#------------------------------------------------------------------------------ #$Date: 2024-06-22 01:16:25 +0300 (Sat, 22 Jun 2024) $ #$Revision: 292518 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571958.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_1571958 loop_ _publ_author_name 'Kharraz, Haia' 'Alemany, Pere' 'Canadell, Enric' 'Le Gal, Yann' 'Roisnel, Thierry' 'Cui, Hengbo' 'Kim, Kee Hoon' 'Fourmigue, Marc' 'Lorcy, Dominique' _publ_section_title ; Mixed-ligand, radical, gold bis(dithiolene) complexes: from single-component conductors to controllable NIR-II absorbers ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC03238A _journal_year 2024 _chemical_absolute_configuration ad _chemical_compound_source 'synthesis as described' _chemical_formula_moiety 'C12 H8 Au S4, C16 H36 N' _chemical_formula_sum 'C28 H44 Au N S4' _chemical_formula_weight 719.85 _chemical_name_common (Bu4N)[Au(bdt)2] _chemical_name_systematic Tetrabutylammonium,bis(benzene-1,2-dithiolate)aurate _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_update_record ; 2024-04-16 deposited with the CCDC. 2024-06-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 16.4609(17) _cell_length_b 19.7757(18) _cell_length_c 18.6188(19) _cell_measurement_reflns_used 9789 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.4841 _cell_measurement_theta_min 2.4746 _cell_measurement_wavelength 0.710730 _cell_volume 6060.9(10) _computing_cell_refinement 'APEX3 (Bruker, 2015)' _computing_data_collection 'Bruker APEX3 (Bruker, 2015)' _computing_data_reduction 'SAINT (Bruker, 2014)' _computing_molecular_graphics ; 'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)' ; _computing_publication_material 'CRYSCALC (T. Roisnel, local program, 2023)' _computing_structure_refinement 'SHELXL-2019_2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT 2018_2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150(2) _diffrn_detector CMOS-PHOTON70 _diffrn_detector_area_resol_mean 7.39 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'D8 VENTURE Bruker AXS' _diffrn_measurement_method 'rotation images' _diffrn_orient_matrix_UB_11 -0.0535483 _diffrn_orient_matrix_UB_12 -0.0226079 _diffrn_orient_matrix_UB_13 -0.0108282 _diffrn_orient_matrix_UB_21 0.0213415 _diffrn_orient_matrix_UB_22 -0.0476635 _diffrn_orient_matrix_UB_23 0.0150890 _diffrn_orient_matrix_UB_31 -0.0191750 _diffrn_orient_matrix_UB_32 0.0100864 _diffrn_orient_matrix_UB_33 0.0470330 _diffrn_radiation_monochromator 'multilayer monochromator' _diffrn_radiation_probe x-ray _diffrn_radiation_source 'Incoatec microfocus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0339 _diffrn_reflns_av_unetI/netI 0.0247 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 68653 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.507 _diffrn_reflns_theta_min 1.946 _diffrn_source_current 1.00 _diffrn_source_power 50.0 _diffrn_source_voltage 50.00 _exptl_absorpt_coefficient_mu 5.147 _exptl_absorpt_correction_T_max 0.734 _exptl_absorpt_correction_T_min 0.657 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA] ; _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.578 _exptl_crystal_description prism _exptl_crystal_F_000 2896 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.060 _refine_diff_density_max 0.370 _refine_diff_density_min -0.425 _refine_diff_density_rms 0.057 _refine_ls_abs_structure_details ; Flack x determined using 6175 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.0171(16) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.872 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 621 _refine_ls_number_reflns 13902 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.872 _refine_ls_R_factor_all 0.0187 _refine_ls_R_factor_gt 0.0162 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0388 _refine_ls_wR_factor_ref 0.0402 _reflns_Friedel_coverage 0.937 _reflns_Friedel_fraction_full 0.997 _reflns_Friedel_fraction_max 0.994 _reflns_number_gt 13308 _reflns_number_total 13902 _reflns_threshold_expression >2sigma(I) _cod_data_source_file d4sc03238a2.cif _cod_data_source_block HK268 _cod_database_code 1571958 _shelx_res_file ; TITL HK268 [Space group= Pna2(1)] job.res created by SHELXL-2019/3 at 10:10:18 on 15-Sep-2023 CELL 0.71073 16.4609 19.7757 18.6188 90.000 90.000 90.000 ZERR 8.00 0.0017 0.0018 0.0019 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, Z SYMM - X, - Y, 1/2 + Z SFAC C H AU N S UNIT 224 352 8 8 32 MERG 2 FMAP 2 PLAN 20 SIZE 0.06 0.08 0.12 ACTA BOND $H CONF OMIT 0 2 0 OMIT 1 2 0 OMIT 0 0 2 OMIT 2 0 1 OMIT 2 0 -1 LIST 4 WPDB -2 L.S. 4 TEMP -123.00 WGHT 0.030500 FVAR 0.08500 MOLE 1 AU1 3 0.436667 0.095868 0.675662 11.00000 0.01837 0.02442 = 0.02331 0.00429 -0.00118 -0.00241 S1 5 0.415916 -0.018357 0.692019 11.00000 0.02992 0.02640 = 0.02657 0.00603 0.00368 -0.00435 S2 5 0.475027 0.075852 0.558647 11.00000 0.03655 0.02832 = 0.02491 0.00558 0.00348 -0.00534 S3 5 0.465490 0.209046 0.660204 11.00000 0.03642 0.02541 = 0.02724 0.00435 0.00427 -0.00275 S4 5 0.396969 0.116557 0.792824 11.00000 0.02958 0.03005 = 0.02493 0.00406 0.00283 -0.00550 C1 1 0.446767 -0.053562 0.609060 11.00000 0.02207 0.02807 = 0.02906 0.00369 -0.00386 -0.00132 C2 1 0.471104 -0.012878 0.552062 11.00000 0.01607 0.02937 = 0.02782 0.00308 -0.00247 0.00046 C3 1 0.494616 -0.043162 0.487005 11.00000 0.02369 0.03918 = 0.02625 0.00147 -0.00102 -0.00134 AFIX 43 H3 2 0.510410 -0.015678 0.447555 11.00000 -1.20000 AFIX 0 C4 1 0.494853 -0.112668 0.480192 11.00000 0.02970 0.03892 = 0.03546 -0.00539 -0.00368 0.00451 AFIX 43 H4 2 0.511489 -0.132962 0.436346 11.00000 -1.20000 AFIX 0 C5 1 0.470900 -0.152659 0.537141 11.00000 0.03921 0.02958 = 0.04677 -0.00229 -0.00627 0.00477 AFIX 43 H5 2 0.470923 -0.200475 0.532228 11.00000 -1.20000 AFIX 0 C6 1 0.446870 -0.123653 0.601289 11.00000 0.03568 0.03010 = 0.03713 0.00475 -0.00465 -0.00192 AFIX 43 H6 2 0.430388 -0.151577 0.640165 11.00000 -1.20000 AFIX 0 C11 1 0.409854 0.204579 0.800873 11.00000 0.01650 0.02986 = 0.02901 0.00370 -0.00335 0.00248 C12 1 0.438558 0.243730 0.743553 11.00000 0.01527 0.03204 = 0.02592 0.00212 -0.00538 0.00133 C13 1 0.447220 0.313951 0.753300 11.00000 0.02611 0.02469 = 0.03546 0.00490 -0.00653 -0.00003 AFIX 43 H13 2 0.464685 0.341164 0.714191 11.00000 -1.20000 AFIX 0 C14 1 0.430866 0.343905 0.818403 11.00000 0.02372 0.02810 = 0.04339 -0.00495 -0.00505 0.00412 AFIX 43 H14 2 0.438407 0.391187 0.824485 11.00000 -1.20000 AFIX 0 C15 1 0.403303 0.304637 0.875090 11.00000 0.02388 0.03649 = 0.03459 -0.00497 0.00157 0.00357 AFIX 43 H15 2 0.392034 0.325188 0.920120 11.00000 -1.20000 AFIX 0 C16 1 0.392128 0.236039 0.866623 11.00000 0.02064 0.04096 = 0.02810 -0.00229 0.00111 0.00221 AFIX 43 H16 2 0.372264 0.209820 0.905603 11.00000 -1.20000 AFIX 0 MOLE 2 AU2 3 1.083672 0.129424 0.215714 11.00000 0.02126 0.02345 = 0.02581 0.00276 0.00253 0.00216 C21 1 1.053898 0.010933 0.102060 11.00000 0.01925 0.03895 = 0.03295 -0.00447 0.00458 0.00022 C22 1 1.041967 0.068594 0.061452 11.00000 0.01925 0.03601 = 0.03432 -0.00375 0.00224 0.00149 C23 1 1.017578 0.062718 -0.010549 11.00000 0.02739 0.05655 = 0.03396 -0.00434 -0.00158 0.00261 AFIX 43 H23 2 1.009491 0.102285 -0.038587 11.00000 -1.20000 AFIX 0 C24 1 1.005255 -0.000242 -0.040914 11.00000 0.02601 0.07039 = 0.03885 -0.01876 0.00187 -0.00564 AFIX 43 H24 2 0.988438 -0.003792 -0.089578 11.00000 -1.20000 AFIX 0 C25 1 1.017305 -0.057715 -0.000780 11.00000 0.03023 0.05530 = 0.04894 -0.02424 0.01680 -0.01196 AFIX 43 H25 2 1.008623 -0.100952 -0.021650 11.00000 -1.20000 AFIX 0 C26 1 1.042238 -0.052544 0.070469 11.00000 0.03240 0.03794 = 0.04524 -0.00830 0.01185 -0.00329 AFIX 43 H26 2 1.051396 -0.092374 0.097821 11.00000 -1.20000 AFIX 0 C31 1 1.091000 0.247973 0.331799 11.00000 0.01851 0.03096 = 0.03530 -0.00723 0.00900 -0.00258 C32 1 1.107595 0.190913 0.373616 11.00000 0.02193 0.03265 = 0.03285 -0.00315 0.00685 -0.00264 C33 1 1.116519 0.197654 0.447811 11.00000 0.02951 0.05254 = 0.03092 -0.00313 0.00248 -0.00848 AFIX 43 H33 2 1.129170 0.159151 0.476199 11.00000 -1.20000 AFIX 0 C34 1 1.107041 0.260131 0.480269 11.00000 0.03214 0.06668 = 0.03495 -0.01607 0.00491 -0.01210 AFIX 43 H34 2 1.111614 0.264196 0.530949 11.00000 -1.20000 AFIX 0 C35 1 1.090977 0.316391 0.439059 11.00000 0.02765 0.05172 = 0.05849 -0.02729 0.01046 -0.01092 AFIX 43 H35 2 1.085185 0.359266 0.461495 11.00000 -1.20000 AFIX 0 C36 1 1.083212 0.311067 0.365444 11.00000 0.02230 0.03603 = 0.05657 -0.01164 0.00471 -0.00444 AFIX 43 H36 2 1.072560 0.350272 0.337503 11.00000 -1.20000 AFIX 0 MOLE 3 S11 5 1.082154 0.014649 0.193485 11.00000 0.03471 0.02412 = 0.03429 0.00150 -0.00020 0.00251 S12 5 1.055587 0.150529 0.096480 11.00000 0.04992 0.03239 = 0.03016 0.00410 -0.00756 0.00580 S13 5 1.076923 0.243395 0.238675 11.00000 0.05124 0.02388 = 0.03471 0.00412 0.00172 0.00341 S14 5 1.114240 0.109705 0.334773 11.00000 0.04056 0.02943 = 0.02552 0.00427 0.00268 0.00622 N51 4 0.808548 0.081218 0.305014 11.00000 0.01788 0.02293 = 0.02323 -0.00175 0.00003 -0.00061 C51 1 0.742611 0.055335 0.355127 11.00000 0.01877 0.02693 = 0.02635 -0.00240 0.00260 -0.00232 AFIX 23 H51A 2 0.705476 0.026068 0.327143 11.00000 -1.20000 H51B 2 0.710630 0.094517 0.372327 11.00000 -1.20000 AFIX 0 C52 1 0.772043 0.015742 0.420167 11.00000 0.02305 0.03073 = 0.02593 -0.00184 0.00082 -0.00178 AFIX 23 H52A 2 0.804370 0.045646 0.451816 11.00000 -1.20000 H52B 2 0.807286 -0.021987 0.404338 11.00000 -1.20000 AFIX 0 C53 1 0.699456 -0.012075 0.461383 11.00000 0.02647 0.03535 = 0.02709 -0.00214 0.00262 -0.00540 AFIX 23 H53A 2 0.665515 -0.039191 0.428258 11.00000 -1.20000 H53B 2 0.666067 0.026197 0.478802 11.00000 -1.20000 AFIX 0 C54 1 0.723683 -0.056105 0.525437 11.00000 0.04800 0.03859 = 0.03311 0.00500 0.00593 -0.00506 AFIX 137 H54A 2 0.753553 -0.095823 0.508308 11.00000 -1.50000 H54B 2 0.674737 -0.070783 0.551027 11.00000 -1.50000 H54C 2 0.758280 -0.029921 0.558016 11.00000 -1.50000 AFIX 0 C55 1 0.861960 0.023278 0.279119 11.00000 0.01917 0.02608 = 0.02857 -0.00226 0.00227 0.00279 AFIX 23 H55A 2 0.902250 0.041435 0.244673 11.00000 -1.20000 H55B 2 0.892278 0.004944 0.320708 11.00000 -1.20000 AFIX 0 C56 1 0.816359 -0.034129 0.243364 11.00000 0.02700 0.02317 = 0.02905 -0.00179 -0.00077 -0.00012 AFIX 23 H56A 2 0.785260 -0.016463 0.201900 11.00000 -1.20000 H56B 2 0.777328 -0.054032 0.277855 11.00000 -1.20000 AFIX 0 C57 1 0.875076 -0.088402 0.217872 11.00000 0.03507 0.03148 = 0.04372 -0.00629 0.00333 0.00547 AFIX 23 H57A 2 0.913039 -0.068358 0.182551 11.00000 -1.20000 H57B 2 0.907485 -0.104469 0.259285 11.00000 -1.20000 AFIX 0 C58 1 0.832236 -0.148493 0.183545 11.00000 0.05533 0.03072 = 0.04319 -0.00793 -0.00121 0.00699 AFIX 137 H58A 2 0.795821 -0.169479 0.218718 11.00000 -1.50000 H58B 2 0.872714 -0.181643 0.167732 11.00000 -1.50000 H58C 2 0.800598 -0.133037 0.142090 11.00000 -1.50000 AFIX 0 C59 1 0.765857 0.114729 0.241973 11.00000 0.02294 0.02737 = 0.03031 -0.00282 -0.00404 0.00004 AFIX 23 H59A 2 0.733434 0.153119 0.260489 11.00000 -1.20000 H59B 2 0.727449 0.081736 0.220850 11.00000 -1.20000 AFIX 0 C60 1 0.820951 0.140836 0.182434 11.00000 0.03469 0.03017 = 0.02737 0.00175 -0.00054 -0.00030 AFIX 23 H60A 2 0.851009 0.102652 0.160609 11.00000 -1.20000 H60B 2 0.861010 0.172973 0.202628 11.00000 -1.20000 AFIX 0 C61 1 0.769940 0.176144 0.125263 11.00000 0.04257 0.03712 = 0.03108 0.00502 -0.00276 0.00198 AFIX 23 H61A 2 0.729105 0.143985 0.106363 11.00000 -1.20000 H61B 2 0.740440 0.214406 0.147522 11.00000 -1.20000 AFIX 0 C62 1 0.821184 0.202450 0.063455 11.00000 0.06935 