#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:14:13 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/40/7134085.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_7134085
loop_
_publ_author_name
'Chakraborty, Supratim'
'Gorski, Aleksander'
'Danylyuk, Oksana'
'Niemirowicz-Laskowska, Katarzyna'
'Car, Halina'
'Michalak, Michał'
_publ_section_title
;
 NHC-Au-xanthate complexes.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1697
_journal_page_last               1700
_journal_paper_doi               10.1039/d4cc05193a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C72 H61 Au N2 O S2, C H2 Cl2'
_chemical_formula_sum            'C73 H63 Au Cl2 N2 O S2'
_chemical_formula_weight         1316.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-10-30 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8330(2)
_cell_length_b                   24.6372(2)
_cell_length_c                   25.5224(2)
_cell_measurement_reflns_used    39990
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      30.107
_cell_measurement_theta_min      2.4290
_cell_volume                     11842.20(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13610
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.098
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       prism
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         13610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0390P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7497
_reflns_number_total             13610
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05193a3.cif
_cod_data_source_block           shelx_CCDC6
_cod_depositor_comments
'Adding full bibliography for 7134079--7134090.cif.'
_cod_database_code               7134085
_shelx_shelxl_version_number     2019/3
_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   0.589
_shelx_estimated_absorpt_t_max   0.721
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
Cl1 Cl 0.52490(6) 0.09774(4) -0.01633(4) 0.0501(3) Uani 1 1 d . . . . .
Cl2 Cl 0.46902(7) 0.17293(5) -0.09357(5) 0.0711(4) Uani 1 1 d . . . . .
C1S C 0.5209(3) 0.1166(2) -0.08371(17) 0.0672(16) Uani 1 1 d . . . . .
H1S1 H 0.569512 0.123996 -0.096572 0.081 Uiso 1 1 calc R U . . .
H1S2 H 0.501425 0.085932 -0.104277 0.081 Uiso 1 1 calc R U . . .
Au1 Au 0.24930(2) 0.20821(2) 0.20332(2) 0.01366(4) Uani 1 1 d . . . . .
S1 S 0.15843(4) 0.19485(4) 0.26195(3) 0.0200(2) Uani 1 1 d . . . . .
S2 S 0.15275(5) 0.17878(4) 0.37711(4) 0.0317(2) Uani 1 1 d . . . . .
N1 N 0.32365(12) 0.20989(10) 0.09750(10) 0.0110(6) Uani 1 1 d . . . . .
N2 N 0.39841(13) 0.20581(10) 0.16091(10) 0.0118(6) Uani 1 1 d . . . . .
O1 O 0.26852(11) 0.20324(10) 0.32238(10) 0.0253(6) Uani 1 1 d . . . . .
C1 C 0.32813(16) 0.21087(12) 0.15077(12) 0.0127(7) Uani 1 1 d . . . . .
C2 C 0.39081(15) 0.20408(12) 0.07502(13) 0.0136(7) Uani 1 1 d . . . . .
H2 H 0.401586 0.202124 0.038704 0.016 Uiso 1 1 calc R U . . .
C3 C 0.43714(16) 0.20180(13) 0.11494(13) 0.0159(7) Uani 1 1 d . . . . .
H3 H 0.487207 0.198110 0.112169 0.019 Uiso 1 1 calc R U . . .
C4 C 0.25857(16) 0.22016(13) 0.06901(12) 0.0130(7) Uani 1 1 d . . . . .
C5 C 0.24281(17) 0.27350(13) 0.05545(12) 0.0138(7) Uani 1 1 d . . . . .
C6 C 0.18006(16) 0.28285(12) 0.02732(12) 0.0142(7) Uani 1 1 d . . . . .
H6 H 0.168641 0.318773 0.016752 0.017 Uiso 1 1 calc R U . . .
C7 C 0.13434(16) 0.24080(13) 0.01461(12) 0.0144(7) Uani 1 1 d . . . . .
C8 C 0.15184(15) 0.18767(13) 0.02959(12) 0.0130(7) Uani 1 1 d . . . . .
