#------------------------------------------------------------------------------ #$Date: 2020-02-05 04:13:59 +0200 (Wed, 05 Feb 2020) $ #$Revision: 247875 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557234.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557234 loop_ _publ_author_name 'Navarro, Miquel' 'Toledo, Alberto' 'Ladeira, Sonia' 'Sosa Carrizo, E. Daiann' 'Miqueu, Karinne' 'Bourissou, Didier' _publ_section_title ; Versatility and Adaptative Behaviour of the P^N Chelating Ligand MeDalphos within Gold(I) pi Complexes: ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C9SC06398F _journal_year 2020 _chemical_formula_moiety '2(C30 H44 Au N P), 2(F6 Sb), C H2 Cl2' _chemical_formula_sum 'C61 H90 Au2 Cl2 F12 N2 P2 Sb2' _chemical_formula_weight 1849.65 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_update_record ; 2019-11-25 deposited with the CCDC. 2020-01-31 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.354(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.4398(8) _cell_length_b 18.5854(15) _cell_length_c 16.9617(14) _cell_measurement_reflns_used 9594 _cell_measurement_temperature 193(2) _cell_measurement_theta_max 40.08 _cell_measurement_theta_min 2.94 _cell_volume 3281.5(5) _computing_cell_refinement 'APEX2 and SAINT' _computing_data_collection APEX2 _computing_data_reduction SAINT _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 193(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator triumph _diffrn_radiation_source 'fine focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0361 _diffrn_reflns_av_unetI/netI 0.0182 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 124551 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 33.727 _diffrn_reflns_theta_min 2.938 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 5.475 _exptl_absorpt_correction_T_max 0.7481 _exptl_absorpt_correction_T_min 0.5420 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker-AXS)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.872 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1804 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.18 _refine_diff_density_max 1.487 _refine_diff_density_min -1.691 _refine_diff_density_rms 0.123 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 540 _refine_ls_number_reflns 13100 _refine_ls_number_restraints 578 _refine_ls_restrained_S_all 1.056 _refine_ls_R_factor_all 0.0338 _refine_ls_R_factor_gt 0.0257 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+4.2814P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0681 _refine_ls_wR_factor_ref 0.0718 _reflns_Friedel_coverage 0 _reflns_number_gt 11284 _reflns_number_total 13100 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc06398f2.cif _cod_data_source_block ATP081 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557234 _shelx_res_file ; TITL ATP0811_a.res in P2(1)/n shelx.res created by SHELXL-2018/3 at 14:09:01 on 10-Oct-2019 CELL 0.71073 10.4398 18.5854 16.9617 90.000 94.354 90.000 ZERR 2.00 0.0008 0.0015 0.0014 0.000 0.003 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H AU F N P SB CL UNIT 122 180 4 24 4 4 4 4 MERG 2 OMIT -2 3 1 OMIT 0 7 1 OMIT 2 0 2 OMIT 0 5 1 OMIT 2 3 1 SHEL 40 0.64 DELU SB1 > F6' SIMU 0.01 SB1 > F6' DELU C20 > C28' SIMU 0.01 C20 > C28' EADP CL1 C31 CL2 SADI C30 H30B C29 H29B FMAP 2 PLAN 20 SIZE 0.180 0.200 0.300 ACTA BOND $H L.S. 4 TEMP -80.15 WGHT 0.038900 4.281400 FVAR 0.08015 0.68327 0.49987 C1 1 0.704040 0.597858 0.222964 11.00000 0.02351 0.01516 = 0.01837 -0.00196 0.00112 0.00071 C2 1 0.830132 0.620252 0.216016 11.00000 0.02910 0.02325 = 0.02016 -0.00020 0.00639 -0.00540 AFIX 43 H2 2 0.888577 0.621519 0.261740 11.00000 -1.20000 AFIX 0 C3 1 0.871984 0.640766 0.143446 11.00000 0.03912 0.03493 = 0.02596 0.00059 0.01305 -0.01154 AFIX 43 H3 2 0.958138 0.655986 0.139525 11.00000 -1.20000 AFIX 0 C4 1 0.786573 0.638729 0.077046 11.00000 0.05219 0.04554 = 0.01968 0.00551 0.01295 -0.00872 AFIX 43 H4 2 0.814736 0.652016 0.027115 11.00000 -1.20000 AFIX 0 C5 1 0.660636 0.617555 0.082581 11.00000 0.04338 0.04317 = 0.01457 0.00458 0.00325 -0.00420 AFIX 43 H5 2 0.602779 0.616843 0.036570 11.00000 -1.20000 AFIX 0 C6 1 0.617781 0.597138 0.155628 11.00000 0.02934 