0.04943 = 0.03120 0.00724 0.00372 0.00269 AFIX 137 H62A 2 0.861209 0.234823 0.081783 11.00000 -1.50000 H62B 2 0.786032 0.224915 0.028308 11.00000 -1.50000 H62C 2 0.849376 0.164588 0.040391 11.00000 -1.50000 AFIX 0 C63 1 0.863824 0.131555 0.343739 11.00000 0.01907 0.02781 = 0.02828 -0.00324 -0.00246 -0.00450 AFIX 23 H63A 2 0.892169 0.107512 0.383073 11.00000 -1.20000 H63B 2 0.905698 0.147402 0.309483 11.00000 -1.20000 AFIX 0 C64 1 0.821201 0.192956 0.375162 11.00000 0.02249 0.02969 = 0.03634 -0.00660 -0.00150 -0.00423 AFIX 23 H64A 2 0.786009 0.178636 0.415510 11.00000 -1.20000 H64B 2 0.786297 0.213925 0.338027 11.00000 -1.20000 AFIX 0 C65 1 0.882693 0.244481 0.401814 11.00000 0.02647 0.03728 = 0.04933 -0.01292 -0.00162 -0.00699 AFIX 23 H65A 2 0.919238 0.257110 0.361771 11.00000 -1.20000 H65B 2 0.916249 0.223703 0.440024 11.00000 -1.20000 AFIX 0 C66 1 0.842337 0.307863 0.431135 11.00000 0.04206 0.03518 = 0.05383 -0.01450 -0.00134 -0.00720 AFIX 137 H66A 2 0.809232 0.328751 0.393431 11.00000 -1.50000 H66B 2 0.884141 0.339857 0.446935 11.00000 -1.50000 H66C 2 0.807618 0.295844 0.471943 11.00000 -1.50000 AFIX 0 MOLE 4 N71 4 0.186310 0.426825 0.791432 11.00000 0.01649 0.02672 = 0.03020 -0.00205 -0.00539 0.00007 C71 1 0.233599 0.406839 0.724968 11.00000 0.01777 0.03042 = 0.02829 -0.00306 -0.00447 -0.00270 AFIX 23 H71A 2 0.267523 0.367086 0.737005 11.00000 -1.20000 H71B 2 0.270880 0.444372 0.712654 11.00000 -1.20000 AFIX 0 C72 1 0.184033 0.389889 0.658939 11.00000 0.03200 0.03946 = 0.03356 -0.00118 -0.00755 -0.00251 AFIX 23 H72A 2 0.149098 0.428854 0.646269 11.00000 -1.20000 H72B 2 0.148393 0.350761 0.669297 11.00000 -1.20000 AFIX 0 C73 1 0.239536 0.373050 0.595846 11.00000 0.03853 0.03568 = 0.02709 -0.00029 -0.00708 -0.00187 AFIX 23 H73A 2 0.206190 0.370290 0.551692 11.00000 -1.20000 H73B 2 0.278699 0.410559 0.589426 11.00000 -1.20000 AFIX 0 C74 1 0.286552 0.307590 0.604038 11.00000 0.06198 0.05092 = 0.03703 -0.00938 -0.01094 0.01577 AFIX 137 H74A 2 0.320894 0.310097 0.646951 11.00000 -1.50000 H74B 2 0.320737 0.300549 0.561599 11.00000 -1.50000 H74C 2 0.248419 0.269805 0.608862 11.00000 -1.50000 AFIX 0 C75 1 0.129907 0.486039 0.776676 11.00000 0.02174 0.02416 = 0.03638 0.00109 -0.00868 0.00297 AFIX 23 H75A 2 0.101002 0.497595 0.821660 11.00000 -1.20000 H75B 2 0.088625 0.471644 0.741159 11.00000 -1.20000 AFIX 0 C76 1 0.171868 0.549361 0.748605 11.00000 0.02957 0.02844 = 0.03768 0.00452 -0.00340 0.00145 AFIX 23 H76A 2 0.216855 0.561885 0.781291 11.00000 -1.20000 H76B 2 0.195245 0.540103 0.700611 11.00000 -1.20000 AFIX 0 C77 1 0.112232 0.607544 0.743369 11.00000 0.03544 0.02568 = 0.08207 0.00696 -0.01715 -0.00158 AFIX 23 H77A 2 0.089783 0.617287 0.791600 11.00000 -1.20000 H77B 2 0.066594 0.594442 0.711658 11.00000 -1.20000 AFIX 0 C78 1 0.152724 0.671077 0.713707 11.00000 0.06965 0.02646 = 0.06621 0.00572 -0.00259 0.00303 AFIX 137 H78A 2 0.195759 0.685736 0.746576 11.00000 -1.50000 H78B 2 0.112176 0.707089 0.708989 11.00000 -1.50000 H78C 2 0.176246 0.661214 0.666502 11.00000 -1.50000 AFIX 0 C79 1 0.134087 0.368204 0.817628 11.00000 0.01787 0.02569 = 0.03387 0.00094 -0.00063 -0.00319 AFIX 23 H79A 2 0.098614 0.384843 0.856761 11.00000 -1.20000 H79B 2 0.098443 0.353629 0.777696 11.00000 -1.20000 AFIX 0 C80 1 0.180328 0.306958 0.844827 11.00000 0.02269 0.02978 = 0.04311 0.00535 -0.00728 -0.00164 AFIX 23 H80A 2 0.221123 0.293177 0.808603 11.00000 -1.20000 H80B 2 0.209523 0.318965 0.889530 11.00000 -1.20000 AFIX 0 C81 1 0.123462 0.248586 0.859440 11.00000 0.02313 0.02997 = 0.05390 0.00032 -0.00059 -0.00236 AFIX 23 H81A 2 0.097258 0.234690 0.813913 11.00000 -1.20000 H81B 2 0.080226 0.263680 0.892743 11.00000 -1.20000 AFIX 0 C82 1 0.167031 0.188201 0.891850 11.00000 0.04345 0.03024 = 0.05068 0.00832 -0.00143 -0.00628 AFIX 137 H82A 2 0.210648 0.173633 0.859539 11.00000 -1.50000 H82B 2 0.128363 0.151048 0.898527 11.00000 -1.50000 H82C 2 0.190207 0.200938 0.938407 11.00000 -1.50000 AFIX 0 C83 1 0.249070 0.446077 0.847611 11.00000 0.01661 0.02650 = 0.02944 -0.00078 -0.00434 0.00112 AFIX 23 H83A 2 0.284336 0.481761 0.827148 11.00000 -1.20000 H83B 2 0.283735 0.406118 0.856917 11.00000 -1.20000 AFIX 0 C84 1 0.216248 0.471188 0.919075 11.00000 0.02201 0.03526 = 0.03559 -0.00411 -0.00240 0.00105 AFIX 23 H84A 2 0.185916 0.513895 0.911966 11.00000 -1.20000 H84B 2 0.178667 0.437286 0.939731 11.00000 -1.20000 AFIX 0 C85 1 0.287125 0.482847 0.969833 11.00000 0.02706 0.04407 = 0.02647 -0.00063 0.00175 -0.00109 AFIX 23 H85A 2 0.314301 0.439028 0.978986 11.00000 -1.20000 H85B 2 0.326977 0.512893 0.946010 11.00000 -1.20000 AFIX 0 C86 1 0.263375 0.513739 1.040761 11.00000 0.04552 0.06753 = 0.02996 -0.00897 -0.00403 -0.00375 AFIX 137 H86A 2 0.232812 0.555506 1.032256 11.00000 -1.50000 H86B 2 0.312399 0.524013 1.068561 11.00000 -1.50000 H86C 2 0.229466 0.481792 1.067599 11.00000 -1.50000 AFIX 0 HKLF 4 REM HK268 [Space group= Pna2(1)] REM wR2 = 0.0402, GooF = S = 0.872, Restrained GooF = 0.872 for all data REM R1 = 0.0162 for 13308 Fo > 4sig(Fo) and 0.0187 for all 13902 data REM 621 parameters refined using 1 restraints END WGHT 0.0130 1.1872 REM Highest difference peak 0.370, deepest hole -0.425, 1-sigma level 0.057 Q1 1 1.0615 0.2101 0.1786 11.00000 0.05 0.37 Q2 1 1.0826 0.0645 0.2147 11.00000 0.05 0.36 Q3 1 1.1156 0.1516 0.3450 11.00000 0.05 0.35 Q4 1 0.4592 0.1189 0.7984 11.00000 0.05 0.34 Q5 1 0.4687 0.1154 0.5586 11.00000 0.05 0.33 Q6 1 1.1202 0.1080 0.0976 11.00000 0.05 0.31 Q7 1 1.1287 0.1755 0.2395 11.00000 0.05 0.29 Q8 1 0.3878 0.0420 0.6869 11.00000 0.05 0.28 Q9 1 0.4411 0.0943 0.7545 11.00000 0.05 0.27 Q10 1 0.8006 0.1263 0.2183 11.00000 0.05 0.27 Q11 1 0.7752 0.1505 0.1728 11.00000 0.05 0.27 Q12 1 1.1141 0.1547 0.0945 11.00000 0.05 0.27 Q13 1 1.0444 0.1099 0.3330 