#------------------------------------------------------------------------------ #$Date: 2024-06-22 01:16:25 +0300 (Sat, 22 Jun 2024) $ #$Revision: 292518 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571959.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_1571959 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_compound_source 'synthesis as described' _chemical_formula_moiety 'C16 H36 N, C9 H7 Au N3 S6' _chemical_formula_sum 'C25 H43 Au N4 S6' _chemical_formula_weight 788.96 _chemical_name_common (Bu4N)[Au(pzdt)(Et-thiazdt)] _chemical_name_systematic Tetrabutylammonium,(pyrazine-2,3-dithiolate)(N-Ethyl-thiazoline-2-one-4,5-dithiolate)aurate _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_update_record ; 2024-04-16 deposited with the CCDC. 2024-06-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 107.327(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 20.4897(19) _cell_length_b 12.2891(13) _cell_length_c 26.698(2) _cell_measurement_reflns_used 9728 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.4805 _cell_measurement_theta_min 2.6617 _cell_measurement_wavelength 0.710730 _cell_volume 6417.5(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, 2021)' _computing_structure_refinement 'SHELXL-2019_2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 150(2) _diffrn_detector CMOS-PHOTON70 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'D8 VENTURE Bruker AXS' _diffrn_measurement_method 'rotation images' _diffrn_orient_matrix_UB_11 -0.0168686 _diffrn_orient_matrix_UB_12 0.0731112 _diffrn_orient_matrix_UB_13 0.0069930 _diffrn_orient_matrix_UB_21 -0.0459420 _diffrn_orient_matrix_UB_22 -0.0166775 _diffrn_orient_matrix_UB_23 -0.0250313 _diffrn_orient_matrix_UB_31 -0.0147839 _diffrn_orient_matrix_UB_32 -0.0315941 _diffrn_orient_matrix_UB_33 0.0293956 _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 0.0415 _diffrn_reflns_av_unetI/netI 0.0257 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 98440 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.501 _diffrn_reflns_theta_min 2.152 _diffrn_source_current 1.00 _diffrn_source_power 50.0 _diffrn_source_voltage 50.00 _exptl_absorpt_coefficient_mu 4.997 _exptl_absorpt_correction_T_max 0.840 _exptl_absorpt_correction_T_min 0.744 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA] ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.633 _exptl_crystal_description prism _exptl_crystal_F_000 3168 _exptl_crystal_size_max 0.090 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.035 _refine_diff_density_max 1.677 _refine_diff_density_min -1.171 _refine_diff_density_rms 0.085 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 650 _refine_ls_number_reflns 14669 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0318 _refine_ls_R_factor_gt 0.0238 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+8.5926P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0494 _refine_ls_wR_factor_ref 0.0519 _reflns_number_gt 12559 _reflns_number_total 14669 _reflns_threshold_expression >2sigma(I) _cod_data_source_file d4sc03238a2.cif _cod_data_source_block HK149_3 _cod_original_cell_volume 6417.4(11) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1571959 _shelx_res_file ; TITL HK149 [Space group= P2(1)/c] job.res created by SHELXL-2019/2 at 10:00:42 on 19-Dec-2022 CELL 0.71073 20.4897 12.2891 26.6975 90.000 107.327 90.000 ZERR 8.00 0.0019 0.0013 0.0024 0.000 0.004 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N AU S UNIT 200 344 32 8 48 MERG 2 EXYZ C50A C50B EADP C50A C50B EXYZ C51A C51B EADP C51A C51B C52A C52B C53A C53B EXYZ C52A C52B OMIT -2 0 2 OMIT 2 0 0 OMIT 1 1 0 OMIT -1 1 1 OMIT -1 1 2 FMAP 2 PLAN 20 SIZE 0.04 0.06 0.09 ACTA BOND $H CONF LIST 4 WPDB -2 L.S. 4 TEMP -123.00 WGHT 0.014200 8.592600 FVAR 0.09572 0.50926 AU1 4 0.612709 0.111218 0.180856 11.00000 0.02130 0.02715 = 0.01985 0.00129 0.00319 -0.00496 S1 5 0.520552 0.228688 0.159354 11.00000 0.02514 0.03423 = 0.02696 -0.00610 0.00252 0.00031 S2 5 0.655715 0.195408 0.261074 11.00000 0.03169 0.04733 = 0.02607 -0.00860 -0.00082 -0.00136 S3 5 0.567927 0.036634 0.098357 11.00000 0.03387 0.03167 = 0.02377 -0.00354 -0.00530 0.01169 S4 5 0.703452 -0.012618 0.202576 11.00000 0.02514 0.03261 = 0.02454 0.00315 -0.00345 -0.00228 S5 5 0.723889 -0.204238 0.133004 11.00000 0.02210 0.03396 = 0.03152 0.00816 0.00195 0.00596 S6 5 0.667690 -0.329830 0.032471 11.00000 0.03755 0.03136 = 0.03623 0.00179 0.01321 0.00977 C1 1 0.539604 0.316629 0.213317 11.00000 0.02664 0.03268 = 0.03096 -0.00467 0.01275 -0.00900 N2 3 0.496040 0.398266 0.210537 11.00000 0.03057 0.04003 = 0.04177 -0.00873 0.01291 -0.00606 C3 1 0.508212 0.463579 0.252653 11.00000 0.03631 0.03956 = 0.05278 -0.01673 0.01870 -0.00641 AFIX 43 H3 2 0.478230 0.522781 0.252210 11.00000 -1.20000 AFIX 0 C4 1 0.563310 0.446571 0.296551 11.00000 0.05093 0.04474 = 0.04356 -0.02148 0.01763 -0.01167 AFIX 43 H4 2 0.569422 0.493448 0.325886 11.00000 -1.20000 AFIX 0 N5 3 0.608513 0.366301 0.299295 11.00000 0.04651 0.04749 = 0.03302 -0.01534 0.00759 -0.00857 C6 1 0.597038 0.301042 0.257849 11.00000 0.02968 0.03740 = 0.03062 -0.00526 0.01044 -0.00945 C7 1 0.680665 -0.089930 0.145024 11.00000 0.02243 0.02520 = 0.02648 0.00599 0.00280 -0.00164 C8 1 0.625377 -0.070001 0.103230 11.00000 0.02327 0.02420 = 0.02170 0.00363 0.00380 0.00106 N9 3 0.617362 -0.145092 0.062496 11.00000 0.02117 0.02563 = 0.02249 0.00298 0.00448 0.00339 C10 1 0.557035 -0.144427 0.016188 11.00000 0.02695 0.02877 = 0.01992 0.00170 0.00144 0.00575 AFIX 23 H10A 2 0.567206 -0.184404 -0.012808 11.00000 -1.20000 H10B 2 0.545210 -0.068529 0.004570 11.00000 -1.20000 AFIX 0 C11 1 0.497148 -0.197346 0.028930 11.00000 0.02779 0.03704 = 0.03685 -0.00381 0.00224 -0.00226 AFIX 137 H11A 2 0.505778 -0.275510 0.034498 11.00000 -1.50000 H11B 2 0.455460 -0.186163 -0.000299 11.00000 -1.50000 H11C 2 0.491448 -0.164613 0.060839 11.00000 -1.50000 AFIX 0 C12 1 0.664980 -0.224978 0.071935 11.00000 0.02229 0.02933 = 0.02795 0.00888 0.01080 0.00103 AU2 4 0.889627 0.591061 0.325455 11.00000 0.01926 0.02262 = 0.01956 -0.00201 0.00449 0.00001 S11 5 0.845276 0.677423 0.245842 11.00000 0.02760 0.03820 = 0.02408 0.00548 -0.00050 -0.00581 S12 5 0.981460 0.708607 0.346561 11.00000 0.02340 0.03307 = 0.02830 0.00577 0.00107 -0.00572 S13 5 