0.02290 = 0.01384 0.00114 0.00295 0.00224 C7 1 0.398505 0.638917 0.136517 11.00000 0.03955 0.05496 = 0.03236 0.01859 -0.00001 0.01722 AFIX 137 H7A 2 0.420771 0.679594 0.171688 11.00000 -1.50000 H7B 2 0.308680 0.625362 0.141185 11.00000 -1.50000 H7C 2 0.410252 0.652752 0.081781 11.00000 -1.50000 AFIX 0 C8 1 0.449735 0.514483 0.107235 11.00000 0.04667 0.05743 = 0.02976 -0.02025 0.00222 -0.01460 AFIX 137 H8A 2 0.457694 0.528017 0.051979 11.00000 -1.50000 H8B 2 0.361204 0.499541 0.113967 11.00000 -1.50000 H8C 2 0.508328 0.474567 0.121474 11.00000 -1.50000 AFIX 0 C9 1 0.668302 0.641867 0.389710 11.00000 0.01662 0.01767 = 0.01368 -0.00045 -0.00006 -0.00052 C10 1 0.595513 0.706218 0.350495 11.00000 0.03390 0.02100 = 0.02113 -0.00348 -0.00717 0.00686 AFIX 23 H10A 2 0.636588 0.720626 0.302195 11.00000 -1.20000 H10B 2 0.505655 0.692180 0.334942 11.00000 -1.20000 AFIX 0 C11 1 0.597047 0.769928 0.408498 11.00000 0.03929 0.02424 = 0.03221 -0.00912 -0.00953 0.01213 AFIX 13 H11 2 0.549618 0.811368 0.382473 11.00000 -1.20000 AFIX 0 C12 1 0.602948 0.621010 0.464554 11.00000 0.06297 0.03284 = 0.01657 -0.00412 0.01391 -0.02153 AFIX 23 H12A 2 0.513238 0.606131 0.449891 11.00000 -1.20000 H12B 2 0.648697 0.579685 0.490524 11.00000 -1.20000 AFIX 0 C13 1 0.806489 0.729396 0.471886 11.00000 0.01963 0.03765 = 0.03446 -0.01886 -0.00293 -0.00265 AFIX 13 H13 2 0.897057 0.744115 0.487356 11.00000 -1.20000 AFIX 0 C14 1 0.741528 0.706370 0.545700 11.00000 0.05381 0.03637 = 0.01936 -0.00738 -0.00910 0.00064 AFIX 23 H14A 2 0.788756 0.665421 0.571430 11.00000 -1.20000 H14B 2 0.742672 0.746720 0.583851 11.00000 -1.20000 AFIX 0 C15 1 0.603648 0.684396 0.522218 11.00000 0.05584 0.04391 = 0.02076 -0.01274 0.01754 -0.02158 AFIX 13 H15 2 0.560384 0.669971 0.570406 11.00000 -1.20000 AFIX 0 C16 1 0.531780 0.748091 0.481882 11.00000 0.02222 0.05876 = 0.04904 -0.03412 0.00651 0.00179 AFIX 23 H16A 2 0.441567 0.734315 0.467012 11.00000 -1.20000 H16B 2 0.531457 0.789220 0.518957 11.00000 -1.20000 AFIX 0 C17 1 0.806664 0.665944 0.413314 11.00000 0.01647 0.04164 = 0.04153 -0.02362 -0.00401 0.00264 AFIX 23 H17A 2 0.848863 0.680794 0.365575 11.00000 -1.20000 H17B 2 0.855912 0.625267 0.438124 11.00000 -1.20000 AFIX 0 C18 1 0.734548 0.792438 0.431884 11.00000 0.04650 0.02491 = 0.02847 -0.00848 0.00541 -0.01113 AFIX 23 H18A 2 0.735161 0.833898 0.468556 11.00000 -1.20000 H18B 2 0.777290 0.807257 0.384334 11.00000 -1.20000 AFIX 0 SAME P1 C19 C20' > C28' P1 6 0.648321 0.566273 0.317244 11.00000 0.01588 0.01586 = 0.01173 0.00105 0.00009 -0.00054 C19 1 0.742734 0.482968 0.343244 11.00000 0.01784 0.01626 = 0.01921 0.00143 -0.00031 0.00011 PART 1 C20 1 0.722068 0.327305 0.375512 31.00000 0.03314 0.01980 = 0.05153 0.00817 0.00176 0.00096 AFIX 23 H20A 2 0.627733 0.320546 0.370854 31.00000 -1.20000 H20B 2 0.762670 0.280181 0.388343 31.00000 -1.20000 AFIX 0 C21 1 0.949965 0.417642 0.370440 31.00000 0.01874 0.02481 = 0.05609 0.00654 0.00419 0.00653 AFIX 13 H21 2 1.045486 0.423324 0.375602 31.00000 -1.20000 AFIX 0 C22 1 0.911354 0.364552 0.302564 31.00000 0.03610 0.03284 = 0.05428 -0.00139 0.01233 0.01361 AFIX 23 H22A 2 0.939462 0.383428 0.252095 31.00000 -1.20000 H22B 2 0.953624 0.317500 0.313241 31.00000 -1.20000 AFIX 0 C23 1 0.766595 0.355268 0.296416 31.00000 0.03752 0.02256 = 0.04026 -0.00857 -0.00138 0.00845 AFIX 13 H23 2 0.741469 0.319861 0.253615 31.00000 -1.20000 AFIX 0 C24 1 0.886714 0.490785 0.350090 31.00000 0.01808 0.02235 = 0.05754 0.00558 0.00710 0.00220 AFIX 23 H24A 2 0.912674 0.526177 0.391911 31.00000 -1.20000 H24B 2 0.915899 0.508717 0.299494 31.00000 -1.20000 AFIX 0 C25 1 0.758357 0.379852 0.440001 31.00000 0.03578 0.02122 = 0.03520 0.01168 -0.00044 0.00151 AFIX 13 H25 2 0.730073 0.361222 0.491194 31.00000 -1.20000 AFIX 0 C26 1 0.694821 0.453223 0.421344 31.00000 0.03179 0.02125 = 0.02592 0.00762 0.00438 0.00145 AFIX 23 H26A 2 0.717143 0.487291 0.465113 31.00000 -1.20000 H26B 2 0.600242 0.447726 0.415804 31.00000 -1.20000 AFIX 0 C27 1 0.700453 0.427645 0.276779 31.00000 0.03765 0.02130 = 0.02791 -0.00723 -0.00547 0.00824 AFIX 23 H27A 2 0.605995 0.421539 0.273516 31.00000 -1.20000 H27B 2 0.725193 0.445422 0.225051 31.00000 -1.20000 AFIX 0 C28 1 0.905235 0.389574 0.446733 