#------------------------------------------------------------------------------ #$Date: 2024-06-19 01:58:56 +0300 (Wed, 19 Jun 2024) $ #$Revision: 292453 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571940.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_1571940 _journal_paper_doi 10.1039/D4DT01433B _chemical_absolute_configuration ad _chemical_formula_moiety 'C40 H49 Au Fe N5, I, C H Cl3' _chemical_formula_sum 'C41 H50 Au Cl3 Fe I N5' _chemical_formula_weight 1098.92 _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2024-04-04 deposited with the CCDC. 2024-06-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 108.2050(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.2983(6) _cell_length_b 14.2658(4) _cell_length_c 15.5783(4) _cell_measurement_reflns_used 9374 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 3.55 _cell_volume 4285.2(2) _computing_cell_refinement 'SAINT V8.40B (Bruker AXS LLC, 2019)' _computing_data_collection 'Bruker Instrument Service vV6.2.16' _computing_data_reduction 'SAINT V8.40B (Bruker AXS LLC, 2019)' _computing_molecular_graphics 'PLATON (Spek, 2017)' _computing_publication_material 'PLATON (Spek, 2017)' _computing_structure_refinement 'SHELXL-2017 (Sheldrick, 2017)' _computing_structure_solution 'SHELXT 2018 (Sheldrick, 2018)' _diffrn_ambient_temperature 120(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 VENTURE Kappa Duo' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'Quazar Mo multilayer optic' _diffrn_radiation_source 'I\mS micro-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0278 _diffrn_reflns_av_unetI/netI 0.0210 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 55568 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.485 _diffrn_reflns_theta_min 2.034 _exptl_absorpt_coefficient_mu 4.700 _exptl_absorpt_correction_T_max 0.57 _exptl_absorpt_correction_T_min 0.44 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). J. Appl. Cryst. 48, 3-10. ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.703 _exptl_crystal_description prism _exptl_crystal_F_000 2160 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.13 _refine_diff_density_max 0.747 _refine_diff_density_min -1.391 _refine_diff_density_rms 0.084 _refine_ls_abs_structure_details ; Flack x determined using 4784 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.0002(16) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 478 _refine_ls_number_reflns 9783 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.0184 _refine_ls_R_factor_gt 0.0184 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+10.9500P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0464 _refine_ls_wR_factor_ref 0.0465 _reflns_Friedel_coverage 0.987 _reflns_Friedel_fraction_full 0.988 _reflns_Friedel_fraction_max 0.987 _reflns_number_gt 9762 _reflns_number_total 9783 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4dt01433b3.cif _cod_data_source_block mf79 _cod_original_sg_symbol_H-M 'C c' _cod_database_code 1571940 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.243 _shelx_estimated_absorpt_t_max 0.580 _shelx_res_file ; TITL mf79, 120 K, Cc mf79.res created by SHELXL-2017/1 at 08:40:30 on 09-Feb-2023 CELL 0.71073 20.2983 14.2658 15.5783 90.000 108.205 90.000 ZERR 4 0.0006 0.0004 0.0004 0.000 0.001 0.000 LATT -7 SYMM X, -Y, 1/2+Z SFAC C H AU CL FE I N UNIT 164 200 4 12 4 4 20 TEMP -153 SIZE 0.13 0.25 0.42 L.S. 9 BOND $H LIST 4 OMIT 5 1 3 ACTA FMAP 2 PLAN -10 WGHT 0.022600 10.950000 FVAR 0.17544 AU1 3 0.540365 0.714108 0.507869 11.00000 0.01158 0.01127 = 0.01138 0.00019 0.00189 -0.00188 I1 6 0.349263 0.214147 0.364821 11.00000 0.02737 0.03659 = 0.03017 0.00314 0.00224 0.00690 FE1 5 0.497863 0.402380 0.619698 11.00000 0.01899 0.01501 = 0.02177 0.00369 