0.797456 0.470362 0.304967 11.00000 0.02321 0.02830 = 0.02149 0.00027 -0.00133 -0.00387 S14 5 0.937046 0.511538 0.406906 11.00000 0.02738 0.03268 = 0.02372 0.00346 -0.00255 -0.01138 S15 5 0.776328 0.279501 0.374152 11.00000 0.02393 0.02887 = 0.02272 -0.00304 0.00318 -0.00765 S16 5 0.830321 0.152467 0.473754 11.00000 0.04080 0.03023 = 0.02534 -0.00004 0.01116 -0.00831 C21 1 0.904048 0.782770 0.249229 11.00000 0.02625 0.03012 = 0.02872 0.00290 0.00837 0.00183 N22 3 0.891520 0.850108 0.208156 11.00000 0.03869 0.04299 = 0.03775 0.01557 0.00280 -0.00325 C23 1 0.936063 0.931291 0.211325 11.00000 0.03947 0.04122 = 0.04825 0.01853 0.00802 -0.00100 AFIX 43 H23 2 0.929026 0.979754 0.182477 11.00000 -1.20000 AFIX 0 C24 1 0.991239 0.947239 0.254388 11.00000 0.03214 0.03094 = 0.04352 0.00453 0.01497 -0.00053 AFIX 43 H24 2 1.020715 1.007207 0.254973 11.00000 -1.20000 AFIX 0 N25 3 1.004823 0.880210 0.295910 11.00000 0.02387 0.02978 = 0.04041 -0.00019 0.01221 -0.00117 C26 1 0.962053 0.797976 0.293220 11.00000 0.02164 0.02749 = 0.02865 0.00073 0.00894 0.00397 C27 1 0.821692 0.391317 0.361928 11.00000 0.02327 0.02378 = 0.02139 -0.00192 0.00397 -0.00173 C28 1 0.877498 0.407916 0.402882 11.00000 0.02201 0.02233 = 0.02013 -0.00078 0.00631 -0.00160 N29 3 0.885536 0.332955 0.443469 11.00000 0.02227 0.02375 = 0.01874 -0.00216 0.00506 -0.00196 C30 1 0.945369 0.332940 0.490338 11.00000 0.02491 0.02779 = 0.01904 -0.00102 0.00109 -0.00142 AFIX 23 H30A 2 0.933766 0.295155 0.519313 11.00000 -1.20000 H30B 2 0.957933 0.408889 0.501464 11.00000 -1.20000 AFIX 0 C31 1 1.005486 0.276962 0.479728 11.00000 0.02682 0.04003 = 0.03554 0.00243 0.00617 0.00549 AFIX 137 H31A 2 0.994421 0.200166 0.471531 11.00000 -1.50000 H31B 2 1.045476 0.282311 0.510846 11.00000 -1.50000 H31C 2 1.015592 0.312065 0.449921 11.00000 -1.50000 AFIX 0 C32 1 0.836088 0.255952 0.434659 11.00000 0.02279 0.02648 = 0.01900 -0.00484 0.00776 -0.00122 N41 3 0.283172 0.309704 0.133197 11.00000 0.02137 0.02857 = 0.02446 -0.00172 0.00904 -0.00172 C42 1 0.259794 0.201875 0.106417 11.00000 0.02866 0.03322 = 0.02965 -0.00297 0.00838 -0.00273 AFIX 23 H42A 2 0.219451 0.215151 0.075653 11.00000 -1.20000 H42B 2 0.244874 0.154703 0.131009 11.00000 -1.20000 AFIX 0 C43 1 0.313162 0.140423 0.088029 11.00000 0.03145 0.03045 = 0.03607 -0.00030 0.01305 0.00149 AFIX 23 H43A 2 0.319115 0.176411 0.056501 11.00000 -1.20000 H43B 2 0.357612 0.142234 0.115905 11.00000 -1.20000 AFIX 0 C44 1 0.291440 0.023396 0.075187 11.00000 0.04571 0.02881 = 0.04355 0.00102 0.01801 -0.00164 AFIX 23 H44A 2 0.293424 -0.015122 0.108177 11.00000 -1.20000 H44B 2 0.243316 0.022421 0.052710 11.00000 -1.20000 AFIX 0 C45 1 0.334697 -0.037821 0.047577 11.00000 0.05027 0.03809 = 0.05878 -0.00569 0.02182 0.00735 AFIX 137 H45A 2 0.330146 -0.003847 0.013495 11.00000 -1.50000 H45B 2 0.319309 -0.113614 0.042278 11.00000 -1.50000 H45C 2 0.382684 -0.035699 0.069054 11.00000 -1.50000 AFIX 0 C46 1 0.341867 0.295168 0.183171 11.00000 0.02563 0.03496 = 0.02869 -0.00121 0.00412 -0.00055 AFIX 23 H46A 2 0.383676 0.278950 0.173207 11.00000 -1.20000 H46B 2 0.349446 0.365435 0.202169 11.00000 -1.20000 AFIX 0 C47 1 0.333865 0.208436 0.220550 11.00000 0.03881 0.04060 = 0.03891 0.00732 0.01195 0.01091 AFIX 23 H47A 2 0.331090 0.136206 0.203621 11.00000 -1.20000 H47B 2 0.290932 0.220536 0.229569 11.00000 -1.20000 AFIX 0 C48 1 0.394034 0.210671 0.270089 11.00000 0.05882 0.06034 = 0.03571 0.01061 0.00786 0.02164 AFIX 23 H48A 2 0.436799 0.200683 0.260570 11.00000 -1.20000 H48B 2 0.396118 0.282920 0.286898 11.00000 -1.20000 AFIX 0 C49 1 0.389810 0.124346 0.308756 11.00000 0.10877 0.09370 = 0.05411 0.03550 0.03975 0.05767 AFIX 137 H49A 2 0.346864 0.132266 0.317491 11.00000 -1.50000 H49B 2 0.428444 0.132016 0.340690 11.00000 -1.50000 H49C 2 0.391363 0.052379 0.293339 11.00000 -1.50000 AFIX 0 PART 1 21. C50A 1 0.307389 0.382232 0.096096 21.00000 0.02821 0.03573 = 0.03361 0.00420 0.01397 0.00042 AFIX 23 H50A 2 0.346111 0.345505 0.088082 21.00000 -1.20000 H50B 2 0.269858 0.388188 0.062789 21.00000 -1.20000 AFIX 0 C51A 1 0.329664 0.495085 0.115036 21.00000 0.03819 0.03107 = 0.06651 0.00725 0.02561 0.00382 AFIX 23 H51A 2 0.365845 0.491394 0.149181 21.00000 -1.20000 H51B 2 0.290479 0.535928 0.120131 21.00000 -1.20000 AFIX 0 C52A 1 0.356688 0.553340 0.075244 21.00000 0.03819 0.03107 = 0.06651 0.00725 0.02561 0.00382 AFIX 23 H52A 2 0.318584 0.573465 0.043953 21.00000 -1.20000 H52B 2 0.388766 0.505875 0.063992 21.00000 -1.20000 AFIX 0 C53A 1 0.395280 0.660339 0.103703 21.00000 0.03819 0.03107 = 0.06651 0.00725 0.02561 0.00382 AFIX 33 H53A 2 0.413682 0.700754 0.079281 21.00000 -1.50000 H53B 2 0.362944 0.706445 0.114635 21.00000 -1.50000 H53C 2 0.432790 0.639179 0.134578 21.00000 -1.50000 AFIX 0 PART 2 -21. C50B 1 0.307389 0.382232 0.096096 -21.00000 0.02821 0.03573 = 0.03361 0.00420 0.01397 0.00042 AFIX 23 H50C 2 0.346111 0.345505 0.088082 -21.00000 -1.20000 H50D 2 0.269858 0.388188 0.062789 -21.00000 -1.20000 AFIX 0 C51B 1 0.329664 0.495085 0.115036 -21.00000 0.03819 0.03107 = 0.06651 0.00725 0.02561 0.00382 AFIX 23 H51C 2 0.365845 0.491394 0.149181 -21.00000 -1.20000 H51D 2 0.290479 0.535928 0.120131 -21.00000 -1.20000 AFIX 0 C52B 1 0.356688 0.553340 0.075244 -21.00000 0.03819 0.03107 = 0.06651 0.00725 0.02561 0.00382 AFIX 23 H52C 2 0.397705 0.513451 0.073006 -21.00000 -1.20000 H52D 2 0.321760 0.546661 0.040600 -21.00000 -1.20000 AFIX 0 C53B 1 0.374804 0.666725 0.083330 -21.00000 0.03819 0.03107 = 0.06651 0.00725 0.02561 0.00382 AFIX 33 H53D 2 0.391314 0.692879 0.054605 -21.00000 -1.50000 H53E 2 0.334536 0.708878 0.084153 -21.00000 -1.50000 H53F 2 0.410876 0.675495 0.116728 -21.00000 -1.50000 AFIX 0 PART 0 C54 1 0.223722 0.361578 0.147864 11.00000 0.02656 0.03397 = 0.02828 0.00028 0.01135 0.00051 AFIX 23 H54A 2 0.212568 0.314803 0.174379 11.00000 -1.20000 H54B 2 0.239191 0.432637 0.164695 11.00000 -1.20000 AFIX 0 C55 1 0.159014 0.379876 0.103407 11.00000 0.02919 0.02666 = 0.02989 0.00052 0.00903 0.00400 AFIX 23 H55A 2 0.135317 0.309585 0.092818 11.00000 -1.20000 H55B 2 0.170565 0.410308 0.072771 11.00000 -1.20000 AFIX 0 C56 1 0.112200 0.457714 0.120299 11.00000 0.02988 0.03322 = 0.03546 -0.00055 0.01151 0.00172 AFIX 23 H56A 2 0.134017 0.530338 0.126718 11.00000 -1.20000 H56B 2 0.106003 0.431801 0.153699 