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#$Date: 2025-03-04 20:14:13 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/40/7134089.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_7134089
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 O3 S2, 3(C H2 Cl2)'
_chemical_formula_sum            'C75 H67 Au Cl6 N2 O3 S2'
_chemical_formula_weight         1518.09
_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     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                 105.269(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7943(1)
_cell_length_b                   18.7129(1)
_cell_length_c                   24.2110(2)
_cell_measurement_reflns_used    48781
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      30.0190
_cell_measurement_theta_min      2.5480
_cell_volume                     6903.14(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_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_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            110109
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.140
_diffrn_reflns_theta_min         2.056
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.66a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         18874
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0316P)²+16.7991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16051
_reflns_number_total             18874
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05193a3.cif
_cod_data_source_block           shelx_CCDC10
_cod_depositor_comments
'Adding full bibliography for 7134079--7134090.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7134089
_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.
;
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
Cl1 Cl 0.7549(5) 0.5840(3) 0.7934(3) 0.136(3) Uani 0.571(9) 1 d D . P A 1
Cl2 Cl 0.66145(13) 0.45380(13) 0.78690(11) 0.0412(8) Uani 0.571(9) 1 d D . P A 1
C1S C 0.7687(6) 0.4968(5) 0.7987(5) 0.047(3) Uani 0.571(9) 1 d D . P A 1
H1S1 H 0.805993 0.484337 0.837128 0.056 Uiso 0.571(9) 1 calc R U P A 1
H1S2 H 0.798334 0.479860 0.769790 0.056 Uiso 0.571(9) 1 calc R U P A 1
Cl1A Cl 0.75504(19) 0.58961(14) 0.79132(13) 0.0287(8) Uani 0.429(9) 1 d D . P A
2
Cl2A Cl 0.7005(9) 0.4495(3) 0.8201(6) 0.177(5) Uani 0.429(9) 1 d D . P A 2
C1SA C 0.7887(13) 0.5077(8) 0.8042(11) 0.098(9) Uani 0.429(9) 1 d D . P A 2
H1S3 H 0.841207 0.506809 0.837247 0.118 Uiso 0.429(9) 1 calc R U P A 2
H1S4 H 0.805584 0.488351 0.770533 0.118 Uiso 0.429(9) 1 calc R U P A 2
Cl3 Cl 0.27045(9) 0.28250(8) 0.74292(7) 0.0778(4) Uani 1 1 d . . . . .
Cl4 Cl 0.21767(9) 0.34770(13) 0.63029(7) 0.1035(7) Uani 1 1 d . . . . .
C2S C 0.2176(3) 0.3517(3) 0.7022(2) 0.0633(13) Uani 1 1 d . . . . .
H2S1 H 0.245585 0.396982 0.718621 0.076 Uiso 1 1 calc R U . . .
H2S2 H 0.156000 0.352665 0.704649 0.076 Uiso 1 1 calc R U . . .
Cl5 Cl -0.0893(2) 0.96589(15) 0.44477(11) 0.0896(10) Uani 0.620(4) 1 d D . P B 1
Cl6 Cl -0.1255(2) 0.8350(2) 0.49543(16) 0.1009(12) Uani 0.620(4) 1 d D U P B 1
C3S C -0.1102(10) 0.9251(5) 0.4952(4) 0.118(6) Uani 0.620(4) 1 d D U P B 1
H3S1 H -0.163893 0.947189 0.501406 0.141 Uiso 0.620(4) 1 calc R U P B 1
H3S2 H -0.062045 0.936239 0.529569 0.141 Uiso 0.620(4) 1 calc R U P B 1
Cl5A Cl -0.147(2) 0.8714(14) 0.4822(14) 0.529(17) Uiso 0.380(4) 1 d D U P B 2
Cl6A Cl -0.1899(6) 0.7287(5) 0.5147(4) 0.171(3) Uiso 0.380(4) 1 d D U P B 2
C3SA C -0.1208(19) 0.8000(14) 0.5231(15) 0.173(14) Uiso 0.380(4) 1 d D U P B 2
H3S3 H -0.109835 0.816089 0.563314 0.208 Uiso 0.380(4) 1 calc R U P B 2
H3S4 H -0.064106 0.782298 0.518239 0.208 Uiso 0.380(4) 1 calc R U P B 2
Au1 Au 0.16473(2) 0.57460(2) 0.68804(2) 0.01586(3) Uani 1 1 d . . . . .