0.00680 -0.00202 N1 7 0.456227 0.533346 0.454050 11.00000 0.01463 0.01726 = 0.01750 0.00055 0.00212 -0.00586 N2 7 0.400598 0.650499 0.385071 11.00000 0.01386 0.01873 = 0.01630 -0.00069 -0.00003 -0.00470 N3 7 0.357745 0.574768 0.353725 11.00000 0.01782 0.02712 = 0.02475 -0.00314 0.00194 -0.00955 N4 7 0.672953 0.791469 0.644004 11.00000 0.01220 0.01360 = 0.01263 -0.00330 0.00042 0.00107 N5 7 0.628004 0.887523 0.535967 11.00000 0.01306 0.01245 = 0.01478 -0.00143 0.00303 -0.00119 C1 1 0.507143 0.472952 0.511519 11.00000 0.01762 0.01618 = 0.02007 0.00179 0.00539 -0.00251 C2 1 0.561993 0.499212 0.590909 11.00000 0.01794 0.01718 = 0.02720 0.00633 0.00243 -0.00571 AFIX 43 H2 2 0.571474 0.560279 0.616071 11.00000 -1.20000 AFIX 0 C3 1 0.599465 0.415794 0.624635 11.00000 0.01815 0.02441 = 0.03339 0.00955 0.00478 -0.00237 AFIX 43 H3 2 0.639138 0.411696 0.676748 11.00000 -1.20000 AFIX 0 C4 1 0.568259 0.339995 0.568250 11.00000 0.02494 0.01744 = 0.03806 0.00560 0.01514 0.00095 AFIX 43 H4 2 0.583155 0.276574 0.576738 11.00000 -1.20000 AFIX 0 C5 1 0.510955 0.374004 0.496754 11.00000 0.02475 0.01722 = 0.02885 -0.00001 0.01234 -0.00402 AFIX 43 H5 2 0.481092 0.338360 0.448721 11.00000 -1.20000 AFIX 0 C6 1 0.400804 0.427714 0.627087 11.00000 0.02481 0.04432 = 0.03844 0.01247 0.01848 0.00516 AFIX 43 H6 2 0.365184 0.462462 0.584973 11.00000 -1.20000 AFIX 0 C7 1 0.451691 0.464674 0.703675 11.00000 0.04249 0.02719 = 0.03686 0.00346 0.02131 0.00366 AFIX 43 H7 2 0.456264 0.528533 0.721877 11.00000 -1.20000 AFIX 0 C8 1 0.494813 0.389664 0.748697 11.00000 0.03967 0.03143 = 0.02317 0.00212 0.01197 -0.00025 AFIX 43 H8 2 0.533250 0.394471 0.802239 11.00000 -1.20000 AFIX 0 C9 1 0.470015 0.305627 0.699007 11.00000 0.03506 0.02542 = 0.03285 0.00911 0.01911 -0.00232 AFIX 43 H9 2 0.488852 0.244549 0.713513 11.00000 -1.20000 AFIX 0 C10 1 0.412009 0.330407 0.623956 11.00000 0.02757 0.03545 = 0.03600 0.00634 0.01477 -0.01059 AFIX 43 H10 2 0.385265 0.288468 0.579186 11.00000 -1.20000 AFIX 0 C11 1 0.461095 0.627546 0.445605 11.00000 0.01446 0.01698 = 0.01329 0.00033 0.00341 -0.00197 C12 1 0.393276 0.504074 0.396944 11.00000 0.01742 0.02238 = 0.02358 -0.00008 0.00067 -0.00706 AFIX 43 H12 2 0.377863 0.440828 0.390025 11.00000 -1.20000 AFIX 0 C13 1 0.377067 0.743260 0.348592 11.00000 0.02189 0.01993 = 0.02616 0.00480 0.00133 0.00095 AFIX 137 H13A 2 0.414948 0.788448 0.370843 11.00000 -1.50000 H13B 2 0.337593 0.762508 0.368011 11.00000 -1.50000 H13C 2 0.362871 0.741074 0.282442 11.00000 -1.50000 AFIX 0 REM IPr C21 1 0.619238 0.802200 0.566932 11.00000 0.01146 0.01351 = 0.01170 -0.00094 0.00343 0.00022 C22 1 0.714592 0.870593 0.660980 11.00000 0.01560 0.01600 = 0.01920 -0.00380 0.00115 -0.00100 AFIX 43 H22 2 0.754992 0.880533 0.711121 11.00000 -1.20000 AFIX 0 C23 1 0.686580 0.930917 0.592349 11.00000 0.01646 0.01323 = 0.02152 -0.00364 0.00203 -0.00341 AFIX 43 H23 2 0.703710 0.991187 0.584385 11.00000 -1.20000 AFIX 0 C24 1 0.686246 0.707834 0.699643 11.00000 0.01931 0.01261 = 0.01312 0.00076 -0.00010 0.00118 C25 1 0.655954 0.700720 0.768162 11.00000 0.02993 0.02535 = 0.01432 0.00145 0.00616 0.00609 C26 1 0.672742 0.620174 0.822322 11.00000 0.05694 0.02815 = 0.01793 0.00577 0.01557 0.00553 AFIX 43 H26 2 0.653391 0.612120 0.870038 11.00000 -1.20000 AFIX 0 C27 1 0.716661 0.552358 0.808016 11.00000 0.05097 0.02385 = 0.02173 0.00977 0.00547 0.00797 AFIX 43 H27 2 0.727325 0.498724 0.846006 11.00000 -1.20000 AFIX 0 C28 1 0.745279 0.562019 0.738619 11.00000 0.02917 0.01828 = 0.02362 0.00038 0.00057 0.00657 AFIX 43 H28 2 0.775214 0.514648 0.729260 11.00000 -1.20000 AFIX 0 C29 1 0.730756 0.640262 0.682371 11.00000 0.01702 0.01403 = 0.02081 -0.00322 0.00252 -0.00027 C30 1 0.608047 0.774397 0.786333 11.00000 0.03901 0.02493 = 0.02064 