11.00000 -1.20000 AFIX 0 C57 1 0.042660 0.468068 0.079557 11.00000 0.03245 0.03615 = 0.04726 0.00032 0.00780 0.00947 AFIX 137 H57A 2 0.048279 0.497603 0.046994 11.00000 -1.50000 H57B 2 0.013746 0.517061 0.092700 11.00000 -1.50000 H57C 2 0.021080 0.396222 0.072688 11.00000 -1.50000 AFIX 0 N61 3 0.213991 0.805991 0.366429 11.00000 0.01925 0.01940 = 0.02083 -0.00073 0.00684 0.00057 C62 1 0.287537 0.811311 0.401022 11.00000 0.02380 0.02681 = 0.02716 0.00127 0.00639 0.00050 AFIX 23 H62A 2 0.286940 0.826064 0.437338 11.00000 -1.20000 H62B 2 0.307964 0.738301 0.401036 11.00000 -1.20000 AFIX 0 C63 1 0.334800 0.893479 0.387630 11.00000 0.02470 0.02307 = 0.02976 -0.00066 0.00822 -0.00158 AFIX 23 H63A 2 0.315769 0.967759 0.386690 11.00000 -1.20000 H63B 2 0.340309 0.877115 0.352806 11.00000 -1.20000 AFIX 0 C64 1 0.403378 0.885743 0.429941 11.00000 0.02877 0.03875 = 0.03541 -0.00122 0.00886 -0.00383 AFIX 23 H64A 2 0.395965 0.898029 0.464490 11.00000 -1.20000 H64B 2 0.421273 0.810914 0.429936 11.00000 -1.20000 AFIX 0 C65 1 0.457162 0.965364 0.423913 11.00000 0.03077 0.04340 = 0.04422 -0.00334 0.00993 -0.00709 AFIX 137 H65A 2 0.465972 0.952783 0.390259 11.00000 -1.50000 H65B 2 0.499510 0.954759 0.452593 11.00000 -1.50000 H65C 2 0.440733 1.039964 0.424997 11.00000 -1.50000 AFIX 0 C66 1 0.211408 0.759662 0.313099 11.00000 0.02813 0.02504 = 0.02405 0.00007 0.01188 0.00081 AFIX 23 H66A 2 0.239979 0.805570 0.297486 11.00000 -1.20000 H66B 2 0.231620 0.685809 0.318086 11.00000 -1.20000 AFIX 0 C67 1 0.140005 0.752854 0.274872 11.00000 0.02771 0.03439 = 0.02597 -0.00483 0.00816 -0.00094 AFIX 23 H67A 2 0.123065 0.827368 0.264323 11.00000 -1.20000 H67B 2 0.109112 0.718924 0.292687 11.00000 -1.20000 AFIX 0 C68 1 0.137581 0.687303 0.226009 11.00000 0.03929 0.03273 = 0.02961 -0.00489 0.00829 0.00166 AFIX 23 H68A 2 0.175079 0.710893 0.212165 11.00000 -1.20000 H68B 2 0.144284 0.609203 0.235192 11.00000 -1.20000 AFIX 0 C69 1 0.069345 0.702967 0.184122 11.00000 0.04513 0.04596 = 0.03418 -0.01276 0.00289 -0.00058 AFIX 137 H69A 2 0.032373 0.677247 0.197432 11.00000 -1.50000 H69B 2 0.069041 0.661401 0.152726 11.00000 -1.50000 H69C 2 0.062633 0.780349 0.175205 11.00000 -1.50000 AFIX 0 C70 1 0.180758 0.918008 0.358548 11.00000 0.02343 0.02211 = 0.02689 0.00279 0.00772 0.00286 AFIX 23 H70A 2 0.204642 0.963655 0.338960 11.00000 -1.20000 H70B 2 0.132812 0.909832 0.336319 11.00000 -1.20000 AFIX 0 C71 1 0.180705 0.977692 0.407792 11.00000 0.03002 0.02401 = 0.02937 -0.00310 0.01009 -0.00039 AFIX 23 H71A 2 0.228350 0.993297 0.428930 11.00000 -1.20000 H71B 2 0.159512 0.931440 0.429037 11.00000 -1.20000 AFIX 0 C72 1 0.141128 1.083782 0.394205 11.00000 0.03557 0.02201 = 0.04342 0.00005 0.01572 0.00202 AFIX 23 H72A 2 0.164134 1.131201 0.374674 11.00000 -1.20000 H72B 2 0.094594 1.067936 0.370937 11.00000 -1.20000 AFIX 0 C73 1 0.135601 1.143771 0.442113 11.00000 0.04615 0.02891 = 0.06203 -0.01123 0.02640 -0.00026 AFIX 137 H73A 2 0.113614 1.096762 0.461982 11.00000 -1.50000 H73B 2 0.108183 1.209751 0.431205 11.00000 -1.50000 H73C 2 0.181416 1.163747 0.464255 11.00000 -1.50000 AFIX 0 C74 1 0.175203 0.733283 0.394034 11.00000 0.02513 0.02417 = 0.02530 0.00081 0.00996 -0.00177 AFIX 23 H74A 2 0.182457 0.761855 0.429953 11.00000 -1.20000 H74B 2 0.125786 0.739684 0.375282 11.00000 -1.20000 AFIX 0 C75 1 0.193871 0.612996 0.398233 11.00000 0.03228 0.02207 = 0.03083 -0.00069 0.01337 -0.00283 AFIX 23 H75A 2 0.180234 0.579404 0.362926 11.00000 -1.20000 H75B 2 0.243897 0.604338 0.413647 11.00000 -1.20000 AFIX 0 C76 1 0.156831 0.557458 0.432875 11.00000 0.03880 0.02538 = 0.03313 -0.00033 0.01350 -0.00370 AFIX 23 H76A 2 0.171605 0.591344 0.468105 11.00000 -1.20000 H76B 2 0.107114 0.570331 0.417885 11.00000 -1.20000 AFIX 0 C77 1 0.169415 0.435893 0.438728 11.00000 0.05487 0.02549 = 0.04135 0.00240 0.01877 -0.00336 AFIX 137 H77A 2 0.152257 0.400892 0.404313 11.00000 -1.50000 H77B 2 0.145547 0.406031 0.462473 11.00000 -1.50000 H77C 2 0.218576 0.422179 0.453181 11.00000 -1.50000 AFIX 0 HKLF 4 REM HK149 [Space group= P2(1)/c] REM wR2 = 0.0519, GooF = S = 1.050, Restrained GooF = 1.050 for all data REM R1 = 0.0238 for 12559 Fo > 4sig(Fo) and 0.0318 for all 14669 data REM 650 parameters refined using 0 restraints END WGHT 0.0139 8.6761 REM Highest difference peak 1.677, deepest hole -1.171, 1-sigma level 0.085 Q1 1 0.6092 0.0551 0.1675 11.00000 0.05 1.68 Q2 1 0.8895 0.6532 0.3200 11.00000 0.05 1.37 Q3 1 0.4358 0.2391 0.3092 11.00000 0.05 0.49 Q4 1 0.3198 0.4204 0.1387 11.00000 0.05 0.49 Q5 1 0.3755 0.5982 0.0926 11.00000 0.05 0.45 Q6 1 0.6452 0.1391 0.2342 11.00000 0.05 0.45 Q7 1 0.6876 -0.0644 0.1808 11.00000 0.05 0.44 Q8 1 0.3643 0.1643 0.2735 11.00000 0.05 0.43 Q9 1 0.3682 0.2618 0.2324 11.00000 0.05 0.41 Q10 1 0.8801 0.3817 0.4274 11.00000 0.05 0.39 Q11 1 0.8762 0.7226 0.2449 11.00000 0.05 0.39 Q12 1 0.3406 0.0594 0.0667 11.00000 0.05 0.38 Q13 1 0.5537 -0.0200 0.0993 11.00000 0.05 0.37 Q14 1 0.3518 0.6580 0.0398 11.00000 0.05 0.37 Q15 1 0.3852 0.9563 0.3732 11.00000 0.05 0.37 Q16 1 0.2095 0.3221 0.0908 11.00000 0.05 0.37 Q17 1 0.2915 0.2661 0.1878 11.00000 0.05 0.37 Q18 1 0.1562 0.7954 0.3131 11.00000 0.05 0.37 Q19 1 0.3298 0.2374 0.1078 11.00000 0.05 0.36 Q20 1 0.9641 0.7596 0.3219 11.00000 0.05 0.36 ; _shelx_res_checksum 47156 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' 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 0.61271(2) 0.11122(2) 0.18086(2) 0.02341(3) Uani 1 1 d . . . . . S1 S 0.52055(4) 0.22869(6) 0.15935(3) 0.02992(16) Uani 1 1 d . . . . . S2 S 0.65572(4) 0.19541(7) 0.26107(3) 0.03708(19) Uani 1 1 d . . . . . S3 S 0.56793(4) 0.03663(7) 0.09836(3) 0.03280(18) Uani 1 1 d . . . . . S4 S 0.70345(4) -0.01262(6) 0.20258(3) 0.02979(16) Uani 1 1 d . . . . . S5 S 0.72389(4) -0.20424(7) 0.13300(3) 0.03051(17) Uani 1 1 d . . . . . S6 S 0.66769(4) -0.32983(7) 0.03247(3) 0.03456(18) Uani 1 1 d . . . . . C1 C 0.53960(16) 0.3166(3) 0.21332(12) 0.0292(7) Uani 1 1 d . . . . . N2 N 0.49604(14) 0.3983(2) 0.21054(11) 0.0370(7) Uani 1 1 d . . . . . C3 C 0.50821(18) 0.4636(3) 0.25265(15) 0.0417(8) Uani 1 1 d . . . . . H3 H 0.478230 0.522781 0.252210 0.050 Uiso 1 1 calc R U . . . C4 C 0.5633(2) 0.4466(3) 0.29655(15) 0.0456(9) Uani 1 1 d . . . . . H4 H 0.569422 0.493448 0.325886 0.055 Uiso 1 1 calc R U . . . N5 N 