S1 S 0.05332(5) 0.49238(4) 0.67158(3) 0.02416(14) Uani 1 1 d . . . . .
S2 S -0.13528(5) 0.49083(5) 0.66524(3) 0.02905(16) Uani 1 1 d . . . . .
N1 N 0.26909(14) 0.71271(11) 0.70382(9) 0.0145(4) Uani 1 1 d . . . . .
N2 N 0.35426(14) 0.62164(12) 0.71914(9) 0.0148(4) Uani 1 1 d . . . . .
O1 O 0.47741(15) 0.34225(11) 0.73214(8) 0.0260(4) Uani 1 1 d . . . . .
O2 O 0.00102(15) 0.91348(12) 0.64749(9) 0.0289(5) Uani 1 1 d . . . . .
O3 O -0.03769(14) 0.60780(12) 0.67180(10) 0.0275(5) Uani 1 1 d . . . . .
C1 C 0.26813(16) 0.64045(13) 0.70445(10) 0.0138(5) Uani 1 1 d . . . . .
C2 C 0.40798(17) 0.68151(14) 0.72655(11) 0.0172(5) Uani 1 1 d . . . . .
H2 H 0.470313 0.681936 0.736290 0.021 Uiso 1 1 calc R U . . .
C3 C 0.35453(17) 0.73896(15) 0.71724(11) 0.0182(5) Uani 1 1 d . . . . .
H3 H 0.371795 0.787732 0.719408 0.022 Uiso 1 1 calc R U . . .
C4 C 0.38597(16) 0.54895(14) 0.72239(11) 0.0153(5) Uani 1 1 d . . . . .
C5 C 0.40004(17) 0.51857(14) 0.67305(11) 0.0166(5) Uani 1 1 d . . . . .
C6 C 0.43073(17) 0.44870(15) 0.67568(11) 0.0181(5) Uani 1 1 d . . . . .
H6 H 0.440266 0.426810 0.642427 0.022 Uiso 1 1 calc R U . . .
C7 C 0.44753(18) 0.41072(14) 0.72681(12) 0.0194(5) Uani 1 1 d . . . . .
C8 C 0.4336(2) 0.44219(16) 0.77583(12) 0.0225(6) Uani 1 1 d . . . . .
H8 H 0.445421 0.415792 0.810541 0.027 Uiso 1 1 calc R U . . .
C9 C 0.40242(18) 0.51196(15) 0.77441(11) 0.0190(5) Uani 1 1 d . . . . .
C10 C 0.3857(2) 0.54740(16) 0.82735(11) 0.0243(6) Uani 1 1 d . . . . .
H10 H 0.332209 0.577854 0.813681 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4602(3) 0.59723(17) 0.85781(12) 0.0333(8) Uani 1 1 d . . . . .
C12 C 0.5456(3) 0.5889(2) 0.85527(16) 0.0426(9) Uani 1 1 d . . . . .
H12 H 0.559763 0.552362 0.831967 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6118(3) 0.6337(2) 0.88663(18) 0.0580(12) Uani 1 1 d . . . . .
H13 H 0.670492 0.627074 0.884603 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5931(5) 0.6865(2) 0.91984(17) 0.0666(17) Uani 1 1 d . . . . .
H14 H 0.638629 0.716614 0.940952 0.080 Uiso 1 1 calc R U . . .
C15 C 0.5084(5) 0.6963(2) 0.92294(16) 0.0686(18) Uani 1 1 d . . . . .
H15 H 0.495189 0.733508 0.945997 0.082 Uiso 1 1 calc R U . . .
C16 C 0.4414(4) 0.65152(18) 0.89224(14) 0.0492(11) Uani 1 1 d . . . . .
H16 H 0.382965 0.658149 0.894854 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3641(2) 0.49204(16) 0.86790(12) 0.0239(6) Uani 1 1 d . . . . .
C18 C 0.2820(2) 0.45952(19) 0.85392(13) 0.0320(7) Uani 1 1 d . . . . .
H18 H 0.239549 0.473147 0.819878 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2612(3) 0.4075(2) 0.88897(15) 0.0365(8) Uani 1 1 d . . . . .
H19 H 0.204886 0.385730 0.878952 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3230(3) 0.38730(18) 0.93882(14) 0.0344(7) Uani 1 1 d . . . . .
