# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_231008_230925156118_gb_0m
_database_code_depnum_ccdc_archive 'CCDC 2503055'
loop_
_audit_author_name
_audit_author_address
'Jin Zhang'
;Shaanxi University of Science and Technology
China
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H23 Au Cl N S'
_chemical_formula_sum            'C17 H23 Au Cl N S'
_chemical_formula_weight         505.84
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   8.7118(2)
_cell_length_b                   12.4990(4)
_cell_length_c                   16.8567(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.2790(10)
_cell_angle_gamma                90
_cell_volume                     1806.05(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.376
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.284
_exptl_absorpt_coefficient_mu    8.403
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0992 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.5841.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21019
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3715
_reflns_number_total             4134
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.096
_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/[σ²(Fo²)+(0.0066P)²+2.4051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0404
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.39652(2) 0.23232(2) 0.31812(2) 0.02399(4) Uani 1 1 d . . . . .
Cl1 Cl 0.24864(9) 0.25722(7) 0.19360(5) 0.03277(18) Uani 1 1 d . . . . .
S1 S 0.44453(9) 0.14863(7) 0.50202(5) 0.02985(18) Uani 1 1 d . . . . .
N1 N 0.6632(3) 0.24477(19) 0.45797(15) 0.0213(5) Uani 1 1 d . . . . .
C1 C 0.5176(3) 0.2110(2) 0.42784(19) 0.0240(7) Uani 1 1 d . . . . .
C2 C 0.6112(4) 0.1677(3) 0.57375(19) 0.0283(7) Uani 1 1 d . . . . .
C3 C 0.7172(3) 0.2213(3) 0.53997(18) 0.0241(6) Uani 1 1 d . . . . .
C4 C 0.6235(4) 0.1260(3) 0.6574(2) 0.0406(9) Uani 1 1 d . . . . .
H4A H 0.527795 0.143176 0.677746 0.061 Uiso 1 1 calc R U . . .
H4B H 0.712942 0.159227 0.692176 0.061 Uiso 1 1 calc R U . . .
H4C H 0.637728 0.048259 0.657312 0.061 Uiso 1 1 calc R U . . .
C5 C 0.8771(4) 0.2585(3) 0.5801(2) 0.0379(9) Uani 1 1 d . . . . .
H5A H 0.955880 0.228094 0.551769 0.057 Uiso 1 1 calc R U . . .
H5B H 0.897342 0.234710 0.636387 0.057 Uiso 1 1 calc R U . . .
H5C H 0.881796 0.336747 0.578152 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7635(3) 0.2956(2) 0.40834(18) 0.0221(6) Uani 1 1 d . . . . .
C7 C 0.8631(3) 0.2293(3) 0.37398(18) 0.0251(6) Uani 1 1 d . . . . .
C8 C 0.9624(4) 0.2792(3) 0.3292(2) 0.0309(7) Uani 1 1 d . . . . .
H8 H 1.032380 0.236978 0.305200 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9614(4) 0.3884(3) 0.3191(2) 0.0327(8) Uani 1 1 d . . . . .
H9 H 1.030477 0.420578 0.288483 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8602(4) 0.4516(3) 0.3533(2) 0.0297(7) Uani 1 1 d . . . . .
H10 H 0.859370 0.526769 0.344891 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7594(3) 0.4069(3) 0.39999(18) 0.0241(6) Uani 1 1 d . . . . .
C12 C 0.8606(4) 0.1080(3) 0.3799(2) 0.0336(8) Uani 1 1 d . . . . .
H12 H 0.804314 0.088469 0.424563 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7682(5) 0.0630(3) 0.3015(3) 0.0505(11) Uani 1 1 d . . . . .
H13A H 0.661971 0.092004 0.292590 0.076 Uiso 1 1 calc R U . . .
H13B H 0.763916 -0.015176 0.305105 0.076 Uiso 1 1 calc R U . . .
H13C H 0.819279 0.083223 0.256386 0.076 Uiso 1 1 calc R U . . .
C14 C 1.0237(4) 0.0590(3) 0.3988(3) 0.0502(11) Uani 1 1 d . . . . .
H14A H 1.080135 0.075156 0.354844 0.075 Uiso 1 1 calc R U . . .
H14B H 1.015099 -0.018682 0.404326 0.075 Uiso 1 1 calc R U . . .
H14C H 1.080469 0.089176 0.449241 0.075 Uiso 1 1 calc R U . . .
C15 C 0.6509(4) 0.4775(3) 0.4374(2) 0.0273(7) Uani 1 1 d . . . . .
H15 H 0.598682 0.432190 0.473603 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7425(4) 0.5660(3) 0.4888(2) 0.0388(9) Uani 1 1 d . . . . .
H16A H 0.827249 0.533767 0.527442 0.058 Uiso 1 1 calc R U . . .
H16B H 0.672333 0.604919 0.518028 0.058 Uiso 1 1 calc R U . . .
H16C H 0.786164 0.615609 0.453696 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5247(4) 0.5243(3) 0.3720(2) 0.0354(8) Uani 1 1 d . . . . .
H17A H 0.456368 0.571048 0.396823 0.053 Uiso 1 1 calc R U . . .
H17B H 0.462966 0.466003 0.343255 0.053 Uiso 1 1 calc R U . . .
H17C H 0.573644 0.565674 0.333877 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.2796(8) . ?
Au1 C1 1.977(3) . ?
S1 C1 1.692(3) . ?
S1 C2 1.732(3) . ?
N1 C1 1.347(4) . ?
N1 C3 1.409(4) . ?
N1 C6 1.459(4) . ?
C2 C3 1.347(4) . ?
C2 C4 1.489(4) . ?
C3 C5 1.508(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.398(4) . ?
C6 C11 1.398(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.519(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(4) . ?
C11 C15 1.511(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.527(5) . ?
C12 C14 1.528(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.537(5) . ?
C15 C17 1.527(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
C1 Au1 Cl1 177.87(9) . . ?
C1 S1 C2 94.19(15) . . ?
C1 N1 C3 115.6(3) . . ?
C1 N1 C6 122.7(3) . . ?
C3 N1 C6 121.6(2) . . ?
S1 C1 Au1 123.04(16) . . ?
N1 C1 Au1 128.3(2) . . ?
N1 C1 S1 108.6(2) . . ?
C3 C2 S1 109.0(2) . . ?
C3 C2 C4 129.5(3) . . ?
C4 C2 S1 121.5(3) . . ?
N1 C3 C5 119.7(3) . . ?
C2 C3 N1 112.6(3) . . ?
C2 C3 C5 127.7(3) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 117.3(3) . . ?
C7 C6 C11 123.7(3) . . ?
C11 C6 N1 119.0(3) . . ?
C6 C7 C12 123.2(3) . . ?
C8 C7 C6 116.7(3) . . ?
C8 C7 C12 120.0(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 123.1(3) . . ?
C10 C11 C6 116.6(3) . . ?
C10 C11 C15 120.3(3) . . ?
C7 C12 H12 107.9 . . ?
C7 C12 C13 108.8(3) . . ?
C7 C12 C14 113.0(3) . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C14 111.1(3) . . ?
C14 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.1 . . ?
C11 C15 C16 110.8(3) . . ?
C11 C15 C17 110.2(3) . . ?
C16 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C17 C15 C16 111.5(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
S1 C2 C3 N1 -0.5(3) . . . . ?
S1 C2 C3 C5 178.0(3) . . . . ?
N1 C6 C7 C8 -177.7(3) . . . . ?
N1 C6 C7 C12 5.6(4) . . . . ?
N1 C6 C11 C10 178.6(3) . . . . ?
N1 C6 C11 C15 -2.5(4) . . . . ?
C1 S1 C2 C3 0.4(3) . . . . ?
C1 S1 C2 C4 -178.5(3) . . . . ?
C1 N1 C3 C2 0.4(4) . . . . ?
C1 N1 C3 C5 -178.2(3) . . . . ?
C1 N1 C6 C7 -91.7(3) . . . . ?
C1 N1 C6 C11 90.5(4) . . . . ?
C2 S1 C1 Au1 -177.9(2) . . . . ?
C2 S1 C1 N1 -0.2(2) . . . . ?
C3 N1 C1 Au1 177.5(2) . . . . ?
C3 N1 C1 S1 0.0(3) . . . . ?
C3 N1 C6 C7 83.9(4) . . . . ?
C3 N1 C6 C11 -93.9(3) . . . . ?
C4 C2 C3 N1 178.3(3) . . . . ?
C4 C2 C3 C5 -3.2(6) . . . . ?
C6 N1 C1 Au1 -6.7(4) . . . . ?
C6 N1 C1 S1 175.8(2) . . . . ?
C6 N1 C3 C2 -175.5(3) . . . . ?
C6 N1 C3 C5 5.9(4) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C6 C7 C12 C13 99.4(4) . . . . ?
C6 C7 C12 C14 -136.7(3) . . . . ?
C6 C11 C15 C16 126.3(3) . . . . ?
C6 C11 C15 C17 -109.8(3) . . . . ?
C7 C6 C11 C10 1.0(5) . . . . ?
C7 C6 C11 C15 179.9(3) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C7 C12 C13 -77.2(4) . . . . ?
C8 C7 C12 C14 46.7(4) . . . . ?
C8 C9 C10 C11 1.3(5) . . . . ?
C9 C10 C11 C6 -1.6(5) . . . . ?
C9 C10 C11 C15 179.5(3) . . . . ?
C10 C11 C15 C16 -54.9(4) . . . . ?
C10 C11 C15 C17 69.0(4) . . . . ?
C11 C6 C7 C8 0.0(5) . . . . ?
C11 C6 C7 C12 -176.8(3) . . . . ?
C12 C7 C8 C9 176.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20241113_zzh_241106105317_0
_database_code_depnum_ccdc_archive 'CCDC 2503056'
loop_
_audit_author_name
_audit_author_address
'Jin Zhang'
;Shaanxi University of Science and Technology
China
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H25 Au Cl N S'
_chemical_formula_sum            'C19 H25 Au Cl N S'
_chemical_formula_weight         531.88
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8055(3)
_cell_length_b                   18.4450(5)
_cell_length_c                   12.1333(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.2150(10)
_cell_angle_gamma                90
_cell_volume                     1950.44(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      27.501
_cell_measurement_theta_min      2.684
_shelx_estimated_absorpt_T_max   0.455
_shelx_estimated_absorpt_T_min   0.369
_exptl_absorpt_coefficient_mu    7.786
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.1122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1475 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.4289.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21554
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.024
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3980
_reflns_number_total             4425
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+0.2987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0509
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.56507(2) 0.67177(2) 0.77409(2) 0.03332(5) Uani 1 1 d . . . . .
C1 C 0.4827(3) 0.57449(15) 0.7951(2) 0.0321(5) Uani 1 1 d . . . . .
C2 C 0.3227(3) 0.47322(14) 0.7724(2) 0.0309(5) Uani 1 1 d . . . . .
C3 C 0.4446(3) 0.44294(15) 0.8355(2) 0.0355(6) Uani 1 1 d . . . . .
C4 C 0.4526(4) 0.36497(17) 0.8723(3) 0.0480(8) Uani 1 1 d . . . . .
H4A H 0.490381 0.362095 0.952219 0.058 Uiso 1 1 calc R U . . .
H4B H 0.523698 0.338181 0.832173 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2918(4) 0.33159(17) 0.8482(4) 0.0568(10) Uani 1 1 d . . . . .
H5A H 0.299848 0.278684 0.853634 0.068 Uiso 1 1 calc R U . . .
H5B H 0.229942 0.348297 0.904289 0.068 Uiso 1 1 calc R U . . .
C6 C 0.2128(4) 0.35214(17) 0.7337(3) 0.0523(9) Uani 1 1 d . . . . .
H6A H 0.116000 0.325426 0.717483 0.063 Uiso 1 1 calc R U . . .
H6B H 0.277905 0.338437 0.678008 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1803(3) 0.43382(15) 0.7258(3) 0.0408(7) Uani 1 1 d . . . . .
H7A H 0.149284 0.447755 0.647855 0.049 Uiso 1 1 calc R U . . .
H7B H 0.096806 0.446154 0.767846 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2237(3) 0.59039(13) 0.6918(2) 0.0283(5) Uani 1 1 d . . . . .
C9 C 0.2162(3) 0.59737(14) 0.5764(2) 0.0302(5) Uani 1 1 d . . . . .
C10 C 0.0946(3) 0.63795(15) 0.5213(2) 0.0356(6) Uani 1 1 d . . . . .
H10 H 0.087225 0.645115 0.443965 0.043 Uiso 1 1 calc R U . . .
C11 C -0.0150(3) 0.66777(14) 0.5786(3) 0.0388(7) Uani 1 1 d . . . . .
H11 H -0.097088 0.694128 0.539805 0.047 Uiso 1 1 calc R U . . .
C12 C -0.0049(3) 0.65916(14) 0.6923(3) 0.0365(6) Uani 1 1 d . . . . .
H12 H -0.080376 0.679889 0.730036 0.044 Uiso 1 1 calc R U . . .