0.60851(16) 0.3663(3) 0.29929(11) 0.0433(7) Uani 1 1 d . . . . . C6 C 0.59704(16) 0.3010(3) 0.25785(12) 0.0322(7) Uani 1 1 d . . . . . C7 C 0.68066(15) -0.0899(2) 0.14502(11) 0.0257(6) Uani 1 1 d . . . . . C8 C 0.62538(15) -0.0700(2) 0.10323(11) 0.0237(6) Uani 1 1 d . . . . . N9 N 0.61736(12) -0.14509(19) 0.06250(9) 0.0235(5) Uani 1 1 d . . . . . C10 C 0.55704(15) -0.1444(2) 0.01619(11) 0.0264(6) Uani 1 1 d . . . . . H10A H 0.567206 -0.184404 -0.012808 0.032 Uiso 1 1 calc R U . . . H10B H 0.545210 -0.068529 0.004570 0.032 Uiso 1 1 calc R U . . . C11 C 0.49715(16) -0.1973(3) 0.02893(13) 0.0355(7) Uani 1 1 d . . . . . H11A H 0.505778 -0.275510 0.034498 0.053 Uiso 1 1 calc R U . . . H11B H 0.455460 -0.186163 -0.000299 0.053 Uiso 1 1 calc R U . . . H11C H 0.491448 -0.164613 0.060839 0.053 Uiso 1 1 calc R U . . . C12 C 0.66498(15) -0.2250(2) 0.07194(11) 0.0258(6) Uani 1 1 d . . . . . Au2 Au 0.88963(2) 0.59106(2) 0.32545(2) 0.02076(3) Uani 1 1 d . . . . . S11 S 0.84528(4) 0.67742(7) 0.24584(3) 0.03175(17) Uani 1 1 d . . . . . S12 S 0.98146(4) 0.70861(6) 0.34656(3) 0.02970(16) Uani 1 1 d . . . . . S13 S 0.79746(4) 0.47036(6) 0.30497(3) 0.02607(15) Uani 1 1 d . . . . . S14 S 0.93705(4) 0.51154(6) 0.40691(3) 0.03014(17) Uani 1 1 d . . . . . S15 S 0.77633(4) 0.27950(6) 0.37415(3) 0.02599(15) Uani 1 1 d . . . . . S16 S 0.83032(4) 0.15247(6) 0.47375(3) 0.03184(17) Uani 1 1 d . . . . . C21 C 0.90405(16) 0.7828(2) 0.24923(12) 0.0283(6) Uani 1 1 d . . . . . N22 N 0.89152(15) 0.8501(2) 0.20816(11) 0.0417(7) Uani 1 1 d . . . . . C23 C 0.93606(19) 0.9313(3) 0.21132(15) 0.0441(9) Uani 1 1 d . . . . . H23 H 0.929026 0.979754 0.182477 0.053 Uiso 1 1 calc R U . . . C24 C 0.99124(17) 0.9472(3) 0.25439(13) 0.0347(7) Uani 1 1 d . . . . . H24 H 1.020715 1.007207 0.254973 0.042 Uiso 1 1 calc R U . . . N25 N 1.00482(13) 0.8802(2) 0.29591(11) 0.0308(6) Uani 1 1 d . . . . . C26 C 0.96205(15) 0.7980(2) 0.29322(11) 0.0256(6) Uani 1 1 d . . . . . C27 C 0.82169(15) 0.3913(2) 0.36193(11) 0.0234(6) Uani 1 1 d . . . . . C28 C 0.87750(14) 0.4079(2) 0.40288(11) 0.0215(6) Uani 1 1 d . . . . . N29 N 0.88554(12) 0.33295(19) 0.44347(9) 0.0218(5) Uani 1 1 d . . . . . C30 C 0.94537(14) 0.3329(2) 0.49034(11) 0.0251(6) Uani 1 1 d . . . . . H30A H 0.933766 0.295155 0.519313 0.030 Uiso 1 1 calc R U . . . H30B H 0.957933 0.408889 0.501464 0.030 Uiso 1 1 calc R U . . . C31 C 1.00549(16) 0.2770(3) 0.47973(13) 0.0348(7) Uani 1 1 d . . . . . H31A H 0.994421 0.200166 0.471531 0.052 Uiso 1 1 calc R U . . . H31B H 1.045476 0.282311 0.510846 0.052 Uiso 1 1 calc R U . . . H31C H 1.015592 0.312065 0.449921 0.052 Uiso 1 1 calc R U . . . C32 C 0.83609(14) 0.2560(2) 0.43466(10) 0.0224(6) Uani 1 1 d . . . . . N41 N 0.28317(12) 0.3097(2) 0.13320(9) 0.0243(5) Uani 1 1 d . . . . . C42 C 0.25979(16) 0.2019(3) 0.10642(12) 0.0306(7) Uani 1 1 d . . . . . H42A H 0.219451 0.215151 0.075653 0.037 Uiso 1 1 calc R U . . . H42B H 0.244874 0.154703 0.131009 0.037 Uiso 1 1 calc R U . . . C43 C 0.31316(17) 0.1404(3) 0.08803(13) 0.0320(7) Uani 1 1 d . . . . . H43A H 0.319115 0.176411 0.056501 0.038 Uiso 1 1 calc R U . . . H43B H 0.357612 0.142234 0.115905 0.038 Uiso 1 1 calc R U . . . C44 C 0.29144(19) 0.0234(3) 0.07519(14) 0.0383(8) Uani 1 1 d . . . . . H44A H 0.293424 -0.015122 0.108177 0.046 Uiso 1 1 calc R U . . . H44B H 0.243316 0.022421 0.052710 0.046 Uiso 1 1 calc R U . . . C45 C 0.3347(2) -0.0378(3) 0.04758(16) 0.0478(9) Uani 1 1 d . . . . . H45A H 0.330146 -0.003847 0.013495 0.072 Uiso 1 1 calc R U . . . H45B H 0.319309 -0.113614 0.042278 0.072 Uiso 1 1 calc R U . . . H45C H 0.382684 -0.035699 0.069054 0.072 Uiso 1 1 calc R U . . . C46 C 0.34187(16) 0.2952(3) 0.18317(12) 0.0306(7) Uani 1 1 d . . . . . H46A H 0.383676 0.278950 0.173207 0.037 Uiso 1 1 calc R U . . . H46B H 0.349446 0.365435 0.202169 0.037 Uiso 1 1 calc R U . . . C47 C 0.33387(18) 0.2084(3) 0.22055(13) 0.0394(8) Uani 1 1 d . . . . . H47A H 0.331090 0.136206 0.203621 0.047 Uiso 1 1 calc R U . . . H47B H 0.290932 0.220536 0.229569 0.047 Uiso 1 1 calc R U . . . C48 C 0.3940(2) 0.2107(3) 0.27009(14) 0.0530(10) Uani 1 1 d . . . . . H48A H 0.436799 0.200683 0.260570 0.064 Uiso 1 1 calc R U . . . H48B H 0.396118 0.282920 0.286898 0.064 Uiso 1 1 calc R U . . . C49 C 0.3898(3) 0.1243(4) 0.30876(18) 0.0822(18) Uani 1 1 d . . . . . H49A H 0.346864 0.132266 0.317491 0.123 Uiso 1 1 calc R U . . . H49B H 0.428444 0.132016 0.340690 0.123 Uiso 1 1 calc R U . . . H49C H 0.391363 0.052379 0.293339 0.123 Uiso 1 1 calc R U . . . C50A C 0.30739(16) 0.3822(3) 0.09610(13) 0.0315(7) Uani 0.509(16) 1 d . . P A 1 H50A H 0.346111 0.345505 0.088082 0.038 Uiso 0.509(16) 1 calc R U P A 1 H50B H 0.269858 0.388188 0.062789 0.038 Uiso 0.509(16) 1 calc R U P A 1 C51A C 0.32966(19) 0.4951(3) 0.11504(16) 0.0431(6) Uani 0.509(16) 1 d . . P A 1 H51A H 0.365845 0.491394 0.149181 0.052 Uiso 0.509(16) 1 calc R U P A 1 H51B H 0.290479 0.535928 0.120131 0.052 Uiso 0.509(16) 1 calc R U P A 1 C52A C 0.35669(19) 0.5533(3) 0.07524(16) 0.0431(6) Uani 0.509(16) 1 d . . P A 1 H52A H 0.318584 0.573465 0.043953 0.052 Uiso 0.509(16) 1 calc R U P A 1 H52B H 0.388766 0.505875 0.063992 0.052 Uiso 0.509(16) 1 calc R U P A 1 C53A C 0.3953(6) 0.6603(7) 0.1037(5) 0.0431(6) Uani 0.509(16) 1 d . . P A 1 H53A H 0.413682 0.700754 0.079281 0.065 Uiso 0.509(16) 1 calc R U P A 1 H53B H 0.362944 0.706445 0.114635 0.065 Uiso 0.509(16) 1 calc R U P A 1 H53C H 0.432790 0.639179 0.134578 0.065 Uiso 0.509(16) 1 calc R U P A 1 C50B C 0.30739(16) 0.3822(3) 0.09610(13) 0.0315(7) Uani 0.491(16) 1 d . . P A 2 H50C H 0.346111 0.345505 0.088082 0.038 Uiso 0.491(16) 1 calc R U P A 2 H50D H 0.269858 0.388188 0.062789 0.038 Uiso 0.491(16) 1 calc R U P A 2 C51B C 0.32966(19) 0.4951(3) 0.11504(16) 0.0431(6) Uani 0.491(16) 1 d . . P A 2 H51C H 0.365845 0.491394 0.149181 0.052 Uiso 0.491(16) 1 calc R U P A 2 H51D H 0.290479 0.535928 0.120131 0.052 Uiso 0.491(16) 1 calc R U P A 2 C52B C 0.35669(19) 0.5533(3) 0.07524(16) 0.0431(6) Uani 0.491(16) 1 d . . P A 2 H52C H 0.397705 0.513451 0.073006 0.052 Uiso 0.491(16) 1 calc R U P A 2 H52D H 0.321760 0.546661 0.040600 0.052 Uiso 0.491(16) 1 calc R U P A 2 C53B C 0.3748(6) 0.6667(6) 0.0833(5) 0.0431(6) Uani 0.491(16) 1 d . . P A 2 H53D H 0.391314 0.692879 0.054605 0.065 Uiso 0.491(16) 1 calc R U P