H20 H 0.309069 0.351601 0.962900 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4043(3) 0.41895(17) 0.95324(14) 0.0336(7) Uani 1 1 d . . . . .
H21 H 0.446526 0.404901 0.987251 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4253(2) 0.47150(17) 0.91836(13) 0.0286(6) Uani 1 1 d . . . . .
H22 H 0.481509 0.493491 0.928896 0.034 Uiso 1 1 calc R U . . .
C23 C 0.38376(19) 0.56175(14) 0.61775(11) 0.0192(5) Uani 1 1 d . . . . .
H23 H 0.331785 0.592875 0.616409 0.023 Uiso 1 1 calc R U . . .
C24 C 0.4605(2) 0.61193(16) 0.61838(12) 0.0249(6) Uani 1 1 d . . . . .
C25 C 0.4432(3) 0.67555(17) 0.58755(13) 0.0324(7) Uani 1 1 d . . . . .
H25 H 0.384834 0.686237 0.566395 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5103(3) 0.7236(2) 0.58740(16) 0.0446(10) Uani 1 1 d . . . . .
H26 H 0.497653 0.766691 0.566096 0.054 Uiso 1 1 calc R U . . .
C27 C 0.5951(3) 0.7088(2) 0.61811(16) 0.0461(10) Uani 1 1 d . . . . .
H27 H 0.640881 0.741805 0.618298 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6134(3) 0.6457(2) 0.64861(16) 0.0392(8) Uani 1 1 d . . . . .
H28 H 0.671943 0.635100 0.669440 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5460(2) 0.59748(18) 0.64889(14) 0.0294(7) Uani 1 1 d . . . . .
H29 H 0.558997 0.554380 0.670185 0.035 Uiso 1 1 calc R U . . .
C30 C 0.35867(18) 0.51410(15) 0.56499(11) 0.0201(5) Uani 1 1 d . . . . .
C31 C 0.42108(19) 0.48112(15) 0.54222(12) 0.0210(5) Uani 1 1 d . . . . .
H31 H 0.481611 0.490696 0.558420 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3960(2) 0.43450(17) 0.49621(12) 0.0262(6) Uani 1 1 d . . . . .
H32 H 0.439301 0.411109 0.481920 0.031 Uiso 1 1 calc R U . . .
C33 C 0.3090(2) 0.4224(3) 0.47153(17) 0.0545(13) Uani 1 1 d . . . . .
H33 H 0.291436 0.390765 0.439860 0.065 Uiso 1 1 calc R U . . .
C34 C 0.2463(2) 0.4565(3) 0.4930(2) 0.0730(18) Uani 1 1 d . . . . .
H34 H 0.185685 0.449105 0.475233 0.088 Uiso 1 1 calc R U . . .
C35 C 0.2712(2) 0.5010(2) 0.54001(15) 0.0439(10) Uani 1 1 d . . . . .
H35 H 0.227793 0.522655 0.555178 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4737(2) 0.30534(16) 0.67926(12) 0.0291(7) Uani 1 1 d . . . . .
H36A H 0.414652 0.310071 0.653428 0.044 Uiso 1 1 calc R U . . .
H36B H 0.487120 0.254655 0.687200 0.044 Uiso 1 1 calc R U . . .
H36C H 0.516627 0.326227 0.661220 0.044 Uiso 1 1 calc R U . . .
C37 C 0.19363(17) 0.75915(14) 0.68929(11) 0.0155(5) Uani 1 1 d . . . . .
C38 C 0.15682(17) 0.78254(14) 0.73269(11) 0.0164(5) Uani 1 1 d . . . . .
C39 C 0.09195(17) 0.83491(15) 0.71970(11) 0.0191(5) Uani 1 1 d . . . . .
H39 H 0.067155 0.852535 0.748762 0.023 Uiso 1 1 calc R U . . .
C40 C 0.06338(18) 0.86147(15) 0.66419(12) 0.0206(5) Uani 1 1 d . . . . .
C41 C 0.09855(18) 0.83537(15) 0.62113(12) 0.0216(5) Uani 1 1 d . . . . .
H41 H 0.077627 0.853257 0.583255 0.026 Uiso 1 1 calc R U . . .
C42 C 0.16363(17) 0.78367(14) 0.63276(11) 0.0179(5) Uani 1 1 d . . . . .
