# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_xr2024164_03_02_2saucl_2_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2405235'
loop_
_audit_author_name
_audit_author_address
'Jingli Zhang'
;RenMin University of China
China
;
_audit_update_record             
;
2025-05-14 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C29.80 H36.90 Au Cl N3 S0.95'
_chemical_formula_moiety         ?
_chemical_formula_weight         699.95
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1390(10)
_cell_length_b                   13.1189(13)
_cell_length_c                   13.2117(13)
_cell_angle_alpha                107.881(3)
_cell_angle_beta                 102.790(3)
_cell_angle_gamma                108.608(3)
_cell_volume                     1482.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3271
_cell_measurement_theta_min      2.3145
_cell_measurement_theta_max      24.6505
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.627
_shelx_estimated_absorpt_T_max   0.783
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            22690
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5368
_reflns_number_gt                4028
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_computing_data_collection       
'Bruker BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-4'
_computing_cell_refinement       'SAINT V8.41'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Mercury CSD, C. F. Macrae et al. 2008'
_computing_publication_material  
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_refine_special_details          
;During refinement, disorder was observed for the Au-Cl part and the five-membered ring,
which seem to switch between two positions. Although several Q peaks are present around the Au1-Cl, 
they do not form a reasonable geometric arrangement.The final refined structure appears to be a mixture of two molecular species; 
however, it is more likely that only one species exists in the crystal structure.
The difficulty in modeling the ring with extremely low occupancy contributes to 
this apparent complexity
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5368
_refine_ls_number_parameters     390
_refine_ls_number_restraints     425
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.82488(4) 0.55562(3) 0.73537(3) 0.02472(13) Uani 0.9489(14) 1 d . U P A
1
Cl1 Cl 0.6236(3) 0.3918(2) 0.7020(2) 0.0465(7) Uani 0.9489(14) 1 d . . P A 1
Au2 Au 0.8336(10) 0.8266(7) 0.6608(7) 0.027(2) Uani 0.0511(14) 1 d . U P A 3
Cl2 Cl 0.638(6) 0.854(4) 0.575(4) 0.026(8) Uani 0.0511(14) 1 d . U P A 3
N1 N 1.1425(8) 0.7254(6) 0.8132(5) 0.0190(14) Uani 1 1 d . U . . .
N2 N 1.2378(8) 0.8308(6) 0.8253(5) 0.0208(15) Uani 1 1 d . U . . .
N3 N 1.1485(7) 0.8730(6) 0.7809(5) 0.0194(14) Uani 1 1 d . U . . .
C1 C 0.9951(10) 0.6999(7) 0.7626(6) 0.0211(17) Uani 1 1 d . U . . .
H1A H 0.909938 0.631194 0.745737 0.025 Uiso 0.0511(14) 1 calc R U P A 1
C2 C 1.0008(9) 0.7988(7) 0.7419(6) 0.0179(16) Uani 1 1 d . U . . .
C3 C 0.8807(12) 0.8223(7) 0.6903(7) 0.025(3) Uani 0.9489(14) 1 d D U P A .
S1 S 0.7157(4) 0.7083(3) 0.5936(3) 0.0296(9) Uani 0.684(3) 1 d D U P A 1
C4 C 0.869(2) 0.9267(17) 0.7028(12) 0.031(3) Uani 0.684(3) 1 d D U P A 1
H4 H 0.948590 1.001135 0.752748 0.037 Uiso 0.684(3) 1 calc R U P A 1
C5 C 0.7322(17) 0.9155(15) 0.6361(11) 0.026(2) Uani 0.684(3) 1 d D U P A 1
H5 H 0.708784 0.980010 0.635886 0.031 Uiso 0.684(3) 1 calc R U P A 1
C6 C 0.6383(19) 0.8015(16) 0.5728(12) 0.028(3) Uani 0.684(3) 1 d D U P A 1
H6 H 0.540210 0.775866 0.522298 0.034 Uiso 0.684(3) 1 calc R U P A 1
S1A S 0.8890(14) 0.9607(9) 0.7186(8) 0.030(2) Uani 0.265(3) 1 d D U P A 2
C4A C 0.743(3) 0.741(2) 0.6119(17) 0.032(4) Uani 0.265(3) 1 d D U P A 2
H4A H 0.714924 0.658539 0.584893 0.039 Uiso 0.265(3) 1 calc R U P A 2
C5A C 0.646(2) 0.790(3) 0.5747(16) 0.028(4) Uani 0.265(3) 1 d D U P A 2
H5A H 0.547748 0.744584 0.520766 0.034 Uiso 0.265(3) 1 calc R U P A 2
C6A C 0.712(3) 0.908(3) 0.6258(17) 0.028(4) Uani 0.265(3) 1 d D U P A 2
H6A H 0.665096 0.957182 0.611681 0.033 Uiso 0.265(3) 1 calc R U P A 2
C7 C 1.2148(9) 0.9872(7) 0.7781(7) 0.0210(17) Uani 1 1 d . U . . .