0.00187 0.01547 0.00627 AFIX 13 H30 2 0.606824 0.828714 0.745286 11.00000 -1.20000 AFIX 0 C31 1 0.534668 0.736745 0.764919 11.00000 0.04342 0.04896 = 0.05341 -0.00995 0.02739 0.00445 AFIX 137 H31A 2 0.517902 0.716564 0.701656 11.00000 -1.50000 H31B 2 0.504301 0.786103 0.774951 11.00000 -1.50000 H31C 2 0.534467 0.683278 0.804335 11.00000 -1.50000 AFIX 0 C32 1 0.634920 0.810115 0.883967 11.00000 0.05963 0.03259 = 0.02428 -0.00279 0.01458 0.01164 AFIX 137 H32A 2 0.636747 0.758019 0.925655 11.00000 -1.50000 H32B 2 0.603681 0.858773 0.893087 11.00000 -1.50000 H32C 2 0.681503 0.836375 0.895548 11.00000 -1.50000 AFIX 0 C33 1 0.759878 0.648684 0.603568 11.00000 0.02403 0.01460 = 0.03410 -0.00134 0.01548 0.00352 AFIX 13 H33 2 0.762954 0.716858 0.590375 11.00000 -1.20000 AFIX 0 C34 1 0.711516 0.602688 0.519252 11.00000 0.03253 0.03587 = 0.02580 -0.00512 0.01256 0.00921 AFIX 137 H34A 2 0.708455 0.535380 0.530005 11.00000 -1.50000 H34B 2 0.729633 0.612197 0.468500 11.00000 -1.50000 H34C 2 0.665302 0.630853 0.504931 11.00000 -1.50000 AFIX 0 C35 1 0.832239 0.606747 0.624132 11.00000 0.02171 0.02478 = 0.05527 -0.01068 0.01604 0.00122 AFIX 137 H35A 2 0.862858 0.633891 0.680222 11.00000 -1.50000 H35B 2 0.850586 0.620713 0.574346 11.00000 -1.50000 H35C 2 0.829789 0.538678 0.631048 11.00000 -1.50000 AFIX 0 C36 1 0.583458 0.926568 0.452218 11.00000 0.01677 0.01328 = 0.01407 0.00219 0.00225 -0.00508 C37 1 0.522338 0.971926 0.453174 11.00000 0.02041 0.01577 = 0.01638 0.00045 0.00513 0.00059 C38 1 0.479872 1.008042 0.371397 11.00000 0.02137 0.02549 = 0.02097 0.00176 -0.00025 0.00441 AFIX 43 H38 2 0.437624 1.038145 0.369175 11.00000 -1.20000 AFIX 0 C39 1 0.498449 1.000607 0.293596 11.00000 0.03117 0.03225 = 0.01689 0.00614 0.00001 0.00365 AFIX 43 H39 2 0.469333 1.026427 0.238605 11.00000 -1.20000 AFIX 0 C40 1 0.559326 0.955680 0.295438 11.00000 0.03197 0.03150 = 0.01523 0.00188 0.00645 -0.00315 AFIX 43 H40 2 0.571424 0.951180 0.241392 11.00000 -1.20000 AFIX 0 C41 1 0.603281 0.916878 0.374918 11.00000 0.01785 0.02187 = 0.01730 -0.00090 0.00570 -0.00528 C42 1 0.502247 0.985116 0.538368 11.00000 0.02160 0.01711 = 0.01937 -0.00220 0.00517 0.00465 AFIX 13 H42 2 0.537657 0.953003 0.589317 11.00000 -1.20000 AFIX 0 C43 1 0.431582 0.941178 0.527976 11.00000 0.03036 0.03902 = 0.03280 -0.01208 0.01764 -0.00459 AFIX 137 H43A 2 0.396052 0.972523 0.478880 11.00000 -1.50000 H43B 2 0.420488 0.948429 0.584490 11.00000 -1.50000 H43C 2 0.432853 0.874382 0.513887 11.00000 -1.50000 AFIX 0 C44 1 0.503044 1.089425 0.560273 11.00000 0.03941 0.02005 = 0.02278 -0.00407 0.00262 0.00674 AFIX 137 H44A 2 0.550406 1.113603 0.574033 11.00000 -1.50000 H44B 2 0.486800 1.098568 0.612678 11.00000 -1.50000 H44C 2 0.472437 1.123108 0.508180 11.00000 -1.50000 AFIX 0 C45 1 0.668287 0.865699 0.373245 11.00000 0.02058 0.02669 = 0.02344 -0.00509 0.00993 -0.00345 AFIX 13 H45 2 0.693471 0.844582 0.436175 11.00000 -1.20000 AFIX 0 C46 1 0.649545 0.779117 0.313376 11.00000 0.02824 0.02981 = 0.04083 -0.01028 0.01042 -0.00404 AFIX 137 H46A 2 0.616377 0.740796 0.332132 11.00000 -1.50000 H46B 2 0.691528 0.742424 0.319154 11.00000 -1.50000 H46C 2 0.628667 0.798405 0.250309 11.00000 -1.50000 AFIX 0 C47 1 0.716508 0.930730 0.342347 11.00000 0.03394 0.03158 = 0.07612 -0.00485 0.03226 -0.00819 AFIX 137 H47A 2 0.692292 0.954066 0.281476 11.00000 -1.50000 H47B 2 0.757985 0.896007 0.341604 11.00000 -1.50000 H47C 2 0.730108 0.983737 0.384185 11.00000 -1.50000 AFIX 0 REM solvent C1S 1 0.801724 0.757519 1.122937 11.00000 0.04040 0.02600 = 0.03507 0.00293 0.01633 -0.00068 AFIX 13 H1S 2 0.828813 0.740911 1.186548 11.00000 -1.20000 AFIX 0 CL1S 4 0.773013 0.654518 1.062783 11.00000 0.04596 0.02898 = 0.09848 -0.02035 0.01190 0.00238 CL2S 4 0.855537 0.819248 1.074828 