C43 C 0.18546(18) 0.75092(15) 0.79310(11) 0.0187(5) Uani 1 1 d . . . . .
H43 H 0.216771 0.705278 0.789936 0.022 Uiso 1 1 calc R U . . .
C44 C 0.24935(18) 0.79684(19) 0.83651(13) 0.0277(7) Uani 1 1 d . . . . .
C45 C 0.2812(2) 0.8600(2) 0.82371(19) 0.0436(9) Uani 1 1 d . . . . .
H45 H 0.265681 0.877389 0.785506 0.052 Uiso 1 1 calc R U . . .
C46 C 0.3388(3) 0.9004(2) 0.8686(2) 0.0558(12) Uani 1 1 d . . . . .
H46 H 0.361107 0.945250 0.860636 0.067 Uiso 1 1 calc R U . . .
C47 C 0.3612(3) 0.8733(3) 0.92325(18) 0.0530(11) Uani 1 1 d . . . . .
H47 H 0.397575 0.900838 0.953254 0.064 Uiso 1 1 calc R U . . .
C48 C 0.3329(3) 0.8086(3) 0.93542(18) 0.0670(16) Uani 1 1 d . . . . .
H48 H 0.352423 0.789252 0.972919 0.080 Uiso 1 1 calc R U . . .
C49 C 0.2759(3) 0.7714(3) 0.89326(15) 0.0533(12) Uani 1 1 d . . . . .
H49 H 0.253487 0.727028 0.902305 0.064 Uiso 1 1 calc R U . . .
C50 C 0.10553(19) 0.73086(16) 0.81431(11) 0.0218(5) Uani 1 1 d . . . . .
C51 C 0.06719(19) 0.77947(17) 0.84415(12) 0.0243(6) Uani 1 1 d . . . . .
H51 H 0.091524 0.825940 0.852210 0.029 Uiso 1 1 calc R U . . .
C52 C -0.0064(2) 0.76045(19) 0.86220(14) 0.0320(7) Uani 1 1 d . . . . .
H52 H -0.031906 0.793958 0.882527 0.038 Uiso 1 1 calc R U . . .
C53 C -0.0425(2) 0.6930(2) 0.85071(15) 0.0372(8) Uani 1 1 d . . . . .
H53 H -0.092748 0.680094 0.863049 0.045 Uiso 1 1 calc R U . . .
C54 C -0.0049(3) 0.6444(2) 0.82106(16) 0.0405(8) Uani 1 1 d . . . . .
H54 H -0.029600 0.598059 0.812970 0.049 Uiso 1 1 calc R U . . .
C55 C 0.0687(2) 0.66306(18) 0.80313(14) 0.0321(7) Uani 1 1 d . . . . .
H55 H 0.094124 0.629239 0.783020 0.038 Uiso 1 1 calc R U . . .
C56 C 0.1969(2) 0.75192(16) 0.58421(12) 0.0223(6) Uani 1 1 d . . . . .
H56 H 0.253390 0.727144 0.602496 0.027 Uiso 1 1 calc R U . . .
C57 C 0.2182(2) 0.81073(17) 0.54613(13) 0.0266(6) Uani 1 1 d . . . . .
C58 C 0.1583(2) 0.83384(17) 0.49617(13) 0.0301(7) Uani 1 1 d . . . . .
H58 H 0.102060 0.812075 0.484414 0.036 Uiso 1 1 calc R U . . .
C59 C 0.1799(3) 0.88831(19) 0.46342(15) 0.0394(8) Uani 1 1 d . . . . .
H59 H 0.138154 0.903735 0.429657 0.047 Uiso 1 1 calc R U . . .
C60 C 0.2612(3) 0.9201(2) 0.47939(19) 0.0507(11) Uani 1 1 d . . . . .
H60 H 0.275623 0.957432 0.456858 0.061 Uiso 1 1 calc R U . . .
C61 C 0.3216(3) 0.8974(3) 0.5285(2) 0.0596(12) Uani 1 1 d . . . . .
H61 H 0.378166 0.918732 0.539554 0.071 Uiso 1 1 calc R U . . .
C62 C 0.3001(3) 0.8431(2) 0.56214(17) 0.0441(9) Uani 1 1 d . . . . .
H62 H 0.341777 0.828336 0.596153 0.053 Uiso 1 1 calc R U . . .