C13 C 0.1144(3) 0.62049(14) 0.7519(2) 0.0311(5) Uani 1 1 d . . . . .
C14 C 0.1280(3) 0.61493(16) 0.8777(2) 0.0394(6) Uani 1 1 d . . . . .
H14 H 0.208447 0.578693 0.902991 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1793(5) 0.6877(2) 0.9304(3) 0.0620(10) Uani 1 1 d . . . . .
H15A H 0.275824 0.701915 0.906935 0.093 Uiso 1 1 calc R U . . .
H15B H 0.192530 0.683317 1.010834 0.093 Uiso 1 1 calc R U . . .
H15C H 0.102063 0.724188 0.906793 0.093 Uiso 1 1 calc R U . . .
C16 C -0.0220(4) 0.5890(2) 0.9142(3) 0.0674(11) Uani 1 1 d . . . . .
H16A H -0.100887 0.625421 0.895195 0.101 Uiso 1 1 calc R U . . .
H16B H -0.006708 0.581152 0.994058 0.101 Uiso 1 1 calc R U . . .
H16C H -0.053716 0.543955 0.876464 0.101 Uiso 1 1 calc R U . . .
C17 C 0.3322(3) 0.56321(16) 0.5114(2) 0.0386(6) Uani 1 1 d . . . . .
H17 H 0.396860 0.529795 0.561878 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4367(4) 0.6204(2) 0.4712(3) 0.0521(8) Uani 1 1 d . . . . .
H18A H 0.375533 0.654334 0.422440 0.078 Uiso 1 1 calc R U . . .
H18B H 0.510712 0.597045 0.430921 0.078 Uiso 1 1 calc R U . . .
H18C H 0.490337 0.646244 0.534805 0.078 Uiso 1 1 calc R U . . .
C19 C 0.2524(4) 0.5188(2) 0.4131(3) 0.0554(8) Uani 1 1 d . . . . .
H19A H 0.182027 0.484626 0.439608 0.083 Uiso 1 1 calc R U . . .
H19B H 0.328668 0.492583 0.378639 0.083 Uiso 1 1 calc R U . . .
H19C H 0.195841 0.551071 0.358930 0.083 Uiso 1 1 calc R U . . .
Cl1 Cl 0.67098(9) 0.78118(4) 0.74257(7) 0.04792(18) Uani 1 1 d . . . . .
N1 N 0.3453(2) 0.54669(11) 0.75208(18) 0.0281(4) Uani 1 1 d . . . . .
S1 S 0.58706(8) 0.50670(4) 0.86621(6) 0.03948(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 1.966(3) . ?
Au1 Cl1 2.2783(7) . ?
C1 N1 1.349(3) . ?
C1 S1 1.710(3) . ?
C2 C3 1.347(4) . ?
C2 C7 1.489(4) . ?
C2 N1 1.397(3) . ?
C3 C4 1.505(4) . ?
C3 S1 1.721(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C5 1.534(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.510(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 C7 1.534(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.398(4) . ?
C8 C13 1.403(4) . ?
C8 N1 1.452(3) . ?
C9 C10 1.396(4) . ?
C9 C17 1.513(4) . ?
C10 H10 0.9400 . ?
C10 C11 1.382(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.379(5) . ?
C12 H12 0.9400 . ?
C12 C13 1.385(4) . ?
C13 C14 1.517(4) . ?
C14 H14 0.9900 . ?
C14 C15 1.527(5) . ?
C14 C16 1.529(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17 0.9900 . ?
C17 C18 1.525(4) . ?
C17 C19 1.532(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?

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
C1 Au1 Cl1 176.26(8) . . ?
N1 C1 Au1 128.61(19) . . ?
N1 C1 S1 107.75(19) . . ?
S1 C1 Au1 123.46(14) . . ?
C3 C2 C7 124.9(2) . . ?
C3 C2 N1 112.3(2) . . ?
N1 C2 C7 122.7(2) . . ?
C2 C3 C4 124.4(3) . . ?
C2 C3 S1 109.7(2) . . ?
C4 C3 S1 125.9(2) . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
C3 C4 C5 108.9(2) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 111.5(3) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C5 C6 C7 111.2(3) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C2 C7 C6 108.4(2) . . ?
C2 C7 H7A 110.0 . . ?
C2 C7 H7B 110.0 . . ?
C6 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C9 C8 C13 123.2(2) . . ?
C9 C8 N1 118.8(2) . . ?
C13 C8 N1 118.0(2) . . ?
C8 C9 C17 123.0(2) . . ?
C10 C9 C8 116.9(2) . . ?
C10 C9 C17 120.1(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.1(3) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C14 122.3(2) . . ?
C12 C13 C8 117.3(3) . . ?
C12 C13 C14 120.4(2) . . ?
C13 C14 H14 108.0 . . ?
C13 C14 C15 109.7(3) . . ?
C13 C14 C16 111.4(3) . . ?
C15 C14 H14 108.0 . . ?
C15 C14 C16 111.7(3) . . ?
C16 C14 H14 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17 107.9 . . ?
C9 C17 C18 111.2(2) . . ?
C9 C17 C19 111.1(2) . . ?
C18 C17 H17 107.9 . . ?
C18 C17 C19 110.6(3) . . ?
C19 C17 H17 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 N1 C2 116.3(2) . . ?
C1 N1 C8 122.7(2) . . ?
C2 N1 C8 120.9(2) . . ?
C1 S1 C3 93.89(13) . . ?

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 C1 N1 C2 173.99(19) . . . . ?
Au1 C1 N1 C8 -8.5(4) . . . . ?
Au1 C1 S1 C3 -175.03(17) . . . . ?
C2 C3 C4 C5 -11.8(4) . . . . ?
C2 C3 S1 C1 0.4(2) . . . . ?
C3 C2 C7 C6 -15.3(4) . . . . ?
C3 C2 N1 C1 1.5(3) . . . . ?
C3 C2 N1 C8 -176.0(2) . . . . ?
C3 C4 C5 C6 44.5(4) . . . . ?
C4 C3 S1 C1 -179.8(3) . . . . ?
C4 C5 C6 C7 -65.8(4) . . . . ?
C5 C6 C7 C2 47.9(4) . . . . ?
C7 C2 C3 C4 -2.6(5) . . . . ?
C7 C2 C3 S1 177.3(2) . . . . ?
C7 C2 N1 C1 -176.9(3) . . . . ?
C7 C2 N1 C8 5.6(4) . . . . ?
C8 C9 C10 C11 -1.8(4) . . . . ?
C8 C9 C17 C18 -108.1(3) . . . . ?
C8 C9 C17 C19 128.3(3) . . . . ?
C8 C13 C14 C15 104.7(3) . . . . ?
C8 C13 C14 C16 -131.1(3) . . . . ?
C9 C8 C13 C12 -0.5(4) . . . . ?
C9 C8 C13 C14 -177.4(2) . . . . ?
C9 C8 N1 C1 90.3(3) . . . . ?
C9 C8 N1 C2 -92.4(3) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C10 C9 C17 C18 72.0(3) . . . . ?
C10 C9 C17 C19 -51.6(4) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C8 -0.2(4) . . . . ?
C11 C12 C13 C14 176.8(3) . . . . ?
C12 C13 C14 C15 -72.2(3) . . . . ?
C12 C13 C14 C16 52.0(4) . . . . ?
C13 C8 C9 C10 1.5(4) . . . . ?
C13 C8 C9 C17 -178.4(2) . . . . ?
C13 C8 N1 C1 -93.0(3) . . . . ?
C13 C8 N1 C2 84.3(3) . . . . ?
C17 C9 C10 C11 178.0(3) . . . . ?
N1 C1 S1 C3 0.4(2) . . . . ?
N1 C2 C3 C4 179.1(3) . . . . ?
N1 C2 C3 S1 -1.1(3) . . . . ?
N1 C2 C7 C6 162.9(3) . . . . ?
N1 C8 C9 C10 178.0(2) . . . . ?
N1 C8 C9 C17 -1.9(4) . . . . ?
N1 C8 C13 C12 -177.0(2) . . . . ?
N1 C8 C13 C14 6.0(4) . . . . ?
S1 C1 N1 C2 -1.2(3) . . . . ?
S1 C1 N1 C8 176.29(18) . . . . ?
S1 C3 C4 C5 168.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sust_3488_0m
_database_code_depnum_ccdc_archive 'CCDC 2503058'
loop_
_audit_author_name
_audit_author_address
'Jin Zhang'
;Shaanxi University of Science and Technology
China
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H46 Au N2 S2, Cl O4'
_chemical_formula_sum            'C34 H46 Au Cl N2 O4 S2'
_chemical_formula_weight         843.26
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   9.3961(3)
_cell_length_b                   19.0591(5)
_cell_length_c                   20.4987(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.8560(10)
_cell_angle_gamma                90
_cell_volume                     3651.77(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9602
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.253
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0824 before and 0.0478 after correction.
The Ratio of minimum to maximum transmission is 0.8260.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            111808
_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         27.527
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7574
_reflns_number_total             8408
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         8408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+4.5427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C11(H11), C17(H17), C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C9(H9), C19(H19), C24(H24), C32(H32)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.38412(2) 0.78295(2) 0.52069(2) 0.03561(4) Uani 1 1 d . . . . .
S1 S 0.72252(9) 0.82230(5) 0.51708(4) 0.04582(19) Uani 1 1 d . . . . .
S2 S 0.13966(10) 0.81886(4) 0.61763(4) 0.04567(19) Uani 1 1 d . . . . .
N1 N 0.5632(2) 0.83127(13) 0.41422(12) 0.0350(5) Uani 1 1 d . . . . .
N2 N 0.1449(3) 0.69899(13) 0.57246(12) 0.0339(5) Uani 1 1 d . . . . .
C1 C 0.3921(4) 0.95783(18) 0.40949(19) 0.0502(8) Uani 1 1 d . . . . .
H1 H 0.483079 0.947614 0.435512 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3687(6) 0.5433(3) 0.6758(2) 0.0829(14) Uani 1 1 d . . . . .
H2A H 0.271857 0.527549 0.676408 0.124 Uiso 1 1 calc R U . . .
H2B H 0.407996 0.554843 0.719532 0.124 Uiso 1 1 calc R U . . .
H2C H 0.424727 0.506743 0.658748 0.124 Uiso 1 1 calc R U . . .
C3 C -0.0526(4) 0.6321(2) 0.6174(2) 0.0613(10) Uani 1 1 d . . . . .
H3A H -0.102287 0.620609 0.575502 0.092 Uiso 1 1 calc R U . . .
H3B H -0.120639 0.638780 0.648760 0.092 Uiso 1 1 calc R U . . .
H3C H 0.011206 0.594541 0.631633 0.092 Uiso 1 1 calc R U . . .
C4 C 0.2612(5) 0.52524(19) 0.4659(2) 0.0604(10) Uani 1 1 d . . . . .
H4 H 0.289570 0.487524 0.441492 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2145(3) 0.75950(16) 0.56950(14) 0.0345(6) Uani 1 1 d . . . . .
C6 C 0.0308(3) 0.69773(18) 0.61168(15) 0.0405(7) Uani 1 1 d . . . . .
C7 C 0.5222(6) 0.6842(3) 0.2612(3) 0.0885(16) Uani 1 1 d . . . . .
H7A H 0.591784 0.647126 0.265075 0.133 Uiso 1 1 calc R U . . .
H7B H 0.555500 0.721542 0.235312 0.133 Uiso 1 1 calc R U . . .
H7C H 0.433208 0.666473 0.240436 0.133 Uiso 1 1 calc R U . . .
C8 C 0.1510(4) 0.56717(19) 0.44042(18) 0.0541(9) Uani 1 1 d . . . . .
H8 H 0.103359 0.556639 0.399592 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3307(4) 0.53813(19) 0.52717(19) 0.0547(9) Uani 1 1 d . . . . .
H9 H 0.403626 0.508231 0.543956 0.066 Uiso 1 1 calc R U . . .
C10 C 0.2813(4) 0.9727(2) 0.4570(2) 0.0644(11) Uani 1 1 d . . . . .
H10A H 0.191652 0.984433 0.432692 0.097 Uiso 1 1 calc R U . . .
H10B H 0.312989 1.011173 0.484944 0.097 Uiso 1 1 calc R U . . .
H10C H 0.269366 0.931751 0.483163 0.097 Uiso 1 1 calc R U . . .
C11 C -0.0097(4) 0.6723(2) 0.44503(17) 0.0501(8) Uani 1 1 d . . . . .
H11 H -0.031602 0.705928 0.478730 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5573(3) 0.81143(16) 0.47656(14) 0.0355(6) Uani 1 1 d . . . . .
C13 C -0.1460(5) 0.6319(3) 0.4235(3) 0.0956(18) Uani 1 1 d . . . . .
H13A H -0.219491 0.664058 0.406835 0.143 Uiso 1 1 calc R U . . .
H13B H -0.176623 0.606930 0.460272 0.143 Uiso 1 1 calc R U . . .