11.00000 0.08728 0.07243 = 0.07102 -0.00700 0.04782 -0.04061 CL3S 4 0.728917 0.826004 1.124189 11.00000 0.07391 0.03946 = 0.04653 0.00927 0.02731 0.02762 HKLF 4 REM mf79, 120 K, Cc REM R1 = 0.0184 for 9762 Fo > 4sig(Fo) and 0.0184 for all 9783 data REM 478 parameters refined using 2 restraints END WGHT 0.0226 10.9509 REM Highest difference peak 0.747, deepest hole -1.391, 1-sigma level 0.084 Q1 1 0.7697 0.8606 1.1531 11.00000 0.05 0.75 Q2 1 0.3831 0.2612 0.3548 11.00000 0.05 0.61 Q3 1 0.5311 0.6547 0.5439 11.00000 0.05 0.58 Q4 1 0.5100 0.7597 0.5147 11.00000 0.05 0.54 Q5 1 0.3163 0.1405 0.3569 11.00000 0.05 0.50 Q6 1 0.5502 0.7672 0.4707 11.00000 0.05 0.43 Q7 1 0.6980 0.7381 1.1585 11.00000 0.05 0.41 Q8 1 0.7575 0.6880 1.1011 11.00000 0.05 0.40 Q9 1 0.5004 0.7781 0.4570 11.00000 0.05 0.38 Q10 1 0.7726 0.6873 1.0161 11.00000 0.05 0.35 ; _shelx_res_checksum 51236 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' 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 0.54037(2) 0.71411(2) 0.50787(2) 0.01180(4) Uani 1 1 d . . . . . I1 I 0.34926(2) 0.21415(3) 0.36482(3) 0.03293(9) Uani 1 1 d . . . . . Fe1 Fe 0.49786(3) 0.40238(4) 0.61970(4) 0.01849(12) Uani 1 1 d . . . . . N1 N 0.45623(18) 0.5333(3) 0.4540(2) 0.0171(7) Uani 1 1 d . . . . . N2 N 0.40060(18) 0.6505(3) 0.3851(2) 0.0174(7) Uani 1 1 d . . . . . N3 N 0.3577(2) 0.5748(3) 0.3537(3) 0.0243(8) Uani 1 1 d . . . . . N4 N 0.67295(18) 0.7915(2) 0.6440(2) 0.0136(7) Uani 1 1 d . . . . . N5 N 0.62800(17) 0.8875(2) 0.5360(2) 0.0137(6) Uani 1 1 d . . . . . C1 C 0.5071(2) 0.4730(3) 0.5115(3) 0.0181(8) Uani 1 1 d . . . . . C2 C 0.5620(2) 0.4992(3) 0.5909(3) 0.0218(9) Uani 1 1 d . . . . . H2 H 0.571474 0.560279 0.616071 0.026 Uiso 1 1 calc R U . . . C3 C 0.5995(2) 0.4158(3) 0.6246(3) 0.0261(10) Uani 1 1 d . . . . . H3 H 0.639138 0.411696 0.676748 0.031 Uiso 1 1 calc R U . . . C4 C 0.5683(2) 0.3400(3) 0.5682(4) 0.0256(9) Uani 1 1 d . . . . . H4 H 0.583155 0.276574 0.576738 0.031 Uiso 1 1 calc R U . . . C5 C 0.5110(3) 0.3740(3) 0.4968(3) 0.0227(9) Uani 1 1 d . . . . . H5 H 0.481092 0.338360 0.448721 0.027 Uiso 1 1 calc R U . . . C6 C 0.4008(3) 0.4277(4) 0.6271(4) 0.0339(12) Uani 1 1 d . . . . . H6 H 0.365184 0.462462 0.584973 0.041 Uiso 1 1 calc R U . . . C7 C 0.4517(3) 0.4647(4) 0.7037(4) 0.0335(11) Uani 1 1 d . . . . . H7 H 0.456264 0.528533 0.721877 0.040 Uiso 1 1 calc R U . . . C8 C 0.4948(3) 0.3897(4) 0.7487(3) 0.0309(11) Uani 1 1 d . . . . . H8 H 0.533250 0.394471 0.802239 0.037 Uiso 1 1 calc R U . . . C9 C 0.4700(3) 0.3056(4) 0.6990(4) 0.0291(10) Uani 1 1 d . . . . . H9 H 0.488852 0.244549 0.713513 0.035 Uiso 1 1 calc R U . . . C10 C 0.4120(3) 0.3304(4) 0.6240(4) 0.0319(11) Uani 1 1 d . . . . . H10 H 0.385265 0.288468 0.579186 0.038 Uiso 1 1 calc R U . . . C11 C 0.4611(2) 0.6275(3) 0.4456(3) 0.0151(7) Uani 1 1 d . . . . . C12 C 0.3933(2) 0.5041(3) 0.3969(3) 0.0225(9) Uani 1 1 d . . . . . H12 H 0.377863 0.440828 0.390025 0.027 Uiso 1 1 calc R U . . . C13 C 0.3771(2) 0.7433(4) 0.3486(3) 0.0241(9) Uani 1 1 d . . . . . H13A H 0.414948 0.788448 0.370843 0.036 Uiso 1 1 calc R U . . . H13B H 0.337593 0.762508 0.368011 0.036 Uiso 1 1 calc R U . . . H13C H 0.362871 0.741074 0.282442 0.036 Uiso 1 1 calc R U . . . C21 C 0.6192(2) 0.8022(3) 0.5669(3) 0.0123(7) Uani 1 1 d . . . . . C22 C 0.7146(2) 0.8706(3) 0.6610(3) 0.0179(8) Uani 1 1 d . . . . . H22 H 0.754992 0.880533 0.711121 0.022 Uiso 1 1 calc R U . . . C23 C 0.6866(2) 0.9309(3) 0.5923(3) 0.0180(8) Uani 1 1 d . . . . . H23 H 0.703710 0.991187 0.584385 0.022 Uiso 1 1 calc R U . . . C24 C 0.6862(2) 0.7078(3) 0.6996(3) 0.0162(8) Uani 1 1 d . . . . . C25 C 0.6560(3) 0.7007(4) 0.7682(3) 0.0234(10) Uani 1 1 d . . . . . C26 C 0.6727(3) 0.6202(4) 0.8223(3) 0.0334(12) Uani 1 1 d . . . . . H26 