31.00000 0.02925 0.02939 = 0.04777 0.00616 -0.01307 0.00542 AFIX 23 H28A 2 0.930186 0.423708 0.490010 31.00000 -1.20000 H28B 2 0.947178 0.342831 0.459685 31.00000 -1.20000 AFIX 0 PART 2 C20' 1 0.747571 0.323958 0.342903 -31.00000 0.04098 0.01898 = 0.06073 0.00425 -0.01310 -0.00251 AFIX 23 H20C 2 0.659242 0.314833 0.319590 -31.00000 -1.20000 H20D 2 0.789912 0.276941 0.353679 -31.00000 -1.20000 AFIX 0 C21' 1 0.951551 0.423237 0.397797 -31.00000 0.02123 0.02703 = 0.03483 -0.00125 -0.00047 0.00563 AFIX 13 H21' 2 1.040642 0.432575 0.421494 -31.00000 -1.20000 AFIX 0 C22' 1 0.958564 0.381348 0.320174 -31.00000 0.03504 0.02912 = 0.04511 -0.00183 0.00541 0.01092 AFIX 23 H22C 2 1.007677 0.409417 0.283070 -31.00000 -1.20000 H22D 2 1.003379 0.335005 0.330733 -31.00000 -1.20000 AFIX 0 C23' 1 0.823629 0.367572 0.283591 -31.00000 0.04774 0.02116 = 0.04147 -0.00885 -0.00584 0.00723 AFIX 13 H23' 2 0.827764 0.339653 0.233450 -31.00000 -1.20000 AFIX 0 C24' 1 0.883699 0.495579 0.379469 -31.00000 0.01577 0.02162 = 0.02956 0.00084 0.00091 -0.00022 AFIX 23 H24C 2 0.932147 0.523242 0.341685 -31.00000 -1.20000 H24D 2 0.882034 0.524088 0.428684 -31.00000 -1.20000 AFIX 0 C25' 1 0.742379 0.365341 0.419071 -31.00000 0.02730 0.02600 = 0.05014 0.01762 -0.00078 -0.00156 AFIX 13 H25' 2 0.694246 0.336666 0.457021 -31.00000 -1.20000 AFIX 0 C26' 1 0.673256 0.437533 0.402276 -31.00000 0.01944 0.02801 = 0.04519 0.01782 0.00884 0.00201 AFIX 23 H26C 2 0.584027 0.428285 0.380636 -31.00000 -1.20000 H26D 2 0.669538 0.464567 0.452342 -31.00000 -1.20000 AFIX 0 C27' 1 0.752650 0.439225 0.266202 -31.00000 0.04667 0.01938 = 0.02833 -0.00631 -0.01109 0.00534 AFIX 23 H27C 2 0.665351 0.429331 0.241662 -31.00000 -1.20000 H27D 2 0.799397 0.467782 0.228330 -31.00000 -1.20000 AFIX 0 C28' 1 0.878854 0.379938 0.455463 -31.00000 0.02810 0.03131 = 0.03811 0.01579 0.00062 0.00598 AFIX 23 H28C 2 0.875113 0.406947 0.505544 -31.00000 -1.20000 H28D 2 0.923683 0.333815 0.467333 -31.00000 -1.20000 AFIX 0 PART 0 C29 1 0.227392 0.523414 0.277615 11.00000 0.01773 0.06098 = 0.04037 0.00653 -0.00047 -0.00842 C30 1 0.278620 0.512621 0.354532 11.00000 0.03002 0.07051 = 0.03401 0.00846 0.00725 -0.01407 AU1 3 0.430302 0.544382 0.283772 11.00000 0.01744 0.02351 = 0.01765 0.00035 -0.00109 -0.00132 PART 1 SAME SB1' > F6' SB1 7 0.333556 0.294533 0.182972 21.00000 0.02906 0.03937 = 0.03452 -0.00601 -0.00640 0.00268 F1 4 0.463083 0.332292 0.126424 21.00000 0.09448 0.12673 = 0.14987 0.00388 0.07919 -0.00616 F2 4 0.368580 0.358490 0.266711 21.00000 0.10310 0.09430 = 0.06857 -0.04290 0.00025 -0.01176 F3 4 0.199922 0.259658 0.237529 21.00000 0.09975 0.12400 = 0.10781 0.03134 0.03198 -0.04279 F4 4 0.290551 0.232508 0.101009 21.00000 0.13840 0.11164 = 0.08848 -0.06229 -0.03135 0.01431 F5 4 0.221596 0.362442 0.133813 21.00000 0.08255 0.09770 = 0.08629 0.01665 -0.01102 0.04458 F6 4 0.448072 0.229628 0.229049 21.00000 0.12226 0.09636 = 0.13076 0.01101 -0.04539 0.05857 PART 2 SB1' 7 0.337359 0.283283 0.196852 -21.00000 0.03180 0.04894 = 0.03028 -0.00220 -0.00371 -0.00228 F1' 4 0.502077 0.279536 0.172041 -21.00000 0.05995 0.14620 = 0.12347 -0.01340 0.04604 0.00843 F2' 4 0.283316 0.346673 0.114558 -21.00000 0.13096 0.10174 = 0.06791 0.03768 -0.01152 0.01116 F3' 4 0.168635 0.288390 0.225123 -21.00000 0.04193 0.10028 = 0.11217 -0.00703 0.00985 -0.00265 F4' 4 0.374352 0.220855 0.278563 -21.00000 0.10773 0.09210 = 0.06932 0.02943 -0.00930 0.02159 F5' 4 0.284774 0.205773 0.133803 -21.00000 0.14206 0.06845 = 0.07605 -0.03526 -0.01515 -0.00503 F6' 4 0.390490 0.364043 0.254541 -21.00000 0.07454 0.06647 = 0.08326 -0.02766 -0.01400 -0.01841 PART 0 N1 5 0.482959 0.576942 0.159059 11.00000 0.02705 0.03003 = 0.01385 -0.00048 -0.00261 0.00242 PART -1 SAME CL2 < CL1 CL1 8 0.603484 0.957116 0.525856 10.50000 0.07308 0.07717 = 0.40617 0.03164 -0.06861 -0.00242 C31 1 0.498248 0.973591 0.440933 10.50000 0.07308 0.07717 = 0.40617 0.03164 -0.06861 -0.00242 AFIX 23 H31A 2 0.545838 0.996092 0.399046 10.50000 -1.20000 H31B 2 0.460854 0.927752 0.420283 10.50000 -1.20000 AFIX 0 CL2 8 0.380288 1.029244 0.466785 10.50000 0.07308 0.07717 = 0.40617 0.03164 -0.06861 -0.00242 PART 0 H29A 2 0.179129 0.563525 0.264157 11.00000 0.04942 H29B 2 0.215849 