H13C H -0.127965 0.599085 0.389725 0.143 Uiso 1 1 calc R U . . .
C14 C 0.3517(3) 0.89391(16) 0.36711(15) 0.0394(7) Uani 1 1 d . . . . .
C15 C 0.0386(5) 0.7135(2) 0.3880(2) 0.0691(12) Uani 1 1 d . . . . .
H15A H 0.061625 0.681626 0.354336 0.104 Uiso 1 1 calc R U . . .
H15B H 0.121657 0.740680 0.402801 0.104 Uiso 1 1 calc R U . . .
H15C H -0.036901 0.744260 0.370680 0.104 Uiso 1 1 calc R U . . .
C16 C 0.4348(3) 0.83383(16) 0.36803(14) 0.0353(6) Uani 1 1 d . . . . .
C17 C 0.5001(4) 0.71174(18) 0.3293(2) 0.0518(9) Uani 1 1 d . . . . .
H17 H 0.593935 0.725454 0.350773 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1846(3) 0.63776(15) 0.53608(15) 0.0357(6) Uani 1 1 d . . . . .
C19 C 0.1914(4) 0.8376(2) 0.28445(16) 0.0489(8) Uani 1 1 d . . . . .
H19 H 0.107029 0.838494 0.256464 0.059 Uiso 1 1 calc R U . . .
C20 C 0.6962(3) 0.85570(17) 0.39761(16) 0.0418(7) Uani 1 1 d . . . . .
C21 C 0.7126(4) 0.8775(3) 0.32912(19) 0.0648(11) Uani 1 1 d . . . . .
H21A H 0.682072 0.840006 0.299659 0.097 Uiso 1 1 calc R U . . .
H21B H 0.811166 0.888176 0.325130 0.097 Uiso 1 1 calc R U . . .
H21C H 0.655104 0.918300 0.318356 0.097 Uiso 1 1 calc R U . . .
C22 C 0.1095(3) 0.62512(18) 0.47469(15) 0.0426(7) Uani 1 1 d . . . . .
C23 C 0.4422(5) 0.6540(2) 0.3704(2) 0.0692(11) Uani 1 1 d . . . . .
H23A H 0.425198 0.672500 0.412460 0.104 Uiso 1 1 calc R U . . .
H23B H 0.510649 0.616557 0.376144 0.104 Uiso 1 1 calc R U . . .
H23C H 0.354143 0.636471 0.348501 0.104 Uiso 1 1 calc R U . . .
C24 C 0.2268(4) 0.89423(19) 0.32410(17) 0.0483(8) Uani 1 1 d . . . . .
H24 H 0.166875 0.933190 0.322280 0.058 Uiso 1 1 calc R U . . .
C25 C -0.0971(4) 0.7798(2) 0.6854(2) 0.0660(12) Uani 1 1 d . . . . .
H25A H -0.051803 0.783874 0.729336 0.099 Uiso 1 1 calc R U . . .
H25B H -0.169694 0.744245 0.683806 0.099 Uiso 1 1 calc R U . . .
H25C H -0.139861 0.823896 0.671816 0.099 Uiso 1 1 calc R U . . .
C26 C 0.7960(3) 0.85562(18) 0.44938(17) 0.0435(7) Uani 1 1 d . . . . .
C27 C 0.2939(3) 0.59482(17) 0.56424(16) 0.0424(7) Uani 1 1 d . . . . .
C28 C 0.0129(3) 0.76009(19) 0.64000(15) 0.0427(7) Uani 1 1 d . . . . .
C29 C 0.4144(6) 1.0223(2) 0.3675(3) 0.0875(16) Uani 1 1 d . . . . .
H29A H 0.326981 1.033075 0.340963 0.131 Uiso 1 1 calc R U . . .
H29B H 0.488405 1.012857 0.339716 0.131 Uiso 1 1 calc R U . . .
H29C H 0.441763 1.061456 0.395454 0.131 Uiso 1 1 calc R U . . .
C30 C 0.4042(3) 0.77596(16) 0.32730(16) 0.0399(7) Uani 1 1 d . . . . .
C31 C 0.3714(4) 0.6080(2) 0.63234(17) 0.0514(8) Uani 1 1 d . . . . .
H31 H 0.319696 0.645370 0.652811 0.062 Uiso 1 1 calc R U . . .
C32 C 0.2782(4) 0.77936(19) 0.28524(17) 0.0486(8) Uani 1 1 d . . . . .
H32 H 0.252510 0.741908 0.257410 0.058 Uiso 1 1 calc R U . . .
C33 C 0.5248(5) 0.6339(3) 0.6280(2) 0.0801(14) Uani 1 1 d . . . . .
H33A H 0.582012 0.596113 0.614083 0.120 Uiso 1 1 calc R U . . .
H33B H 0.564573 0.650186 0.670345 0.120 Uiso 1 1 calc R U . . .
H33C H 0.523768 0.671686 0.597002 0.120 Uiso 1 1 calc R U . . .
C34 C 0.9460(4) 0.8822(2) 0.4536(2) 0.0623(10) Uani 1 1 d . . . . .
H34A H 0.962282 0.913839 0.490090 0.093 Uiso 1 1 calc R U . . .
H34B H 0.960945 0.906493 0.413858 0.093 Uiso 1 1 calc R U . . .
H34C H 1.011274 0.843476 0.459675 0.093 Uiso 1 1 calc R U . . .
Cl1 Cl -0.08209(17) 0.46484(6) 0.75911(6) 0.0844(4) Uani 1 1 d . . . . .
O1 O -0.0445(6) 0.4747(2) 0.82538(19) 0.1264(17) Uani 1 1 d . . . . .
O2 O -0.1386(11) 0.5211(3) 0.7286(3) 0.237(4) Uani 1 1 d . . . . .
O3 O 0.0517(8) 0.4598(5) 0.7261(4) 0.239(4) Uani 1 1 d . . . . .
O4 O -0.1350(6) 0.4003(2) 0.7447(2) 0.1315(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C5 2.016(3) . ?
Au1 C12 2.015(3) . ?
S1 C12 1.697(3) . ?
S1 C26 1.732(4) . ?
S2 C5 1.700(3) . ?
S2 C28 1.731(4) . ?
N1 C12 1.339(4) . ?
N1 C16 1.456(4) . ?
N1 C20 1.408(4) . ?
N2 C5 1.330(4) . ?
N2 C6 1.405(4) . ?
N2 C18 1.454(4) . ?
C1 H1 0.9800 . ?
C1 C10 1.522(5) . ?
C1 C14 1.522(4) . ?
C1 C29 1.526(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C31 1.522(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C6 1.487(5) . ?
C4 H4 0.9300 . ?
C4 C8 1.369(6) . ?
C4 C9 1.377(5) . ?
C6 C28 1.341(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C17 1.526(6) . ?
C8 H8 0.9300 . ?
C8 C22 1.386(5) . ?
C9 H9 0.9300 . ?
C9 C27 1.385(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C13 1.521(6) . ?
C11 C15 1.516(5) . ?
C11 C22 1.514(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.385(4) . ?
C14 C24 1.395(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C30 1.395(4) . ?
C17 H17 0.9800 . ?
C17 C23 1.519(6) . ?
C17 C30 1.518(5) . ?
C18 C22 1.399(4) . ?
C18 C27 1.392(4) . ?
C19 H19 0.9300 . ?
C19 C24 1.372(5) . ?
C19 C32 1.376(5) . ?
C20 C21 1.487(5) . ?
C20 C26 1.342(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C28 1.507(5) . ?
C26 C34 1.492(4) . ?
C27 C31 1.528(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C32 1.393(5) . ?
C31 H31 0.9800 . ?
C31 C33 1.535(6) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
Cl1 O1 1.381(4) . ?
Cl1 O2 1.325(6) . ?
Cl1 O3 1.491(7) . ?
Cl1 O4 1.349(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
C12 Au1 C5 176.10(12) . . ?
C12 S1 C26 94.13(15) . . ?
C5 S2 C28 93.42(16) . . ?
C12 N1 C16 121.2(2) . . ?
C12 N1 C20 116.6(3) . . ?
C20 N1 C16 121.9(2) . . ?
C5 N2 C6 116.6(3) . . ?
C5 N2 C18 121.3(2) . . ?
C6 N2 C18 122.0(3) . . ?
C10 C1 H1 107.7 . . ?
C10 C1 C29 110.7(3) . . ?
C14 C1 H1 107.7 . . ?
C14 C1 C10 111.5(3) . . ?
C14 C1 C29 111.3(3) . . ?
C29 C1 H1 107.7 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C31 C2 H2A 109.5 . . ?
C31 C2 H2B 109.5 . . ?
C31 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C3 H3A 109.5 . . ?
C6 C3 H3B 109.5 . . ?
C6 C3 H3C 109.5 . . ?
C8 C4 H4 119.6 . . ?
C8 C4 C9 120.9(3) . . ?
C9 C4 H4 119.6 . . ?
S2 C5 Au1 122.35(17) . . ?
N2 C5 Au1 129.2(2) . . ?
N2 C5 S2 108.4(2) . . ?
N2 C6 C3 119.9(3) . . ?
C28 C6 N2 111.7(3) . . ?
C28 C6 C3 128.4(3) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C17 C7 H7A 109.5 . . ?
C17 C7 H7B 109.5 . . ?
C17 C7 H7C 109.5 . . ?
C4 C8 H8 119.6 . . ?
C4 C8 C22 120.9(3) . . ?
C22 C8 H8 119.6 . . ?
C4 C9 H9 119.4 . . ?
C4 C9 C27 121.2(4) . . ?
C27 C9 H9 119.4 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 H11 107.8 . . ?
C15 C11 H11 107.8 . . ?
C15 C11 C13 110.4(4) . . ?
C22 C11 H11 107.8 . . ?
C22 C11 C13 112.5(3) . . ?
C22 C11 C15 110.5(3) . . ?
S1 C12 Au1 123.60(16) . . ?
N1 C12 Au1 128.2(2) . . ?
N1 C12 S1 107.9(2) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C1 123.1(3) . . ?
C16 C14 C24 116.7(3) . . ?
C24 C14 C1 120.1(3) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 N1 117.7(3) . . ?
C14 C16 C30 124.3(3) . . ?
C30 C16 N1 118.0(3) . . ?
C7 C17 H17 107.6 . . ?
C23 C17 C7 110.3(4) . . ?
C23 C17 H17 107.6 . . ?
C30 C17 C7 112.9(4) . . ?
C30 C17 H17 107.6 . . ?
C30 C17 C23 110.8(3) . . ?
C22 C18 N2 117.9(3) . . ?
C27 C18 N2 118.4(3) . . ?
C27 C18 C22 123.7(3) . . ?
C24 C19 H19 119.3 . . ?
C24 C19 C32 121.3(3) . . ?
C32 C19 H19 119.3 . . ?
N1 C20 C21 120.0(3) . . ?
C26 C20 N1 112.0(3) . . ?
C26 C20 C21 128.0(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C22 C11 120.3(3) . . ?
C8 C22 C18 116.8(3) . . ?
C18 C22 C11 122.9(3) . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24 119.7 . . ?
C19 C24 C14 120.6(3) . . ?
C19 C24 H24 119.7 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C25 H25A 109.5 . . ?
C28 C25 H25B 109.5 . . ?
C28 C25 H25C 109.5 . . ?
C20 C26 S1 109.3(2) . . ?
C20 C26 C34 128.7(3) . . ?
C34 C26 S1 121.9(3) . . ?
C9 C27 C18 116.5(3) . . ?
C9 C27 C31 120.5(3) . . ?
C18 C27 C31 123.0(3) . . ?
C6 C28 S2 109.8(2) . . ?
C6 C28 C25 127.8(3) . . ?
C25 C28 S2 122.4(3) . . ?
C1 C29 H29A 109.5 . . ?
C1 C29 H29B 109.5 . . ?
C1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C30 C17 122.4(3) . . ?
C32 C30 C16 116.4(3) . . ?
C32 C30 C17 121.3(3) . . ?
C2 C31 C27 111.5(3) . . ?
C2 C31 H31 107.5 . . ?
C2 C31 C33 111.4(4) . . ?
C27 C31 H31 107.5 . . ?
C27 C31 C33 111.3(3) . . ?
C33 C31 H31 107.5 . . ?
C19 C32 C30 120.7(3) . . ?
C19 C32 H32 119.7 . . ?
C30 C32 H32 119.7 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 Cl1 O3 108.2(4) . . ?
O2 Cl1 O1 113.8(4) . . ?
O2 Cl1 O3 98.8(5) . . ?
O2 Cl1 O4 120.9(5) . . ?
O4 Cl1 O1 113.1(3) . . ?
O4 Cl1 O3 98.7(4) . . ?

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
N1 C16 C30 C17 -0.6(4) . . . . ?
N1 C16 C30 C32 178.0(3) . . . . ?
N1 C20 C26 S1 1.9(4) . . . . ?
N1 C20 C26 C34 -175.1(3) . . . . ?
N2 C6 C28 S2 -0.4(3) . . . . ?
N2 C6 C28 C25 -179.9(3) . . . . ?