H 0.653391 0.612120 0.870038 0.040 Uiso 1 1 calc R U . . . C27 C 0.7167(3) 0.5524(4) 0.8080(3) 0.0335(12) Uani 1 1 d . . . . . H27 H 0.727325 0.498724 0.846006 0.040 Uiso 1 1 calc R U . . . C28 C 0.7453(3) 0.5620(3) 0.7386(3) 0.0255(9) Uani 1 1 d . . . . . H28 H 0.775214 0.514648 0.729260 0.031 Uiso 1 1 calc R U . . . C29 C 0.7308(2) 0.6403(3) 0.6824(3) 0.0181(8) Uani 1 1 d . . . . . C30 C 0.6080(3) 0.7744(4) 0.7863(3) 0.0268(10) Uani 1 1 d . . . . . H30 H 0.606824 0.828714 0.745286 0.032 Uiso 1 1 calc R U . . . C31 C 0.5347(3) 0.7367(5) 0.7649(5) 0.0458(15) Uani 1 1 d . . . . . H31A H 0.517902 0.716564 0.701656 0.069 Uiso 1 1 calc R U . . . H31B H 0.504301 0.786103 0.774951 0.069 Uiso 1 1 calc R U . . . H31C H 0.534467 0.683278 0.804335 0.069 Uiso 1 1 calc R U . . . C32 C 0.6349(4) 0.8101(4) 0.8840(4) 0.0385(13) Uani 1 1 d . . . . . H32A H 0.636747 0.758019 0.925655 0.058 Uiso 1 1 calc R U . . . H32B H 0.603681 0.858773 0.893087 0.058 Uiso 1 1 calc R U . . . H32C H 0.681503 0.836375 0.895548 0.058 Uiso 1 1 calc R U . . . C33 C 0.7599(2) 0.6487(3) 0.6036(3) 0.0228(9) Uani 1 1 d . . . . . H33 H 0.762954 0.716858 0.590375 0.027 Uiso 1 1 calc R U . . . C34 C 0.7115(3) 0.6027(4) 0.5193(3) 0.0306(11) Uani 1 1 d . . . . . H34A H 0.708455 0.535380 0.530005 0.046 Uiso 1 1 calc R U . . . H34B H 0.729633 0.612197 0.468500 0.046 Uiso 1 1 calc R U . . . H34C H 0.665302 0.630853 0.504931 0.046 Uiso 1 1 calc R U . . . C35 C 0.8322(3) 0.6067(4) 0.6241(4) 0.0330(12) Uani 1 1 d . . . . . H35A H 0.862858 0.633891 0.680222 0.049 Uiso 1 1 calc R U . . . H35B H 0.850586 0.620713 0.574346 0.049 Uiso 1 1 calc R U . . . H35C H 0.829789 0.538678 0.631048 0.049 Uiso 1 1 calc R U . . . C36 C 0.5835(2) 0.9266(3) 0.4522(3) 0.0153(8) Uani 1 1 d . . . . . C37 C 0.5223(2) 0.9719(3) 0.4532(3) 0.0177(8) Uani 1 1 d . . . . . C38 C 0.4799(2) 1.0080(3) 0.3714(3) 0.0242(9) Uani 1 1 d . . . . . H38 H 0.437624 1.038145 0.369175 0.029 Uiso 1 1 calc R U . . . C39 C 0.4984(3) 1.0006(4) 0.2936(3) 0.0285(10) Uani 1 1 d . . . . . H39 H 0.469333 1.026427 0.238605 0.034 Uiso 1 1 calc R U . . . C40 C 0.5593(3) 0.9557(4) 0.2954(3) 0.0264(10) Uani 1 1 d . . . . . H40 H 0.571424 0.951180 0.241392 0.032 Uiso 1 1 calc R U . . . C41 C 0.6033(2) 0.9169(3) 0.3749(3) 0.0190(8) Uani 1 1 d . . . . . C42 C 0.5022(2) 0.9851(3) 0.5384(3) 0.0196(8) Uani 1 1 d . . . . . H42 H 0.537657 0.953003 0.589317 0.024 Uiso 1 1 calc R U . . . C43 C 0.4316(3) 0.9412(4) 0.5280(4) 0.0323(11) Uani 1 1 d . . . . . H43A H 0.396052 0.972523 0.478880 0.048 Uiso 1 1 calc R U . . . H43B H 0.420488 0.948429 0.584490 0.048 Uiso 1 1 calc R U . . . H43C H 0.432853 0.874382 0.513887 0.048 Uiso 1 1 calc R U . . . C44 C 0.5030(3) 1.0894(3) 0.5603(3) 0.0291(10) Uani 1 1 d . . . . . H44A H 0.550406 1.113603 0.574033 0.044 Uiso 1 1 calc R U . . . H44B H 0.486800 1.098568 0.612678 0.044 Uiso 1 1 calc R U . . . H44C H 0.472437 1.123108 0.508180 0.044 Uiso 1 1 calc R U . . . C45 C 0.6683(2) 0.8657(3) 0.3732(3) 0.0229(9) Uani 1 1 d . . . . . H45 H 0.693471 0.844582 0.436175 0.027 Uiso 1 1 calc R U . . . C46 C 0.6495(3) 0.7791(4) 0.3134(4) 0.0330(12) Uani 1 1 d . . . . . H46A H 0.616377 0.740796 0.332132 0.050 Uiso 1 1 calc R U . . . H46B H 0.691528 0.742424 0.319154 0.050 Uiso 1 1 calc R U . . . H46C H 0.628667 0.798405 0.250309 0.050 Uiso 1 1 calc R U . . . C47 C 0.7165(3) 0.9307(4) 0.3423(5) 0.0437(15) Uani 1 1 d . . . . . H47A H 0.692292 0.954066 0.281476 0.066 Uiso 1 1 calc R U . . . H47B H 0.757985 0.896007 0.341604 0.066 Uiso 1 1 calc R U . . . H47C H 0.730108 0.983737 0.384185 0.066 Uiso 1 1 calc R U . . . C1S C 0.8017(3) 0.7575(4) 1.1229(4) 0.0328(11) Uani 1 1 d . . . . . H1S H 0.828813 0.740911 1.186548 0.039 Uiso 1 1 calc R U . . . Cl1S Cl 0.77301(9) 0.65452(11) 