H8 H 0.120250 0.158855 0.021309 0.016 Uiso 1 1 calc R U . . .
C9 C 0.21420(17) 0.17633(13) 0.05619(12) 0.0118(7) Uani 1 1 d . . . . .
C10 C 0.28906(16) 0.32165(13) 0.07297(13) 0.0148(7) Uani 1 1 d . . . . .
H10 H 0.330265 0.305282 0.091964 0.018 Uiso 1 1 calc R U . . .
C11 C 0.25089(18) 0.35701(12) 0.11321(12) 0.0160(6) Uani 1 1 d . . . . .
C12 C 0.19625(17) 0.33657(14) 0.14472(13) 0.0197(8) Uani 1 1 d . . . . .
H12 H 0.180110 0.300475 0.139277 0.024 Uiso 1 1 calc R U . . .
C13 C 0.16545(18) 0.36740(15) 0.18327(14) 0.0266(9) Uani 1 1 d . . . . .
H13 H 0.128875 0.352297 0.204356 0.032 Uiso 1 1 calc R U . . .
C14 C 0.18744(19) 0.42082(16) 0.19177(14) 0.0290(9) Uani 1 1 d . . . . .
H14 H 0.165378 0.442447 0.217930 0.035 Uiso 1 1 calc R U . . .
C15 C 0.24199(19) 0.44178(14) 0.16141(14) 0.0273(9) Uani 1 1 d . . . . .
H15 H 0.257819 0.477911 0.167119 0.033 Uiso 1 1 calc R U . . .
C16 C 0.27366(17) 0.41043(14) 0.12276(14) 0.0211(8) Uani 1 1 d . . . . .
H16 H 0.311245 0.425274 0.102478 0.025 Uiso 1 1 calc R U . . .
C17 C 0.32092(16) 0.35245(13) 0.02692(13) 0.0138(7) Uani 1 1 d . . . . .
C18 C 0.28457(18) 0.39293(14) 0.00027(13) 0.0201(8) Uani 1 1 d . . . . .
H18 H 0.237217 0.401256 0.010269 0.024 Uiso 1 1 calc R U . . .
C19 C 0.31551(18) 0.42155(14) -0.04056(14) 0.0241(9) Uani 1 1 d . . . . .
H19 H 0.289475 0.448974 -0.058314 0.029 Uiso 1 1 calc R U . . .
C20 C 0.38492(18) 0.40984(14) -0.05534(14) 0.0246(9) Uani 1 1 d . . . . .
H20 H 0.406703 0.429365 -0.083121 0.030 Uiso 1 1 calc R U . . .
C21 C 0.42183(17) 0.36977(14) -0.02946(13) 0.0234(8) Uani 1 1 d . . . . .
H21 H 0.469214 0.361578 -0.039487 0.028 Uiso 1 1 calc R U . . .
C22 C 0.39017(17) 0.34126(13) 0.01123(13) 0.0191(8) Uani 1 1 d . . . . .
H22 H 0.416225 0.313627 0.028665 0.023 Uiso 1 1 calc R U . . .
C23 C 0.23614(14) 0.11839(13) 0.06706(13) 0.0149(8) Uani 1 1 d . . . . .
H23 H 0.272852 0.119872 0.095328 0.018 Uiso 1 1 calc R U . . .
C24 C 0.27172(15) 0.09208(13) 0.01927(13) 0.0154(8) Uani 1 1 d . . . . .
C25 C 0.28265(17) 0.11964(14) -0.02700(13) 0.0207(8) Uani 1 1 d . . . . .
H25 H 0.268781 0.156612 -0.029593 0.025 Uiso 1 1 calc R U . . .
C26 C 0.31368(18) 0.09425(15) -0.07002(15) 0.0275(9) Uani 1 1 d . . . . .
H26 H 0.320073 0.113545 -0.101900 0.033 Uiso 1 1 calc R U . . .
C27 C 0.33526(17) 0.04036(15) -0.06594(15) 0.0268(9) Uani 1 1 d . . . . .