11.00000 0.05 0.26 Q14 1 0.2226 0.4065 0.6764 11.00000 0.05 0.26 Q15 1 0.4727 0.0732 0.7969 11.00000 0.05 0.26 Q16 1 0.4004 0.0799 0.7949 11.00000 0.05 0.26 Q17 1 0.4152 0.1213 0.7226 11.00000 0.05 0.25 Q18 1 0.9712 -0.0326 0.2125 11.00000 0.05 0.25 Q19 1 1.0443 0.1086 0.0903 11.00000 0.05 0.25 Q20 1 0.1597 0.5294 0.6753 11.00000 0.05 0.25 ; _shelx_res_checksum 4325 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' '-x, -y, 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 Au1 Au 0.43667(2) 0.09587(2) 0.67566(2) 0.02203(4) Uani 1 1 d . . . . . S1 S 0.41592(6) -0.01836(5) 0.69202(5) 0.0276(2) Uani 1 1 d . . . . . S2 S 0.47503(7) 0.07585(5) 0.55865(5) 0.0299(2) Uani 1 1 d . . . . . S3 S 0.46549(7) 0.20905(5) 0.66020(5) 0.0297(2) Uani 1 1 d . . . . . S4 S 0.39697(7) 0.11656(5) 0.79282(5) 0.0282(2) Uani 1 1 d . . . . . C1 C 0.4468(2) -0.0536(2) 0.6091(2) 0.0264(8) Uani 1 1 d . . . . . C2 C 0.4711(2) -0.01288(19) 0.5521(2) 0.0244(8) Uani 1 1 d . . . . . C3 C 0.4946(2) -0.0432(2) 0.4870(2) 0.0297(8) Uani 1 1 d . . . . . H3 H 0.510410 -0.015678 0.447555 0.036 Uiso 1 1 calc R U . . . C4 C 0.4949(3) -0.1127(2) 0.4802(2) 0.0347(9) Uani 1 1 d . . . . . H4 H 0.511489 -0.132962 0.436346 0.042 Uiso 1 1 calc R U . . . C5 C 0.4709(3) -0.1527(2) 0.5371(2) 0.0385(10) Uani 1 1 d . . . . . H5 H 0.470923 -0.200475 0.532228 0.046 Uiso 1 1 calc R U . . . C6 C 0.4469(3) -0.1237(2) 0.6013(2) 0.0343(9) Uani 1 1 d . . . . . H6 H 0.430388 -0.151577 0.640165 0.041 Uiso 1 1 calc R U . . . C11 C 0.4099(2) 0.2046(2) 0.8009(2) 0.0251(8) Uani 1 1 d . . . . . C12 C 0.4386(2) 0.2437(2) 0.7436(2) 0.0244(8) Uani 1 1 d . . . . . C13 C 0.4472(2) 0.3140(2) 0.7533(2) 0.0288(8) Uani 1 1 d . . . . . H13 H 0.464685 0.341164 0.714191 0.035 Uiso 1 1 calc R U . . . C14 C 0.4309(2) 0.3439(2) 0.8184(2) 0.0317(9) Uani 1 1 d . . . . . H14 H 0.438407 0.391187 0.824485 0.038 Uiso 1 1 calc R U . . . C15 C 0.4033(3) 0.3046(2) 0.8751(2) 0.0317(9) Uani 1 1 d . . . . . H15 H 0.392034 0.325188 0.920120 0.038 Uiso 1 1 calc R U . . . C16 C 0.3921(2) 0.2360(2) 0.8666(2) 0.0299(8) Uani 1 1 d . . . . . H16 H 0.372264 0.209820 0.905603 0.036 Uiso 1 1 calc R U . . . Au2 Au 1.08367(2) 0.12942(2) 0.21571(2) 0.02351(4) Uani 1 1 d . . . . . C21 C 1.0539(2) 0.0109(2) 0.1021(2) 0.0304(9) Uani 1 1 d . . . . . C22 C 1.0420(2) 0.0686(2) 0.0615(2) 0.0299(8) Uani 1 1 d . . . . . C23 C 1.0176(3) 0.0627(3) -0.0105(2) 0.0393(10) Uani 1 1 d . . . . . H23 H 1.009491 0.102285 -0.038587 0.047 Uiso 1 1 calc R U . . . C24 C 1.0053(3) -0.0002(3) -0.0409(3) 0.0451(11) Uani 1 1 d . . . . . H24 H 0.988438 -0.003792 -0.089578 0.054 Uiso 1 1 calc R U . . . C25 C 1.0173(3) -0.0577(3) -0.0008(3) 0.0448(12) Uani 1 1 d . . . . . H25 H 1.008623 -0.100952 -0.021650 0.054 Uiso 1 1 calc R U . . . C26 C 1.0422(3) -0.0525(2) 0.0705(2) 0.0385(10) Uani 1 1 d . . . . . H26 H 1.051396 -0.092374 0.097821 0.046 Uiso 1 1 calc R U . . . C31 C 1.0910(2) 0.2480(2) 0.3318(2) 0.0283(8) Uani 1 1 d . . . . . C32 C 1.1076(3) 0.1909(2) 0.3736(2) 0.0291(8) Uani 1 1 d . . . . . C33 C 1.1165(3) 0.1977(2) 0.4478(2) 0.0377(10) Uani 1 1 d . . . . . H33 H 1.129170 0.159151 0.476199 0.045 Uiso 1 1 calc R U . . . C34 C 1.1070(3) 0.2601(3) 0.4803(3) 0.0446(12) Uani 1 1 d . . . . . H34 H 1.111614 0.264196 0.530949 0.054 Uiso 1 1 calc R U . . . C35 C 1.0910(3) 0.3164(3) 0.4391(3) 0.0460(13) Uani 1 1 d . . . . . H35 H 1.085185 0.359266 0.461495 0.055 Uiso 1 1 calc R U . . . C36 C 1.0832(3) 0.3111(2) 0.3654(3) 0.0383(10) Uani 1 1 d . . . . . H36 H 1.072560 0.350272 0.337503 0.046 Uiso 1 1 calc R U . . . S11 S 1.08215(6) 0.01465(5) 0.19349(6) 0.0310(2) Uani 1 1 d . . . . . S12 S 1.05559(8) 0.15053(6) 0.09648(6) 0.0375(3) Uani 1 1 d . . . . . S13 S 1.07692(7) 0.24340(6) 0.23867(6) 0.0366(3) Uani 1 1 d . . . . . S14 S 1.11424(7) 0.10971(5) 0.33477(5) 0.0318(2) Uani 1 1 d . . . . . N51 N 0.80855(19) 0.08122(15) 0.30501(16) 0.0213(6) Uani 1 1 d . . . . . C51 C 0.7426(2) 0.05533(19) 0.35513(19) 0.0240(7) Uani 1 1 d . . . . . H51A H 0.705476 0.026068 0.327143 0.029 Uiso 1 1 calc R U . . . H51B H 0.710630 0.094517 0.372327 0.029 Uiso 1 1 calc R U . . . C52 C 0.7720(2) 0.0157(2) 0.4202(2) 0.0266(8) Uani 1 1 d . . . . . H52A H 0.804370 0.045646 0.451816 0.032 Uiso 1 1 calc R U . . . H52B H 0.807286 -0.021987 0.404338 0.032 Uiso 1 1 calc R U . . . C53 C 0.6995(2) -0.0121(2) 0.4614(2) 0.0296(8) Uani 1 1 d . . . . . H53A H 0.665515 -0.039191 0.428258 0.036 Uiso 1 1 calc R U . . . H53B H 0.666067 0.026197 0.478802 0.036 Uiso 1 1 calc R U . . . C54 C 0.7237(3) -0.0561(2) 0.5254(2) 0.0399(10) Uani 1 1 d . . . . . H54A H 0.753553 -0.095823 0.508308 0.060 Uiso 1 1 calc R U . . . H54B H 0.674737 -0.070783 0.551027 0.060 Uiso 1 1 calc R U . . . H54C H 0.758280 -0.029921 0.558016 0.060 Uiso 1 1 calc R U . . . C55 C 0.8620(2) 0.02328(18) 0.2791(2) 0.0246(7) Uani 1 1 d . . . . . H55A H 0.902250 0.041435 0.244673 0.030 Uiso 1 1 calc R U . . . H55B H 0.892278 0.004944 0.320708 0.030 Uiso 1 1 calc R U . . . C56 C 0.8164(2) -0.03413(18) 0.2434(2) 0.0264(8) Uani 1 1 d . . . . . H56A H 0.785260 -0.016463 0.201900 0.032 Uiso 1 1 calc R U . . . H56B H 0.777328 -0.054032 0.277855 0.032 Uiso 1 1 calc R U . . . C57 C 0.8751(3) -0.08840(19) 0.2179(3) 0.0368(9) Uani 1 1 d . . . . . H57A H 0.913039 -0.068358 0.182551 0.044 Uiso 1 1 calc R U . . . H57B H 0.907485 -0.104469 0.259285 0.044 Uiso 1 1 calc R U . . . C58 C 0.8322(3) -0.1485(2) 0.1835(3) 0.0431(11) Uani 1 1 d . . . . . H58A H 0.795821 -0.169479 0.218718 0.065 Uiso 1 1 calc R U . . . H58B H 0.872714 -0.181643 0.167732 0.065 Uiso 1 1 calc R U . . . H58C H 0.800598 -0.133037 0.142090 0.065 Uiso 1 1 calc R U . . . C59 C 0.7659(2) 0.1147(2) 0.2420(2) 0.0269(8) Uani 1 1 d . . . . . H59A H 0.733434 0.153119 0.260489 0.032 Uiso 1 1 calc R U . . . H59B