C63 C 0.1346(2) 0.69516(16) 0.55085(12) 0.0256(6) Uani 1 1 d . . . . .
C64 C 0.1517(3) 0.66475(18) 0.50250(15) 0.0410(9) Uani 1 1 d . . . . .
H64 H 0.201773 0.679736 0.490765 0.049 Uiso 1 1 calc R U . . .
C65 C 0.0965(4) 0.6125(2) 0.47097(15) 0.0543(13) Uani 1 1 d . . . . .
H65 H 0.109124 0.592523 0.437980 0.065 Uiso 1 1 calc R U . . .
C66 C 0.0248(4) 0.5901(2) 0.48706(16) 0.0544(13) Uani 1 1 d . . . . .
H66 H -0.014125 0.556147 0.464627 0.065 Uiso 1 1 calc R U . . .
C67 C 0.0094(3) 0.6173(2) 0.53622(17) 0.0485(10) Uani 1 1 d . . . . .
H67 H -0.038798 0.599857 0.548933 0.058 Uiso 1 1 calc R U . . .
C68 C 0.0634(2) 0.6700(2) 0.56761(14) 0.0361(8) Uani 1 1 d . . . . .
H68 H 0.051001 0.688757 0.601071 0.043 Uiso 1 1 calc R U . . .
C69 C -0.0357(2) 0.94231(18) 0.69077(14) 0.0305(7) Uani 1 1 d . . . . .
H69A H -0.065966 0.904355 0.705944 0.046 Uiso 1 1 calc R U . . .
H69B H -0.077592 0.980150 0.674221 0.046 Uiso 1 1 calc R U . . .
H69C H 0.011327 0.962162 0.721814 0.046 Uiso 1 1 calc R U . . .
C70 C -0.04366(19) 0.53674(16) 0.66970(12) 0.0227(6) Uani 1 1 d . . . . .
C71 C -0.1180(2) 0.64793(19) 0.67021(16) 0.0350(7) Uani 1 1 d . . . . .
H71A H -0.140299 0.635207 0.703517 0.042 Uiso 1 1 calc R U . . .
H71B H -0.164016 0.636671 0.634772 0.042 Uiso 1 1 calc R U . . .
C72 C -0.0954(3) 0.7254(2) 0.6719(2) 0.0508(11) Uani 1 1 d . . . . .
H72A H -0.047363 0.735297 0.705938 0.076 Uiso 1 1 calc R U . . .
H72B H -0.146866 0.753830 0.673268 0.076 Uiso 1 1 calc R U . . .
H72C H -0.076996 0.737970 0.637466 0.076 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'
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'
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'
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
Cl1 C1S Cl2 109.0(6) . . ?
Cl1A C1SA Cl2A 111.2(8) . . ?
Cl3 C2S Cl4 114.6(3) . . ?
Cl5 C3S Cl6 123.4(8) . . ?
Cl5A C3SA Cl6A 121(2) . . ?
C1 Au1 S1 175.78(7) . . ?
C70 S1 Au1 108.41(10) . . ?
C1 N1 C3 111.3(2) . . ?
C1 N1 C37 126.5(2) . . ?
C3 N1 C37 122.2(2) . . ?
C1 N2 C2 111.1(2) . . ?
C1 N2 C4 124.5(2) . . ?
C2 N2 C4 124.2(2) . . ?
C7 O1 C36 115.8(2) . . ?
C40 O2 C69 116.8(2) . . ?
C70 O3 C71 117.2(2) . . ?
N1 C1 N2 104.4(2) . . ?
N1 C1 Au1 128.65(19) . . ?
N2 C1 Au1 126.95(19) . . ?
C3 C2 N2 106.7(2) . . ?
C2 C3 N1 106.5(2) . . ?
C5 C4 C9 122.4(2) . . ?
C5 C4 N2 118.0(2) . . ?
C9 C4 N2 119.6(2) . . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 C23 120.9(2) . . ?
C4 C5 C23 120.5(2) . . ?
C5 C6 C7 120.3(2) . . ?
O1 C7 C6 123.1(2) . . ?
O1 C7 C8 116.5(2) . . ?
C6 C7 C8 120.4(2) . . ?
C9 C8 C7 120.6(3) . . ?
C8 C9 C4 117.8(2) . . ?
C8 C9 C10 121.7(2) . . ?
C4 C9 C10 120.5(2) . . ?
C17 C10 C9 111.3(2) . . ?