A 2 H53E H 0.334536 0.708878 0.084153 0.065 Uiso 0.491(16) 1 calc R U P A 2 H53F H 0.410876 0.675495 0.116728 0.065 Uiso 0.491(16) 1 calc R U P A 2 C54 C 0.22372(15) 0.3616(3) 0.14786(12) 0.0289(7) Uani 1 1 d . . . . . H54A H 0.212568 0.314803 0.174379 0.035 Uiso 1 1 calc R U . . . H54B H 0.239191 0.432637 0.164695 0.035 Uiso 1 1 calc R U . . . C55 C 0.15901(16) 0.3799(2) 0.10341(12) 0.0285(6) Uani 1 1 d . . . . . H55A H 0.135317 0.309585 0.092818 0.034 Uiso 1 1 calc R U . . . H55B H 0.170565 0.410308 0.072771 0.034 Uiso 1 1 calc R U . . . C56 C 0.11220(16) 0.4577(3) 0.12030(13) 0.0325(7) Uani 1 1 d . . . . . H56A H 0.134017 0.530338 0.126718 0.039 Uiso 1 1 calc R U . . . H56B H 0.106003 0.431801 0.153699 0.039 Uiso 1 1 calc R U . . . C57 C 0.04266(17) 0.4681(3) 0.07956(14) 0.0395(8) Uani 1 1 d . . . . . H57A H 0.048279 0.497603 0.046994 0.059 Uiso 1 1 calc R U . . . H57B H 0.013746 0.517061 0.092700 0.059 Uiso 1 1 calc R U . . . H57C H 0.021080 0.396222 0.072688 0.059 Uiso 1 1 calc R U . . . N61 N 0.21399(11) 0.80599(18) 0.36643(9) 0.0196(5) Uani 1 1 d . . . . . C62 C 0.28754(15) 0.8113(2) 0.40102(11) 0.0262(6) Uani 1 1 d . . . . . H62A H 0.286940 0.826064 0.437338 0.031 Uiso 1 1 calc R U . . . H62B H 0.307964 0.738301 0.401036 0.031 Uiso 1 1 calc R U . . . C63 C 0.33480(15) 0.8935(2) 0.38763(12) 0.0258(6) Uani 1 1 d . . . . . H63A H 0.315769 0.967759 0.386690 0.031 Uiso 1 1 calc R U . . . H63B H 0.340309 0.877115 0.352806 0.031 Uiso 1 1 calc R U . . . C64 C 0.40338(16) 0.8857(3) 0.42994(13) 0.0345(7) Uani 1 1 d . . . . . H64A H 0.395965 0.898029 0.464490 0.041 Uiso 1 1 calc R U . . . H64B H 0.421273 0.810914 0.429936 0.041 Uiso 1 1 calc R U . . . C65 C 0.45716(17) 0.9654(3) 0.42391(14) 0.0397(8) Uani 1 1 d . . . . . H65A H 0.465972 0.952783 0.390259 0.060 Uiso 1 1 calc R U . . . H65B H 0.499510 0.954759 0.452593 0.060 Uiso 1 1 calc R U . . . H65C H 0.440733 1.039964 0.424997 0.060 Uiso 1 1 calc R U . . . C66 C 0.21141(15) 0.7597(2) 0.31310(11) 0.0248(6) Uani 1 1 d . . . . . H66A H 0.239979 0.805570 0.297486 0.030 Uiso 1 1 calc R U . . . H66B H 0.231620 0.685809 0.318086 0.030 Uiso 1 1 calc R U . . . C67 C 0.14001(16) 0.7529(3) 0.27487(11) 0.0293(7) Uani 1 1 d . . . . . H67A H 0.123065 0.827368 0.264323 0.035 Uiso 1 1 calc R U . . . H67B H 0.109112 0.718924 0.292687 0.035 Uiso 1 1 calc R U . . . C68 C 0.13758(17) 0.6873(3) 0.22601(12) 0.0343(7) Uani 1 1 d . . . . . H68A H 0.175079 0.710893 0.212165 0.041 Uiso 1 1 calc R U . . . H68B H 0.144284 0.609203 0.235192 0.041 Uiso 1 1 calc R U . . . C69 C 0.06934(19) 0.7030(3) 0.18412(13) 0.0437(9) Uani 1 1 d . . . . . H69A H 0.032373 0.677247 0.197432 0.066 Uiso 1 1 calc R U . . . H69B H 0.069041 0.661401 0.152726 0.066 Uiso 1 1 calc R U . . . H69C H 0.062633 0.780349 0.175205 0.066 Uiso 1 1 calc R U . . . C70 C 0.18076(15) 0.9180(2) 0.35855(11) 0.0241(6) Uani 1 1 d . . . . . H70A H 0.204642 0.963655 0.338960 0.029 Uiso 1 1 calc R U . . . H70B H 0.132812 0.909832 0.336319 0.029 Uiso 1 1 calc R U . . . C71 C 0.18071(16) 0.9777(2) 0.40779(12) 0.0275(6) Uani 1 1 d . . . . . H71A H 0.228350 0.993297 0.428930 0.033 Uiso 1 1 calc R U . . . H71B H 0.159512 0.931440 0.429037 0.033 Uiso 1 1 calc R U . . . C72 C 0.14113(17) 1.0838(2) 0.39421(13) 0.0328(7) Uani 1 1 d . . . . . H72A H 0.164134 1.131201 0.374674 0.039 Uiso 1 1 calc R U . . . H72B H 0.094594 1.067936 0.370937 0.039 Uiso 1 1 calc R U . . . C73 C 0.13560(19) 1.1438(3) 0.44211(15) 0.0435(9) Uani 1 1 d . . . . . H73A H 0.113614 1.096762 0.461982 0.065 Uiso 1 1 calc R U . . . H73B H 0.108183 1.209751 0.431205 0.065 Uiso 1 1 calc R U . . . H73C H 0.181416 1.163747 0.464255 0.065 Uiso 1 1 calc R U . . . C74 C 0.17520(15) 0.7333(2) 0.39403(11) 0.0243(6) Uani 1 1 d . . . . . H74A H 0.182457 0.761855 0.429953 0.029 Uiso 1 1 calc R U . . . H74B H 0.125786 0.739684 0.375282 0.029 Uiso 1 1 calc R U . . . C75 C 0.19387(16) 0.6130(2) 0.39823(12) 0.0275(6) Uani 1 1 d . . . . . H75A H 0.180234 0.579404 0.362926 0.033 Uiso 1 1 calc R U . . . H75B H 0.243897 0.604338 0.413647 0.033 Uiso 1 1 calc R U . . . C76 C 0.15683(17) 0.5575(2) 0.43287(13) 0.0318(7) Uani 1 1 d . . . . . H76A H 0.171605 0.591344 0.468105 0.038 Uiso 1 1 calc R U . . . H76B H 0.107114 0.570331 0.417885 0.038 Uiso 1 1 calc R U . . . C77 C 0.1694(2) 0.4359(3) 0.43873(14) 0.0396(8) Uani 1 1 d . . . . . H77A H 0.152257 0.400892 0.404313 0.059 Uiso 1 1 calc R U . . . H77B H 0.145547 0.406031 0.462473 0.059 Uiso 1 1 calc R U . . . H77C H 0.218576 0.422179 0.453181 0.059 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 0.02130(6) 0.02715(6) 0.01985(6) 0.00129(4) 0.00319(4) -0.00496(4) S1 0.0251(4) 0.0342(4) 0.0270(4) -0.0061(3) 0.0025(3) 0.0003(3) S2 0.0317(4) 0.0473(5) 0.0261(4) -0.0086(4) -0.0008(3) -0.0014(4) S3 0.0339(4) 0.0317(4) 0.0238(4) -0.0035(3) -0.0053(3) 0.0117(3) S4 0.0251(4) 0.0326(4) 0.0245(4) 0.0032(3) -0.0034(3) -0.0023(3) S5 0.0221(4) 0.0340(4) 0.0315(4) 0.0082(3) 0.0020(3) 0.0060(3) S6 0.0375(5) 0.0314(4) 0.0362(4) 0.0018(3) 0.0132(4) 0.0098(3) C1 0.0266(16) 0.0327(16) 0.0310(16) -0.0047(13) 0.0128(13) -0.0090(13) N2 0.0306(15) 0.0400(16) 0.0418(16) -0.0087(13) 0.0129(13) -0.0061(12) C3 0.0363(19) 0.040(2) 0.053(2) -0.0167(17) 0.0187(17) -0.0064(15) C4 0.051(2) 0.045(2) 0.044(2) -0.0215(17) 0.0176(18) -0.0117(18) N5 0.0465(18) 0.0475(18) 0.0330(15) -0.0153(13) 0.0076(14) -0.0086(15) C6 0.0297(17) 0.0374(18) 0.0306(16) -0.0053(14) 0.0104(13) -0.0095(14) C7 0.0224(15) 0.0252(15) 0.0265(15) 0.0060(12) 0.0028(12) -0.0016(12) C8 0.0233(15) 0.0242(14) 0.0217(14) 0.0036(11) 0.0038(11) 0.0011(11) N9 0.0212(12) 0.0256(12) 0.0225(12) 0.0030(10) 0.0045(10) 0.0034(10) C10 0.0269(16) 0.0288(15) 0.0199(14) 0.0017(12) 0.0014(12) 0.0057(12) C11 0.0278(17) 0.0370(18) 0.0369(18) -0.0038(14) 0.0022(14) -0.0023(14) C12 0.0223(15) 0.0293(15) 0.0279(15) 0.0089(12) 0.0108(12) 0.0010(12) Au2 0.01926(6) 0.02262(5) 0.01956(5) -0.00201(4) 0.00449(4) 0.00001(4) S11 0.0276(4) 0.0382(4) 0.0241(4) 0.0055(3) -0.0005(3) -0.0058(3) S12 0.0234(4) 0.0331(4) 0.0283(4) 0.0058(3) 0.0011(3) -0.0057(3) S13 0.0232(4) 0.0283(4) 0.0215(3) 0.0003(3) -0.0013(3) -0.0039(3) S14 0.0274(4) 0.0327(4) 0.0237(4) 0.0035(3) -0.0026(3) -0.0114(3) S15 0.0239(4) 0.0289(4) 0.0227(3) -0.0030(3) 0.0032(3) -0.0076(3) S16 0.0408(5) 0.0302(4) 0.0253(4) 