H 0.727449 0.081736 0.220850 0.032 Uiso 1 1 calc R U . . . C60 C 0.8210(3) 0.14084(19) 0.1824(2) 0.0307(8) Uani 1 1 d . . . . . H60A H 0.851009 0.102652 0.160609 0.037 Uiso 1 1 calc R U . . . H60B H 0.861010 0.172973 0.202628 0.037 Uiso 1 1 calc R U . . . C61 C 0.7699(3) 0.1761(2) 0.1253(2) 0.0369(10) Uani 1 1 d . . . . . H61A H 0.729105 0.143985 0.106363 0.044 Uiso 1 1 calc R U . . . H61B H 0.740440 0.214406 0.147522 0.044 Uiso 1 1 calc R U . . . C62 C 0.8212(4) 0.2025(3) 0.0635(3) 0.0500(13) Uani 1 1 d . . . . . H62A H 0.861209 0.234823 0.081783 0.075 Uiso 1 1 calc R U . . . H62B H 0.786032 0.224915 0.028308 0.075 Uiso 1 1 calc R U . . . H62C H 0.849376 0.164588 0.040391 0.075 Uiso 1 1 calc R U . . . C63 C 0.8638(2) 0.13155(18) 0.3437(2) 0.0251(8) Uani 1 1 d . . . . . H63A H 0.892169 0.107512 0.383073 0.030 Uiso 1 1 calc R U . . . H63B H 0.905698 0.147402 0.309483 0.030 Uiso 1 1 calc R U . . . C64 C 0.8212(3) 0.1930(2) 0.3752(2) 0.0295(9) Uani 1 1 d . . . . . H64A H 0.786009 0.178636 0.415510 0.035 Uiso 1 1 calc R U . . . H64B H 0.786297 0.213925 0.338027 0.035 Uiso 1 1 calc R U . . . C65 C 0.8827(3) 0.2445(2) 0.4018(3) 0.0377(10) Uani 1 1 d . . . . . H65A H 0.919238 0.257110 0.361771 0.045 Uiso 1 1 calc R U . . . H65B H 0.916249 0.223703 0.440024 0.045 Uiso 1 1 calc R U . . . C66 C 0.8423(3) 0.3079(2) 0.4311(3) 0.0437(11) Uani 1 1 d . . . . . H66A H 0.809232 0.328751 0.393431 0.066 Uiso 1 1 calc R U . . . H66B H 0.884141 0.339857 0.446935 0.066 Uiso 1 1 calc R U . . . H66C H 0.807618 0.295844 0.471943 0.066 Uiso 1 1 calc R U . . . N71 N 0.18631(19) 0.42683(16) 0.79143(17) 0.0245(6) Uani 1 1 d . . . . . C71 C 0.2336(2) 0.40684(18) 0.7250(2) 0.0255(8) Uani 1 1 d . . . . . H71A H 0.267523 0.367086 0.737005 0.031 Uiso 1 1 calc R U . . . H71B H 0.270880 0.444372 0.712654 0.031 Uiso 1 1 calc R U . . . C72 C 0.1840(3) 0.3899(2) 0.6589(2) 0.0350(10) Uani 1 1 d . . . . . H72A H 0.149098 0.428854 0.646269 0.042 Uiso 1 1 calc R U . . . H72B H 0.148393 0.350761 0.669297 0.042 Uiso 1 1 calc R U . . . C73 C 0.2395(3) 0.3731(2) 0.5958(2) 0.0338(9) Uani 1 1 d . . . . . H73A H 0.206190 0.370290 0.551692 0.041 Uiso 1 1 calc R U . . . H73B H 0.278699 0.410559 0.589426 0.041 Uiso 1 1 calc R U . . . C74 C 0.2866(3) 0.3076(2) 0.6040(3) 0.0500(13) Uani 1 1 d . . . . . H74A H 0.320894 0.310097 0.646951 0.075 Uiso 1 1 calc R U . . . H74B H 0.320737 0.300549 0.561599 0.075 Uiso 1 1 calc R U . . . H74C H 0.248419 0.269805 0.608862 0.075 Uiso 1 1 calc R U . . . C75 C 0.1299(2) 0.48604(18) 0.7767(2) 0.0274(8) Uani 1 1 d . . . . . H75A H 0.101002 0.497595 0.821660 0.033 Uiso 1 1 calc R U . . . H75B H 0.088625 0.471644 0.741159 0.033 Uiso 1 1 calc R U . . . C76 C 0.1719(3) 0.54936(19) 0.7486(2) 0.0319(9) Uani 1 1 d . . . . . H76A H 0.216855 0.561885 0.781291 0.038 Uiso 1 1 calc R U . . . H76B H 0.195245 0.540103 0.700611 0.038 Uiso 1 1 calc R U . . . C77 C 0.1122(3) 0.6075(2) 0.7434(3) 0.0477(13) Uani 1 1 d . . . . . H77A H 0.089783 0.617287 0.791600 0.057 Uiso 1 1 calc R U . . . H77B H 0.066594 0.594442 0.711658 0.057 Uiso 1 1 calc R U . . . C78 C 0.1527(3) 0.6711(2) 0.7137(4) 0.0541(12) Uani 1 1 d . . . . . H78A H 0.195759 0.685736 0.746576 0.081 Uiso 1 1 calc R U . . . H78B H 0.112176 0.707089 0.708989 0.081 Uiso 1 1 calc R U . . . H78C H 0.176246 0.661214 0.666502 0.081 Uiso 1 1 calc R U . . . C79 C 0.1341(2) 0.36820(17) 0.8176(2) 0.0258(8) Uani 1 1 d . . . . . H79A H 0.098614 0.384843 0.856761 0.031 Uiso 1 1 calc R U . . . H79B H 0.098443 0.353629 0.777696 0.031 Uiso 1 1 calc R U . . . C80 C 0.1803(3) 0.3070(2) 0.8448(2) 0.0319(9) Uani 1 1 d . . . . . H80A H 0.221123 0.293177 0.808603 0.038 Uiso 1 1 calc R U . . . H80B H 0.209523 0.318965 0.889530 0.038 Uiso 1 1 calc R U . . . C81 C 0.1235(3) 0.2486(2) 0.8594(3) 0.0357(10) Uani 1 1 d . . . . . H81A H 0.097258 0.234690 0.813913 0.043 Uiso 1 1 calc R U . . . H81B H 0.080226 0.263680 0.892743 0.043 Uiso 1 1 calc R U . . . C82 C 0.1670(3) 0.1882(2) 0.8919(3) 0.0415(11) Uani 1 1 d . . . . . H82A H 0.210648 0.173633 0.859539 0.062 Uiso 1 1 calc R U . . . H82B H 0.128363 0.151048 0.898527 0.062 Uiso 1 1 calc R U . . . H82C H 0.190207 0.200938 0.938407 0.062 Uiso 1 1 calc R U . . . C83 C 0.2491(2) 0.44608(19) 0.8476(2) 0.0242(7) Uani 1 1 d . . . . . H83A H 0.284336 0.481761 0.827148 0.029 Uiso 1 1 calc R U . . . H83B H 0.283735 0.406118 0.856917 0.029 Uiso 1 1 calc R U . . . C84 C 0.2162(3) 0.4712(2) 0.9191(2) 0.0310(8) Uani 1 1 d . . . . . H84A H 0.185916 0.513895 0.911966 0.037 Uiso 1 1 calc R U . . . H84B H 0.178667 0.437286 0.939731 0.037 Uiso 1 1 calc R U . . . C85 C 0.2871(3) 0.4828(2) 0.9698(2) 0.0325(9) Uani 1 1 d . . . . . H85A H 0.314301 0.439028 0.978986 0.039 Uiso 1 1 calc R U . . . H85B H 0.326977 0.512893 0.946010 0.039 Uiso 1 1 calc R U . . . C86 C 0.2634(3) 0.5137(3) 1.0408(2) 0.0477(12) Uani 1 1 d . . . . . H86A H 0.232812 0.555506 1.032256 0.072 Uiso 1 1 calc R U . . . H86B H 0.312399 0.524013 1.068561 0.072 Uiso 1 1 calc R U . . . H86C H 0.229466 0.481792 1.067599 0.072 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01837(6) 0.02442(7) 0.02331(6) 0.00429(6) -0.00118(6) -0.00241(5) S1 0.0299(5) 0.0264(5) 0.0266(5) 0.0060(3) 0.0037(3) -0.0043(4) S2 0.0366(6) 0.0283(5) 0.0249(4) 0.0056(4) 0.0035(4) -0.0053(4) S3 0.0364(5) 0.0254(5) 0.0272(5) 0.0044(3) 0.0043(4) -0.0028(4) S4 0.0296(5) 0.0300(5) 0.0249(4) 0.0041(4) 0.0028(4) -0.0055(4) C1 0.022(2) 0.028(2) 0.0291(19) 0.0037(16) -0.0039(15) -0.0013(15) C2 0.0161(18) 0.029(2) 0.0278(18) 0.0031(15) -0.0025(14) 0.0005(15) C3 0.024(2) 0.039(2) 0.0262(17) 0.0015(15) -0.0010(15) -0.0013(17) C4 0.030(2) 0.039(2) 0.035(2) -0.0054(18) -0.0037(18) 0.0045(18) C5 0.039(3) 0.030(2) 0.047(2) -0.0023(18) -0.006(2) 0.0048(19) C6 0.036(2) 0.030(2) 0.037(2) 