0.477409 0.245433 11.00000 0.03121 H30A 2 0.265242 0.544861 0.396408 11.00000 0.04026 H30B 2 0.293685 0.467006 0.387456 11.00000 0.11254 HKLF 4 REM ATP0811_a.res in P2(1)/n REM wR2 = 0.0718, GooF = S = 1.028, Restrained GooF = 1.056 for all data REM R1 = 0.0257 for 11284 Fo > 4sig(Fo) and 0.0338 for all 13100 data REM 540 parameters refined using 578 restraints END WGHT 0.0389 4.2801 REM Highest difference peak 1.487, deepest hole -1.691, 1-sigma level 0.123 Q1 1 0.4384 0.9752 0.4197 11.00000 0.05 1.49 Q2 1 0.5627 0.9668 0.4019 11.00000 0.05 1.16 Q3 1 0.7382 0.6046 0.1970 11.00000 0.05 1.15 Q4 1 0.7089 0.6033 0.1863 11.00000 0.05 1.12 Q5 1 0.5820 0.9622 0.4366 11.00000 0.05 1.01 Q6 1 0.4826 0.5417 0.2566 11.00000 0.05 0.96 Q7 1 0.4210 0.5840 0.2813 11.00000 0.05 0.93 Q8 1 0.4359 0.5051 0.2834 11.00000 0.05 0.87 Q9 1 0.4479 0.5134 0.3143 11.00000 0.05 0.85 Q10 1 0.3248 0.2533 0.1808 11.00000 0.05 0.76 Q11 1 0.3954 0.2868 0.1838 11.00000 0.05 0.74 Q12 1 0.3607 0.5423 0.2799 11.00000 0.05 0.74 Q13 1 0.6844 0.5857 0.2164 11.00000 0.05 0.59 Q14 1 0.3743 0.1898 0.1436 11.00000 0.05 0.54 Q15 1 0.4923 0.3154 0.1666 11.00000 0.05 0.53 Q16 1 0.3744 0.3402 0.1063 11.00000 0.05 0.51 Q17 1 0.5757 0.5580 0.3154 11.00000 0.05 0.45 Q18 1 0.8169 0.3835 0.4390 11.00000 0.05 0.44 Q19 1 0.4426 0.2604 0.2838 11.00000 0.05 0.43 Q20 1 0.9569 0.4146 0.3389 11.00000 0.05 0.43 ; _shelx_res_checksum 16154 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' 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 0.7040(2) 0.59786(11) 0.22296(12) 0.0190(4) Uani 1 1 d . . . . . C2 C 0.8301(2) 0.62025(13) 0.21602(14) 0.0239(4) Uani 1 1 d . . . . . H2 H 0.8886 0.6215 0.2617 0.029 Uiso 1 1 calc R U . . . C3 C 0.8720(3) 0.64077(16) 0.14345(16) 0.0328(5) Uani 1 1 d . . . . . H3 H 0.9581 0.656 0.1395 0.039 Uiso 1 1 calc R U . . . C4 C 0.7866(3) 0.63873(18) 0.07705(16) 0.0386(6) Uani 1 1 d . . . . . H4 H 0.8147 0.652 0.0271 0.046 Uiso 1 1 calc R U . . . C5 C 0.6606(3) 0.61756(17) 0.08258(14) 0.0336(6) Uani 1 1 d . . . . . H5 H 0.6028 0.6168 0.0366 0.04 Uiso 1 1 calc R U . . . C6 C 0.6178(2) 0.59714(12) 0.15563(12) 0.0220(4) Uani 1 1 d . . . . . C7 C 0.3985(3) 0.6389(2) 0.13652(18) 0.0424(7) Uani 1 1 d . . . . . H7A H 0.4208 0.6796 0.1717 0.064 Uiso 1 1 calc R U . . . H7B H 0.3087 0.6254 0.1412 0.064 Uiso 1 1 calc R U . . . H7C H 0.4103 0.6528 0.0818 0.064 Uiso 1 1 calc R U . . . C8 C 0.4497(3) 0.5145(2) 0.10724(19) 0.0447(8) Uani 1 1 d . . . . . H8A H 0.4577 0.528 0.052 0.067 Uiso 1 1 calc R U . . . H8B H 0.3612 0.4995 0.114 0.067 Uiso 1 1 calc R U . . . H8C H 0.5083 0.4746 0.1215 0.067 Uiso 1 1 calc R U . . . C9 C 0.66830(19) 0.64187(11) 0.38971(11) 0.0161(3) Uani 1 1 d . . . . . C10 C 0.5955(3) 0.70622(12) 0.35050(14) 0.0258(4) Uani 1 1 d . . . . . H10A H 0.6366 0.7206 0.3022 0.031 Uiso 1 1 calc R U . . . H10B H 0.5057 0.6922 0.3349 0.031 Uiso 1 1 calc R U . . . C11 C 0.5970(3) 0.76993(14) 0.40850(17) 0.0325(6) Uani 1 1 d . . . . . H11 H 0.5496 0.8114 0.3825 0.039 Uiso 1 1 calc R U . . . C12 C 0.6029(3) 0.62101(15) 0.46455(15) 0.0369(7) Uani 1 1 d . . . . . H12A H 0.5132 0.6061 0.4499 0.044 Uiso 1 1 calc R U . . . H12B H 0.6487 0.5797 0.4905 0.044 Uiso 1 1 calc R U . . . C13 C 0.8065(2) 0.72940(16) 0.47189(16) 0.0308(5) Uani 1 1 d . . . . . H13 H 0.8971 0.7441 0.4874 0.037 Uiso 1 1 calc R U . . . C14 C 0.7415(3) 0.70637(16) 0.54570(15) 0.0371(6) Uani 1 1 d . . . . . H14A H 0.7888 0.6654 0.5714 0.045 Uiso 1 1 calc R U . . . H14B H 0.7427 0.7467 0.5839 0.045 Uiso 1 1 calc R U . . . C15 C 0.6036(3) 0.68440(18) 0.52222(16) 0.0394(7) Uani 1 1 d . . . . . H15 H 0.5604 0.67 0.5704 0.047 Uiso 1 1 calc R U . . . C16 C 0.5318(3) 0.7481(2) 0.4819(2) 0.0431(8) Uani 1 1 d . . . . . H16A H 0.4416 0.7343 0.467 0.052 Uiso 1 1 calc R U . . . H16B H 0.5315 0.7892 0.519 0.052 Uiso 1 1 calc R U . . . C17 C 0.8067(2) 0.66594(16) 0.41331(18) 0.0335(6) Uani 1 1 d . . . . . H17A H 0.8489 0.6808 0.3656 0.04 Uiso 1 1 calc R U . . . H17B H 0.8559 0.6253 0.4381 0.04 Uiso 1 1 calc R U . . . C18 C 0.7345(3) 0.79244(14) 0.43188(16) 0.0332(6) Uani 1 1 d . . . . . H18A H 0.7352 0.8339 0.4686 0.04 Uiso 1 1 calc R U . . . H18B H 0.7773 0.8073 0.3843 0.04 Uiso 1 1 calc R U . . . P1 P 0.64832(5) 