C8 C 1.2566(10) 1.0880(7) 0.8764(7) 0.0255(18) Uani 1 1 d . U . . .
C9 C 1.3167(10) 1.1934(8) 0.8668(8) 0.035(2) Uani 1 1 d . U . . .
H9 H 1.349127 1.265101 0.931144 0.043 Uiso 1 1 calc R U . . .
C10 C 1.3311(11) 1.1978(8) 0.7662(8) 0.033(2) Uani 1 1 d . U . . .
H10 H 1.372100 1.272052 0.762530 0.039 Uiso 1 1 calc R U . . .
C11 C 1.2876(11) 1.0977(8) 0.6731(8) 0.034(2) Uani 1 1 d . U . . .
H11 H 1.297668 1.103123 0.604933 0.041 Uiso 1 1 calc R U . . .
C12 C 1.2291(9) 0.9886(7) 0.6746(7) 0.0238(18) Uani 1 1 d . U . . .
C13 C 1.2036(10) 0.6554(7) 0.8540(7) 0.0240(18) Uani 1 1 d . U . . .
C14 C 1.2217(10) 0.6643(7) 0.9644(7) 0.0250(18) Uani 1 1 d . U . . .
C15 C 1.2806(11) 0.5959(8) 1.0007(7) 0.032(2) Uani 1 1 d . U . . .
H15 H 1.293849 0.600453 1.075671 0.039 Uiso 1 1 calc R U . . .
C16 C 1.3212(11) 0.5197(8) 0.9279(8) 0.034(2) Uani 1 1 d . U . . .
H16 H 1.362714 0.472977 0.954092 0.041 Uiso 1 1 calc R U . . .
C17 C 1.3022(10) 0.5112(8) 0.8191(7) 0.033(2) Uani 1 1 d . U . . .
H17 H 1.331179 0.459049 0.770907 0.039 Uiso 1 1 calc R U . . .
C18 C 1.2406(10) 0.5783(7) 0.7784(7) 0.0257(18) Uani 1 1 d . U . . .
C19 C 1.2169(10) 0.5652(7) 0.6569(7) 0.030(2) Uani 1 1 d . U . . .
H19 H 1.174779 0.621677 0.644887 0.036 Uiso 1 1 calc R U . . .
C20 C 1.3616(12) 0.5947(10) 0.6316(8) 0.049(3) Uani 1 1 d . U . . .
H20A H 1.434588 0.673572 0.687113 0.074 Uiso 1 1 calc R U . . .
H20B H 1.341608 0.592762 0.554858 0.074 Uiso 1 1 calc R U . . .
H20C H 1.401247 0.536686 0.636772 0.074 Uiso 1 1 calc R U . . .
C21 C 1.1029(11) 0.4411(7) 0.5747(7) 0.036(2) Uani 1 1 d . U . . .
H21A H 1.139049 0.383566 0.587362 0.055 Uiso 1 1 calc R U . . .
H21B H 1.088059 0.433260 0.496300 0.055 Uiso 1 1 calc R U . . .
H21C H 1.008228 0.426793 0.587397 0.055 Uiso 1 1 calc R U . . .
C22 C 1.1810(11) 0.7512(9) 1.0451(7) 0.035(2) Uani 1 1 d . U . . .
H22 H 1.136434 0.789888 1.001709 0.042 Uiso 1 1 calc R U . . .
C23 C 1.3198(14) 0.8464(10) 1.1432(10) 0.072(4) Uani 1 1 d . U . . .
H23A H 1.368740 0.810151 1.184483 0.107 Uiso 1 1 calc R U . . .
H23B H 1.292355 0.900623 1.194831 0.107 Uiso 1 1 calc R U . . .