0.0000(3) 0.0112(3) -0.0083(3) C21 0.0262(16) 0.0301(16) 0.0287(16) 0.0029(13) 0.0084(13) 0.0018(12) N22 0.0387(17) 0.0430(17) 0.0378(16) 0.0156(13) 0.0028(13) -0.0032(13) C23 0.039(2) 0.041(2) 0.048(2) 0.0185(17) 0.0080(17) -0.0010(16) C24 0.0321(18) 0.0309(17) 0.0435(19) 0.0045(14) 0.0150(15) -0.0005(13) N25 0.0239(14) 0.0298(14) 0.0404(15) -0.0002(11) 0.0122(12) -0.0012(11) C26 0.0216(15) 0.0275(15) 0.0286(15) 0.0007(12) 0.0089(12) 0.0040(12) C27 0.0233(15) 0.0238(14) 0.0214(14) -0.0019(11) 0.0040(11) -0.0017(11) C28 0.0220(14) 0.0223(14) 0.0201(13) -0.0008(11) 0.0063(11) -0.0016(11) N29 0.0223(12) 0.0238(12) 0.0187(11) -0.0022(9) 0.0051(10) -0.0020(9) C30 0.0249(15) 0.0278(15) 0.0190(14) -0.0010(11) 0.0011(12) -0.0014(12) C31 0.0268(17) 0.0400(19) 0.0355(18) 0.0024(14) 0.0062(14) 0.0055(14) C32 0.0228(15) 0.0265(14) 0.0190(13) -0.0048(11) 0.0078(11) -0.0012(11) N41 0.0214(12) 0.0286(13) 0.0245(12) -0.0017(10) 0.0090(10) -0.0017(10) C42 0.0287(16) 0.0332(17) 0.0296(16) -0.0030(13) 0.0084(13) -0.0027(13) C43 0.0315(17) 0.0304(16) 0.0361(17) -0.0003(13) 0.0131(14) 0.0015(13) C44 0.046(2) 0.0288(17) 0.044(2) 0.0010(14) 0.0180(17) -0.0016(15) C45 0.050(2) 0.038(2) 0.059(2) -0.0057(17) 0.022(2) 0.0073(17) C46 0.0256(16) 0.0350(17) 0.0287(16) -0.0012(13) 0.0041(13) -0.0006(13) C47 0.039(2) 0.0406(19) 0.0389(19) 0.0073(15) 0.0120(16) 0.0109(15) C48 0.059(3) 0.060(3) 0.036(2) 0.0106(18) 0.0079(18) 0.022(2) C49 0.109(4) 0.094(4) 0.054(3) 0.036(3) 0.040(3) 0.058(3) C50A 0.0282(17) 0.0357(17) 0.0336(17) 0.0042(14) 0.0140(14) 0.0004(13) C51A 0.0382(14) 0.0311(11) 0.0665(17) 0.0072(11) 0.0256(12) 0.0038(10) C52A 0.0382(14) 0.0311(11) 0.0665(17) 0.0072(11) 0.0256(12) 0.0038(10) C53A 0.0382(14) 0.0311(11) 0.0665(17) 0.0072(11) 0.0256(12) 0.0038(10) C50B 0.0282(17) 0.0357(17) 0.0336(17) 0.0042(14) 0.0140(14) 0.0004(13) C51B 0.0382(14) 0.0311(11) 0.0665(17) 0.0072(11) 0.0256(12) 0.0038(10) C52B 0.0382(14) 0.0311(11) 0.0665(17) 0.0072(11) 0.0256(12) 0.0038(10) C53B 0.0382(14) 0.0311(11) 0.0665(17) 0.0072(11) 0.0256(12) 0.0038(10) C54 0.0266(16) 0.0340(16) 0.0283(16) 0.0003(13) 0.0114(13) 0.0005(13) C55 0.0292(16) 0.0267(15) 0.0299(16) 0.0005(12) 0.0090(13) 0.0040(12) C56 0.0299(17) 0.0332(17) 0.0355(17) -0.0006(14) 0.0115(14) 0.0017(13) C57 0.0325(18) 0.0361(18) 0.047(2) 0.0003(15) 0.0078(16) 0.0095(14) N61 0.0193(12) 0.0194(11) 0.0208(11) -0.0007(9) 0.0068(9) 0.0006(9) C62 0.0238(15) 0.0268(15) 0.0272(15) 0.0013(12) 0.0064(12) 0.0005(12) C63 0.0247(15) 0.0231(14) 0.0298(15) -0.0007(12) 0.0082(12) -0.0016(11) C64 0.0288(17) 0.0387(18) 0.0354(17) -0.0012(14) 0.0089(14) -0.0038(14) C65 0.0308(18) 0.043(2) 0.044(2) -0.0033(16) 0.0099(15) -0.0071(15) C66 0.0281(16) 0.0250(14) 0.0241(15) 0.0001(11) 0.0119(12) 0.0008(12) C67 0.0277(16) 0.0344(17) 0.0260(15) -0.0048(13) 0.0082(13) -0.0009(13) C68 0.0393(19) 0.0327(17) 0.0296(16) -0.0049(13) 0.0083(14) 0.0017(14) C69 0.045(2) 0.046(2) 0.0342(18) -0.0128(16) 0.0029(16) -0.0006(17) C70 0.0234(15) 0.0221(14) 0.0269(15) 0.0028(11) 0.0077(12) 0.0029(11) C71 0.0300(16) 0.0240(15) 0.0294(16) -0.0031(12) 0.0101(13) -0.0004(12) C72 0.0356(18) 0.0220(15) 0.0434(19) 0.0001(13) 0.0157(15) 0.0020(13) C73 0.046(2) 0.0289(17) 0.062(2) -0.0112(16) 0.0264(19) -0.0003(15) C74 0.0251(15) 0.0242(14) 0.0253(15) 0.0008(11) 0.0100(12) -0.0018(11) C75 0.0323(17) 0.0221(14) 0.0308(16) -0.0007(12) 0.0134(13) -0.0028(12) C76 0.0388(18) 0.0254(15) 0.0331(17) -0.0003(13) 0.0135(14) -0.0037(13) C77 0.055(2) 0.0255(16) 0.0413(19) 0.0024(14) 0.0188(17) -0.0034(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 '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 S3 176.70(3) . . ? S2 Au1 S1 90.48(3) . . ? S3 Au1 S1 87.01(3) . . ? S2 Au1 S4 90.34(3) . . ? S3 Au1 S4 92.23(3) . . ? S1 Au1 S4 178.05(3) . . ? C1 S1 Au1 102.48(11) . . ? C6 S2 Au1 102.70(11) . . ? C8 S3 Au1 99.20(10) . . ? C7 S4 Au1 98.70(10) . . ? C12 S5 C7 92.41(14) . . ? N2 C1 C6 121.7(3) . . ? N2 C1 S1 116.0(2) . . ? C6 C1 S1 122.3(2) . . ? C1 N2 C3 116.7(3) . . ? N2 C3 C4 121.4(3) . . ? N2 C3 H3 119.3 . . ? C4 C3 H3 119.3 . . ? N5 C4 C3 122.4(3) . . ? N5 C4 H4 118.8 . . ? C3 C4 H4 118.8 . . ? C6 N5 C4 116.8(3) . . ? N5 C6 C1 121.0(3) . . ? N5 C6 S2 117.2(3) . . ? C1 C6 S2 121.9(2) . . ? C8 C7 S5 109.9(2) . . ? C8 C7 S4 124.4(2) . . ? S5 C7 S4 125.69(17) . . ? C7 C8 N9 113.4(3) . . ? C7 C8 S3 125.4(2) . . ? N9 C8 S3 121.2(2) . . ? C12 N9 C8 115.0(2) . . ? C12 N9 C10 122.8(2) . . ? C8 N9 C10 121.8(2) . . ? N9 C10 C11 110.2(2) . . ? N9 C10 H10A 109.6 . . ? C11 C10 H10A 109.6 . . ? N9 C10 H10B 109.6 . . ? C11 C10 H10B 109.6 . . ? H10A C10 H10B 108.1 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? N9 C12 S6 126.7(2) . . ? N9 C12 S5 109.2(2) . . ? S6 C12 S5 124.05(18) . . ? S12 Au2 S11 90.33(3) . . ? S12 Au2 S14 87.21(3) . . ? S11 Au2 S14 177.35(3) . . ? S12 Au2 S13 179.21(3) . . ? S11 Au2 S13 90.41(3) . . ? S14 Au2 S13 92.05(3) . . ? C21 S11 Au2 102.50(10) . . ? C26 S12 Au2 102.92(10) . . ? C27 S13 Au2 98.56(10) . . ? C28 S14 Au2 99.20(10) . . ? C32 S15 C27 92.17(14) . . ? N22 C21 C26 120.6(3) . . ? N22 C21 S11 117.0(2) . . ? C26 C21 S11 122.4(2) . . ? C21 N22 C23 116.7(3) . . ? N22 C23 C24 122.6(3) . . ? N22 C23 H23 118.7 . . ? C24 C23 H23 118.7 . . ? N25 C24 C23 121.6(3) . . ? N25 C24 H24 119.2 . . ? C23 C24 H24 119.2 . . ? C26 N25 C24 116.9(3) . . ? N25 C26 C21 121.7(3) . . ? N25 C26 S12 116.7(2) . . ? C21 C26 S12 121.7(2) . . ? C28 C27 S15 109.9(2) . . ? C28 C27 S13 125.2(2) . . ? S15 C27 S13 124.89(17) . . ? C27 C28 N29 114.1(2) . . ? C27 C28 S14 124.9(2) . . ? N29 C28 S14 121.1(2) . . ? C32 N29 C28 114.7(2) . . ? C32 N29 C30 122.6(2) . . ? C28 N29 C30 122.5(2) . . ? N29 C30 C31 111.2(2) . . ? N29 C30 H30A 109.4 . . ? C31 C30 H30A 109.4 . . ? N29 C30 H30B 109.4 . . ? C31 C30 H30B 109.4 . . ? H30A C30 H30B 108.0 . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N29 C32 S16 127.7(2) . . ? N29 C32 S15 109.2(2) . . ? S16 C32 S15 123.12(17) . . ? C42 N41 C46 111.6(2) . . ? C42 N41 C50B 108.9(2) . . ? C46 N41 C50B 108.3(2) . . ? C42 N41 C50A 108.9(2) . . ? C46 N41 C50A 108.3(2) . . ? C42 N41 C54 108.8(2) . . ? C46 N41 C54 107.9(2) . . ? C50B N41 C54 111.3(2) . . ? C50A N41 C54 111.3(2) . . ? N41 C42 C43 115.4(2) . . ? N41 C42 H42A 108.4 . . ? C43 C42 H42A 108.4 . . ? N41 C42 H42B 108.4 . . ? C43 C42 H42B 108.4 . . ? H42A C42 H42B 107.5 . . ? C44 C43 C42 110.6(3) . . ? C44 C43 H43A 109.5 . . ? C42 C43 H43A 109.5 . . ? C44 C43 H43B 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 108.1 . . ? C45 C44 C43 114.1(3) . . ? C45 C44 H44A 108.7 . . ? C43 C44 H44A 108.7 . . ? C45 C44 H44B 108.7 . . ? C43 C44 H44B 108.7 . . ? H44A C44 H44B 107.6 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C47 C46 N41 116.9(3) . . ? C47 C46 H46A 108.1 . . ? N41 C46 H46A 108.1 . . ? C47 C46 H46B 108.1 . . ? N41 C46 H46B 108.1 . . ? H46A C46 H46B 107.3 . . ? C46 C47 C48 110.2(3) . . ? C46 C47 H47A 109.6 . . ? C48 C47 H47A 109.6 . . ? C46 C47 H47B 109.6 . . ? C48 C47 H47B 109.6 . . ? H47A C47 H47B 108.1 . . ? C49 C48 C47 112.9(4) . . ? C49 C48 H48A 109.0 . . ? C47 C48 H48A 109.0 . . ? C49 C48 H48B 109.0 . . ? C47 C48 H48B 109.0 . . ? H48A C48 H48B 107.8 . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C48 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C51A C50A N41 116.6(3) . . ? C51A C50A H50A 108.1 . . ? N41 C50A H50A 108.1 . . ? C51A C50A H50B 108.1 . . ? N41 C50A H50B 108.1 . . ? H50A C50A H50B 107.3 . . ? C50A C51A C52A 109.8(3) . . ? C50A C51A H51A 109.7 . . ? C52A C51A H51A 109.7 . . ? C50A C51A H51B 109.7 . . ? C52A C51A H51B 109.7 . . ? H51A C51A H51B 108.2 . . ? C51A C52A C53A 106.7(5) . . ? C51A C52A H52A 110.4 . . ? C53A C52A H52A 110.4 . . ? C51A C52A H52B 110.4 . . ? C53A C52A H52B 110.4 . . ? H52A C52A H52B 108.6 . . ? C52A C53A H53A 109.5 . . ? C52A C53A H53B 109.5 . . ? H53A C53A H53B 109.5 . . ? C52A C53A H53C 109.5 . . ? H53A C53A H53C 109.5 . . ? H53B C53A H53C 109.5 . . ? C51B C50B N41 116.6(3) . . ? C51B C50B H50C 108.1 . . ? N41 C50B H50C 108.1 . . ? C51B C50B H50D 108.1 . . ? N41 C50B H50D 108.1 . . ? H50C C50B H50D 107.3 . . ? C50B C51B C52B 109.8(3) . . ? C50B C51B H51C 109.7 . . ? C52B C51B H51C 109.7 . . ? C50B C51B H51D 109.7 . . ? C52B C51B H51D 109.7 . . ? H51C C51B H51D 108.2 . . ? C53B C52B C51B 118.9(5) . . ? C53B C52B H52C 107.6 . . ? C51B C52B H52C 107.6 . . ? C53B C52B H52D 107.6 . . ? C51B C52B H52D 107.6 . . ? H52C C52B H52D 107.0 . . ? C52B C53B H53D 109.5 . . ? C52B C53B H53E 109.5 . . ? H53D C53B H53E 109.5 . . ? C52B C53B H53F 109.5 . . ? H53D C53B H53F 109.5 . . ? H53E C53B H53F 109.5 . . ? C55 C54 N41 116.2(2) . . ? C55 C54 H54A 108.2 . . ? N41 C54 H54A 108.2 . . ? C55 C54 H54B 108.2 . . ? N41 C54 H54B 108.2 . . ? H54A C54 H54B 107.4 . . ? C54 C55 C56 110.2(3) . . ? C54 C55 H55A 109.6 . . ? C56 C55 H55A 109.6 . . ? C54 C55 H55B 109.6 . . ? C56 C55 H55B 109.6 . . ? H55A C55 H55B 108.1 . . ? C55 C56 C57 112.4(3) . . ? C55 C56 H56A 109.1 . . ? C57 C56 H56A 109.1 . . ? C55 C56 H56B 109.1 . . ? C57 C56 H56B 109.1 . . ? H56A C56 H56B 107.8 . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C62 N61 C66 109.7(2) . . ? C62 N61 C70 111.6(2) . . ? C66 N61 C70 108.7(2) . . ? C62 N61 C74 107.3(2) . . ? C66 N61 C74 110.8(2) . . ? C70 N61 C74 108.7(2) . . ? C63 C62 N61 118.3(2) . . ? C63 C62 H62A 107.7 . . ? N61 C62 H62A 107.7 . . ? C63 C62 H62B 107.7 . . ? N61 C62 H62B 107.7 . . ? H62A C62 H62B 107.1 . . ? C62 C63 C64 107.3(2) . . ? C62 C63 H63A 110.3 . . ? C64 C63 H63A 110.3 . . ? C62 C63 H63B 110.3 . . ? C64 C63 H63B 110.3 . . ? H63A C63 H63B 108.5 . . ? C65 C64 C63 114.9(3) . . ? C65 C64 H64A 108.6 . . ? C63 C64 H64A 108.6 . . ? C65 C64 H64B 108.6 . . ? C63 C64 H64B 108.6 . . ? H64A C64 H64B 107.5 . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C67 C66 N61 114.1(2) . . ? C67 C66 H66A 108.7 . . ? N61 C66 H66A 108.7 . . ? C67 C66 H66B 108.7 . . ? N61 C66 H66B 108.7 . . ? H66A C66 H66B 107.6 . . ? C66 C67 C68 112.6(3) . . ? C66 C67 H67A 109.1 . . ? C68 C67 H67A 109.1 . . ? C66 C67 H67B 109.1 . . ? C68 C67 H67B 109.1 . . ? H67A C67 H67B 107.8 . . ? C69 C68 C67 110.6(3) . . ? C69 C68 H68A 109.5 . . ? C67 C68 H68A 109.5 . . ? C69 C68 H68B 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 108.1 . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C71 C70 N61 115.9(2) . . ? C71 C70 H70A 108.3 . . ? N61 C70 H70A 108.3 . . ? C71 C70 H70B 108.3 . . ? N61 C70 H70B 108.3 . . ? H70A C70 H70B 107.4 . . ? C70 C71 C72 110.4(2) . . ? C70 C71 H71A 109.6 . . ? C72 C71 H71A 109.6 . . ? C70 C71 H71B 109.6 . . ? C72 C71 H71B 109.6 . . ? H71A C71 H71B 108.1 . . ? C73 C72 C71 112.7(3) . . ? C73 C72 H72A 109.1 . . ? C71 C72 H72A 109.1 . . ? C73 C72 H72B 109.1 . . ? C71 C72 H72B 109.1 . . ? H72A C72 H72B 107.8 . . ? C72 C73 H73A 109.5 . . ? C72 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C72 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C75 C74 N61 116.7(2) . . ? C75 C74 H74A 108.1 . . ? N61 C74 H74A 108.1 . . ? C75 C74 H74B 108.1 . . ? N61 C74 H74B 108.1 . . ? H74A C74 H74B 107.3 . . ? C76 C75 C74 108.7(2) . . ? C76 C75 H75A 110.0 . . ? C74 C75 H75A 110.0 . . ? C76 C75 H75B 110.0 . . ? C74 C75 H75B 110.0 . . ? H75A C75 H75B 108.3 . . ? C77 C76 C75 113.8(3) . . ? C77 C76 H76A 108.8 . . ? C75 C76 H76A 108.8 . . ? C77 C76 H76B 108.8 . . ? C75 C76 H76B 108.8 . . ? H76A C76 H76B 107.7 . . ? C76 C77 H77A 109.5 . . ? C76 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C76 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 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 2.3042(8) . ? Au1 S3 2.3085(8) . ? Au1 S1 2.3094(8) . ? Au1 S4 2.3382(8) . ? S1 C1 1.750(3) . ? S2 C6 1.754(3) . ? S3 C8 1.740(3) . ? S4 C7 1.748(3) . ? S5 C12 1.734(3) . ? S5 C7 1.741(3) . ? S6 C12 1.676(3) . ? C1 N2 1.330(4) . ? C1 C6 1.415(4) . ? N2 C3 1.343(4) . ? C3 C4 1.380(5) . ? C3 H3 0.9500 . ? C4 N5 1.340(5) . ? C4 H4 0.9500 . ? N5 C6 1.330(4) . ? C7 C8 1.355(4) . ? C8 N9 1.398(4) . ? N9 C12 1.354(4) . ? N9 C10 1.465(3) . ? C10 C11 1.514(4) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? Au2 S12 2.3050(8) . ? Au2 S11 2.3063(8) . ? Au2 S14 2.3172(8) . ? Au2 S13 2.3347(7) . ? S11 C21 1.752(3) . ? S12 C26 1.748(3) . ? S13 C27 1.747(3) . ? S14 C28 1.745(3) . ? S15 C32 1.736(3) . ? S15 C27 1.743(3) . ? S16 C32 1.672(3) . ? C21 N22 1.336(4) . ? C21 C26 1.413(4) . ? N22 C23 1.338(4) . ? C23 C24 1.365(5) . ? C23 H23 0.9500 . ? C24 N25 1.342(4) . ? C24 H24 0.9500 . ? N25 C26 1.325(4) . ? C27 C28 1.342(4) . ? C28 N29 1.394(3) . ? N29 C32 1.355(4) . ? N29 C30 1.468(3) . ? C30 C31 