0.56627(3) 0.31724(3) 0.01454(8) Uani 1 1 d D . . . . C19 C 0.7427(2) 0.48297(11) 0.34324(12) 0.0179(3) Uani 1 1 d D . . . . C20 C 0.7221(7) 0.3273(3) 0.3755(5) 0.0349(13) Uani 0.500(8) 1 d D U P A 1 H20A H 0.6277 0.3205 0.3709 0.042 Uiso 0.500(8) 1 calc R U P A 1 H20B H 0.7627 0.2802 0.3883 0.042 Uiso 0.500(8) 1 calc R U P A 1 C21 C 0.9500(7) 0.4176(4) 0.3704(5) 0.0331(13) Uani 0.500(8) 1 d D U P A 1 H21 H 1.0455 0.4233 0.3756 0.04 Uiso 0.500(8) 1 calc R U P A 1 C22 C 0.9114(8) 0.3646(4) 0.3026(5) 0.0406(13) Uani 0.500(8) 1 d D U P A 1 H22A H 0.9395 0.3834 0.2521 0.049 Uiso 0.500(8) 1 calc R U P A 1 H22B H 0.9536 0.3175 0.3132 0.049 Uiso 0.500(8) 1 calc R U P A 1 C23 C 0.7666(7) 0.3553(3) 0.2964(4) 0.0337(12) Uani 0.500(8) 1 d D U P A 1 H23 H 0.7415 0.3199 0.2536 0.04 Uiso 0.500(8) 1 calc R U P A 1 C24 C 0.8867(6) 0.4908(4) 0.3501(6) 0.0324(14) Uani 0.500(8) 1 d D U P A 1 H24A H 0.9127 0.5262 0.3919 0.039 Uiso 0.500(8) 1 calc R U P A 1 H24B H 0.9159 0.5087 0.2995 0.039 Uiso 0.500(8) 1 calc R U P A 1 C25 C 0.7584(8) 0.3799(4) 0.4400(4) 0.0309(12) Uani 0.500(8) 1 d D U P A 1 H25 H 0.7301 0.3612 0.4912 0.037 Uiso 0.500(8) 1 calc R U P A 1 C26 C 0.6948(8) 0.4532(4) 0.4213(4) 0.0262(13) Uani 0.500(8) 1 d D U P A 1 H26A H 0.7171 0.4873 0.4651 0.031 Uiso 0.500(8) 1 calc R U P A 1 H26B H 0.6002 0.4477 0.4158 0.031 Uiso 0.500(8) 1 calc R U P A 1 C27 C 0.7005(7) 0.4276(3) 0.2768(4) 0.0294(12) Uani 0.500(8) 1 d D U P A 1 H27A H 0.606 0.4215 0.2735 0.035 Uiso 0.500(8) 1 calc R U P A 1 H27B H 0.7252 0.4454 0.2251 0.035 Uiso 0.500(8) 1 calc R U P A 1 C28 C 0.9052(8) 0.3896(6) 0.4467(6) 0.0363(16) Uani 0.500(8) 1 d D U P A 1 H28A H 0.9302 0.4237 0.49 0.044 Uiso 0.500(8) 1 calc R U P A 1 H28B H 0.9472 0.3428 0.4597 0.044 Uiso 0.500(8) 1 calc R U P A 1 C20' C 0.7476(8) 0.3240(3) 0.3429(6) 0.0411(14) Uani 0.500(8) 1 d D U P A 2 H20C H 0.6592 0.3148 0.3196 0.049 Uiso 0.500(8) 1 calc R U P A 2 H20D H 0.7899 0.2769 0.3537 0.049 Uiso 0.500(8) 1 calc R U P A 2 C21' C 0.9516(7) 0.4232(4) 0.3978(4) 0.0278(11) Uani 0.500(8) 1 d D U P A 2 H21' H 1.0406 0.4326 0.4215 0.033 Uiso 0.500(8) 1 calc R U P A 2 C22' C 0.9586(7) 0.3813(4) 0.3202(4) 0.0363(13) Uani 0.500(8) 1 d D U P A 2 H22C H 1.0077 0.4094 0.2831 0.044 Uiso 0.500(8) 1 calc R U P A 2 H22D H 1.0034 0.335 0.3307 0.044 Uiso 0.500(8) 1 calc R U P A 2 C23' C 0.8236(8) 0.3676(3) 0.2836(4) 0.0373(13) Uani 0.500(8) 1 d D U P A 2 H23' H 0.8278 0.3397 0.2334 0.045 Uiso 0.500(8) 1 calc R U P A 2 C24' C 0.8837(6) 0.4956(4) 0.3795(4) 0.0224(11) Uani 0.500(8) 1 d D U P A 2 H24C H 0.9321 0.5232 0.3417 0.027 Uiso 0.500(8) 1 calc R U P A 2 H24D H 0.882 0.5241 0.4287 0.027 Uiso 0.500(8) 1 calc R U P A 2 C25' C 0.7424(7) 0.3653(4) 0.4191(5) 0.0347(13) Uani 0.500(8) 1 d D U P A 2 H25' H 0.6942 0.3367 0.457 0.042 Uiso 0.500(8) 1 calc R U P A 2 C26' C 0.6733(7) 0.4375(4) 0.4023(5) 0.0306(15) Uani 0.500(8) 1 d D U P A 2 H26C H 0.584 0.4283 0.3806 0.037 Uiso 0.500(8) 1 calc R U P A 2 H26D H 0.6695 0.4646 0.4523 0.037 Uiso 0.500(8) 1 calc R U P A 2 C27' C 0.7527(8) 0.4392(3) 0.2662(4) 0.0322(13) Uani 0.500(8) 1 d D U P A 2 H27C H 0.6654 0.4293 0.2417 0.039 Uiso 0.500(8) 1 calc R U P A 2 H27D H 0.7994 0.4678 0.2283 0.039 Uiso 0.500(8) 1 calc R U P A 2 C28' C 0.8789(8) 0.3799(6) 0.4555(5) 0.0326(14) Uani 0.500(8) 1 d D U P A 2 H28C H 0.8751 0.4069 0.5055 0.039 Uiso 0.500(8) 1 calc R U P A 2 H28D H 0.9237 0.3338 0.4673 0.039 Uiso 0.500(8) 1 calc R U P A 2 C29 C 0.2274(3) 0.5234(2) 0.2776(2) 0.0398(7) Uani 1 1 d D . . . . C30 C 0.2786(3) 0.5126(2) 0.3545(2) 0.0446(8) Uani 1 1 d D . . . . Au1 Au 0.43030(2) 0.54438(2) 0.28377(2) 0.01966(3) Uani 1 1 d . . . . . Sb1 Sb 0.33356(18) 0.29453(10) 0.18297(11) 0.03477(19) Uani 0.683(6) 1 d D U P B 1 F1 F 0.4631(6) 0.3323(4) 0.1264(4) 0.120(2) Uani 0.683(6) 1 d D U P B 1 F2 F 0.3686(13) 0.3585(6) 0.2667(7) 0.089(3) Uani 0.683(6) 1 d D U P B 1 F3 F 0.1999(7) 0.2597(5) 0.2375(5) 0.109(2) Uani 0.683(6) 1 d D U P B 1 F4 F 0.2906(9) 0.2325(4) 0.1010(4) 0.115(2) Uani 0.683(6) 1 d D U P B 1 F5 F 0.2216(6) 0.3624(3) 0.1338(4) 0.0897(17) Uani 0.683(6) 1 d D U P B 1 F6 F 0.4481(7) 0.2296(3) 0.2290(5) 0.119(2) Uani 0.683(6) 1 d D U P B 1 Sb1' Sb 0.3374(4) 0.2833(2) 0.1969(2) 0.0373(4) Uani 