H23C H 1.387982 0.890036 1.113757 0.107 Uiso 1 1 calc R U . . .
C24 C 1.0674(15) 0.6893(12) 1.0875(11) 0.067(4) Uani 1 1 d . U . . .
H24A H 0.978514 0.628850 1.022636 0.100 Uiso 1 1 calc R U . . .
H24B H 1.040381 0.746580 1.135730 0.100 Uiso 1 1 calc R U . . .
H24C H 1.109421 0.652061 1.131864 0.100 Uiso 1 1 calc R U . . .
C25 C 1.2393(10) 1.0833(7) 0.9855(7) 0.029(2) Uani 1 1 d . U . . .
H25 H 1.178791 0.999201 0.968784 0.035 Uiso 1 1 calc R U . . .
C26 C 1.1590(15) 1.1537(10) 1.0307(9) 0.060(3) Uani 1 1 d . U . . .
H26A H 1.219403 1.237504 1.053454 0.089 Uiso 1 1 calc R U . . .
H26B H 1.141314 1.141075 1.096782 0.089 Uiso 1 1 calc R U . . .
H26C H 1.063513 1.128692 0.971559 0.089 Uiso 1 1 calc R U . . .
C27 C 1.3913(13) 1.1223(11) 1.0742(9) 0.059(3) Uani 1 1 d . U . . .
H27A H 1.437685 1.070203 1.045151 0.088 Uiso 1 1 calc R U . . .
H27B H 1.378611 1.118350 1.144504 0.088 Uiso 1 1 calc R U . . .
H27C H 1.454946 1.203474 1.089773 0.088 Uiso 1 1 calc R U . . .
C28 C 1.1796(10) 0.8761(8) 0.5703(7) 0.029(2) Uani 1 1 d . U . . .
H28 H 1.134487 0.807587 0.588784 0.035 Uiso 1 1 calc R U . . .
C29 C 1.3155(12) 0.8702(9) 0.5416(9) 0.050(3) Uani 1 1 d . U . . .
H29A H 1.365380 0.939792 0.528511 0.074 Uiso 1 1 calc R U . . .
H29B H 1.283936 0.798910 0.472817 0.074 Uiso 1 1 calc R U . . .
H29C H 1.384519 0.867981 0.605007 0.074 Uiso 1 1 calc R U . . .
C30 C 1.0624(11) 0.8686(9) 0.4691(7) 0.041(2) Uani 1 1 d . U . . .
H30A H 0.970837 0.860637 0.485556 0.061 Uiso 1 1 calc R U . . .
H30B H 1.041265 0.799977 0.401001 0.061 Uiso 1 1 calc R U . . .
H30C H 1.099987 0.940356 0.456115 0.061 Uiso 1 1 calc R U . . .


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 1.978(8) . ?
Au1 Cl1 2.280(3) . ?
Au2 C3 0.576(12) . ?
Au2 C2 1.996(12) . ?
Au2 Cl2 2.26(5) . ?
N1 N2 1.347(9) . ?
N1 C1 1.375(10) . ?
N1 C13 1.427(10) . ?
N2 N3 1.325(9) . ?
N3 C2 1.370(10) . ?
N3 C7 1.448(10) . ?
C1 C2 1.393(11) . ?
C1 H1A 0.9500 . ?
C2 C3 1.429(15) . ?
C3 C4 1.37(2) . ?
C3 C4A 1.38(3) . ?
C3 S1A 1.708(11) . ?
C3 S1 1.718(10) . ?
S1 C6 1.706(18) . ?
C4 C5 1.41(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.347(15) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
S1A C6A 1.71(2) . ?
C4A C5A 1.41(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.348(17) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7 C8 1.400(11) . ?
C7 C12 1.411(11) . ?
C8 C9 1.379(12) . ?
C8 C25 1.508(11) . ?
C9 C10 1.386(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.353(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(12) . ?
C11 H11 0.9500 . ?
C12 C28 1.517(11) . ?
C13 C14 1.392(11) . ?
C13 C18 1.396(11) . ?
C14 C15 1.367(11) . ?
C14 C22 1.535(11) . ?
C15 C16 1.394(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.516(11) . ?
C19 C21 1.525(12) . ?
C19 C20 1.533(13) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.507(13) . ?
C22 C23 1.515(15) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.493(12) . ?
C25 C27 1.529(14) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.527(12) . ?
C28 C30 1.533(12) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 178.2(3) . . ?