H27 H 0.356186 0.022554 -0.095127 0.032 Uiso 1 1 calc R U . . .
C28 C 0.32615(17) 0.01315(14) -0.01957(15) 0.0259(9) Uani 1 1 d . . . . .
H28 H 0.341756 -0.023382 -0.016511 0.031 Uiso 1 1 calc R U . . .
C29 C 0.29447(17) 0.03839(14) 0.02275(14) 0.0214(8) Uani 1 1 d . . . . .
H29 H 0.288140 0.018939 0.054550 0.026 Uiso 1 1 calc R U . . .
C30 C 0.17476(16) 0.08324(13) 0.08817(14) 0.0177(8) Uani 1 1 d . . . . .
C31 C 0.13234(17) 0.05255(13) 0.05519(16) 0.0263(9) Uani 1 1 d . . . . .
H31 H 0.139922 0.053718 0.018405 0.032 Uiso 1 1 calc R U . . .
C32 C 0.07823(19) 0.01974(16) 0.0758(2) 0.0391(11) Uani 1 1 d . . . . .
H32 H 0.049273 -0.001388 0.053150 0.047 Uiso 1 1 calc R U . . .
C33 C 0.0675(2) 0.01843(17) 0.1289(2) 0.0490(14) Uani 1 1 d . . . . .
H33 H 0.030819 -0.003744 0.142903 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1091(2) 0.04880(15) 0.16251(19) 0.0399(12) Uani 1 1 d . . . . .
H34 H 0.101095 0.047571 0.199243 0.048 Uiso 1 1 calc R U . . .
C35 C 0.16286(19) 0.08121(14) 0.14205(15) 0.0273(9) Uani 1 1 d . . . . .
H35 H 0.191695 0.102122 0.164968 0.033 Uiso 1 1 calc R U . . .
C36 C 0.06589(15) 0.25140(14) -0.01504(13) 0.0184(8) Uani 1 1 d . . . . .
H36A H 0.060099 0.290546 -0.020377 0.028 Uiso 1 1 calc R U . . .
H36B H 0.025652 0.237410 0.005207 0.028 Uiso 1 1 calc R U . . .
H36C H 0.067728 0.233107 -0.049111 0.028 Uiso 1 1 calc R U . . .
C37 C 0.42906(15) 0.20661(13) 0.21330(12) 0.0121(7) Uani 1 1 d . . . . .
C38 C 0.43132(15) 0.15835(12) 0.24181(13) 0.0125(7) Uani 1 1 d . . . . .
C39 C 0.46735(16) 0.15952(13) 0.28935(12) 0.0149(7) Uani 1 1 d . . . . .
H39 H 0.470671 0.127110 0.309369 0.018 Uiso 1 1 calc R U . . .
C40 C 0.49874(16) 0.20668(14) 0.30855(12) 0.0151(7) Uani 1 1 d . . . . .
C41 C 0.49009(16) 0.25472(14) 0.28024(13) 0.0159(8) Uani 1 1 d . . . . .
H41 H 0.508512 0.287530 0.294286 0.019 Uiso 1 1 calc R U . . .
C42 C 0.45537(15) 0.25612(13) 0.23213(13) 0.0141(7) Uani 1 1 d . . . . .
C43 C 0.44396(16) 0.30904(12) 0.20208(13) 0.0145(7) Uani 1 1 d . . . . .
H43 H 0.402720 0.302289 0.178268 0.017 Uiso 1 1 calc R U . . .
C44 C 0.42128(17) 0.35530(13) 0.23800(13) 0.0169(8) Uani 1 1 d . . . . .
C45 C 0.4687(2) 0.39355(14) 0.25606(14) 0.0241(8) Uani 1 1 d . . . . .
H45 H 0.517646 0.389941 0.247854 0.029 Uiso 1 1 calc R U . . .
C46 C 0.4458(2) 0.43780(15) 0.28642(14) 0.0315(10) Uani 1 1 d . . . . .