0.317(6) 1 d D U P B 2 F1' F 0.5021(9) 0.2795(8) 0.1720(9) 0.108(3) Uani 0.317(6) 1 d D U P B 2 F2' F 0.2833(16) 0.3467(7) 0.1146(7) 0.101(3) Uani 0.317(6) 1 d D U P B 2 F3' F 0.1686(10) 0.2884(8) 0.2251(10) 0.085(3) Uani 0.317(6) 1 d D U P B 2 F4' F 0.3744(13) 0.2209(6) 0.2786(6) 0.091(3) Uani 0.317(6) 1 d D U P B 2 F5' F 0.2848(18) 0.2058(7) 0.1338(8) 0.097(3) Uani 0.317(6) 1 d D U P B 2 F6' F 0.390(2) 0.3640(11) 0.2545(14) 0.076(4) Uani 0.317(6) 1 d D U P B 2 N1 N 0.4830(2) 0.57694(12) 0.15906(11) 0.0239(4) Uani 1 1 d . . . . . Cl1 Cl 0.603(2) 0.9571(9) 0.526(3) 0.190(3) Uani 0.5 1 d D . P C -1 C31 C 0.4982(15) 0.9736(8) 0.4409(17) 0.190(3) Uani 0.5 1 d D . P C -1 H31A H 0.5458 0.9961 0.399 0.228 Uiso 0.5 1 calc R U P C -1 H31B H 0.4609 0.9278 0.4203 0.228 Uiso 0.5 1 calc R U P C -1 Cl2 Cl 0.380(2) 1.0292(9) 0.467(3) 0.190(3) Uani 0.5 1 d D . P C -1 H29A H 0.179(4) 0.564(2) 0.264(3) 0.049(12) Uiso 1 1 d . . . . . H29B H 0.216(3) 0.4774(19) 0.245(2) 0.031(9) Uiso 1 1 d D . . . . H30A H 0.265(4) 0.545(2) 0.396(3) 0.040(11) Uiso 1 1 d . . . . . H30B H 0.294(7) 0.467(3) 0.387(4) 0.11(2) Uiso 1 1 d 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 0.0235(9) 0.0152(8) 0.0184(8) -0.0020(6) 0.0011(7) 0.0007(7) C2 0.0291(11) 0.0233(10) 0.0202(9) -0.0002(7) 0.0064(8) -0.0054(8) C3 0.0391(14) 0.0349(13) 0.0260(11) 0.0006(10) 0.0130(10) -0.0115(11) C4 0.0522(18) 0.0455(16) 0.0197(10) 0.0055(10) 0.0129(11) -0.0087(13) C5 0.0434(15) 0.0432(15) 0.0146(9) 0.0046(9) 0.0032(9) -0.0042(12) C6 0.0293(11) 0.0229(10) 0.0138(8) 0.0011(7) 0.0030(7) 0.0022(8) C7 0.0395(15) 0.0550(19) 0.0324(13) 0.0186(13) 0.0000(11) 0.0172(14) C8 0.0467(17) 0.057(2) 0.0298(13) -0.0203(13) 0.0022(12) -0.0146(15) C9 0.0166(8) 0.0177(8) 0.0137(7) -0.0004(6) -0.0001(6) -0.0005(6) C10 0.0339(12) 0.0210(10) 0.0211(9) -0.0035(8) -0.0072(8) 0.0069(8) C11 0.0393(14) 0.0242(11) 0.0322(12) -0.0091(9) -0.0095(10) 0.0121(10) C12 0.0630(19) 0.0328(13) 0.0166(9) -0.0041(9) 0.0139(11) -0.0215(13) C13 0.0196(10) 0.0376(13) 0.0345(12) -0.0189(10) -0.0029(9) -0.0026(9) C14 0.0538(18) 0.0364(14) 0.0194(10) -0.0074(9) -0.0091(11) 0.0006(12) C15 0.0558(18) 0.0439(15) 0.0208(11) -0.0127(10) 0.0175(11) -0.0216(14) C16 0.0222(11) 0.0588(19) 0.0490(17) -0.0341(15) 0.0065(11) 0.0018(12) C17 0.0165(9) 0.0416(14) 0.0415(14) -0.0236(12) -0.0040(9) 0.0026(9) C18 0.0465(15) 0.0249(11) 0.0285(12) -0.0085(9) 0.0054(11) -0.0111(10) P1 0.0159(2) 0.0159(2) 0.01173(19) 0.00105(16) 0.00009(16) -0.00054(17) C19 0.0178(8) 0.0163(8) 0.0192(8) 0.0014(7) -0.0003(7) 0.0001(7) C20 0.033(3) 0.020(2) 0.052(3) 0.008(2) 0.002(2) 0.0010(19) C21 0.0187(19) 0.025(2) 0.056(3) 0.007(3) 0.004(3) 0.0065(17) C22 0.036(3) 0.033(3) 0.054(3) -0.001(2) 0.012(3) 0.014(2) C23 0.038(3) 0.023(2) 0.040(2) -0.0086(19) -0.001(2) 0.008(2) C24 0.018(2) 0.022(2) 0.058(4) 0.006(3) 0.007(3) 0.0022(17) C25 0.036(3) 0.021(2) 0.035(3) 0.0117(19) 0.000(2) 0.002(2) C26 0.032(3) 0.021(3) 0.026(3) 0.0076(19) 0.004(2) 0.001(2) C27 0.038(3) 0.021(2) 0.028(2) -0.0072(18) -0.005(2) 0.008(2) C28 0.029(3) 0.029(3) 0.048(3) 0.006(2) -0.013(3) 0.005(2) C20' 0.041(3) 0.019(2) 0.061(4) 0.004(2) -0.013(3) -0.003(2) C21' 0.021(2) 0.027(2) 0.035(3) -0.001(2) 0.000(2) 0.0056(16) C22' 0.035(3) 0.029(3) 0.045(3) -0.002(2) 0.005(2) 0.011(2) C23' 0.048(3) 0.021(2) 0.041(3) -0.0089(19) -0.006(2) 0.007(2) C24' 0.0158(19) 0.022(2) 0.030(3) 0.001(2) 0.001(2) -0.0002(15) C25' 0.027(2) 0.026(3) 0.050(3) 0.018(2) -0.001(2) -0.002(2) C26' 0.019(2) 0.028(3) 0.045(4) 0.018(3) 0.009(2) 0.002(2) C27' 0.047(3) 0.019(2) 0.028(3) -0.0063(18) -0.011(3) 0.005(2) C28' 0.028(3) 0.031(3) 0.038(3) 0.016(2) 0.001(2) 0.006(2) C29 0.0177(11) 0.061(2) 0.0404(15) 0.0065(14) -0.0005(10) -0.0084(12) C30 0.0300(14) 0.071(2) 0.0340(14) 0.0085(15) 0.0072(11) -0.0141(14) Au1 0.01744(4) 0.02351(4) 0.01765(4) 0.00035(3) -0.00109(3) -0.00132(3) Sb1 0.02906(19) 0.0394(4) 0.0345(5) -0.0060(3) -0.0064(3) 0.0027(2) F1 0.094(4) 0.127(5) 0.150(5) 0.004(4) 0.079(4) -0.006(3) F2 0.103(6) 0.094(4) 0.069(4) -0.043(3) 0.000(3) -0.012(4) F3 0.100(4) 0.124(6) 0.108(4) 0.031(4) 0.032(4) -0.043(4) F4 0.138(5) 0.112(5) 0.088(4) -0.062(4) -0.031(4) 0.014(4) F5 0.083(3) 0.098(3) 0.086(3) 0.017(3) -0.011(3) 