1.06278(16) 0.0603(5) Uani 1 1 d . . . . . Cl2S Cl 0.85554(13) 0.81925(17) 1.07483(15) 0.0716(6) Uani 1 1 d . . . . . Cl3S Cl 0.72892(10) 0.82600(12) 1.12419(12) 0.0513(4) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01158(6) 0.01127(7) 0.01138(6) 0.00019(7) 0.00189(4) -0.00188(7) I1 0.02737(18) 0.0366(2) 0.03017(19) 0.00314(14) 0.00224(14) 0.00690(14) Fe1 0.0190(3) 0.0150(3) 0.0218(3) 0.0037(2) 0.0068(2) -0.0020(2) N1 0.0146(16) 0.0173(17) 0.0175(16) 0.0006(13) 0.0021(13) -0.0059(13) N2 0.0139(16) 0.0187(17) 0.0163(16) -0.0007(13) 0.0000(13) -0.0047(13) N3 0.0178(17) 0.027(2) 0.0247(19) -0.0031(16) 0.0019(15) -0.0095(15) N4 0.0122(16) 0.0136(17) 0.0126(16) -0.0033(12) 0.0004(13) 0.0011(12) N5 0.0131(15) 0.0125(15) 0.0148(15) -0.0014(12) 0.0030(12) -0.0012(12) C1 0.0176(19) 0.016(2) 0.020(2) 0.0018(15) 0.0054(16) -0.0025(15) C2 0.018(2) 0.017(2) 0.027(2) 0.0063(17) 0.0024(17) -0.0057(16) C3 0.018(2) 0.024(2) 0.033(3) 0.0095(19) 0.0048(18) -0.0024(18) C4 0.025(2) 0.017(2) 0.038(3) 0.0056(19) 0.015(2) 0.0010(17) C5 0.025(2) 0.017(2) 0.029(2) 0.0000(18) 0.0123(18) -0.0040(17) C6 0.025(2) 0.044(3) 0.038(3) 0.012(2) 0.018(2) 0.005(2) C7 0.042(3) 0.027(3) 0.037(3) 0.003(2) 0.021(2) 0.004(2) C8 0.040(3) 0.031(3) 0.023(2) 0.0021(19) 0.012(2) 0.000(2) C9 0.035(3) 0.025(2) 0.033(3) 0.009(2) 0.019(2) -0.002(2) C10 0.028(2) 0.035(3) 0.036(3) 0.006(2) 0.015(2) -0.011(2) C11 0.0145(18) 0.0170(19) 0.0133(17) 0.0003(14) 0.0034(14) -0.0020(15) C12 0.017(2) 0.022(2) 0.024(2) -0.0001(17) 0.0007(17) -0.0071(16) C13 0.022(2) 0.020(2) 0.026(2) 0.0048(19) 0.0013(18) 0.0010(18) C21 0.0115(17) 0.0135(17) 0.0117(17) -0.0009(14) 0.0034(14) 0.0002(14) C22 0.0156(18) 0.0160(19) 0.0192(19) -0.0038(15) 0.0012(15) -0.0010(15) C23 0.0165(18) 0.0132(18) 0.022(2) -0.0036(15) 0.0020(16) -0.0034(15) C24 0.019(2) 0.0126(19) 0.0131(19) 0.0008(14) -0.0001(16) 0.0012(14) C25 0.030(2) 0.025(2) 0.014(2) 0.0015(17) 0.0062(18) 0.0061(18) C26 0.057(3) 0.028(3) 0.018(2) 0.0058(19) 0.016(2) 0.006(2) C27 0.051(3) 0.024(2) 0.022(2) 0.0098(19) 0.005(2) 0.008(2) C28 0.029(2) 0.018(2) 0.024(2) 0.0004(17) 0.0006(18) 0.0066(18) C29 0.0170(19) 0.0140(19) 0.0208(19) -0.0032(15) 0.0025(16) -0.0003(15) C30 0.039(3) 0.025(2) 0.021(2) 0.0019(18) 0.015(2) 0.006(2) C31 0.043(3) 0.049(4) 0.053(4) -0.010(3) 0.027(3) 0.004(3) C32 0.060(4) 0.033(3) 0.024(3) -0.003(2) 0.015(3) 0.012(3) C33 0.024(2) 0.015(2) 0.034(2) -0.0013(17) 0.0155(19) 0.0035(17) C34 0.033(3) 0.036(3) 0.026(2) -0.005(2) 0.013(2) 0.009(2) C35 0.022(2) 0.025(2) 0.055(3) -0.011(2) 0.016(2) 0.0012(19) C36 0.0168(18) 0.0133(18) 0.0141(18) 0.0022(14) 0.0022(15) -0.0051(15) C37 0.020(2) 0.0158(19) 0.0164(19) 0.0004(15) 0.0051(16) 0.0006(16) C38 0.021(2) 0.025(2) 0.021(2) 0.0018(17) -0.0003(17) 0.0044(18) C39 0.031(2) 0.032(3) 0.017(2) 0.0061(18) 0.0000(18) 0.004(2) C40 0.032(2) 0.031(2) 0.015(2) 0.0019(17) 0.0064(18) -0.003(2) C41 0.0179(19) 0.022(2) 0.0173(19) -0.0009(16) 0.0057(15) -0.0053(16) C42 0.022(2) 0.017(2) 0.019(2) -0.0022(16) 0.0052(16) 0.0046(16) C43 0.030(3) 0.039(3) 0.033(3) -0.012(2) 0.018(2) -0.005(2) C44 0.039(3) 0.020(2) 0.023(2) -0.0041(18) 0.003(2) 0.007(2) C45 0.021(2) 0.027(2) 0.023(2) -0.0051(18) 0.0099(17) -0.0035(18) C46 0.028(3) 0.030(3) 0.041(3) -0.010(2) 0.010(2) -0.004(2) C47 0.034(3) 0.032(3) 0.076(5) -0.005(3) 0.032(3) -0.008(2) C1S 0.040(3) 0.026(3) 0.035(3) 0.003(2) 0.016(2) -0.001(2) Cl1S 0.0460(9) 0.0290(7) 0.0985(15) -0.0203(8) 0.0119(9) 0.0024(7) Cl2S 0.0873(15) 0.0724(13) 0.0710(12) -0.0070(10) 0.0478(11) -0.0406(12) Cl3S 0.0739(11) 0.0395(9) 0.0465(9) 0.0093(7) 0.0273(8) 0.0276(8) 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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' 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 