1.02 ; _shelx_res_checksum 11674 _database_code_depnum_ccdc_archive 'CCDC 952001'