0.045(3) F6 0.122(4) 0.096(4) 0.131(5) 0.011(3) -0.045(4) 0.059(3) Sb1' 0.0318(6) 0.0489(12) 0.0303(8) -0.0022(6) -0.0037(6) -0.0023(7) F1' 0.060(4) 0.146(8) 0.123(7) -0.013(6) 0.046(5) 0.008(5) F2' 0.131(8) 0.102(6) 0.068(5) 0.038(5) -0.012(5) 0.011(6) F3' 0.042(4) 0.100(8) 0.112(7) -0.007(6) 0.010(4) -0.003(4) F4' 0.108(7) 0.092(6) 0.069(5) 0.029(5) -0.009(5) 0.022(6) F5' 0.142(7) 0.068(6) 0.076(7) -0.035(5) -0.015(7) -0.005(6) F6' 0.075(7) 0.066(5) 0.083(8) -0.028(5) -0.014(6) -0.018(5) N1 0.0271(9) 0.0300(10) 0.0139(7) -0.0005(7) -0.0026(7) 0.0024(8) Cl1 0.073(4) 0.077(5) 0.406(10) 0.032(9) -0.069(5) -0.002(3) C31 0.073(4) 0.077(5) 0.406(10) 0.032(9) -0.069(5) -0.002(3) Cl2 0.073(4) 0.077(5) 0.406(10) 0.032(9) -0.069(5) -0.002(3) 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 0 '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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2 C1 C6 119.1(2) C2 C1 P1 122.13(17) C6 C1 P1 118.69(17) C3 C2 C1 121.3(2) C3 C2 H2 119.4 C1 C2 H2 119.4 C4 C3 C2 119.1(3) C4 C3 H3 120.4 C2 C3 H3 120.4 C5 C4 C3 120.7(2) C5 C4 H4 119.7 C3 C4 H4 119.7 C4 C5 C6 120.4(2) C4 C5 H5 119.8 C6 C5 H5 119.8 C1 C6 C5 119.3(2) C1 C6 N1 122.11(19) C5 C6 N1 118.5(2) N1 C7 H7A 109.5 N1 C7 H7B 109.5 H7A C7 H7B 109.5 N1 C7 H7C 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 N1 C8 H8A 109.5 N1 C8 H8B 109.5 H8A C8 H8B 109.5 N1 C8 H8C 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 C12 C9 C17 109.0(2) C12 C9 C10 108.5(2) C17 C9 C10 108.0(2) C12 C9 P1 108.64(15) C17 C9 P1 116.52(15) C10 C9 P1 105.84(13) C11 C10 C9 109.91(18) C11 C10 H10A 109.7 C9 C10 H10A 109.7 C11 C10 H10B 109.7 C9 C10 H10B 109.7 H10A C10 H10B 108.2 C18 C11 C16 109.5(2) C18 C11 C10 110.0(2) C16 C11 C10 109.6(2) C18 C11 H11 109.2 C16 C11 H11 109.2 C10 C11 H11 109.2 C15 C12 C9 110.7(2) C15 C12 H12A 109.5 C9 C12 H12A 109.5 C15 C12 H12B 109.5 C9 C12 H12B 109.5 H12A C12 H12B 108.1 C18 C13 C14 110.2(2) C18 C13 C17 109.0(2) C14 C13 C17 109.6(2) C18 C13 H13 109.3 C14 C13 H13 109.3 C17 C13 H13 109.3 C15 C14 C13 109.3(2) C15 C14 H14A 109.8 C13 C14 H14A 109.8 C15 C14 H14B 109.8 C13 C14 H14B 109.8 H14A C14 H14B 108.3 C14 C15 C12 109.4(3) C14 C15 C16 109.3(2) C12 C15 C16 109.3(2) C14 C15 H15 109.6 C12 C15 H15 109.6 C16 C15 H15 109.6 C11 C16 C15 109.7(2) C11 C16 H16A 109.7 C15 C16 H16A 109.7 C11 C16 H16B 109.7 C15 C16 H16B 109.7 H16A C16 H16B 108.2 C9 C17 C13 110.10(19) C9 C17 H17A 109.6 C13 C17 H17A 109.6 C9 C17 H17B 109.6 C13 C17 H17B 109.6 H17A C17 H17B 108.2 C11 C18 C13 109.2(2) C11 C18 H18A 109.8 C13 C18 H18A 109.8 C11 C18 H18B 109.8 C13 C18 H18B 109.8 H18A C18 H18B 108.3 C1 P1 C9 107.77(9) C1 P1 C19 105.87(10) C9 P1 C19 115.91(9) C1 P1 Au1 102.16(7) C9 P1 Au1 110.40(7) C19 P1 Au1 113.51(7) C26' C19 C27' 109.1(5) C24 C19 C26 110.7(5) C24 C19 C27 110.1(4) C26 C19 C27 106.8(4) C26' C19 C24' 107.6(4) C27' C19 C24' 106.7(4) C24 C19 P1 116.3(3) C26' C19 P1 110.1(3) C27' C19 P1 107.7(2) C26 C19 P1 107.3(3) C27 C19 P1 105.0(2) C24' C19 P1 115.5(3) C25 C20 C23 109.9(5) C25 C20 H20A 109.7 C23 C20 H20A 109.7 C25 C20 H20B 109.7 C23 C20 H20B 109.7 H20A C20 H20B 108.2 C28 C21 C24 110.1(7) C28 C21 C22 109.8(7) C24 C21 C22 108.3(6) C28 C21 H21 109.5 C24 C21 H21 109.5 C22 C21 H21 109.5 C23 C22 C21 109.0(5) C23 C22 H22A 109.9 C21 C22 H22A 109.9 C23 C22 H22B 109.9 C21 C22 H22B 109.9 H22A C22 H22B 108.3 C22 C23 C27 110.1(6) C22 C23 C20 110.1(5) C27 C23 C20 108.9(5) C22 C23 H23 109.3 C27 C23 H23 109.3 C20 C23 H23 109.3 C19 C24 C21 109.9(5) C19 C24 H24A 109.7 C21 C24 H24A 109.7 C19 C24 H24B 109.7 C21 C24 H24B 109.7 H24A C24 H24B 108.2 C20 C25 C26 110.3(6) C20 C25 C28 109.1(7) C26 C25 C28 108.8(6) C20 C25 H25 109.5 C26 C25 H25 109.5 C28 C25 H25 109.5 C25 C26 C19 109.2(5) C25 C26 H26A 109.8 C19 C26 H26A 109.8 C25 C26 H26B 109.8 C19 C26 H26B 109.8 H26A C26 H26B 108.3 C23 C27 C19 108.8(4) C23 C27 H27A 109.9 C19 C27 H27A 109.9 C23 C27 H27B 109.9 C19 C27 H27B 109.9 H27A C27 H27B 108.3 C21 C28 C25 110.5(7) C21 C28 H28A 109.6 C25 C28 H28A 109.6 C21 C28 H28B 109.6 C25 C28 H28B 109.6 H28A C28 H28B 108.1 C25' C20' C23' 110.0(5) C25' C20' H20C 109.7 C23' C20' H20C 109.7 C25' C20' H20D 109.7 C23' C20' H20D 109.7 H20C C20' H20D 108.2 C28' C21' C22' 110.1(7) C28' C21' C24' 