0.0047(18) -0.0046(18) -0.0019(17) C11 0.0165(18) 0.030(2) 0.0290(19) 0.0037(16) -0.0033(14) 0.0025(15) C12 0.0153(18) 0.032(2) 0.0259(17) 0.0021(15) -0.0054(14) 0.0013(15) C13 0.026(2) 0.025(2) 0.035(2) 0.0049(16) -0.0065(17) 0.0000(16) C14 0.024(2) 0.028(2) 0.043(2) -0.0050(18) -0.0051(17) 0.0041(16) C15 0.024(2) 0.036(2) 0.035(2) -0.0050(17) 0.0016(16) 0.0036(17) C16 0.021(2) 0.041(2) 0.0281(18) -0.0023(17) 0.0011(15) 0.0022(17) Au2 0.02126(6) 0.02345(7) 0.02581(7) 0.00276(7) 0.00253(7) 0.00216(5) C21 0.019(2) 0.039(2) 0.033(2) -0.0045(18) 0.0046(16) 0.0002(16) C22 0.0193(19) 0.036(2) 0.034(2) -0.0038(17) 0.0022(16) 0.0015(17) C23 0.027(2) 0.057(3) 0.034(2) -0.004(2) -0.0016(17) 0.003(2) C24 0.026(2) 0.070(3) 0.039(2) -0.019(2) 0.0019(18) -0.006(2) C25 0.030(2) 0.055(3) 0.049(3) -0.024(2) 0.017(2) -0.012(2) C26 0.032(2) 0.038(2) 0.045(2) -0.0083(19) 0.012(2) -0.0033(19) C31 0.0185(19) 0.031(2) 0.035(2) -0.0072(17) 0.0090(15) -0.0026(16) C32 0.022(2) 0.033(2) 0.0328(19) -0.0032(16) 0.0068(16) -0.0026(16) C33 0.030(2) 0.053(3) 0.031(2) -0.0031(19) 0.0025(18) -0.008(2) C34 0.032(3) 0.067(3) 0.035(2) -0.016(2) 0.0049(19) -0.012(2) C35 0.028(2) 0.052(3) 0.058(3) -0.027(3) 0.010(2) -0.011(2) C36 0.022(2) 0.036(2) 0.057(3) -0.012(2) 0.0047(19) -0.0044(17) S11 0.0347(5) 0.0241(5) 0.0343(6) 0.0015(4) -0.0002(4) 0.0025(4) S12 0.0499(7) 0.0324(6) 0.0302(5) 0.0041(5) -0.0076(5) 0.0058(5) S13 0.0512(7) 0.0239(5) 0.0347(6) 0.0041(4) 0.0017(4) 0.0034(4) S14 0.0406(6) 0.0294(5) 0.0255(4) 0.0043(4) 0.0027(4) 0.0062(5) N51 0.0179(16) 0.0229(15) 0.0232(14) -0.0018(12) 0.0000(12) -0.0006(12) C51 0.0188(18) 0.0269(18) 0.0264(17) -0.0024(14) 0.0026(14) -0.0023(15) C52 0.023(2) 0.031(2) 0.0259(18) -0.0018(15) 0.0008(15) -0.0018(16) C53 0.026(2) 0.035(2) 0.0271(18) -0.0021(16) 0.0026(16) -0.0054(17) C54 0.048(3) 0.039(2) 0.033(2) 0.0050(18) 0.006(2) -0.005(2) C55 0.0192(18) 0.0261(18) 0.0286(18) -0.0023(14) 0.0023(14) 0.0028(15) C56 0.027(2) 0.0232(18) 0.0290(17) -0.0018(15) -0.0008(15) -0.0001(15) C57 0.035(2) 0.031(2) 0.044(2) -0.006(2) 0.003(2) 0.0055(16) C58 0.055(3) 0.031(2) 0.043(2) -0.008(2) -0.001(2) 0.007(2) C59 0.023(2) 0.0274(19) 0.0303(18) -0.0028(15) -0.0040(15) 0.0000(16) C60 0.035(2) 0.0302(18) 0.0274(18) 0.0017(17) -0.0005(18) -0.0003(16) C61 0.043(3) 0.037(2) 0.031(2) 0.0050(18) -0.0028(19) 0.002(2) C62 0.069(4) 0.049(3) 0.031(2) 0.007(2) 0.004(2) 0.003(3) C63 0.0191(19) 0.028(2) 0.0283(17) -0.0032(15) -0.0025(14) -0.0045(15) C64 0.022(2) 0.030(2) 0.036(2) -0.0066(16) -0.0015(16) -0.0042(16) C65 0.026(2) 0.037(2) 0.049(3) -0.013(2) -0.0016(19) -0.0070(19) C66 0.042(3) 0.035(2) 0.054(3) -0.014(2) -0.001(2) -0.007(2) N71 0.0165(15) 0.0267(15) 0.0302(16) -0.0021(13) -0.0054(13) 0.0001(13) C71 0.0178(17) 0.0304(19) 0.0283(19) -0.0031(15) -0.0045(15) -0.0027(14) C72 0.032(2) 0.039(2) 0.034(2) -0.0012(17) -0.0076(17) -0.0025(19) C73 0.039(3) 0.036(2) 0.0271(19) -0.0003(16) -0.0071(17) -0.0019(18) C74 0.062(4) 0.051(3) 0.037(2) -0.009(2) -0.011(2) 0.016(2) C75 0.0217(19) 0.0242(19) 0.036(2) 0.0011(15) -0.0087(16) 0.0030(15) C76 0.030(2) 0.028(2) 0.038(2) 0.0045(17) -0.0034(17) 0.0014(17) C77 0.035(3) 0.026(2) 0.082(4) 0.007(2) -0.017(2) -0.0016(19) C78 0.070(3) 0.026(2) 0.066(3) 0.006(2) -0.003(3) 0.003(2) C79 0.0179(18) 0.0257(19) 0.0339(19) 0.0009(15) -0.0006(15) -0.0032(14) C80 0.023(2) 0.030(2) 0.043(2) 0.0053(17) -0.0073(17) -0.0016(16) C81 0.023(2) 0.030(2) 0.054(3) 0.0003(19) -0.0006(19) -0.0024(17) C82 0.043(3) 0.030(2) 0.051(3) 0.0083(19) -0.001(2) -0.006(2) C83 0.0166(18) 0.0265(18) 0.0294(18) -0.0008(14) -0.0043(14) 0.0011(15) C84 0.022(2) 0.035(2) 0.036(2) -0.0041(17) -0.0024(16) 0.0010(17) C85 0.027(2) 0.044(2) 0.0265(19) -0.0006(17) 0.0018(16) -0.0011(18) C86 0.046(3) 0.068(3) 0.030(2) -0.009(2) -0.004(2) -0.004(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 0.0000 0.0000 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 S2 Au1 S1 89.84(3) . . ? S2 Au1 S3 89.56(3) . . ? S1 Au1 S3 176.63(4) . . ? S2 Au1 S4 179.42(4) . . ? S1 Au1 S4 90.39(3) . . ? S3 Au1 S4 90.24(3) . . ? C1 S1 Au1 103.17(13) . . ? C2 S2 Au1 103.13(13) . . ? C12 S3 Au1 102.54(14) . . ? C11 S4 Au1 102.78(14) . . ? C2 C1 C6 119.7(4) . . ? C2 C1 S1 121.4(3) . . ? C6 C1 S1 118.8(3) . . ? C1 C2 C3 119.4(4) . . ? C1 C2 S2 122.3(3) . . ? C3 C2 S2 118.3(3) . . ? C4 C3 C2 120.3(4) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C5 C4 C3 119.9(4) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 120.5(4) . . ? C4 C5 H5 119.7 . . ? C6 C5 H5 119.7 . . ? C5 C6 C1 120.2(4) . . ? C5 C6 H6 119.9 . . ? C1 C6 H6 119.9 . . ? C12 C11 C16 119.3(4) . . ? C12 C11 S4 121.5(3) . . ? C16 C11 S4 119.2(3) . . ? C11 C12 C13 118.8(4) . . ? C11 C12 S3 122.9(3) . . ? C13 C12 S3 118.3(3) . . ? C14 C13 C12 121.2(4) . . ? C14 C13 H13 119.4 . . ? C12 C13 H13 119.4 . . ? C13 C14 C15 119.6(4) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? C16 C15 C14 120.5(4) . . ? C16 C15 H15 119.7 . . ? C14 C15 H15 119.7 . . ? C15 C16 C11 120.5(4) . . ? C15 C16 H16 119.7 . . ? C11 C16 H16 119.7 . . ? S13 Au2 S12 89.53(4) . . ? S13 Au2 S14 89.86(4) . . ? S12 Au2 S14 178.77(5) . . ? S13 Au2 S11 176.58(4) . . ? S12 Au2 S11 90.18(4) . . ? S14 Au2 S11 90.48(4) . . ? C22 C21 C26 119.4(4) . . ? C22 C21 S11 122.0(3) . . ? C26 C21 S11 118.6(4) . . ? C21 C22 C23 119.6(4) . . ? C21 C22 S12 122.6(3) . . ? C23 C22 S12 117.8(4) . . ? C24 C23 C22 120.5(5) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C25 C24 C23 120.1(5) . . ? C25 C24 H24 120.0 . . ? C23 C24 H24 120.0 . . ? C24 C25 C26 120.0(4) . . ? C24 C25 H25 120.0 . . ? C26 C25 H25 120.0 . . ? C25 C26 C21 120.4(5) . . ? C25 C26 H26 119.8 . . ? C21 C26 H26 119.8 . . ? C32 C31 C36 119.2(4) . . ? C32 C31 S13 122.4(3) . . ? C36 C31 S13 118.4(4) . . ? C31 C32 C33 