N2 C18 C22 C8 178.8(3) . . . . ?
N2 C18 C22 C11 0.1(4) . . . . ?
N2 C18 C27 C9 -178.4(3) . . . . ?
N2 C18 C27 C31 1.7(5) . . . . ?
C1 C14 C16 N1 2.9(4) . . . . ?
C1 C14 C16 C30 -176.5(3) . . . . ?
C1 C14 C24 C19 178.3(3) . . . . ?
C3 C6 C28 S2 179.6(3) . . . . ?
C3 C6 C28 C25 0.1(6) . . . . ?
C4 C8 C22 C11 178.2(3) . . . . ?
C4 C8 C22 C18 -0.6(5) . . . . ?
C4 C9 C27 C18 -0.4(5) . . . . ?
C4 C9 C27 C31 179.5(4) . . . . ?
C5 S2 C28 C6 0.7(3) . . . . ?
C5 S2 C28 C25 -179.8(3) . . . . ?
C5 N2 C6 C3 179.8(3) . . . . ?
C5 N2 C6 C28 -0.2(4) . . . . ?
C5 N2 C18 C22 -95.3(3) . . . . ?
C5 N2 C18 C27 85.1(4) . . . . ?
C6 N2 C5 Au1 179.0(2) . . . . ?
C6 N2 C5 S2 0.7(3) . . . . ?
C6 N2 C18 C22 83.8(4) . . . . ?
C6 N2 C18 C27 -95.7(3) . . . . ?
C7 C17 C30 C16 -137.4(4) . . . . ?
C7 C17 C30 C32 44.1(5) . . . . ?
C8 C4 C9 C27 -1.7(6) . . . . ?
C9 C4 C8 C22 2.2(6) . . . . ?
C9 C27 C31 C2 -53.5(5) . . . . ?
C9 C27 C31 C33 71.6(5) . . . . ?
C10 C1 C14 C16 -118.0(4) . . . . ?
C10 C1 C14 C24 62.8(4) . . . . ?
C12 S1 C26 C20 -1.9(3) . . . . ?
C12 S1 C26 C34 175.3(3) . . . . ?
C12 N1 C16 C14 84.5(4) . . . . ?
C12 N1 C16 C30 -96.0(4) . . . . ?
C12 N1 C20 C21 178.9(3) . . . . ?
C12 N1 C20 C26 -0.9(4) . . . . ?
C13 C11 C22 C8 53.8(5) . . . . ?
C13 C11 C22 C18 -127.5(4) . . . . ?
C14 C16 C30 C17 178.9(3) . . . . ?
C14 C16 C30 C32 -2.5(5) . . . . ?
C15 C11 C22 C8 -70.1(4) . . . . ?
C15 C11 C22 C18 108.6(4) . . . . ?
C16 N1 C12 Au1 -0.7(4) . . . . ?
C16 N1 C12 S1 -174.7(2) . . . . ?
C16 N1 C20 C21 -7.1(5) . . . . ?
C16 N1 C20 C26 173.1(3) . . . . ?
C16 C14 C24 C19 -0.9(5) . . . . ?
C16 C30 C32 C19 0.6(5) . . . . ?
C17 C30 C32 C19 179.2(3) . . . . ?
C18 N2 C5 Au1 -1.8(4) . . . . ?
C18 N2 C5 S2 179.9(2) . . . . ?
C18 N2 C6 C3 0.6(5) . . . . ?
C18 N2 C6 C28 -179.4(3) . . . . ?
C18 C27 C31 C2 126.5(4) . . . . ?
C18 C27 C31 C33 -108.4(4) . . . . ?
C20 N1 C12 Au1 173.5(2) . . . . ?
C20 N1 C12 S1 -0.5(3) . . . . ?
C20 N1 C16 C14 -89.3(4) . . . . ?
C20 N1 C16 C30 90.2(4) . . . . ?
C21 C20 C26 S1 -177.9(3) . . . . ?
C21 C20 C26 C34 5.2(7) . . . . ?
C22 C18 C27 C9 2.1(5) . . . . ?
C22 C18 C27 C31 -177.9(3) . . . . ?
C23 C17 C30 C16 98.4(4) . . . . ?
C23 C17 C30 C32 -80.1(4) . . . . ?
C24 C14 C16 N1 -177.8(3) . . . . ?
C24 C14 C16 C30 2.7(5) . . . . ?
C24 C19 C32 C30 0.9(6) . . . . ?
C26 S1 C12 Au1 -172.9(2) . . . . ?
C26 S1 C12 N1 1.4(2) . . . . ?
C27 C18 C22 C8 -1.6(5) . . . . ?
C27 C18 C22 C11 179.6(3) . . . . ?
C28 S2 C5 Au1 -179.19(19) . . . . ?
C28 S2 C5 N2 -0.8(2) . . . . ?
C29 C1 C14 C16 117.9(4) . . . . ?
C29 C1 C14 C24 -61.3(5) . . . . ?
C32 C19 C24 C14 -0.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_25105044_0m
_database_code_depnum_ccdc_archive 'CCDC 2503060'
loop_
_audit_author_name
_audit_author_address
'Jin Zhang'
;Shaanxi University of Science and Technology
China
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H54 Au N2 S2, Cl O4'
_chemical_formula_sum            'C40 H54 Au Cl N2 O4 S2'
_chemical_formula_weight         923.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.983(4)
_cell_length_b                   14.190(5)
_cell_length_c                   19.781(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.23(2)
_cell_angle_gamma                90
_cell_volume                     4125(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    364
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      62.959
_cell_measurement_theta_min      28.415
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.559
_exptl_absorpt_correction_T_max  0.1099
_exptl_absorpt_correction_T_min  0.0234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1389 before and 0.0955 after correction.
The Ratio of minimum to maximum transmission is 0.2129.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38220
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.957
_diffrn_reflns_theta_min         3.401
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4968
_reflns_number_total             7594
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.890
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.075
_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/[σ²(Fo²)+(0.0931P)²+4.9274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2100
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C35(H35), C38(H38)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C31(H31), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.22224(3) 0.16751(3) 0.41727(2) 0.0802(2) Uani 1 1 d . . . . .
S1 S 0.1216(2) 0.1572(2) 0.25721(14) 0.0852(7) Uani 1 1 d . . . . .
S2 S 0.2934(2) 0.0141(2) 0.54023(15) 0.0931(8) Uani 1 1 d . . . . .
N1 N 0.2353(6) 0.2834(6) 0.2891(4) 0.079(2) Uani 1 1 d . . . . .
N2 N 0.2134(7) 0.1550(6) 0.5680(4) 0.082(2) Uani 1 1 d . . . . .
C1 C 0.1992(8) 0.2103(8) 0.3183(5) 0.080(3) Uani 1 1 d . . . . .
C2 C 0.1367(8) 0.2332(8) 0.1926(6) 0.084(3) Uani 1 1 d . . . . .
C3 C 0.2026(7) 0.2953(8) 0.2182(5) 0.078(2) Uani 1 1 d . . . . .
C4 C 0.2369(9) 0.3728(10) 0.1774(6) 0.094(3) Uani 1 1 d . . . . .
H4A H 0.268090 0.344037 0.142779 0.113 Uiso 1 1 calc R U . . .
H4B H 0.282139 0.411070 0.209018 0.113 Uiso 1 1 calc R U . . .
C5 C 0.1616(10) 0.4369(10) 0.1410(6) 0.098(3) Uani 1 1 d . . . . .
H5A H 0.190107 0.492931 0.124145 0.117 Uiso 1 1 calc R U . . .
H5B H 0.126266 0.459113 0.175259 0.117 Uiso 1 1 calc R U . . .
C6 C 0.0948(10) 0.3939(10) 0.0799(7) 0.104(4) Uani 1 1 d . . . . .
H6A H 0.055463 0.445128 0.056727 0.125 Uiso 1 1 calc R U . . .
H6B H 0.130492 0.369624 0.046417 0.125 Uiso 1 1 calc R U . . .
C7 C 0.0340(9) 0.3152(10) 0.0961(7) 0.099(3) Uani 1 1 d . . . . .
H7A H 0.000296 0.337977 0.131295 0.118 Uiso 1 1 calc R U . . .
H7B H -0.011282 0.300449 0.053941 0.118 Uiso 1 1 calc R U . . .
C8 C 0.0832(9) 0.2259(10) 0.1220(6) 0.093(3) Uani 1 1 d . . . . .
H8A H 0.038050 0.174681 0.120551 0.112 Uiso 1 1 calc R U . . .
H8B H 0.124433 0.208426 0.090579 0.112 Uiso 1 1 calc R U . . .
C9 C 0.3001(8) 0.3493(8) 0.3286(5) 0.080(3) Uani 1 1 d . . . . .
C10 C 0.3918(8) 0.3265(8) 0.3414(6) 0.087(3) Uani 1 1 d . . . . .
C11 C 0.4516(9) 0.3899(10) 0.3806(7) 0.097(3) Uani 1 1 d . . . . .
H11 H 0.515044 0.377316 0.390604 0.116 Uiso 1 1 calc R U . . .
C12 C 0.4177(9) 0.4718(9) 0.4051(6) 0.093(3) Uani 1 1 d . . . . .
H12 H 0.458524 0.513952 0.432953 0.112 Uiso 1 1 calc R U . . .
C13 C 0.3276(10) 0.4926(9) 0.3901(6) 0.094(3) Uani 1 1 d . . . . .
H13 H 0.306789 0.550072 0.406125 0.113 Uiso 1 1 calc R U . . .
C14 C 0.2660(8) 0.4319(9) 0.3520(6) 0.087(3) Uani 1 1 d . . . . .
C15 C 0.1644(9) 0.4528(9) 0.3368(7) 0.096(3) Uani 1 1 d . . . . .
H15 H 0.135524 0.413165 0.296692 0.115 Uiso 1 1 calc R U . . .
C16 C 0.1219(10) 0.4258(12) 0.3982(7) 0.109(4) Uani 1 1 d . . . . .
H16A H 0.143807 0.363404 0.414985 0.163 Uiso 1 1 calc R U . . .
H16B H 0.055534 0.424471 0.383931 0.163 Uiso 1 1 calc R U . . .
H16C H 0.139188 0.472294 0.435076 0.163 Uiso 1 1 calc R U . . .
C17 C 0.1452(11) 0.5563(11) 0.3171(9) 0.119(5) Uani 1 1 d . . . . .
H17A H 0.171225 0.596631 0.356246 0.178 Uiso 1 1 calc R U . . .
H17B H 0.079330 0.566469 0.305061 0.178 Uiso 1 1 calc R U . . .
H17C H 0.172804 0.571979 0.277541 0.178 Uiso 1 1 calc R U . . .
C18 C 0.4295(9) 0.2374(10) 0.3159(7) 0.100(3) Uani 1 1 d . . . . .
H18 H 0.378171 0.204345 0.285093 0.120 Uiso 1 1 calc R U . . .
C19 C 0.4671(10) 0.1711(10) 0.3749(8) 0.104(4) Uani 1 1 d . . . . .
H19A H 0.486569 0.112187 0.356320 0.157 Uiso 1 1 calc R U . . .
H19B H 0.419719 0.157532 0.401414 0.157 Uiso 1 1 calc R U . . .
H19C H 0.519206 0.200704 0.405011 0.157 Uiso 1 1 calc R U . . .
C20 C 0.5011(12) 0.2602(14) 0.2734(9) 0.122(5) Uani 1 1 d . . . . .
H20A H 0.545409 0.304695 0.298801 0.183 Uiso 1 1 calc R U . . .
H20B H 0.471754 0.288536 0.229483 0.183 Uiso 1 1 calc R U . . .
H20C H 0.532411 0.202220 0.264513 0.183 Uiso 1 1 calc R U . . .
C21 C 0.2384(8) 0.1188(9) 0.5140(6) 0.085(3) Uani 1 1 d . . . . .
C22 C 0.2757(9) 0.0242(9) 0.6236(6) 0.093(3) Uani 1 1 d . . . . .
C23 C 0.2333(9) 0.1077(10) 0.6302(6) 0.096(3) Uani 1 1 d . . . . .
C24 C 0.2082(11) 0.1434(12) 0.6959(7) 0.111(4) Uani 1 1 d . . . . .
H24A H 0.169785 0.096746 0.713988 0.133 Uiso 1 1 calc R U . . .
H24B H 0.173922 0.203267 0.687147 0.133 Uiso 1 1 calc R U . . .
C25 C 0.3027(13) 0.1601(10) 0.7509(5) 0.119(5) Uani 1 1 d . . . . .
H25A H 0.348142 0.189205 0.727163 0.142 Uiso 1 1 calc R U . . .
H25B H 0.291686 0.204167 0.787261 0.142 Uiso 1 1 calc R U . . .
C26 C 0.3389(13) 0.0712(12) 0.7828(7) 0.119(5) Uani 1 1 d . . . . .
H26A H 0.289056 0.038615 0.799589 0.143 Uiso 1 1 calc R U . . .