H46 H 0.479009 0.463778 0.298954 0.038 Uiso 1 1 calc R U . . .
C47 C 0.3751(2) 0.44293(16) 0.29765(15) 0.0355(10) Uani 1 1 d . . . . .
H47 H 0.358852 0.473454 0.316962 0.043 Uiso 1 1 calc R U . . .
C48 C 0.3272(2) 0.40409(19) 0.28116(15) 0.0442(12) Uani 1 1 d . . . . .
H48 H 0.278469 0.407386 0.290098 0.053 Uiso 1 1 calc R U . . .
C49 C 0.35018(18) 0.36038(15) 0.25163(14) 0.0293(9) Uani 1 1 d . . . . .
H49 H 0.317056 0.333643 0.240599 0.035 Uiso 1 1 calc R U . . .
C50 C 0.50523(17) 0.32635(13) 0.16655(13) 0.0154(7) Uani 1 1 d . . . . .
C51 C 0.49059(18) 0.36106(13) 0.12555(13) 0.0193(8) Uani 1 1 d . . . . .
H51 H 0.442841 0.371658 0.119290 0.023 Uiso 1 1 calc R U . . .
C52 C 0.54356(18) 0.38081(14) 0.09339(13) 0.0248(9) Uani 1 1 d . . . . .
H52 H 0.532389 0.404547 0.065236 0.030 Uiso 1 1 calc R U . . .
C53 C 0.61361(19) 0.36546(14) 0.10275(14) 0.0256(9) Uani 1 1 d . . . . .
H53 H 0.650743 0.378729 0.081059 0.031 Uiso 1 1 calc R U . . .
C54 C 0.62855(18) 0.33108(14) 0.14349(15) 0.0254(9) Uani 1 1 d . . . . .
H54 H 0.676327 0.320734 0.150049 0.030 Uiso 1 1 calc R U . . .
C55 C 0.57489(17) 0.31124(13) 0.17520(14) 0.0210(8) Uani 1 1 d . . . . .
H55 H 0.586007 0.287107 0.203046 0.025 Uiso 1 1 calc R U . . .
C56 C 0.39533(16) 0.10794(13) 0.22068(12) 0.0140(7) Uani 1 1 d . . . . .
H56 H 0.350662 0.120919 0.203599 0.017 Uiso 1 1 calc R U . . .
C57 C 0.43772(17) 0.07949(13) 0.17736(13) 0.0167(8) Uani 1 1 d . . . . .
C58 C 0.40100(19) 0.04472(15) 0.14413(14) 0.0266(9) Uani 1 1 d . . . . .
H58 H 0.351660 0.039001 0.149574 0.032 Uiso 1 1 calc R U . . .
C59 C 0.4346(2) 0.01834(17) 0.10342(17) 0.0380(11) Uani 1 1 d . . . . .
H59 H 0.408837 -0.005617 0.081310 0.046 Uiso 1 1 calc R U . . .
C60 C 0.5060(2) 0.02710(16) 0.09517(15) 0.0330(10) Uani 1 1 d . . . . .
H60 H 0.529478 0.009431 0.066978 0.040 Uiso 1 1 calc R U . . .
C61 C 0.54371(19) 0.06160(15) 0.12783(15) 0.0291(9) Uani 1 1 d . . . . .
H61 H 0.592867 0.067657 0.121860 0.035 Uiso 1 1 calc R U . . .
C62 C 0.50957(17) 0.08748(14) 0.16953(14) 0.0225(8) Uani 1 1 d . . . . .
H62 H 0.535636 0.110477 0.192399 0.027 Uiso 1 1 calc R U . . .
C63 C 0.37160(17) 0.06798(13) 0.26340(13) 0.0151(7) Uani 1 1 d . . . . .
C64 C 0.41333(17) 0.02427(14) 0.27968(13) 0.0187(8) Uani 1 1 d . . . . .
H64 H 0.459191 0.019141 0.264992 0.022 Uiso 1 1 calc R U . . .