C21 Au1 C11 178.51(16) . . ? C1 Fe1 C7 120.0(2) . . ? C1 Fe1 C8 154.9(2) . . ? C7 Fe1 C8 40.8(2) . . ? C1 Fe1 C6 107.6(2) . . ? C7 Fe1 C6 40.6(2) . . ? C8 Fe1 C6 68.5(2) . . ? C1 Fe1 C10 125.5(2) . . ? C7 Fe1 C10 68.3(2) . . ? C8 Fe1 C10 68.5(2) . . ? C6 Fe1 C10 40.4(2) . . ? C1 Fe1 C2 41.25(17) . . ? C7 Fe1 C2 107.4(2) . . ? C8 Fe1 C2 119.7(2) . . ? C6 Fe1 C2 125.8(2) . . ? C10 Fe1 C2 163.1(2) . . ? C1 Fe1 C9 162.6(2) . . ? C7 Fe1 C9 68.7(2) . . ? C8 Fe1 C9 41.0(2) . . ? C6 Fe1 C9 68.4(2) . . ? C10 Fe1 C9 40.7(2) . . ? C2 Fe1 C9 154.7(2) . . ? C1 Fe1 C4 68.41(18) . . ? C7 Fe1 C4 163.5(2) . . ? C8 Fe1 C4 126.0(2) . . ? C6 Fe1 C4 154.5(2) . . ? C10 Fe1 C4 120.1(2) . . ? C2 Fe1 C4 68.73(19) . . ? C9 Fe1 C4 107.5(2) . . ? C1 Fe1 C3 68.28(18) . . ? C7 Fe1 C3 126.5(2) . . ? C8 Fe1 C3 108.2(2) . . ? C6 Fe1 C3 163.6(2) . . ? C10 Fe1 C3 154.9(2) . . ? C2 Fe1 C3 40.68(18) . . ? C9 Fe1 C3 120.3(2) . . ? C4 Fe1 C3 40.3(2) . . ? C1 Fe1 C5 41.25(17) . . ? C7 Fe1 C5 154.8(2) . . ? C8 Fe1 C5 162.6(2) . . ? C6 Fe1 C5 119.7(2) . . ? C10 Fe1 C5 107.0(2) . . ? C2 Fe1 C5 69.60(19) . . ? C9 Fe1 C5 124.8(2) . . ? C4 Fe1 C5 40.5(2) . . ? C3 Fe1 C5 68.4(2) . . ? C11 N1 C12 108.6(4) . . ? C11 N1 C1 126.8(3) . . ? C12 N1 C1 124.6(4) . . ? C11 N2 N3 113.4(4) . . ? C11 N2 C13 127.9(4) . . ? N3 N2 C13 118.6(4) . . ? C12 N3 N2 103.8(3) . . ? C21 N4 C22 110.6(3) . . ? C21 N4 C24 124.8(3) . . ? C22 N4 C24 124.6(4) . . ? C21 N5 C23 111.2(3) . . ? C21 N5 C36 123.9(3) . . ? C23 N5 C36 124.8(3) . . ? N1 C1 C2 126.9(4) . . ? N1 C1 C5 123.9(4) . . ? C2 C1 C5 109.2(4) . . ? N1 C1 Fe1 125.9(3) . . ? C2 C1 Fe1 70.1(2) . . ? C5 C1 Fe1 70.6(3) . . ? C3 C2 C1 106.4(4) . . ? C3 C2 Fe1 69.9(3) . . ? C1 C2 Fe1 68.6(2) . . ? C3 C2 H2 126.8 . . ? C1 C2 H2 126.8 . . ? Fe1 C2 H2 126.2 . . ? C4 C3 C2 109.1(4) . . ? C4 C3 Fe1 69.8(3) . . ? C2 C3 Fe1 69.4(3) . . ? C4 C3 H3 125.5 . . ? C2 C3 H3 125.5 . . ? Fe1 C3 H3 126.9 . . ? C3 C4 C5 108.9(4) . . ? C3 C4 Fe1 69.9(3) . . ? C5 C4 Fe1 70.0(3) . . ? C3 C4 H4 125.5 . . ? C5 C4 H4 125.5 . . ? Fe1 C4 H4 126.2 . . ? C4 C5 C1 106.4(4) . . ? C4 C5 Fe1 69.5(3) . . ? C1 C5 Fe1 68.2(3) . . ? C4 C5 H5 126.8 . . ? C1 C5 H5 126.8 . . ? Fe1 C5 H5 127.1 . . ? C10 C6 C7 108.3(5) . . ? C10 C6 Fe1 69.8(3) . . ? C7 C6 Fe1 69.5(3) . . ? C10 C6 H6 125.9 . . ? C7 C6 H6 125.9 . . ? Fe1 C6 H6 126.4 . . ? C6 C7 C8 108.1(5) . . ? C6 C7 Fe1 69.9(3) . . ? C8 C7 Fe1 69.7(3) . . ? C6 C7 H7 126.0 . . ? C8 C7 H7 126.0 . . ? Fe1 C7 H7 126.1 . . ? C7 C8 C9 107.8(5) . . ? C7 C8 Fe1 69.5(3) . . ? C9 C8 Fe1 69.8(3) . . ? C7 C8 H8 126.1 . . ? C9 C8 H8 126.1 . . ? Fe1 C8 H8 126.1 . . ? C10 C9 C8 107.3(5) . . ? C10 C9 Fe1 69.5(3) . . ? C8 C9 Fe1 69.2(3) . . ? C10 C9 H9 126.3 . . ? C8 C9 H9 126.3 . . ? Fe1 C9 H9 126.6 . . ? C6 C10 C9 108.5(5) . . ? C6 C10 Fe1 69.8(3) . . ? C9 C10 Fe1 69.8(3) . . ? C6 C10 H10 125.7 . . ? C9 C10 H10 125.7 . . ? Fe1 C10 H10 126.2 . . ? N2 C11 N1 103.5(3) . . ? N2 C11 Au1 127.5(3) . . ? N1 C11 Au1 129.1(3) . . ? N3 C12 N1 110.7(4) . . ? N3 C12 H12 124.7 . . ? N1 C12 H12 124.7 . . ? N2 C13 H13A 109.5 . . ? N2 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N2 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N5 C21 N4 105.1(3) . . ? N5 C21 Au1 125.2(3) . . ? N4 C21 Au1 129.7(3) . . ? C23 C22 N4 106.7(4) . . ? C23 C22 H22 126.7 . . ? N4 C22 H22 126.7 . . ? C22 C23 N5 106.4(4) . . ? C22 C23 H23 126.8 . . ? N5 C23 H23 126.8 . . ? C25 C24 C29 124.2(4) . . ? C25 C24 N4 118.3(4) . . ? C29 C24 N4 117.5(4) . . ? C24 C25 C26 116.0(4) . . ? C24 C25 C30 123.7(4) . . ? C26 C25 C30 120.3(4) . . ? C27 C26 C25 121.7(5) . . ? C27 C26 H26 119.2 . . ? C25 C26 H26 119.2 . . ? C26 C27 C28 120.4(4) . . ? C26 C27 H27 119.8 . . ? C28 C27 H27 119.8 . . ? C27 C28 C29 120.9(4) . . ? C27 C28 H28 119.6 . . ? C29 C28 H28 119.6 . . ? C28 C29 C24 116.9(4) . . ? C28 C29 C33 120.7(4) . . ? C24 C29 C33 122.3(4) . . ? C25 C30 C31 110.8(5) . . ? C25 C30 C32 111.4(4) . . ? C31 C30 C32 110.8(5) . . ? C25 C30 H30 107.9 . . ? C31 C30 H30 107.9 . . ? C32 C30 H30 107.9 . . ? 