H26B H 0.386086 0.086757 0.823739 0.143 Uiso 1 1 calc R U . . .
C27 C 0.3806(11) 0.0011(13) 0.7386(7) 0.115(4) Uani 1 1 d . . . . .
H27A H 0.411348 -0.049370 0.768985 0.138 Uiso 1 1 calc R U . . .
H27B H 0.427866 0.034406 0.719000 0.138 Uiso 1 1 calc R U . . .
C28 C 0.3128(11) -0.0454(11) 0.6785(7) 0.111(4) Uani 1 1 d . . . . .
H28A H 0.344147 -0.096530 0.658319 0.133 Uiso 1 1 calc R U . . .
H28B H 0.261960 -0.073716 0.696745 0.133 Uiso 1 1 calc R U . . .
C29 C 0.1594(9) 0.2423(9) 0.5625(6) 0.088(3) Uani 1 1 d . . . . .
C30 C 0.0660(9) 0.2355(10) 0.5425(7) 0.095(3) Uani 1 1 d . . . . .
C31 C 0.0173(11) 0.3188(11) 0.5417(7) 0.107(4) Uani 1 1 d . . . . .
H31 H -0.047186 0.317888 0.529123 0.129 Uiso 1 1 calc R U . . .
C32 C 0.0621(10) 0.4031(11) 0.5589(7) 0.105(4) Uani 1 1 d . . . . .
H32 H 0.027221 0.459186 0.557916 0.126 Uiso 1 1 calc R U . . .
C33 C 0.1560(11) 0.4089(10) 0.5777(6) 0.100(4) Uani 1 1 d . . . . .
H33 H 0.184945 0.467972 0.588994 0.120 Uiso 1 1 calc R U . . .
C34 C 0.2084(9) 0.3249(9) 0.5797(5) 0.090(3) Uani 1 1 d . . . . .
C35 C 0.3100(9) 0.3312(10) 0.5976(6) 0.093(3) Uani 1 1 d . . . . .
H35 H 0.334019 0.265867 0.607153 0.111 Uiso 1 1 calc R U . . .
C36 C 0.3466(11) 0.3905(13) 0.6601(7) 0.115(4) Uani 1 1 d . . . . .
H36A H 0.329934 0.456586 0.650271 0.172 Uiso 1 1 calc R U . . .
H36B H 0.413035 0.384774 0.671443 0.172 Uiso 1 1 calc R U . . .
H36C H 0.320707 0.368688 0.699132 0.172 Uiso 1 1 calc R U . . .
C37 C 0.3455(9) 0.3680(11) 0.5360(7) 0.098(3) Uani 1 1 d . . . . .
H37A H 0.320211 0.330251 0.495258 0.147 Uiso 1 1 calc R U . . .
H37B H 0.412029 0.363517 0.545168 0.147 Uiso 1 1 calc R U . . .
H37C H 0.327236 0.433935 0.527688 0.147 Uiso 1 1 calc R U . . .
C38 C 0.0148(10) 0.1434(12) 0.5228(9) 0.113(4) Uani 1 1 d . . . . .
H38 H 0.061265 0.092056 0.526823 0.135 Uiso 1 1 calc R U . . .
C39 C -0.0340(12) 0.1468(14) 0.4482(8) 0.124(5) Uani 1 1 d . . . . .
H39A H -0.082469 0.194147 0.442860 0.186 Uiso 1 1 calc R U . . .
H39B H -0.060409 0.084910 0.434469 0.186 Uiso 1 1 calc R U . . .
H39C H 0.009407 0.163601 0.418925 0.186 Uiso 1 1 calc R U . . .
C40 C -0.0487(12) 0.1191(15) 0.5716(10) 0.131(6) Uani 1 1 d . . . . .
H40A H -0.013707 0.115060 0.618807 0.196 Uiso 1 1 calc R U . . .
H40B H -0.078125 0.058444 0.558262 0.196 Uiso 1 1 calc R U . . .
H40C H -0.095191 0.168269 0.569058 0.196 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7304(3) 0.3125(3) 0.4610(2) 0.1092(10) Uani 1 1 d . . . . .
O1 O 0.7737(11) 0.3001(18) 0.5321(9) 0.202(8) Uani 1 1 d . . . . .
O2 O 0.786(3) 0.3551(18) 0.4292(17) 0.32(2) Uani 1 1 d . . . . .
O3 O 0.6545(12) 0.3622(18) 0.4675(10) 0.210(9) Uani 1 1 d . . . . .
O4 O 0.7134(16) 0.2248(13) 0.4348(13) 0.230(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 2.014(11) . ?
Au1 C21 2.005(12) . ?
S1 C1 1.683(12) . ?
S1 C2 1.720(11) . ?
S2 C21 1.729(12) . ?
S2 C22 1.726(12) . ?
N1 C1 1.350(14) . ?
N1 C3 1.404(14) . ?
N1 C9 1.461(14) . ?
N2 C21 1.305(14) . ?
N2 C23 1.383(15) . ?
N2 C29 1.472(14) . ?
C2 C3 1.347(16) . ?
C2 C8 1.472(17) . ?
C3 C4 1.511(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.52(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.54(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.52(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.504(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.387(17) . ?
C9 C14 1.392(17) . ?
C10 C11 1.394(18) . ?
C10 C18 1.511(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.39(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.357(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(17) . ?
C14 C15 1.522(19) . ?
C15 H15 1.0000 . ?
C15 C16 1.525(19) . ?
C15 C17 1.53(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.52(2) . ?
C18 C20 1.52(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.363(18) . ?
C22 C28 1.492(18) . ?
C23 C24 1.509(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.63(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.47(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.54(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.55(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.381(19) . ?
C29 C34 1.390(19) . ?
C30 C31 1.388(19) . ?
C30 C38 1.53(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.38(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.39(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.423(17) . ?
C34 C35 1.496(19) . ?
C35 H35 1.0000 . ?
C35 C36 1.508(19) . ?
C35 C37 1.514(18) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.52(2) . ?
C38 C40 1.52(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Cl1 O1 1.440(17) . ?
Cl1 O2 1.29(2) . ?
Cl1 O3 1.366(17) . ?
Cl1 O4 1.354(17) . ?

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 C1 176.2(5) . . ?
C1 S1 C2 94.6(6) . . ?
C22 S2 C21 93.6(6) . . ?
C1 N1 C3 115.4(9) . . ?
C1 N1 C9 122.9(9) . . ?
C3 N1 C9 121.6(8) . . ?
C21 N2 C23 119.3(10) . . ?
C21 N2 C29 120.9(9) . . ?
C23 N2 C29 119.7(8) . . ?
S1 C1 Au1 121.8(6) . . ?
N1 C1 Au1 129.8(8) . . ?
N1 C1 S1 108.4(8) . . ?
C3 C2 S1 108.9(9) . . ?
C3 C2 C8 128.7(10) . . ?
C8 C2 S1 122.3(9) . . ?
N1 C3 C4 122.2(10) . . ?
C2 C3 N1 112.6(9) . . ?
C2 C3 C4 125.2(11) . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 113.1(10) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 108.2 . . ?
C4 C5 H5B 108.2 . . ?
C4 C5 C6 116.5(12) . . ?
H5A C5 H5B 107.3 . . ?
C6 C5 H5A 108.2 . . ?
C6 C5 H5B 108.2 . . ?
C5 C6 H6A 108.1 . . ?
C5 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C7 C6 C5 116.9(11) . . ?
C7 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C6 114.7(12) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C2 C8 C7 113.9(11) . . ?
C2 C8 H8A 108.8 . . ?
C2 C8 H8B 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 N1 118.7(10) . . ?
C10 C9 C14 123.4(11) . . ?
C14 C9 N1 117.9(10) . . ?
C9 C10 C11 117.2(11) . . ?
C9 C10 C18 123.8(11) . . ?
C11 C10 C18 119.0(11) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(12) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(12) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(12) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C15 121.1(10) . . ?
C13 C14 C9 117.3(11) . . ?
C13 C14 C15 121.7(11) . . ?
C14 C15 H15 107.9 . . ?
C14 C15 C16 110.5(11) . . ?
C14 C15 C17 111.6(12) . . ?
C16 C15 H15 107.9 . . ?
C16 C15 C17 110.9(12) . . ?
C17 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18 107.7 . . ?
C10 C18 C19 111.6(11) . . ?
C10 C18 C20 110.8(12) . . ?
C19 C18 H18 107.7 . . ?
C19 C18 C20 111.1(12) . . ?
C20 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S2 C21 Au1 123.0(6) . . ?
N2 C21 Au1 130.2(9) . . ?
N2 C21 S2 106.8(8) . . ?
C23 C22 S2 109.0(9) . . ?
C23 C22 C28 128.3(11) . . ?
C28 C22 S2 122.4(10) . . ?
N2 C23 C24 123.8(11) . . ?
C22 C23 N2 111.2(10) . . ?
C22 C23 C24 125.0(12) . . ?
C23 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
C23 C24 C25 107.2(12) . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.3(14) . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26A 107.8 . . ?
C25 C26 H26B 107.8 . . ?
C25 C26 C27 118.0(12) . . ?
H26A C26 H26B 107.1 . . ?
C27 C26 H26A 107.8 . . ?
C27 C26 H26B 107.8 . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
C26 C27 C28 115.7(14) . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C22 C28 C27 111.8(13) . . ?
C22 C28 H28A 109.3 . . ?
C22 C28 H28B 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 N2 118.3(12) . . ?
C30 C29 C34 126.0(11) . . ?
C34 C29 N2 115.8(11) . . ?
C29 C30 C31 116.3(14) . . ?
C29 C30 C38 124.3(12) . . ?
C31 C30 C38 119.3(13) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(14) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 118.8 . . ?
C31 C32 C33 122.4(12) . . ?
C33 C32 H32 118.8 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 118.9(14) . . ?
C34 C33 H33 120.5 . . ?
C29 C34 C33 115.9(12) . . ?
C29 C34 C35 124.9(11) . . ?
C33 C34 C35 119.1(13) . . ?
C34 C35 H35 107.6 . . ?
C34 C35 C36 114.7(11) . . ?
C34 C35 C37 109.4(10) . . ?
C36 C35 H35 107.6 . . ?
C36 C35 C37 109.8(13) . . ?
C37 C35 H35 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38 107.2 . . ?
C39 C38 C30 110.1(14) . . ?
C39 C38 H38 107.2 . . ?
C39 C38 C40 112.5(14) . . ?
C40 C38 C30 112.2(14) . . ?
C40 C38 H38 107.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 Cl1 O1 109(2) . . ?
O2 Cl1 O3 115.7(19) . . ?
O2 Cl1 O4 109.6(17) . . ?
O3 Cl1 O1 101.3(11) . . ?
O4 Cl1 O1 106.1(15) . . ?
O4 Cl1 O3 114.4(14) . . ?

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
S1 C2 C3 N1 -3.2(12) . . . . ?
S1 C2 C3 C4 179.1(10) . . . . ?
S1 C2 C8 C7 124.5(11) . . . . ?
S2 C22 C23 N2 3.3(15) . . . . ?
S2 C22 C23 C24 -178.5(13) . . . . ?
S2 C22 C28 C27 118.0(13) . . . . ?
N1 C3 C4 C5 -122.8(12) . . . . ?
N1 C9 C10 C11 -178.5(10) . . . . ?
N1 C9 C10 C18 0.9(17) . . . . ?
N1 C9 C14 C13 178.9(10) . . . . ?
N1 C9 C14 C15 0.0(16) . . . . ?
N2 C23 C24 C25 -117.8(14) . . . . ?
N2 C29 C30 C31 176.6(10) . . . . ?
N2 C29 C30 C38 -2.5(18) . . . . ?
N2 C29 C34 C33 -177.1(9) . . . . ?
N2 C29 C34 C35 4.9(16) . . . . ?
C1 S1 C2 C3 2.1(9) . . . . ?
C1 S1 C2 C8 -178.0(11) . . . . ?
C1 N1 C3 C2 3.1(14) . . . . ?
C1 N1 C3 C4 -179.1(11) . . . . ?
C1 N1 C9 C10 85.9(13) . . . . ?
C1 N1 C9 C14 -93.6(13) . . . . ?
C2 S1 C1 Au1 177.0(7) . . . . ?
C2 S1 C1 N1 -0.4(9) . . . . ?
C2 C3 C4 C5 54.7(17) . . . . ?
C3 N1 C1 Au1 -178.5(8) . . . . ?
C3 N1 C1 S1 -1.4(12) . . . . ?
C3 N1 C9 C10 -97.7(13) . . . . ?
C3 N1 C9 C14 82.8(13) . . . . ?
C3 C2 C8 C7 -55.7(18) . . . . ?
C3 C4 C5 C6 -70.1(15) . . . . ?
C4 C5 C6 C7 66.2(17) . . . . ?
C5 C6 C7 C8 -66.5(17) . . . . ?
C6 C7 C8 C2 71.9(15) . . . . ?
C8 C2 C3 N1 176.9(12) . . . . ?
C8 C2 C3 C4 -1(2) . . . . ?