C65 C 0.38832(17) -0.01160(13) 0.31702(13) 0.0182(8) Uani 1 1 d . . . . .
H65 H 0.417027 -0.041313 0.327702 0.022 Uiso 1 1 calc R U . . .
C66 C 0.32197(18) -0.00455(13) 0.33889(13) 0.0193(8) Uani 1 1 d . . . . .
H66 H 0.304975 -0.029592 0.364264 0.023 Uiso 1 1 calc R U . . .
C67 C 0.28050(19) 0.03855(14) 0.32405(14) 0.0225(8) Uani 1 1 d . . . . .
H67 H 0.235221 0.043822 0.339644 0.027 Uiso 1 1 calc R U . . .
C68 C 0.30492(17) 0.07455(14) 0.28609(13) 0.0194(8) Uani 1 1 d . . . . .
H68 H 0.275701 0.104012 0.275518 0.023 Uiso 1 1 calc R U . . .
C69 C 0.19829(18) 0.19245(14) 0.32340(15) 0.0231(9) Uani 1 1 d . . . . .
C70 C 0.30869(19) 0.20037(15) 0.37001(14) 0.0280(9) Uani 1 1 d . . . . .
H70A H 0.358471 0.190819 0.361609 0.034 Uiso 1 1 calc R U . . .
H70B H 0.289029 0.171208 0.392405 0.034 Uiso 1 1 calc R U . . .
C71 C 0.3076(2) 0.25290(17) 0.39979(16) 0.0451(12) Uani 1 1 d . . . . .
H71A H 0.335589 0.249071 0.431927 0.068 Uiso 1 1 calc R U . . .
H71B H 0.327897 0.281760 0.378041 0.068 Uiso 1 1 calc R U . . .
H71C H 0.258462 0.262151 0.408834 0.068 Uiso 1 1 calc R U . . .
C2B C 0.54151(18) 0.20500(14) 0.35823(14) 0.0248(8) Uani 1 1 d . . . . .
H2B1 H 0.559634 0.241392 0.366049 0.037 Uiso 1 1 calc R U . . .
H2B2 H 0.511359 0.192607 0.387143 0.037 Uiso 1 1 calc R U . . .
H2B3 H 0.581444 0.179891 0.353879 0.037 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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'
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'
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
Cl2 C1S Cl1 112.1(3) . . ?
C1 Au1 S1 173.58(9) . . ?
C69 S1 Au1 105.70(12) . . ?
C1 N1 C2 110.8(2) . . ?
C1 N1 C4 123.4(2) . . ?
C2 N1 C4 125.4(2) . . ?
C1 N2 C3 111.1(3) . . ?
C1 N2 C37 124.2(3) . . ?
C3 N2 C37 124.7(2) . . ?
C69 O1 C70 119.4(3) . . ?
N2 C1 N1 104.5(3) . . ?
N2 C1 Au1 126.4(2) . . ?
N1 C1 Au1 128.5(2) . . ?
C3 C2 N1 106.3(3) . . ?
C2 C3 N2 107.3(3) . . ?
C5 C4 C9 122.8(3) . . ?
C5 C4 N1 118.1(3) . . ?
C9 C4 N1 119.1(3) . . ?
C4 C5 C6 117.5(3) . . ?
C4 C5 C10 122.4(3) . . ?
C6 C5 C10 120.0(3) . . ?
C7 C6 C5 121.4(3) . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 C36 121.1(3) . . ?
C8 C7 C36 119.7(3) . . ?
C9 C8 C7 121.4(3) . . ?
C8 C9 C4 117.6(3) . . ?
C8 C9 C23 120.8(3) . . ?
C4 C9 C23 121.4(3) . . ?
C17 C10 C11 114.9(3) . . ?
C17 C10 C5 112.5(3) . . ?
C11 C10 C5 111.7(3) . . ?
C12 C11 C16 117.5(3) . . ?
C12 C11 C10 121.8(3) . . ?
C16 C11 C10 120.5(3) . . ?
C13 C12 C11 121.6(3) . . ?
C12 C13 C14 120.5(3) . . ?