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 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34 C33 C35 109.4(4) . . ? C34 C33 C29 110.7(4) . . ? C35 C33 C29 113.0(4) . . ? C34 C33 H33 107.9 . . ? C35 C33 H33 107.9 . . ? C29 C33 H33 107.9 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C41 C36 C37 123.4(4) . . ? C41 C36 N5 118.3(4) . . ? C37 C36 N5 118.3(4) . . ? C38 C37 C36 117.2(4) . . ? C38 C37 C42 119.7(4) . . ? C36 C37 C42 123.1(4) . . ? C39 C38 C37 120.9(4) . . ? C39 C38 H38 119.6 . . ? C37 C38 H38 119.6 . . ? C38 C39 C40 120.3(4) . . ? C38 C39 H39 119.9 . . ? C40 C39 H39 119.9 . . ? C39 C40 C41 121.4(4) . . ? C39 C40 H40 119.3 . . ? C41 C40 H40 119.3 . . ? C36 C41 C40 116.8(4) . . ? C36 C41 C45 123.5(4) . . ? C40 C41 C45 119.7(4) . . ? C37 C42 C44 109.3(4) . . ? C37 C42 C43 110.9(4) . . ? C44 C42 C43 111.6(4) . . ? C37 C42 H42 108.3 . . ? C44 C42 H42 108.3 . . ? C43 C42 H42 108.3 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C42 C44 H44A 109.5 . . ? C42 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C42 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C41 C45 C46 110.4(4) . . ? C41 C45 C47 111.0(4) . . ? C46 C45 C47 111.2(4) . . ? C41 C45 H45 108.0 . . ? C46 C45 H45 108.0 . . ? C47 C45 H45 108.0 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? Cl1S C1S Cl2S 110.1(3) . . ? Cl1S C1S Cl3S 109.3(3) . . ? Cl2S C1S Cl3S 111.2(3) . . ? Cl1S C1S H1S 108.7 . . ? Cl2S C1S H1S 108.7 . . ? Cl3S C1S H1S 108.7 . . ? 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 C21 2.017(4) . ? Au1 C11 2.020(4) . ? Fe1 C1 2.022(4) . ? Fe1 C7 2.036(5) . ? Fe1 C8 2.038(5) . ? Fe1 C6 2.041(5) . ? Fe1 C10 2.042(5) . ? Fe1 C2 2.042(4) . ? Fe1 C9 2.046(5) . ? Fe1 C4 2.047(5) . ? Fe1 C3 2.049(5) . ? Fe1 C5 2.054(5) . ? N1 C11 1.357(5) . ? N1 C12 1.374(5) . ? N1 C1 1.426(6) . ? N2 C11 1.335(5) . ? N2 N3 1.377(5) . ? N2 C13 1.460(6) . ? N3 C12 1.299(6) . ? N4 C21 1.355(5) . ? N4 C22 1.385(5) . ? N4 C24 1.450(5) . ? N5 C21 1.341(5) . ? N5 C23 1.384(5) . ? N5 C36 1.447(5) . ? C1 C2 1.431(6) . ? C1 C5 1.436(6) . ? C2 C3 1.422(6) . ? C2 H2 0.9500 . ? C3 C4 1.412(7) . ? C3 H3 0.9500 . ? C4 C5 1.421(7) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C10 1.410(8) . ? C6 C7 1.414(8) . ? C6 H6 0.9500 . ? C7 C8 1.421(8) . ? C7 H7 0.9500 . ? C8 C9 1.431(8) . ? C8 H8 0.9500 . ? C9 C10 1.421(8) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C12 H12 0.9500 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C22 C23 1.352(6) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 C25 1.392(7) . ? C24 C29 1.404(6) . ? C25 C26 1.403(7) . ? C25 C30 1.517(7) . ? C26 C27 1.380(8) . ? C26 H26 0.9500 . ? C27 C28 1.385(8) . ? C27 H27 0.9500 . ? C28 C29 1.393(6) . ? C28 H28 0.9500 . ? C29 C33 1.525(6) . ? C30 C31 1.519(9) . ? C30 C32 1.534(7) . ? C30 H30 1.0000 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34 1.521(7) . ? C33 C35 1.524(6) . ? C33 H33 1.0000 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C41 1.391(6) . ? C36 C37 1.403(6) . ? C37 C38 1.395(6) . ? C37 C42 1.517(6) . ? C38 C39 1.381(7) . ? C38 H38 0.9500 . ? C39 C40 1.384(7) . ? C39 H39 0.9500 . ? C40 C41 1.395(6) . ? C40 H40 0.9500 . ? C41 C45 1.515(6) . ? C42 C44 1.526(6) . ? C42 C43 1.527(7) . ? C42 H42 1.0000 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.523(7) . ? C45 C47 1.531(7) . ? C45 H45 1.0000 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C1S Cl1S 1.742(6) . ? C1S Cl2S 1.744(6) . ? C1S Cl3S 1.777(6) . ? C1S H1S 1.0000 . ?