110.4(6) C22' C21' C24' 108.7(5) C28' C21' H21' 109.2 C22' C21' H21' 109.2 C24' C21' H21' 109.2 C23' C22' C21' 109.4(5) C23' C22' H22C 109.8 C21' C22' H22C 109.8 C23' C22' H22D 109.8 C21' C22' H22D 109.8 H22C C22' H22D 108.2 C22' C23' C27' 110.5(5) C22' C23' C20' 109.1(5) C27' C23' C20' 108.2(6) C22' C23' H23' 109.7 C27' C23' H23' 109.7 C20' C23' H23' 109.7 C21' C24' C19 110.6(5) C21' C24' H24C 109.5 C19 C24' H24C 109.5 C21' C24' H24D 109.5 C19 C24' H24D 109.5 H24C C24' H24D 108.1 C20' C25' C28' 110.0(7) C20' C25' C26' 109.4(6) C28' C25' C26' 109.2(6) C20' C25' H25' 109.4 C28' C25' H25' 109.4 C26' C25' H25' 109.4 C19 C26' C25' 111.2(5) C19 C26' H26C 109.4 C25' C26' H26C 109.4 C19 C26' H26D 109.4 C25' C26' H26D 109.4 H26C C26' H26D 108 C23' C27' C19 110.7(4) C23' C27' H27C 109.5 C19 C27' H27C 109.5 C23' C27' H27D 109.5 C19 C27' H27D 109.5 H27C C27' H27D 108.1 C21' C28' C25' 109.3(7) C21' C28' H28C 109.8 C25' C28' H28C 109.8 C21' C28' H28D 109.8 C25' C28' H28D 109.8 H28C C28' H28D 108.3 C30 C29 Au1 70.86(17) C30 C29 H29A 121(3) Au1 C29 H29A 113(3) C30 C29 H29B 114(2) Au1 C29 H29B 105(2) H29A C29 H29B 121(3) C29 C30 Au1 71.43(17) C29 C30 H30A 123(3) Au1 C30 H30A 114(2) C29 C30 H30B 132(4) Au1 C30 H30B 116(4) H30A C30 H30B 98(4) C30 Au1 C29 37.71(12) C30 Au1 N1 145.52(10) C29 Au1 N1 107.80(10) C30 Au1 P1 131.24(9) C29 Au1 P1 168.77(9) N1 Au1 P1 83.21(5) F6 Sb1 F4 91.4(3) F6 Sb1 F3 92.8(4) F4 Sb1 F3 90.5(4) F6 Sb1 F1 89.5(4) F4 Sb1 F1 89.5(4) F3 Sb1 F1 177.7(4) F6 Sb1 F2 90.6(5) F4 Sb1 F2 177.1(5) F3 Sb1 F2 87.4(5) F1 Sb1 F2 92.5(4) F6 Sb1 F5 177.8(4) F4 Sb1 F5 88.7(3) F3 Sb1 F5 89.4(3) F1 Sb1 F5 88.3(3) F2 Sb1 F5 89.4(5) F1' Sb1' F4' 90.1(7) F1' Sb1' F5' 94.7(7) F4' Sb1' F5' 88.9(6) F1' Sb1' F6' 84.4(9) F4' Sb1' F6' 94.4(9) F5' Sb1' F6' 176.6(9) F1' Sb1' F3' 178.4(8) F4' Sb1' F3' 89.2(6) F5' Sb1' F3' 86.8(8) F6' Sb1' F3' 94.2(9) F1' Sb1' F2' 95.1(7) F4' Sb1' F2' 174.7(7) F5' Sb1' F2' 90.0(6) F6' Sb1' F2' 86.9(10) F3' Sb1' F2' 85.6(7) C6 N1 C8 111.1(2) C6 N1 C7 110.2(2) C8 N1 C7 110.4(2) C6 N1 Au1 113.64(13) C8 N1 Au1 106.10(18) C7 N1 Au1 105.18(16) Cl2 C31 Cl1 108(4) Cl2 C31 H31A 110 Cl1 C31 H31A 110 Cl2 C31 H31B 110 Cl1 C31 H31B 110 H31A C31 H31B 108.4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C2 1.394(3) C1 C6 1.400(3) C1 P1 1.839(2) C2 C3 1.390(3) C2 H2 0.95 C3 C4 1.383(4) C3 H3 0.95 C4 C5 1.382(4) C4 H4 0.95 C5 C6 1.401(3) C5 H5 0.95 C6 N1 1.462(3) C7 N1 1.483(4) C7 H7A 0.98 C7 H7B 0.98 C7 H7C 0.98 C8 N1 1.481(4) C8 H8A 0.98 C8 H8B 0.98 C8 H8C 0.98 C9 C12 1.536(3) C9 C17 1.536(3) C9 C10 1.541(3) C9 P1 1.868(2) C10 C11 1.539(3) C10 H10A 0.99 C10 H10B 0.99 C11 C18 1.519(4) C11 C16 1.519(5) C11 H11 1 C12 C15 1.531(4) C12 H12A 0.99 C12 H12B 0.99 C13 C18 1.523(4) C13 C14 1.530(4) C13 C17 1.542(3) C13 H13 1 C14 C15 1.520(5) C14 H14A 0.99 C14 H14B 0.99 C15 C16 1.534(5) C15 H15 1 C16 H16A 0.99 C16 H16B 0.99 C17 H17A 0.99 C17 H17B 0.99 C18 H18A 0.99 C18 H18B 0.99 P1 C19 1.870(2) P1 Au1 2.3393(5) C19 C24 1.506(7) C19 C26' 1.534(7) C19 C27' 1.549(6) C19 C26 1.553(7) C19 C27 1.564(6) C19 C24' 1.569(6) C20 C25 1.494(9) C20 C23 1.543(10) C20 H20A 0.99 C20 H20B 0.99 C21 C28 1.502(10) C21 C24 1.539(8) C21 C22 1.546(10) C21 H21 1 C22 C23 1.517(10) C22 H22A 0.99 C22 H22B 0.99 C23 C27 1.537(7) C23 H23 1 C24 H24A 0.99 C24 H24B 0.99 C25 C26 1.539(8) C25 C28 1.540(10) C25 H25 1 C26 H26A 0.99 C26 H26B 0.99 C27 H27A 0.99 C27 H27B 0.99 C28 H28A 0.99 C28 H28B 0.99 C20' C25' 1.508(11) C20' C23' 1.556(11) C20' H20C 0.99 C20' H20D 0.99 C21' C28' 1.514(9) C21' C22' 1.536(9) C21' C24' 1.540(8) C21' H21' 1 C22' C23' 1.517(10) C22' H22C 0.99 C22' H22D 0.99 C23' C27' 1.542(7) C23' H23' 1 C24' H24C 0.99 C24' H24D 0.99 C25' C28' 1.533(10) C25' C26' 1.540(8) C25' H25' 1 C26' H26C 0.99 C26' H26D 0.99 C27' H27C 0.99 C27' H27D 0.99 C28' H28C 0.99 C28' H28D 0.99 C29 C30 1.387(5) C29 Au1 2.149(3) C29 H29A 0.92(5) C29 H29B 1.02(3) C30 Au1 2.141(3) C30 H30A 0.95(4) C30 H30B 1.02(4) Au1 N1 2.306(2) Sb1 F6 1.831(5) Sb1 F4 1.835(5) Sb1 F3 1.849(5) Sb1 F1 1.854(5) Sb1 F2 1.867(7) Sb1 F5 1.873(5) Sb1' F1' 1.802(9) Sb1' F4' 1.826(9) Sb1' F5' 1.852(11) Sb1' F6' 1.854(13) Sb1' F3' 1.863(10) Sb1' F2' 1.880(10) Cl1 C31 1.77(4) C31 Cl2 1.69(4) C31 H31A 0.99 C31 H31B 0.99