C15 C14 C13 118.9(3) . . ?
C14 C15 C16 120.6(3) . . ?
C15 C16 C11 120.9(3) . . ?
C18 C17 C22 117.6(3) . . ?
C18 C17 C10 122.8(3) . . ?
C22 C17 C10 119.5(3) . . ?
C19 C18 C17 121.8(3) . . ?
C18 C19 C20 119.6(3) . . ?
C21 C20 C19 119.6(3) . . ?
C20 C21 C22 120.3(3) . . ?
C21 C22 C17 121.2(3) . . ?
C9 C23 C24 111.8(3) . . ?
C9 C23 C30 112.9(2) . . ?
C24 C23 C30 111.6(3) . . ?
C25 C24 C29 118.5(3) . . ?
C25 C24 C23 122.6(3) . . ?
C29 C24 C23 119.0(3) . . ?
C24 C25 C26 121.2(3) . . ?
C25 C26 C27 119.5(4) . . ?
C28 C27 C26 119.6(3) . . ?
C27 C28 C29 120.6(3) . . ?
C28 C29 C24 120.7(3) . . ?
C31 C30 C35 119.2(3) . . ?
C31 C30 C23 121.8(3) . . ?
C35 C30 C23 119.0(3) . . ?
C30 C31 C32 120.4(4) . . ?
C33 C32 C31 119.4(4) . . ?
C32 C33 C34 121.1(4) . . ?
C33 C34 C35 119.4(4) . . ?
C34 C35 C30 120.5(4) . . ?
C38 C37 C42 123.5(3) . . ?
C38 C37 N2 118.7(3) . . ?
C42 C37 N2 117.8(3) . . ?
C39 C38 C37 116.9(3) . . ?
C39 C38 C56 123.1(3) . . ?
C37 C38 C56 120.0(3) . . ?
C38 C39 C40 122.1(3) . . ?
C39 C40 C41 118.4(3) . . ?
C39 C40 C2B 120.1(3) . . ?
C41 C40 C2B 121.5(3) . . ?
C42 C41 C40 122.2(3) . . ?
C41 C42 C37 116.5(3) . . ?
C41 C42 C43 122.0(3) . . ?
C37 C42 C43 121.4(3) . . ?
C44 C43 C42 112.1(3) . . ?
C44 C43 C50 111.1(3) . . ?
C42 C43 C50 115.4(3) . . ?
C45 C44 C49 118.6(3) . . ?
C45 C44 C43 122.1(3) . . ?
C49 C44 C43 119.2(3) . . ?
C44 C45 C46 121.1(3) . . ?
C47 C46 C45 119.0(4) . . ?
C46 C47 C48 120.5(4) . . ?
C47 C48 C49 120.1(4) . . ?
C48 C49 C44 120.5(4) . . ?
C51 C50 C55 118.6(3) . . ?
C51 C50 C43 118.2(3) . . ?
C55 C50 C43 123.2(3) . . ?
C50 C51 C52 121.7(3) . . ?
C51 C52 C53 119.1(3) . . ?
C54 C53 C52 119.5(3) . . ?
C53 C54 C55 120.8(3) . . ?
C50 C55 C54 120.3(3) . . ?
C38 C56 C57 113.5(3) . . ?
C38 C56 C63 113.8(3) . . ?
C57 C56 C63 111.7(3) . . ?
C62 C57 C58 119.1(3) . . ?
C62 C57 C56 123.3(3) . . ?
C58 C57 C56 117.6(3) . . ?
C59 C58 C57 121.4(3) . . ?
C60 C59 C58 119.3(4) . . ?
C59 C60 C61 120.3(4) . . ?
C60 C61 C62 120.1(3) . . ?
C57 C62 C61 119.7(3) . . ?
C68 C63 C64 118.3(3) . . ?
C68 C63 C56 118.9(3) . . ?
C64 C63 C56 122.8(3) . . ?
C65 C64 C63 120.4(3) . . ?
C66 C65 C64 120.5(3) . . ?