C9 N1 C1 Au1 -1.9(16) . . . . ?
C9 N1 C1 S1 175.2(8) . . . . ?
C9 N1 C3 C2 -173.6(10) . . . . ?
C9 N1 C3 C4 4.2(16) . . . . ?
C9 C10 C11 C12 0.2(18) . . . . ?
C9 C10 C18 C19 -111.8(14) . . . . ?
C9 C10 C18 C20 123.8(14) . . . . ?
C9 C14 C15 C16 97.8(14) . . . . ?
C9 C14 C15 C17 -138.4(13) . . . . ?
C10 C9 C14 C13 -0.5(17) . . . . ?
C10 C9 C14 C15 -179.5(11) . . . . ?
C10 C11 C12 C13 -1.8(19) . . . . ?
C11 C10 C18 C19 67.7(15) . . . . ?
C11 C10 C18 C20 -56.7(17) . . . . ?
C11 C12 C13 C14 2.2(19) . . . . ?
C12 C13 C14 C9 -1.1(18) . . . . ?
C12 C13 C14 C15 177.9(11) . . . . ?
C13 C14 C15 C16 -81.1(15) . . . . ?
C13 C14 C15 C17 42.7(17) . . . . ?
C14 C9 C10 C11 0.9(17) . . . . ?
C14 C9 C10 C18 -179.6(12) . . . . ?
C18 C10 C11 C12 -179.3(12) . . . . ?
C21 S2 C22 C23 -3.0(11) . . . . ?
C21 S2 C22 C28 -176.6(13) . . . . ?
C21 N2 C23 C22 -2.2(18) . . . . ?
C21 N2 C23 C24 179.6(13) . . . . ?
C21 N2 C29 C30 84.7(14) . . . . ?
C21 N2 C29 C34 -96.5(13) . . . . ?
C22 S2 C21 Au1 -178.9(8) . . . . ?
C22 S2 C21 N2 1.8(10) . . . . ?
C22 C23 C24 C25 64.2(19) . . . . ?
C23 N2 C21 Au1 -179.4(10) . . . . ?
C23 N2 C21 S2 -0.1(15) . . . . ?
C23 N2 C29 C30 -91.3(14) . . . . ?
C23 N2 C29 C34 87.4(14) . . . . ?
C23 C22 C28 C27 -54(2) . . . . ?
C23 C24 C25 C26 -79.6(15) . . . . ?
C24 C25 C26 C27 72(2) . . . . ?
C25 C26 C27 C28 -68(2) . . . . ?
C26 C27 C28 C22 68.3(16) . . . . ?
C28 C22 C23 N2 176.5(14) . . . . ?
C28 C22 C23 C24 -5(3) . . . . ?
C29 N2 C21 Au1 4.5(18) . . . . ?
C29 N2 C21 S2 -176.2(9) . . . . ?
C29 N2 C23 C22 173.9(12) . . . . ?
C29 N2 C23 C24 -4(2) . . . . ?
C29 C30 C31 C32 1.2(19) . . . . ?
C29 C30 C38 C39 -117.0(15) . . . . ?
C29 C30 C38 C40 116.9(15) . . . . ?
C29 C34 C35 C36 -134.5(13) . . . . ?
C29 C34 C35 C37 101.6(14) . . . . ?
C30 C29 C34 C33 1.6(17) . . . . ?
C30 C29 C34 C35 -176.5(11) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C31 C30 C38 C39 63.9(16) . . . . ?
C31 C30 C38 C40 -62.2(19) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C29 -0.3(17) . . . . ?
C32 C33 C34 C35 177.9(11) . . . . ?
C33 C34 C35 C36 47.5(16) . . . . ?
C33 C34 C35 C37 -76.4(14) . . . . ?
C34 C29 C30 C31 -2.0(18) . . . . ?
C34 C29 C30 C38 178.9(12) . . . . ?
C38 C30 C31 C32 -179.7(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_zzj_241125105044_aucl_0m
_database_code_depnum_ccdc_archive 'CCDC 2503057'
loop_
_audit_author_name
_audit_author_address
'Jin Zhang'
;Shaanxi University of Science and Technology
China
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H27 Au Cl N S'
_chemical_formula_sum            'C20 H27 Au Cl N S'
_chemical_formula_weight         545.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8827(4)
_cell_length_b                   18.3827(8)
_cell_length_c                   12.3960(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.015(2)
_cell_angle_gamma                90
_cell_volume                     2012.97(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9216
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.484
_cell_measurement_theta_min      4.318
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.916
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1386 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.6043.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17056
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.655
_diffrn_reflns_theta_min         4.318
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3063
_reflns_number_total             3655
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.721
_refine_diff_density_min         -2.379
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       0.00179(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0956P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1315
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.56941(3) 0.32333(2) 0.76813(2) 0.03328(18) Uani 1 1 d . . . . .
Cl1 Cl 0.68206(18) 0.21307(9) 0.74712(16) 0.0431(4) Uani 1 1 d . . . . .
S1 S 0.59347(17) 0.48741(9) 0.85523(14) 0.0367(4) Uani 1 1 d . . . . .
N1 N 0.3514(5) 0.4506(3) 0.7533(4) 0.0291(11) Uani 1 1 d . . . . .
C1 C 0.4872(7) 0.4214(4) 0.7871(5) 0.0348(14) Uani 1 1 d . . . . .
C2 C 0.4548(7) 0.5530(4) 0.8348(6) 0.0348(14) Uani 1 1 d . . . . .
C3 C 0.3309(7) 0.5241(3) 0.7778(6) 0.0330(14) Uani 1 1 d . . . . .
C4 C 0.1846(7) 0.5629(4) 0.7403(6) 0.0408(16) Uani 1 1 d . . . . .
H4A H 0.110270 0.553309 0.792733 0.049 Uiso 1 1 calc R U . . .
H4B H 0.143124 0.542689 0.669297 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2040(8) 0.6452(4) 0.7290(6) 0.0419(16) Uani 1 1 d . . . . .
H5A H 0.295168 0.654523 0.691519 0.050 Uiso 1 1 calc R U . . .
H5B H 0.115675 0.664587 0.682492 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2192(9) 0.6867(4) 0.8352(7) 0.0438(18) Uani 1 1 d . . . . .
H6A H 0.248493 0.737326 0.820206 0.053 Uiso 1 1 calc R U . . .
H6B H 0.118379 0.688434 0.862404 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3311(8) 0.6570(4) 0.9245(6) 0.0386(15) Uani 1 1 d . . . . .
H7A H 0.281902 0.617477 0.962246 0.046 Uiso 1 1 calc R U . . .
H7B H 0.357937 0.696094 0.977958 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4779(7) 0.6272(4) 0.8842(6) 0.0393(16) Uani 1 1 d . . . . .
H8A H 0.512276 0.660935 0.829613 0.047 Uiso 1 1 calc R U . . .
H8B H 0.558077 0.624695 0.945889 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2299(7) 0.4075(4) 0.6966(6) 0.0336(14) Uani 1 1 d . . . . .
C10 C 0.2184(7) 0.4022(4) 0.5836(6) 0.0348(14) Uani 1 1 d . . . . .
C11 C 0.0988(8) 0.3629(4) 0.5329(6) 0.0404(16) Uani 1 1 d . . . . .
H11 H 0.089703 0.356988 0.456389 0.048 Uiso 1 1 calc R U . . .
C12 C -0.0091(9) 0.3317(4) 0.5930(7) 0.0411(18) Uani 1 1 d . . . . .
H12 H -0.092069 0.305704 0.556976 0.049 Uiso 1 1 calc R U . . .
C13 C 0.0040(8) 0.3386(4) 0.7041(7) 0.0398(16) Uani 1 1 d . . . . .
H13 H -0.070030 0.316721 0.743705 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1222(7) 0.3765(4) 0.7594(6) 0.0333(14) Uani 1 1 d . . . . .
C15 C 0.1378(8) 0.3797(4) 0.8819(6) 0.0415(16) Uani 1 1 d . . . . .
H15 H 0.220715 0.414811 0.905583 0.050 Uiso 1 1 calc R U . . .
C16 C 0.1839(11) 0.3048(5) 0.9294(7) 0.053(2) Uani 1 1 d . . . . .
H16A H 0.104336 0.269274 0.906975 0.080 Uiso 1 1 calc R U . . .
H16B H 0.197720 0.307818 1.008703 0.080 Uiso 1 1 calc R U . . .
H16C H 0.278885 0.289399 0.902658 0.080 Uiso 1 1 calc R U . . .
C17 C -0.0084(9) 0.4072(5) 0.9251(8) 0.065(3) Uani 1 1 d . . . . .
H17A H -0.039202 0.453303 0.889714 0.098 Uiso 1 1 calc R U . . .
H17B H 0.009907 0.414702 1.003699 0.098 Uiso 1 1 calc R U . . .
H17C H -0.088956 0.371114 0.909528 0.098 Uiso 1 1 calc R U . . .
C18 C 0.3323(8) 0.4377(4) 0.5175(6) 0.0413(16) Uani 1 1 d . . . . .
H18 H 0.397390 0.471012 0.566116 0.050 Uiso 1 1 calc R U . . .
C19 C 0.4338(9) 0.3802(5) 0.4729(7) 0.056(2) Uani 1 1 d . . . . .
H19A H 0.484492 0.351845 0.533037 0.084 Uiso 1 1 calc R U . . .
H19B H 0.509985 0.404228 0.433450 0.084 Uiso 1 1 calc R U . . .
H19C H 0.372094 0.347766 0.423529 0.084 Uiso 1 1 calc R U . . .
C20 C 0.2522(10) 0.4827(5) 0.4248(7) 0.061(2) Uani 1 1 d . . . . .
H20A H 0.197877 0.450181 0.371508 0.091 Uiso 1 1 calc R U . . .
H20B H 0.327311 0.510816 0.389810 0.091 Uiso 1 1 calc R U . . .
H20C H 0.180185 0.516023 0.453693 0.091 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.2874(16) . ?
Au1 C1 1.969(7) . ?
S1 C1 1.705(7) . ?
S1 C2 1.723(7) . ?
N1 C1 1.346(8) . ?
N1 C3 1.401(8) . ?
N1 C9 1.459(8) . ?
C2 C3 1.352(9) . ?
C2 C8 1.500(9) . ?
C3 C4 1.512(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.531(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.514(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.510(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.545(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.397(9) . ?
C9 C14 1.415(9) . ?
C10 C11 1.381(9) . ?
C10 C18 1.514(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(10) . ?
C14 C15 1.512(10) . ?
C15 H15 1.0000 . ?
C15 C16 1.537(11) . ?
C15 C17 1.541(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.530(10) . ?
C18 C20 1.530(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
C1 Au1 Cl1 175.83(18) . . ?
C1 S1 C2 94.3(3) . . ?
C1 N1 C3 116.7(5) . . ?
C1 N1 C9 121.8(5) . . ?
C3 N1 C9 121.5(5) . . ?
S1 C1 Au1 121.2(4) . . ?
N1 C1 Au1 131.2(5) . . ?
N1 C1 S1 107.6(5) . . ?
C3 C2 S1 109.4(5) . . ?
C3 C2 C8 129.7(6) . . ?
C8 C2 S1 120.7(5) . . ?
N1 C3 C4 121.0(6) . . ?
C2 C3 N1 112.0(6) . . ?
C2 C3 C4 127.0(6) . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 113.1(5) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 C4 114.7(7) . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C5 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
H6A C6 H6B 107.3 . . ?
C7 C6 C5 116.6(6) . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C6 C7 C8 113.8(6) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C2 C8 C7 111.7(6) . . ?
C2 C8 H8A 109.3 . . ?
C2 C8 H8B 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 N1 119.5(5) . . ?
C10 C9 C14 122.7(6) . . ?
C14 C9 N1 117.6(6) . . ?
C9 C10 C18 122.0(6) . . ?
C11 C10 C9 117.7(6) . . ?
C11 C10 C18 120.3(7) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(7) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(7) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(7) . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C15 122.7(6) . . ?
C13 C14 C9 117.0(7) . . ?
C13 C14 C15 120.2(6) . . ?
C14 C15 H15 107.9 . . ?
C14 C15 C16 110.0(6) . . ?
C14 C15 C17 111.7(7) . . ?
C16 C15 H15 107.9 . . ?
C16 C15 C17 111.2(7) . . ?
C17 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18 108.4 . . ?
C10 C18 C19 110.5(6) . . ?
C10 C18 C20 110.8(6) . . ?
C19 C18 H18 108.4 . . ?
C20 C18 H18 108.4 . . ?
C20 C18 C19 110.3(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
S1 C2 C3 N1 0.3(7) . . . . ?
S1 C2 C3 C4 -178.6(6) . . . . ?
S1 C2 C8 C7 -141.6(5) . . . . ?
N1 C3 C4 C5 -154.7(6) . . . . ?
N1 C9 C10 C11 -177.8(6) . . . . ?
N1 C9 C10 C18 2.3(9) . . . . ?
N1 C9 C14 C13 177.1(6) . . . . ?