119.7(4) . . ? C31 C32 S14 121.2(3) . . ? C33 C32 S14 119.1(3) . . ? C34 C33 C32 120.4(5) . . ? C34 C33 H33 119.8 . . ? C32 C33 H33 119.8 . . ? C35 C34 C33 120.0(4) . . ? C35 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? C34 C35 C36 120.6(4) . . ? C34 C35 H35 119.7 . . ? C36 C35 H35 119.7 . . ? C35 C36 C31 120.2(5) . . ? C35 C36 H36 119.9 . . ? C31 C36 H36 119.9 . . ? C21 S11 Au2 102.51(16) . . ? C22 S12 Au2 102.45(15) . . ? C31 S13 Au2 103.21(15) . . ? C32 S14 Au2 103.09(14) . . ? C59 N51 C51 106.9(3) . . ? C59 N51 C55 110.5(3) . . ? C51 N51 C55 110.7(3) . . ? C59 N51 C63 110.8(3) . . ? C51 N51 C63 110.8(3) . . ? C55 N51 C63 107.2(3) . . ? N51 C51 C52 115.8(3) . . ? N51 C51 H51A 108.3 . . ? C52 C51 H51A 108.3 . . ? N51 C51 H51B 108.3 . . ? C52 C51 H51B 108.3 . . ? H51A C51 H51B 107.4 . . ? C51 C52 C53 109.7(3) . . ? C51 C52 H52A 109.7 . . ? C53 C52 H52A 109.7 . . ? C51 C52 H52B 109.7 . . ? C53 C52 H52B 109.7 . . ? H52A C52 H52B 108.2 . . ? C52 C53 C54 113.2(4) . . ? C52 C53 H53A 108.9 . . ? C54 C53 H53A 108.9 . . ? C52 C53 H53B 108.9 . . ? C54 C53 H53B 108.9 . . ? H53A C53 H53B 107.8 . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C56 C55 N51 114.6(3) . . ? C56 C55 H55A 108.6 . . ? N51 C55 H55A 108.6 . . ? C56 C55 H55B 108.6 . . ? N51 C55 H55B 108.6 . . ? H55A C55 H55B 107.6 . . ? C55 C56 C57 110.6(3) . . ? C55 C56 H56A 109.5 . . ? C57 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? C57 C56 H56B 109.5 . . ? H56A C56 H56B 108.1 . . ? C58 C57 C56 112.8(4) . . ? C58 C57 H57A 109.0 . . ? C56 C57 H57A 109.0 . . ? C58 C57 H57B 109.0 . . ? C56 C57 H57B 109.0 . . ? H57A C57 H57B 107.8 . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? N51 C59 C60 115.8(3) . . ? N51 C59 H59A 108.3 . . ? C60 C59 H59A 108.3 . . ? N51 C59 H59B 108.3 . . ? C60 C59 H59B 108.3 . . ? H59A C59 H59B 107.4 . . ? C59 C60 C61 109.6(4) . . ? C59 C60 H60A 109.7 . . ? C61 C60 H60A 109.7 . . ? C59 C60 H60B 109.8 . . ? C61 C60 H60B 109.8 . . ? H60A C60 H60B 108.2 . . ? C62 C61 C60 112.3(4) . . ? C62 C61 H61A 109.1 . . ? C60 C61 H61A 109.1 . . ? C62 C61 H61B 109.1 . . ? C60 C61 H61B 109.1 . . ? H61A C61 H61B 107.9 . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C64 C63 N51 115.3(3) . . ? C64 C63 H63A 108.5 . . ? N51 C63 H63A 108.5 . . ? C64 C63 H63B 108.5 . . ? N51 C63 H63B 108.5 . . ? H63A C63 H63B 107.5 . . ? C63 C64 C65 110.7(4) . . ? C63 C64 H64A 109.5 . . ? C65 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? C65 C64 H64B 109.5 . . ? H64A C64 H64B 108.1 . . ? C64 C65 C66 112.3(4) . . ? C64 C65 H65A 109.1 . . ? C66 C65 H65A 109.1 . . ? C64 C65 H65B 109.1 . . ? C66 C65 H65B 109.1 . . ? H65A C65 H65B 107.9 . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C71 N71 C83 106.2(3) . . ? C71 N71 C75 111.6(3) . . ? C83 N71 C75 110.3(3) . . ? C71 N71 C79 110.7(3) . . ? C83 N71 C79 110.7(3) . . ? C75 N71 C79 107.4(3) . . ? N71 C71 C72 116.4(3) . . ? N71 C71 H71A 108.2 . . ? C72 C71 H71A 108.2 . . ? N71 C71 H71B 108.2 . . ? C72 C71 H71B 108.2 . . ? H71A C71 H71B 107.3 . . ? C71 C72 C73 110.6(4) . . ? C71 C72 H72A 109.5 . . ? C73 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? C73 C72 H72B 109.5 . . ? H72A C72 H72B 108.1 . . ? C74 C73 C72 114.5(4) . . ? C74 C73 H73A 108.6 . . ? C72 C73 H73A 108.6 . . ? C74 C73 H73B 108.6 . . ? C72 C73 H73B 108.6 . . ? H73A C73 H73B 107.6 . . ? C73 C74 H74A 109.5 . . ? C73 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C73 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? N71 C75 C76 114.8(3) . . ? N71 C75 H75A 108.6 . . ? C76 C75 H75A 108.6 . . ? N71 C75 H75B 108.6 . . ? C76 C75 H75B 108.6 . . ? H75A C75 H75B 107.6 . . ? C77 C76 C75 110.6(4) . . ? C77 C76 H76A 109.5 . . ? C75 C76 H76A 109.5 . . ? C77 C76 H76B 109.5 . . ? C75 C76 H76B 109.5 . . ? H76A C76 H76B 108.1 . . ? C76 C77 C78 111.4(4) . . ? C76 C77 H77A 109.3 . . ? C78 C77 H77A 109.3 . . ? C76 C77 H77B 109.3 . . ? C78 C77 H77B 109.3 . . ? H77A C77 H77B 108.0 . . ? C77 C78 H78A 109.5 . . ? C77 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C77 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C80 C79 N71 115.5(3) . . ? C80 C79 H79A 108.4 . . ? N71 C79 H79A 108.4 . . ? C80 C79 H79B 108.4 . . ? N71 C79 H79B 108.4 . . ? H79A C79 H79B 107.5 . . ? C81 C80 C79 111.0(3) . . ? C81 C80 H80A 109.4 . . ? C79 C80 H80A 109.4 . . ? C81 C80 H80B 109.4 . . ? C79 C80 H80B 109.4 . . ? H80A C80 H80B 108.0 . . ? C80 C81 C82 112.3(4) . . ? C80 C81 H81A 109.1 . . ? C82 C81 H81A 109.1 . . ? C80 C81 H81B 109.1 . . ? C82 C81 H81B 109.1 . . ? H81A C81 H81B 107.9 . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? N71 C83 C84 116.3(3) . . ? N71 C83 H83A 108.2 . . ? C84 C83 H83A 108.2 . . ? N71 C83 H83B 108.2 . . ? C84 C83 H83B 108.2 . . ? H83A C83 H83B 107.4 . . ? C85 C84 C83 108.7(3) . . ? C85 C84 H84A 109.9 . . ? C83 C84 H84A 109.9 . . ? C85 C84 H84B 109.9 . . ? C83 C84 H84B 109.9 . . ? H84A C84 H84B 108.3 . . ? C86 C85 C84 114.1(4) . . ? C86 C85 H85A 108.7 . . ? C84 C85 H85A 108.7 . . ? C86 C85 H85B 108.7 . . ? C84 C85 H85B 108.7 . . ? H85A C85 H85B 107.6 . . ? C85 C86 H86A 109.5 . . ? C85 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C85 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 S2 2.3026(10) . ? Au1 S1 2.3048(10) . ? Au1 S3 2.3059(10) . ? Au1 S4 2.3137(10) . ? S1 C1 1.769(4) . ? S2 C2 1.760(4) . ? S3 C12 1.754(4) . ? S4 C11 1.760(4) . ? C1 C2 1.391(5) . ? C1 C6 1.394(6) . ? C2 C3 1.406(5) . ? C3 C4 1.380(6) . ? C3 H3 0.9500 . ? C4 C5 1.380(6) . ? C4 H4 0.9500 . ? C5 C6 1.383(7) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C11 C12 1.401(6) . ? C11 C16 1.404(6) . ? C12 C13 1.408(6) . ? C13 C14 1.376(6) . ? C13 H13 0.9500 . ? C14 C15 1.387(6) . ? C14 H14 0.9500 . ? C15 C16 1.378(6) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? Au2 