C17 C10 C11 112.2(2) . . ?
C9 C10 C11 112.8(3) . . ?
C12 C11 C16 118.4(4) . . ?
C12 C11 C10 123.3(3) . . ?
C16 C11 C10 118.3(4) . . ?
C11 C12 C13 120.6(4) . . ?
C14 C13 C12 120.8(5) . . ?
C13 C14 C15 119.8(4) . . ?
C14 C15 C16 120.2(4) . . ?
C11 C16 C15 120.2(5) . . ?
C18 C17 C22 118.6(3) . . ?
C18 C17 C10 119.5(3) . . ?
C22 C17 C10 121.9(3) . . ?
C19 C18 C17 120.9(3) . . ?
C18 C19 C20 119.8(3) . . ?
C21 C20 C19 120.0(3) . . ?
C20 C21 C22 120.5(3) . . ?
C21 C22 C17 120.3(3) . . ?
C30 C23 C5 111.9(2) . . ?
C30 C23 C24 113.5(2) . . ?
C5 C23 C24 111.5(2) . . ?
C29 C24 C25 118.6(3) . . ?
C29 C24 C23 123.0(3) . . ?
C25 C24 C23 118.4(3) . . ?
C26 C25 C24 120.8(4) . . ?
C27 C26 C25 120.1(4) . . ?
C26 C27 C28 119.8(3) . . ?
C27 C28 C29 120.1(4) . . ?
C24 C29 C28 120.6(3) . . ?
C35 C30 C31 118.7(3) . . ?
C35 C30 C23 118.9(3) . . ?
C31 C30 C23 122.4(3) . . ?
C32 C31 C30 120.9(3) . . ?
C33 C32 C31 119.8(3) . . ?
C32 C33 C34 119.6(3) . . ?
C35 C34 C33 120.5(3) . . ?
C30 C35 C34 120.4(3) . . ?
C38 C37 C42 122.0(2) . . ?
C38 C37 N1 119.1(2) . . ?
C42 C37 N1 118.7(2) . . ?
C39 C38 C37 118.5(2) . . ?
C39 C38 C43 120.2(2) . . ?
C37 C38 C43 121.3(2) . . ?
C40 C39 C38 120.1(2) . . ?
O2 C40 C39 124.4(3) . . ?
O2 C40 C41 115.2(2) . . ?
C39 C40 C41 120.4(2) . . ?
C42 C41 C40 120.9(2) . . ?
C41 C42 C37 118.0(2) . . ?
C41 C42 C56 120.1(2) . . ?
C37 C42 C56 121.8(2) . . ?
C44 C43 C50 111.3(2) . . ?
C44 C43 C38 114.7(2) . . ?
C50 C43 C38 110.7(2) . . ?
C45 C44 C49 119.1(3) . . ?
C45 C44 C43 123.8(3) . . ?
C49 C44 C43 117.2(3) . . ?
C44 C45 C46 119.1(4) . . ?
C47 C46 C45 119.1(4) . . ?
C48 C47 C46 121.6(4) . . ?
C47 C48 C49 119.1(5) . . ?
C48 C49 C44 121.8(5) . . ?
C55 C50 C51 118.6(3) . . ?
C55 C50 C43 119.9(3) . . ?
C51 C50 C43 121.5(3) . . ?
C52 C51 C50 120.5(3) . . ?
C53 C52 C51 120.3(3) . . ?
C52 C53 C54 119.5(3) . . ?
C53 C54 C55 120.4(3) . . ?
C54 C55 C50 120.7(3) . . ?
C63 C56 C42 111.9(2) . . ?
C63 C56 C57 113.3(2) . . ?
C42 C56 C57 111.0(2) . . ?
C62 C57 C58 118.5(3) . . ?
C62 C57 C56 118.9(3) . . ?
C58 C57 C56 122.6(3) . . ?
C59 C58 C57 120.7(3) . . ?
C60 C59 C58 120.6(4) . . ?
C59 C60 C61 119.4(3) . . ?
C60 C61 C62 120.4(4) . . ?
C57 C62 C61 120.4(4) . . ?
C68 C63 C64 117.6(3) . . ?
C68 C63 C56 123.1(3) . . ?
C64 C63 C56 119.3(3) . . ?
C63 C64 C65 121.0(4) . . ?
C66 C65 C64 120.5(4) . . ?