N1 C9 C14 C15 -6.5(9) . . . . ?
C1 S1 C2 C3 0.4(5) . . . . ?
C1 S1 C2 C8 176.3(6) . . . . ?
C1 N1 C3 C2 -1.2(8) . . . . ?
C1 N1 C3 C4 177.9(6) . . . . ?
C1 N1 C9 C10 -89.4(8) . . . . ?
C1 N1 C9 C14 94.5(7) . . . . ?
C2 S1 C1 Au1 178.4(4) . . . . ?
C2 S1 C1 N1 -1.0(5) . . . . ?
C2 C3 C4 C5 24.2(10) . . . . ?
C3 N1 C1 Au1 -177.9(5) . . . . ?
C3 N1 C1 S1 1.4(7) . . . . ?
C3 N1 C9 C10 92.4(7) . . . . ?
C3 N1 C9 C14 -83.7(8) . . . . ?
C3 C2 C8 C7 33.4(11) . . . . ?
C3 C4 C5 C6 -76.8(8) . . . . ?
C4 C5 C6 C7 48.4(9) . . . . ?
C5 C6 C7 C8 38.7(10) . . . . ?
C6 C7 C8 C2 -78.3(8) . . . . ?
C8 C2 C3 N1 -175.1(7) . . . . ?
C8 C2 C3 C4 5.9(12) . . . . ?
C9 N1 C1 Au1 3.8(9) . . . . ?
C9 N1 C1 S1 -176.8(5) . . . . ?
C9 N1 C3 C2 177.1(6) . . . . ?
C9 N1 C3 C4 -3.9(9) . . . . ?
C9 C10 C11 C12 2.0(10) . . . . ?
C9 C10 C18 C19 107.7(8) . . . . ?
C9 C10 C18 C20 -129.7(8) . . . . ?
C9 C14 C15 C16 -106.1(8) . . . . ?
C9 C14 C15 C17 129.9(7) . . . . ?
C10 C9 C14 C13 1.2(10) . . . . ?
C10 C9 C14 C15 177.5(6) . . . . ?
C10 C11 C12 C13 -1.3(11) . . . . ?
C11 C10 C18 C19 -72.2(8) . . . . ?
C11 C10 C18 C20 50.4(9) . . . . ?
C11 C12 C13 C14 0.5(11) . . . . ?
C12 C13 C14 C9 -0.4(10) . . . . ?
C12 C13 C14 C15 -176.9(7) . . . . ?
C13 C14 C15 C16 70.1(8) . . . . ?
C13 C14 C15 C17 -53.9(9) . . . . ?
C14 C9 C10 C11 -2.0(10) . . . . ?
C14 C9 C10 C18 178.1(6) . . . . ?
C18 C10 C11 C12 -178.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_240422160078
_database_code_depnum_ccdc_archive 'CCDC 2503059'
loop_
_audit_author_name
_audit_author_address
'Jin Zhang'
;Shaanxi University of Science and Technology
China
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H50 Au N2 S2, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C39 H52 Au Cl3 N2 O4 S2'
_chemical_formula_weight         980.26
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   15.8785(6)
_cell_length_b                   15.8206(5)
_cell_length_c                   17.8935(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.8900(10)
_cell_angle_gamma                90
_cell_volume                     4226.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      28.251
_cell_measurement_theta_min      2.671
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.349
_exptl_absorpt_coefficient_mu    3.809
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1172 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.7794.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            99514
_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         28.305
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9069
_reflns_number_total             10487
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         10487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.092
_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)+(0.0134P)²+13.6525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0703
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C33(H33), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B), C25(H25A,H25B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.39339(2) 0.65386(2) 0.65014(2) 0.02388(4) Uani 1 1 d . . . . .
S1 S 0.61194(6) 0.63868(7) 0.70855(6) 0.0354(2) Uani 1 1 d . . . . .
S2 S 0.26019(6) 0.79819(6) 0.54695(6) 0.02809(19) Uani 1 1 d . . . . .
N1 N 0.53588(19) 0.60488(18) 0.80502(17) 0.0230(6) Uani 1 1 d . . . . .
N2 N 0.20414(19) 0.65083(18) 0.52778(17) 0.0240(6) Uani 1 1 d . . . . .
C1 C 0.5154(2) 0.6258(2) 0.7284(2) 0.0258(7) Uani 1 1 d . . . . .
C2 C 0.6787(2) 0.6146(3) 0.8043(2) 0.0307(8) Uani 1 1 d . . . . .
C3 C 0.6266(2) 0.5970(2) 0.8484(2) 0.0261(7) Uani 1 1 d . . . . .
C4 C 0.6612(3) 0.5733(3) 0.9348(2) 0.0321(8) Uani 1 1 d . . . . .
H4A H 0.627238 0.524229 0.943995 0.039 Uiso 1 1 calc R U . . .
H4B H 0.652887 0.621126 0.967239 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7605(3) 0.5510(3) 0.9592(2) 0.0368(9) Uani 1 1 d . . . . .
H5A H 0.786803 0.549640 1.017938 0.044 Uiso 1 1 calc R U . . .
H5B H 0.766954 0.493940 0.939071 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8112(3) 0.6145(3) 0.9270(3) 0.0392(10) Uani 1 1 d . . . . .
H6A H 0.875959 0.601241 0.948151 0.047 Uiso 1 1 calc R U . . .
H6B H 0.802663 0.671845 0.945321 0.047 Uiso 1 1 calc R U . . .
C7 C 0.7791(3) 0.6132(3) 0.8359(3) 0.0442(11) Uani 1 1 d . . . . .
H7A H 0.802858 0.663073 0.816186 0.053 Uiso 1 1 calc R U . . .
H7B H 0.801290 0.561666 0.817357 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4674(2) 0.5940(2) 0.8411(2) 0.0239(7) Uani 1 1 d . . . . .
C9 C 0.4383(2) 0.6661(2) 0.8708(2) 0.0273(7) Uani 1 1 d . . . . .
C10 C 0.3735(3) 0.6539(3) 0.9061(2) 0.0335(8) Uani 1 1 d . . . . .
H10 H 0.352020 0.701055 0.927141 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3400(3) 0.5744(3) 0.9109(2) 0.0351(9) Uani 1 1 d . . . . .
H11 H 0.295528 0.567706 0.935018 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3701(3) 0.5047(3) 0.8813(2) 0.0326(8) Uani 1 1 d . . . . .
H12 H 0.346308 0.450475 0.885433 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4351(2) 0.5128(2) 0.8453(2) 0.0269(7) Uani 1 1 d . . . . .
C14 C 0.4651(3) 0.4367(2) 0.8095(3) 0.0348(9) Uani 1 1 d . . . . .
H14 H 0.520076 0.452776 0.797558 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3923(3) 0.4126(3) 0.7315(3) 0.0504(12) Uani 1 1 d . . . . .
H15A H 0.337692 0.396804 0.741978 0.076 Uiso 1 1 calc R U . . .
H15B H 0.412811 0.364709 0.707522 0.076 Uiso 1 1 calc R U . . .
H15C H 0.379772 0.460897 0.695062 0.076 Uiso 1 1 calc R U . . .
C16 C 0.4882(3) 0.3617(3) 0.8668(3) 0.0524(12) Uani 1 1 d . . . . .
H16A H 0.531350 0.379656 0.917916 0.079 Uiso 1 1 calc R U . . .
H16B H 0.514458 0.316410 0.844455 0.079 Uiso 1 1 calc R U . . .
H16C H 0.433677 0.341024 0.874669 0.079 Uiso 1 1 calc R U . . .
C17 C 0.4733(3) 0.7544(2) 0.8654(3) 0.0364(9) Uani 1 1 d . . . . .
H17 H 0.519341 0.749706 0.839001 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3988(3) 0.8115(3) 0.8144(3) 0.0472(11) Uani 1 1 d . . . . .
H18A H 0.353136 0.818052 0.839526 0.071 Uiso 1 1 calc R U . . .
H18B H 0.371672 0.786234 0.761647 0.071 Uiso 1 1 calc R U . . .
H18C H 0.423691 0.866986 0.809244 0.071 Uiso 1 1 calc R U . . .
C19 C 0.5188(4) 0.7925(3) 0.9480(3) 0.0590(14) Uani 1 1 d . . . . .
H19A H 0.542843 0.848366 0.942634 0.089 Uiso 1 1 calc R U . . .
H19B H 0.567662 0.755523 0.978965 0.089 Uiso 1 1 calc R U . . .
H19C H 0.474905 0.798164 0.975179 0.089 Uiso 1 1 calc R U . . .
C20 C 0.2771(2) 0.6938(2) 0.5715(2) 0.0252(7) Uani 1 1 d . . . . .
C21 C 0.1560(2) 0.7814(2) 0.4767(2) 0.0265(7) Uani 1 1 d . . . . .
C22 C 0.0964(3) 0.8478(3) 0.4256(2) 0.0355(9) Uani 1 1 d . . . . .
H22A H 0.131928 0.885622 0.403755 0.043 Uiso 1 1 calc R U . . .
H22B H 0.069692 0.882315 0.457983 0.043 Uiso 1 1 calc R U . . .
C23 C 0.0225(3) 0.8058(3) 0.3580(3) 0.0478(11) Uani 1 1 d . . . . .
H23A H -0.025051 0.847745 0.333294 0.057 Uiso 1 1 calc R U . . .
H23B H 0.047388 0.786978 0.316992 0.057 Uiso 1 1 calc R U . . .
C24 C -0.0178(3) 0.7311(3) 0.3853(3) 0.0523(13) Uani 1 1 d . . . . .
H24A H -0.067648 0.708468 0.339785 0.063 Uiso 1 1 calc R U . . .
H24B H -0.043054 0.750049 0.426097 0.063 Uiso 1 1 calc R U . . .
C25 C 0.0507(3) 0.6601(3) 0.4204(3) 0.0366(9) Uani 1 1 d . . . . .
H25A H 0.026678 0.620077 0.450656 0.044 Uiso 1 1 calc R U . . .
H25B H 0.062071 0.628641 0.377003 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1359(2) 0.6982(2) 0.4741(2) 0.0261(7) Uani 1 1 d . . . . .
C27 C 0.1966(2) 0.5601(2) 0.5388(2) 0.0263(7) Uani 1 1 d . . . . .
C28 C 0.1590(2) 0.5339(2) 0.5952(2) 0.0284(8) Uani 1 1 d . . . . .
C29 C 0.1575(3) 0.4475(2) 0.6084(2) 0.0339(9) Uani 1 1 d . . . . .
H29 H 0.134435 0.427236 0.647534 0.041 Uiso 1 1 calc R U . . .
C30 C 0.1888(3) 0.3904(3) 0.5655(3) 0.0395(10) Uani 1 1 d . . . . .
H30 H 0.186766 0.331603 0.575354 0.047 Uiso 1 1 calc R U . . .
C31 C 0.2231(3) 0.4183(2) 0.5086(3) 0.0366(9) Uani 1 1 d . . . . .
H31 H 0.243082 0.378237 0.478729 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2289(3) 0.5044(2) 0.4941(2) 0.0309(8) Uani 1 1 d . . . . .
C33 C 0.2696(3) 0.5338(3) 0.4333(2) 0.0394(10) Uani 1 1 d . . . . .
H33 H 0.263886 0.596705 0.428914 0.047 Uiso 1 1 calc R U . . .
C34 C 0.3689(3) 0.5115(3) 0.4602(3) 0.0474(11) Uani 1 1 d . . . . .
H34A H 0.399821 0.537403 0.512040 0.071 Uiso 1 1 calc R U . . .
H34B H 0.394669 0.532750 0.421246 0.071 Uiso 1 1 calc R U . . .
H34C H 0.375949 0.449951 0.464540 0.071 Uiso 1 1 calc R U . . .
C35 C 0.2206(4) 0.4959(4) 0.3514(3) 0.0568(13) Uani 1 1 d . . . . .
H35A H 0.227113 0.434265 0.354045 0.085 Uiso 1 1 calc R U . . .
H35B H 0.246381 0.518415 0.312907 0.085 Uiso 1 1 calc R U . . .
H35C H 0.156978 0.510725 0.334773 0.085 Uiso 1 1 calc R U . . .
C36 C 0.1236(3) 0.5955(3) 0.6424(2) 0.0339(8) Uani 1 1 d . . . . .
H36 H 0.123888 0.653310 0.619905 0.041 Uiso 1 1 calc R U . . .
C37 C 0.1851(3) 0.5967(3) 0.7294(3) 0.0495(11) Uani 1 1 d . . . . .
H37A H 0.185250 0.540723 0.752900 0.074 Uiso 1 1 calc R U . . .
H37B H 0.163416 0.638767 0.758660 0.074 Uiso 1 1 calc R U . . .
H37C H 0.246125 0.611279 0.732202 0.074 Uiso 1 1 calc R U . . .
C38 C 0.0274(3) 0.5747(4) 0.6366(3) 0.0566(13) Uani 1 1 d . . . . .
H38A H -0.010288 0.569914 0.580579 0.085 Uiso 1 1 calc R U . . .