1.509(4) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? N41 C42 1.514(4) . ? N41 C46 1.517(4) . ? N41 C50B 1.521(4) . ? N41 C50A 1.521(4) . ? N41 C54 1.526(4) . ? C42 C43 1.525(4) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.514(4) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.511(5) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.502(4) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.516(5) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.501(6) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50A C51A 1.500(5) . ? C50A H50A 0.9900 . ? C50A H50B 0.9900 . ? C51A C52A 1.516(5) . ? C51A H51A 0.9900 . ? C51A H51B 0.9900 . ? C52A C53A 1.604(10) . ? C52A H52A 0.9900 . ? C52A H52B 0.9900 . ? C53A H53A 0.9800 . ? C53A H53B 0.9800 . ? C53A H53C 0.9800 . ? C50B C51B 1.500(5) . ? C50B H50C 0.9900 . ? C50B H50D 0.9901 . ? C51B C52B 1.516(5) . ? C51B H51C 0.9899 . ? C51B H51D 0.9900 . ? C52B C53B 1.442(9) . ? C52B H52C 0.9900 . ? C52B H52D 0.9901 . ? C53B H53D 0.9800 . ? C53B H53E 0.9800 . ? C53B H53F 0.9800 . ? C54 C55 1.510(4) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.515(4) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.519(4) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? N61 C62 1.516(4) . ? N61 C66 1.520(3) . ? N61 C70 1.522(3) . ? N61 C74 1.524(3) . ? C62 C63 1.514(4) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.521(4) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.518(4) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 C67 1.516(4) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.521(4) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 C69 1.520(5) . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 C71 1.506(4) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.521(4) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 C73 1.509(4) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 C75 1.523(4) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 C76 1.522(4) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 C77 1.516(4) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 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 N2 176.7(2) . . . . ? Au1 S1 C1 C6 -4.6(3) . . . . ? C6 C1 N2 C3 -1.7(5) . . . . ? S1 C1 N2 C3 177.0(2) . . . . ? C1 N2 C3 C4 0.1(5) . . . . ? N2 C3 C4 N5 1.7(6) . . . . ? C3 C4 N5 C6 -1.6(6) . . . . ? C4 N5 C6 C1 0.0(5) . . . . ? C4 N5 C6 S2 -179.8(3) . . . . ? N2 C1 C6 N5 1.8(5) . . . . ? S1 C1 C6 N5 -176.9(3) . . . . ? N2 C1 C6 S2 -178.5(2) . . . . ? S1 C1 C6 S2 2.8(4) . . . . ? Au1 S2 C6 N5 -179.6(2) . . . . ? Au1 S2 C6 C1 0.7(3) . . . . ? C12 S5 C7 C8 -1.3(2) . . . . ? C12 S5 C7 S4 177.7(2) . . . . ? Au1 S4 C7 C8 1.5(3) . . . . ? Au1 S4 C7 S5 -177.33(17) . . . . ? S5 C7 C8 N9 0.4(3) . . . . ? S4 C7 C8 N9 -178.5(2) . . . . ? S5 C7 C8 S3 -179.78(17) . . . . ? S4 C7 C8 S3 1.2(4) . . . . ? Au1 S3 C8 C7 -3.2(3) . . . . ? Au1 S3 C8 N9 176.6(2) . . . . ? C7 C8 N9 C12 1.0(4) . . . . ? S3 C8 N9 C12 -178.8(2) . . . . ? C7 C8 N9 C10 173.6(3) . . . . ? S3 C8 N9 C10 -6.1(4) . . . . ? C12 N9 C10 C11 93.5(3) . . . . ? C8 N9 C10 C11 -78.6(3) . . . . ? C8 N9 C12 S6 177.1(2) . . . . ? C10 N9 C12 S6 4.5(4) . . . . ? C8 N9 C12 S5 -1.9(3) . . . . ? C10 N9 C12 S5 -174.5(2) . . . . ? C7 S5 C12 N9 1.8(2) . . . . ? C7 S5 C12 S6 -177.2(2) . . . . ? Au2 S11 C21 N22 -179.0(2) . . . . ? Au2 S11 C21 C26 0.5(3) . . . . ? C26 C21 N22 C23 -0.4(5) . . . . ? S11 C21 N22 C23 179.1(3) . . . . ? C21 N22 C23 C24 -1.2(6) . . . . ? N22 C23 C24 N25 1.5(6) . . . . ? C23 C24 N25 C26 -0.2(5) . . . . ? C24 N25 C26 C21 -1.3(4) . . . . ? C24 N25 C26 S12 178.1(2) . . . . ? N22 C21 C26 N25 1.6(5) . . . . ? S11 C21 C26 N25 -177.7(2) . . . . ? N22 C21 C26 S12 -177.8(2) . . . . ? S11 C21 C26 S12 2.9(4) . . . . ? Au2 S12 C26 N25 176.2(2) . . . . ? Au2 S12 C26 C21 -4.4(3) . . . . ? C32 S15 C27 C28 -1.3(2) . . . . ? C32 S15 C27 S13 179.2(2) . . . . ? Au2 S13 C27 C28 1.9(3) . . . . ? Au2 S13 C27 S15 -178.64(17) . . . . ? S15 C27 C28 N29 0.8(3) . . . . ? S13 C27 C28 N29 -179.7(2) . . . . ? S15 C27 C28 S14 -179.94(17) . . . . ? S13 C27 C28 S14 -0.4(4) . . . . ? Au2 S14 C28 C27 -1.4(3) . . . . ? Au2 S14 C28 N29 177.8(2) . . . . ? C27 C28 N29 C32 0.3(4) . . . . ? S14 C28 N29 C32 -178.9(2) . . . . ? C27 C28 N29 C30 176.2(3) . . . . ? S14 C28 N29 C30 -3.1(4) . . . . ? C32 N29 C30 C31 94.7(3) . . . . ? C28 N29 C30 C31 -80.9(3) . . . . ? C28 N29 C32 S16 178.5(2) . . . . ? C30 N29 C32 S16 2.6(4) . . . . ? C28 N29 C32 S15 -1.3(3) . . . . ? C30 N29 C32 S15 -177.2(2) . . . . ? C27 S15 C32 N29 1.5(2) . . . . ? C27 S15 C32 S16 -178.32(19) . . . . ? C46 N41 C42 C43 -62.3(3) . . . . ? C50B N41 C42 C43 57.2(3) . . . . ? C50A N41 C42 C43 57.2(3) . . . . ? C54 N41 C42 C43 178.7(3) . . . . ? N41 C42 C43 C44 165.2(3) . . . . ? C42 C43 C44 C45 169.6(3) . . . . ? C42 N41 C46 C47 -47.9(4) . . . . ? C50B N41 C46 C47 -167.8(3) . . . . ? C50A N41 C46 C47 -167.8(3) . . . . ? C54 N41 C46 C47 71.7(3) . . . . ? N41 C46 C47 C48 -175.5(3) . . . . ? C46 C47 C48 C49 -178.9(3) . . . . ? C42 N41 C50A C51A 177.3(3) . . . . ? C46 N41 C50A C51A -61.1(3) . . . . ? C54 N41 C50A C51A 57.4(3) . . . . ? N41 C50A C51A C52A 176.1(3) . . . . ? C50A C51A C52A C53A -166.9(5) . . . . ? C42 N41 C50B C51B 177.3(3) . . . . ? C46 N41 C50B C51B -61.1(3) . . . . ? C54 N41 C50B C51B 57.4(3) . . . . ? N41 C50B C51B C52B 176.1(3) . . . . ? C50B C51B C52B C53B 174.1(6) . . . . ? C42 N41 C54 C55 -56.9(3) . . . . ? C46 N41 C54 C55 -178.2(3) . . . . ? C50B N41 C54 C55 63.1(3) . . . . ? C50A N41 C54 C55 63.1(3) . . . . ? N41 C54 C55 C56 -164.7(3) . . . . ? C54 C55 C56 C57 -172.8(3) . . . . ? C66 N61 C62 C63 69.8(3) . . . . ? C70 N61 C62 C63 -50.7(3) . . . . ? C74 N61 C62 C63 -169.6(2) . . . . ? N61 C62 C63 C64 176.9(2) . . . . ? C62 C63 C64 C65 -178.2(3) . . . . ? C62 N61 C66 C67 -178.8(2) . . . . ? C70 N61 C66 C67 -56.6(3) . . . . ? C74 N61 C66 C67 62.8(3) . . . . ? N61 C66 C67 C68 -169.3(2) . . . . ? C66 C67 C68 C69 -167.7(3) . . . . ? C62 N61 C70 C71 -57.1(3) . . . . ? C66 N61 C70 C71 -178.2(2) . . . . ? C74 N61 C70 C71 61.0(3) . . . . ? N61 C70 C71 C72 -175.4(2) . . . . ? C70 C71 C72 C73 176.4(3) . . . . ? C62 N61 C74 C75 -68.0(3) . . . . ? C66 N61 C74 C75 51.8(3) . . . . ? C70 N61 C74 C75 171.1(2) . . . . ? N61 C74 C75 C76 172.7(2) . . . . ? C74 C75 C76 C77 178.1(3) . . . . ?