C65 C66 C67 119.1(4) . . ?
C66 C67 C68 120.7(4) . . ?
C63 C68 C67 120.9(3) . . ?
O3 C70 S2 124.7(2) . . ?
O3 C70 S1 115.1(2) . . ?
S2 C70 S1 120.18(18) . . ?
O3 C71 C72 107.3(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 1.648(10) . ?
Cl2 C1S 1.828(10) . ?
Cl1A C1SA 1.626(13) . ?
Cl2A C1SA 1.887(14) . ?
Cl3 C2S 1.706(5) . ?
Cl4 C2S 1.743(6) . ?
Cl5 C3S 1.547(12) . ?
Cl6 C3S 1.704(10) . ?
Cl5A C3SA 1.65(2) . ?
Cl6A C3SA 1.701(19) . ?
Au1 C1 2.000(3) . ?
Au1 S1 2.2921(7) . ?
S1 C70 1.732(3) . ?
S2 C70 1.662(3) . ?
N1 C1 1.352(3) . ?
N1 C3 1.392(3) . ?
N1 C37 1.442(3) . ?
N2 C1 1.359(3) . ?
N2 C2 1.388(3) . ?
N2 C4 1.444(3) . ?
O1 C7 1.360(3) . ?
O1 C36 1.442(3) . ?
O2 C40 1.368(3) . ?
O2 C69 1.430(4) . ?
O3 C70 1.333(4) . ?
O3 C71 1.466(4) . ?
C2 C3 1.349(4) . ?
C4 C5 1.393(3) . ?
C4 C9 1.400(4) . ?
C5 C6 1.390(4) . ?
C5 C23 1.527(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.393(4) . ?
C8 C9 1.393(4) . ?
C9 C10 1.527(4) . ?
C10 C17 1.526(4) . ?
C10 C11 1.531(5) . ?
C11 C12 1.375(6) . ?
C11 C16 1.395(5) . ?
C12 C13 1.398(6) . ?
C13 C14 1.353(7) . ?
C14 C15 1.372(8) . ?
C15 C16 1.399(7) . ?
C17 C18 1.391(5) . ?
C17 C22 1.398(4) . ?
C18 C19 1.386(5) . ?
C19 C20 1.390(5) . ?
C20 C21 1.373(5) . ?
C21 C22 1.392(4) . ?
C23 C30 1.522(4) . ?
C23 C24 1.530(4) . ?
C24 C29 1.386(5) . ?
C24 C25 1.393(4) . ?
C25 C26 1.391(5) . ?
C26 C27 1.379(6) . ?
C27 C28 1.382(6) . ?
C28 C29 1.396(5) . ?
C30 C35 1.376(4) . ?
C30 C31 1.394(4) . ?
C31 C32 1.388(4) . ?
C32 C33 1.366(5) . ?
C33 C34 1.390(6) . ?
C34 C35 1.381(5) . ?
C37 C38 1.399(4) . ?
C37 C42 1.402(4) . ?
C38 C39 1.393(4) . ?
C38 C43 1.531(4) . ?
C39 C40 1.392(4) . ?
C40 C41 1.392(4) . ?
C41 C42 1.385(4) . ?
C42 C56 1.528(4) . ?
C43 C44 1.518(4) . ?
C43 C50 1.530(4) . ?
C44 C45 1.352(5) . ?
C44 C49 1.410(5) . ?
C45 C46 1.435(6) . ?
C46 C47 1.373(7) . ?
C47 C48 1.351(7) . ?
C48 C49 1.361(6) . ?
C50 C55 1.392(4) . ?
C50 C51 1.395(4) . ?
C51 C52 1.391(4) . ?
C52 C53 1.383(5) . ?
C53 C54 1.385(5) . ?
C54 C55 1.388(5) . ?
C56 C63 1.526(4) . ?
C56 C57 1.529(4) . ?
C57 C62 1.388(5) . ?
C57 C58 1.394(4) . ?
C58 C59 1.388(4) . ?
C59 C60 1.375(6) . ?
C60 C61 1.383(7) . ?
C61 C62 1.398(5) . ?
C63 C68 1.375(5) . ?
C63 C64 1.391(4) . ?
C64 C65 1.396(6) . ?
C65 C66 1.356(7) . ?
C66 C67 1.374(6) . ?
C67 C68 1.392(5) . ?
C71 C72 1.491(5) . ?