H38B H 0.004264 0.619848 0.661799 0.085 Uiso 1 1 calc R U . . .
H38C H 0.026550 0.521053 0.663727 0.085 Uiso 1 1 calc R U . . .
Cl1 Cl 0.80257(8) 0.79170(8) 0.65554(8) 0.0512(3) Uani 1 1 d . . . . .
O1 O 0.8347(3) 0.8747(3) 0.6725(4) 0.1064(18) Uani 1 1 d . . . . .
O2 O 0.7753(5) 0.7722(6) 0.7200(4) 0.206(5) Uani 1 1 d . . . . .
O3 O 0.7253(4) 0.7872(4) 0.5906(3) 0.133(2) Uani 1 1 d . . . . .
O4 O 0.8689(4) 0.7396(4) 0.6582(6) 0.214(5) Uani 1 1 d . . . . .
Cl2 Cl 1.13883(14) 0.82571(12) 0.70528(14) 0.1011(6) Uani 1 1 d . . . . .
Cl3 Cl 1.02859(15) 0.95185(13) 0.60283(13) 0.1069(7) Uani 1 1 d . . . . .
C39 C 1.0324(5) 0.8640(5) 0.6603(6) 0.112(3) Uani 1 1 d . . . . .
H39A H 1.006420 0.878407 0.701800 0.134 Uiso 1 1 calc R U . . .
H39B H 0.994847 0.819084 0.626584 0.134 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 2.016(4) . ?
Au1 C20 2.006(3) . ?
S1 C1 1.699(4) . ?
S1 C2 1.724(4) . ?
S2 C20 1.706(4) . ?
S2 C21 1.724(4) . ?
N1 C1 1.339(4) . ?
N1 C3 1.390(4) . ?
N1 C8 1.451(4) . ?
N2 C20 1.341(4) . ?
N2 C26 1.396(4) . ?
N2 C27 1.459(4) . ?
C2 C3 1.352(5) . ?
C2 C7 1.500(5) . ?
C3 C4 1.501(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.528(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.518(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.533(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.401(5) . ?
C8 C13 1.395(5) . ?
C9 C10 1.391(5) . ?
C9 C17 1.518(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(5) . ?
C13 C14 1.514(5) . ?
C14 H14 1.0000 . ?
C14 C15 1.526(6) . ?
C14 C16 1.529(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.521(6) . ?
C17 C19 1.530(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.499(5) . ?
C21 C26 1.351(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.522(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.503(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.541(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.494(5) . ?
C27 C28 1.398(5) . ?
C27 C32 1.399(5) . ?
C28 C29 1.390(5) . ?
C28 C36 1.517(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(5) . ?
C32 C33 1.516(5) . ?
C33 H33 1.0000 . ?
C33 C34 1.524(6) . ?
C33 C35 1.528(6) . ?
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 H36 1.0000 . ?
C36 C37 1.530(6) . ?
C36 C38 1.532(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Cl1 O1 1.404(5) . ?
Cl1 O2 1.397(7) . ?
Cl1 O3 1.375(5) . ?
Cl1 O4 1.325(5) . ?
Cl2 C39 1.717(7) . ?
Cl3 C39 1.718(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?

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
C20 Au1 C1 174.01(14) . . ?
C1 S1 C2 93.37(17) . . ?
C20 S2 C21 93.77(17) . . ?
C1 N1 C3 116.0(3) . . ?
C1 N1 C8 121.8(3) . . ?
C3 N1 C8 122.1(3) . . ?
C20 N2 C26 116.3(3) . . ?
C20 N2 C27 121.0(3) . . ?
C26 N2 C27 122.7(3) . . ?
S1 C1 Au1 123.41(19) . . ?
N1 C1 Au1 127.4(3) . . ?
N1 C1 S1 108.8(3) . . ?
C3 C2 S1 109.5(3) . . ?
C3 C2 C7 124.1(3) . . ?
C7 C2 S1 126.4(3) . . ?
N1 C3 C4 123.0(3) . . ?
C2 C3 N1 112.3(3) . . ?
C2 C3 C4 124.7(3) . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C3 C4 C5 109.5(3) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 111.6(3) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C5 C6 C7 111.6(3) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C2 C7 C6 109.1(3) . . ?
C2 C7 H7A 109.9 . . ?
C2 C7 H7B 109.9 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 N1 117.8(3) . . ?
C13 C8 N1 118.6(3) . . ?
C13 C8 C9 123.6(3) . . ?
C8 C9 C17 123.3(3) . . ?
C10 C9 C8 116.7(3) . . ?
C10 C9 C17 119.9(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 116.9(3) . . ?
C8 C13 C14 122.3(3) . . ?
C12 C13 C14 120.7(3) . . ?
C13 C14 H14 108.2 . . ?
C13 C14 C15 109.6(3) . . ?
C13 C14 C16 111.9(4) . . ?
C15 C14 H14 108.2 . . ?
C15 C14 C16 110.7(4) . . ?
C16 C14 H14 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17 107.7 . . ?
C9 C17 C18 111.0(4) . . ?
C9 C17 C19 111.4(4) . . ?
C18 C17 H17 107.7 . . ?
C18 C17 C19 111.1(4) . . ?
C19 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S2 C20 Au1 120.80(19) . . ?
N2 C20 Au1 131.0(3) . . ?
N2 C20 S2 108.2(3) . . ?
C22 C21 S2 125.9(3) . . ?
C26 C21 S2 109.4(3) . . ?
C26 C21 C22 124.7(3) . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C21 C22 C23 109.5(3) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 C22 112.5(4) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.6(4) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 C24 109.1(3) . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
N2 C26 C25 123.2(3) . . ?
C21 C26 N2 112.3(3) . . ?
C21 C26 C25 124.5(3) . . ?
C28 C27 N2 117.6(3) . . ?
C28 C27 C32 123.7(3) . . ?
C32 C27 N2 118.7(3) . . ?
C27 C28 C36 122.8(3) . . ?
C29 C28 C27 116.8(4) . . ?
C29 C28 C36 120.4(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(4) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C33 123.1(3) . . ?
C31 C32 C27 116.7(4) . . ?
C31 C32 C33 120.3(4) . . ?
C32 C33 H33 108.2 . . ?
C32 C33 C34 110.5(3) . . ?
C32 C33 C35 111.4(4) . . ?
C34 C33 H33 108.2 . . ?
C34 C33 C35 110.2(4) . . ?
C35 C33 H33 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 H36 108.0 . . ?
C28 C36 C37 110.2(3) . . ?
C28 C36 C38 112.0(3) . . ?
C37 C36 H36 108.0 . . ?
C37 C36 C38 110.4(4) . . ?
C38 C36 H36 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 Cl1 O1 102.7(5) . . ?
O3 Cl1 O1 112.6(4) . . ?
O3 Cl1 O2 104.4(4) . . ?
O4 Cl1 O1 110.4(4) . . ?
O4 Cl1 O2 107.4(6) . . ?
O4 Cl1 O3 117.9(5) . . ?
Cl2 C39 Cl3 113.2(4) . . ?
Cl2 C39 H39A 108.9 . . ?
Cl2 C39 H39B 108.9 . . ?
Cl3 C39 H39A 108.9 . . ?
Cl3 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?

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
S1 C2 C3 N1 -1.2(4) . . . . ?
S1 C2 C3 C4 -180.0(3) . . . . ?
S1 C2 C7 C6 163.6(3) . . . . ?
S2 C21 C22 C23 165.7(3) . . . . ?
S2 C21 C26 N2 -0.2(4) . . . . ?
S2 C21 C26 C25 179.6(3) . . . . ?
N1 C3 C4 C5 167.5(3) . . . . ?
N1 C8 C9 C10 -179.1(3) . . . . ?
N1 C8 C9 C17 1.4(5) . . . . ?
N1 C8 C13 C12 179.2(3) . . . . ?
N1 C8 C13 C14 -3.5(5) . . . . ?
N2 C27 C28 C29 -176.1(3) . . . . ?
N2 C27 C28 C36 2.1(5) . . . . ?
N2 C27 C32 C31 177.9(3) . . . . ?
N2 C27 C32 C33 -1.4(6) . . . . ?
C1 S1 C2 C3 0.4(3) . . . . ?
C1 S1 C2 C7 -179.3(4) . . . . ?
C1 N1 C3 C2 1.7(5) . . . . ?
C1 N1 C3 C4 -179.5(3) . . . . ?
C1 N1 C8 C9 -85.8(4) . . . . ?
C1 N1 C8 C13 95.1(4) . . . . ?
C2 S1 C1 Au1 173.1(2) . . . . ?
C2 S1 C1 N1 0.5(3) . . . . ?
C2 C3 C4 C5 -13.9(5) . . . . ?
C3 N1 C1 Au1 -173.6(3) . . . . ?
C3 N1 C1 S1 -1.3(4) . . . . ?
C3 N1 C8 C9 92.0(4) . . . . ?
C3 N1 C8 C13 -87.1(4) . . . . ?
C3 C2 C7 C6 -16.1(6) . . . . ?
C3 C4 C5 C6 44.7(5) . . . . ?
C4 C5 C6 C7 -64.3(5) . . . . ?
C5 C6 C7 C2 46.9(5) . . . . ?
C7 C2 C3 N1 178.5(4) . . . . ?
C7 C2 C3 C4 -0.2(7) . . . . ?
C8 N1 C1 Au1 4.4(5) . . . . ?
C8 N1 C1 S1 176.6(3) . . . . ?
C8 N1 C3 C2 -176.2(3) . . . . ?
C8 N1 C3 C4 2.5(5) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C8 C9 C17 C18 116.5(4) . . . . ?
C8 C9 C17 C19 -119.1(4) . . . . ?
C8 C13 C14 C15 -103.0(4) . . . . ?
C8 C13 C14 C16 133.8(4) . . . . ?
C9 C8 C13 C12 0.1(5) . . . . ?
C9 C8 C13 C14 177.4(4) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C10 C9 C17 C18 -62.9(5) . . . . ?
C10 C9 C17 C19 61.4(5) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C11 C12 C13 C8 0.1(6) . . . . ?
C11 C12 C13 C14 -177.3(4) . . . . ?
C12 C13 C14 C15 74.2(5) . . . . ?
C12 C13 C14 C16 -49.0(5) . . . . ?
C13 C8 C9 C10 -0.1(5) . . . . ?
C13 C8 C9 C17 -179.5(4) . . . . ?
C17 C9 C10 C11 179.3(4) . . . . ?
C20 S2 C21 C22 -178.9(3) . . . . ?
C20 S2 C21 C26 0.8(3) . . . . ?
C20 N2 C26 C21 -0.7(5) . . . . ?
C20 N2 C26 C25 179.4(3) . . . . ?
C20 N2 C27 C28 89.0(4) . . . . ?
C20 N2 C27 C32 -89.5(4) . . . . ?
C21 S2 C20 Au1 176.3(2) . . . . ?
C21 S2 C20 N2 -1.2(3) . . . . ?
C21 C22 C23 C24 44.0(5) . . . . ?
C22 C21 C26 N2 179.5(3) . . . . ?
C22 C21 C26 C25 -0.7(6) . . . . ?
C22 C23 C24 C25 -62.1(6) . . . . ?
C23 C24 C25 C26 44.0(6) . . . . ?
C24 C25 C26 N2 165.9(4) . . . . ?
C24 C25 C26 C21 -13.9(6) . . . . ?
C26 N2 C20 Au1 -175.8(3) . . . . ?
C26 N2 C20 S2 1.3(4) . . . . ?
C26 N2 C27 C28 -88.7(4) . . . . ?
C26 N2 C27 C32 92.7(4) . . . . ?
C26 C21 C22 C23 -13.9(6) . . . . ?
C27 N2 C20 Au1 6.3(5) . . . . ?
C27 N2 C20 S2 -176.6(3) . . . . ?
C27 N2 C26 C21 177.1(3) . . . . ?
C27 N2 C26 C25 -2.8(5) . . . . ?
C27 C28 C29 C30 -2.2(6) . . . . ?
C27 C28 C36 C37 -109.4(4) . . . . ?
C27 C28 C36 C38 127.3(4) . . . . ?
C27 C32 C33 C34 113.7(4) . . . . ?
C27 C32 C33 C35 -123.4(4) . . . . ?
C28 C27 C32 C31 -0.6(6) . . . . ?
C28 C27 C32 C33 -179.9(4) . . . . ?
C28 C29 C30 C31 0.4(6) . . . . ?
C29 C28 C36 C37 68.8(5) . . . . ?
C29 C28 C36 C38 -54.5(5) . . . . ?
C29 C30 C31 C32 1.5(7) . . . . ?
C30 C31 C32 C27 -1.4(6) . . . . ?
C30 C31 C32 C33 177.9(4) . . . . ?
C31 C32 C33 C34 -65.6(5) . . . . ?
C31 C32 C33 C35 57.4(5) . . . . ?
C32 C27 C28 C29 2.4(6) . . . . ?
C32 C27 C28 C36 -179.4(4) . . . . ?
C36 C28 C29 C30 179.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