C67 C66 C65 120.1(3) . . ?
C66 C67 C68 119.8(3) . . ?
C67 C68 C63 120.9(3) . . ?
O1 C69 S2 124.4(3) . . ?
O1 C69 S1 113.5(3) . . ?
S2 C69 S1 122.1(2) . . ?
O1 C70 C71 112.3(3) . . ?
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
Cl1 C1S 1.783(4) . ?
Cl2 C1S 1.716(5) . ?
Au1 C1 2.002(3) . ?
Au1 S1 2.2971(8) . ?
S1 C69 1.740(4) . ?
S2 C69 1.652(4) . ?
N1 C1 1.362(4) . ?
N1 C2 1.396(4) . ?
N1 C4 1.447(4) . ?
N2 C1 1.354(4) . ?
N2 C3 1.385(4) . ?
N2 C37 1.457(4) . ?
O1 C69 1.349(4) . ?
O1 C70 1.434(4) . ?
C2 C3 1.342(4) . ?
C4 C5 1.391(4) . ?
C4 C9 1.404(4) . ?
C5 C6 1.402(4) . ?
C5 C10 1.538(4) . ?
C6 C7 1.386(4) . ?
C7 C8 1.403(4) . ?
C7 C36 1.517(4) . ?
C8 C9 1.385(4) . ?
C9 C23 1.512(4) . ?
C10 C17 1.522(4) . ?
C10 C11 1.527(4) . ?
C11 C12 1.400(4) . ?
C11 C16 1.406(4) . ?
C12 C13 1.372(5) . ?
C13 C14 1.397(5) . ?
C14 C15 1.387(5) . ?
C15 C16 1.388(5) . ?
C17 C18 1.388(4) . ?
C17 C22 1.392(4) . ?
C18 C19 1.387(4) . ?
C19 C20 1.391(5) . ?
C20 C21 1.376(5) . ?
C21 C22 1.388(4) . ?
C23 C24 1.535(4) . ?
C23 C30 1.542(4) . ?
C24 C25 1.378(4) . ?
C24 C29 1.393(4) . ?
C25 C26 1.392(5) . ?
C26 C27 1.392(5) . ?
C27 C28 1.371(5) . ?
C28 C29 1.382(4) . ?
C30 C31 1.385(5) . ?
C30 C35 1.394(5) . ?
C31 C32 1.403(5) . ?
C32 C33 1.372(6) . ?
C33 C34 1.381(6) . ?
C34 C35 1.391(5) . ?
C37 C38 1.395(4) . ?
C37 C42 1.402(4) . ?
C38 C39 1.391(4) . ?
C38 C56 1.514(4) . ?
C39 C40 1.393(4) . ?
C40 C41 1.396(4) . ?
C40 C2B 1.503(4) . ?
C41 C42 1.392(4) . ?
C42 C43 1.528(4) . ?
C43 C44 1.524(4) . ?
C43 C50 1.528(4) . ?
C44 C45 1.377(4) . ?
C44 C49 1.389(4) . ?
C45 C46 1.405(5) . ?
C46 C47 1.368(5) . ?
C47 C48 1.381(6) . ?
C48 C49 1.383(5) . ?
C50 C51 1.379(4) . ?
C50 C55 1.381(4) . ?
C51 C52 1.380(4) . ?
C52 C53 1.393(5) . ?
C53 C54 1.370(5) . ?
C54 C55 1.384(4) . ?
C56 C57 1.533(4) . ?
C56 C63 1.535(4) . ?
C57 C62 1.382(4) . ?
C57 C58 1.390(5) . ?
C58 C59 1.380(5) . ?
C59 C60 1.378(5) . ?
C60 C61 1.386(5) . ?
C61 C62 1.397(5) . ?
C63 C68 1.392(4) . ?
C63 C64 1.397(4) . ?
C64 C65 1.382(4) . ?
C65 C66 1.379(4) . ?
C66 C67 1.372(5) . ?
C67 C68 1.392(4) . ?
C70 C71 1.501(5) . ?