S13 2.2967(11) . ? Au2 S12 2.3057(11) . ? Au2 S14 2.3063(10) . ? Au2 S11 2.3073(10) . ? C21 C22 1.382(6) . ? C21 C26 1.400(6) . ? C21 S11 1.766(4) . ? C22 C23 1.404(6) . ? C22 S12 1.761(4) . ? C23 C24 1.382(7) . ? C23 H23 0.9500 . ? C24 C25 1.375(8) . ? C24 H24 0.9500 . ? C25 C26 1.392(7) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C31 C32 1.398(6) . ? C31 C36 1.402(6) . ? C31 S13 1.752(4) . ? C32 C33 1.396(6) . ? C32 S14 1.765(4) . ? C33 C34 1.384(7) . ? C33 H33 0.9500 . ? C34 C35 1.377(8) . ? C34 H34 0.9500 . ? C35 C36 1.381(8) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? N51 C59 1.520(5) . ? N51 C51 1.520(5) . ? N51 C55 1.523(5) . ? N51 C63 1.529(4) . ? C51 C52 1.521(5) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.523(5) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.530(6) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C56 1.515(5) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.520(5) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C58 1.522(6) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 C60 1.522(6) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 C61 1.525(6) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 C62 1.519(6) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 C64 1.520(5) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.520(6) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 C66 1.520(6) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? N71 C71 1.514(5) . ? N71 C83 1.519(5) . ? N71 C75 1.519(5) . ? N71 C79 1.523(5) . ? C71 C72 1.513(5) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 C73 1.525(6) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 C74 1.516(6) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 C76 1.523(5) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 C77 1.516(6) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 C78 1.526(7) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 C80 1.517(5) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 C81 1.511(6) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 C82 1.518(6) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 C84 1.520(5) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 C85 1.519(5) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 C86 1.507(6) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Au1 S1 C1 C2 -3.5(3) . . . . ? Au1 S1 C1 C6 176.2(3) . . . . ? C6 C1 C2 C3 0.7(6) . . . . ? S1 C1 C2 C3 -179.6(3) . . . . ? C6 C1 C2 S2 -178.3(3) . . . . ? S1 C1 C2 S2 1.3(5) . . . . ? Au1 S2 C2 C1 1.6(3) . . . . ? Au1 S2 C2 C3 -177.4(3) . . . . ? C1 C2 C3 C4 -1.1(6) . . . . ? S2 C2 C3 C4 178.0(3) . . . . ? C2 C3 C4 C5 0.9(6) . . . . ? C3 C4 C5 C6 -0.2(7) . . . . ? C4 C5 C6 C1 -0.1(7) . . . . ? C2 C1 C6 C5 -0.1(6) . . . . ? S1 C1 C6 C5 -179.8(4) . . . . ? Au1 S4 C11 C12 -0.3(3) . . . . ? Au1 S4 C11 C16 -179.3(3) . . . . ? C16 C11 C12 C13 -1.3(6) . . . . ? S4 C11 C12 C13 179.7(3) . . . . ? C16 C11 C12 S3 177.9(3) . . . . ? S4 C11 C12 S3 -1.1(5) . . . . ? Au1 S3 C12 C11 1.8(3) . . . . ? Au1 S3 C12 C13 -179.0(3) . . . . ? C11 C12 C13 C14 2.4(6) . . . . ? S3 C12 C13 C14 -176.9(3) . . . . ? C12 C13 C14 C15 -1.7(6) . . . . ? C13 C14 C15 C16 -0.1(6) . . . . ? C14 C15 C16 C11 1.2(6) . . . . ? C12 C11 C16 C15 -0.5(6) . . . . ? S4 C11 C16 C15 178.6(3) . . . . ? C26 C21 C22 C23 0.6(6) . . . . ? S11 C21 C22 C23 -178.4(3) . . . . ? C26 C21 C22 S12 -179.7(3) . . . . ? S11 C21 C22 S12 1.2(5) . . . . ? C21 C22 C23 C24 0.2(7) . . . . ? S12 C22 C23 C24 -179.5(4) . . . . ? C22 C23 C24 C25 -0.4(7) . . . . ? C23 C24 C25 C26 -0.2(7) . . . . ? C24 C25 C26 C21 1.1(7) . . . . ? C22 C21 C26 C25 -1.3(6) . . . . ? S11 C21 C26 C25 177.8(3) . . . . ? C36 C31 C32 C33 -0.3(6) . . . . ? S13 C31 C32 C33 -178.7(3) . . . . ? C36 C31 C32 S14 177.6(3) . . . . ? S13 C31 C32 S14 -0.8(5) . . . . ? C31 C32 C33 C34 1.6(7) . . . . ? S14 C32 C33 C34 -176.3(4) . . . . ? C32 C33 C34 C35 -1.8(7) . . . . ? C33 C34 C35 C36 0.8(7) . . . . ? C34 C35 C36 C31 0.5(7) . . . . ? C32 C31 C36 C35 -0.7(6) . . . . ? S13 C31 C36 C35 177.7(3) . . . . ? C22 C21 S11 Au2 2.6(4) . . . . ? C26 C21 S11 Au2 -176.4(3) . . . . ? C21 C22 S12 Au2 -4.3(4) . . . . ? C23 C22 S12 Au2 175.3(3) . . . . ? C32 C31 S13 Au2 3.9(4) . . . . ? C36 C31 S13 Au2 -174.5(3) . . . . ? C31 C32 S14 Au2 -2.8(4) . . . . ? C33 C32 S14 Au2 175.1(3) . . . . ? C59 N51 C51 C52 176.3(3) . . . . ? C55 N51 C51 C52 55.9(4) . . . . ? C63 N51 C51 C52 -62.9(4) . . . . ? N51 C51 C52 C53 -175.0(3) . . . . ? C51 C52 C53 C54 176.7(3) . . . . ? C59 N51 C55 C56 -62.9(4) . . . . ? C51 N51 C55 C56 55.3(4) . . . . ? C63 N51 C55 C56 176.2(3) . . . . ? N51 C55 C56 C57 178.6(3) . . . . ? C55 C56 C57 C58 178.2(4) . . . . ? C51 N51 C59 C60 -176.5(3) . . . . ? C55 N51 C59 C60 -56.0(4) . . . . ? C63 N51 C59 C60 62.7(4) . . . . ? N51 C59 C60 C61 -177.1(3) . . . . ? C59 C60 C61 C62 -179.0(4) . . . . ? C59 N51 C63 C64 60.5(4) . . . . ? C51 N51 C63 C64 -58.0(4) . . . . ? C55 N51 C63 C64 -178.8(3) . . . . ? N51 C63 C64 C65 -171.1(3) . . . . ? C63 C64 C65 C66 177.9(4) . . . . ? C83 N71 C71 C72 -175.9(3) . . . . ? C75 N71 C71 C72 -55.7(4) . . . . ? C79 N71 C71 C72 63.8(4) . . . . ? N71 C71 C72 C73 178.1(3) . . . . ? C71 C72 C73 C74 68.4(5) . . . . ? C71 N71 C75 C76 -57.6(4) . . . . ? C83 N71 C75 C76 60.2(4) . . . . ? C79 N71 C75 C76 -179.0(3) . . . . ? N71 C75 C76 C77 -173.8(4) . . . . ? C75 C76 C77 C78 -178.7(4) . . . . ? C71 N71 C79 C80 65.8(4) . . . . ? C83 N71 C79 C80 -51.6(4) . . . . ? C75 N71 C79 C80 -172.2(3) . . . . ? N71 C79 C80 C81 -172.0(3) . . . . ? C79 C80 C81 C82 -175.8(4) . . . . ? C71 N71 C83 C84 177.5(3) . . . . ? C75 N71 C83 C84 56.5(4) . . . . ? C79 N71 C83 C84 -62.3(4) . . . . ? N71 C83 C84 C85 175.8(3) . . . . ? C83 C84 C85 C86 174.9(4) . . . . ?