C3 Au2 C2 8.5(11) . . ?
C3 Au2 Cl2 169.2(19) . . ?
C2 Au2 Cl2 176.9(14) . . ?
N2 N1 C1 114.1(6) . . ?
N2 N1 C13 117.8(7) . . ?
C1 N1 C13 128.2(7) . . ?
N3 N2 N1 103.1(6) . . ?
N2 N3 C2 113.2(6) . . ?
N2 N3 C7 118.4(7) . . ?
C2 N3 C7 128.3(7) . . ?
N1 C1 C2 103.4(7) . . ?
N1 C1 Au1 125.2(6) . . ?
C2 C1 Au1 131.4(6) . . ?
N1 C1 H1A 128.3 . . ?
C2 C1 H1A 128.3 . . ?
Au1 C1 H1A 3.5 . . ?
N3 C2 C1 106.2(7) . . ?
N3 C2 C3 125.0(7) . . ?
C1 C2 C3 128.8(8) . . ?
N3 C2 Au2 125.1(6) . . ?
C1 C2 Au2 128.5(7) . . ?
C3 C2 Au2 3.4(4) . . ?
Au2 C3 C2 168.1(15) . . ?
C4 C3 C2 131.1(11) . . ?
C4A C3 C2 127.2(14) . . ?
C4A C3 S1A 109.0(13) . . ?
C2 C3 S1A 123.8(8) . . ?
C4 C3 S1 108.5(11) . . ?
C2 C3 S1 120.4(6) . . ?
C6 S1 C3 92.8(8) . . ?
C3 C4 C5 115.1(16) . . ?
C3 C4 H4 122.4 . . ?
C5 C4 H4 122.4 . . ?
C6 C5 C4 111.3(18) . . ?
C6 C5 H5 124.4 . . ?
C4 C5 H5 124.4 . . ?
C5 C6 S1 112.3(16) . . ?
C5 C6 H6 123.9 . . ?
S1 C6 H6 123.9 . . ?
C3 S1A C6A 92.6(11) . . ?
C3 C4A C5A 115.0(18) . . ?
C3 C4A H4A 122.5 . . ?
C5A C4A H4A 122.5 . . ?
C6A C5A C4A 111(2) . . ?
C6A C5A H5A 124.5 . . ?
C4A C5A H5A 124.5 . . ?
C5A C6A S1A 112(2) . . ?
C5A C6A H6A 123.8 . . ?
S1A C6A H6A 123.8 . . ?
C8 C7 C12 124.5(7) . . ?
C8 C7 N3 118.2(7) . . ?
C12 C7 N3 117.3(6) . . ?
C9 C8 C7 115.0(7) . . ?
C9 C8 C25 121.9(7) . . ?
C7 C8 C25 123.1(7) . . ?
C8 C9 C10 121.9(8) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 120.8(8) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 121.7(8) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 116.1(7) . . ?
C11 C12 C28 121.9(7) . . ?
C7 C12 C28 122.0(7) . . ?
C14 C13 C18 122.7(8) . . ?
C14 C13 N1 120.1(7) . . ?
C18 C13 N1 117.2(7) . . ?
C15 C14 C13 118.5(7) . . ?
C15 C14 C22 120.5(7) . . ?
C13 C14 C22 121.0(7) . . ?
C14 C15 C16 120.1(8) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 121.0(8) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.6(8) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 117.1(7) . . ?
C13 C18 C19 123.2(7) . . ?
C17 C18 C19 119.7(7) . . ?
C18 C19 C21 109.9(7) . . ?
C18 C19 C20 112.9(8) . . ?
C21 C19 C20 110.8(7) . . ?
C18 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 111.1(9) . . ?
C24 C22 C14 111.6(8) . . ?
C23 C22 C14 110.2(8) . . ?
C24 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C14 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C8 112.6(7) . . ?
C26 C25 C27 111.1(8) . . ?
C8 C25 C27 110.2(8) . . ?
C26 C25 H25 107.6 . . ?
C8 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C28 C29 109.0(8) . . ?
C12 C28 C30 111.5(7) . . ?
C29 C28 C30 111.2(7) . . ?
C12 C28 H28 108.3 . . ?
C29 C28 H28 108.3 . . ?
C30 C28 H28 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C1 N1 N2 N3 -0.2(7) . . . . ?
C13 N1 N2 N3 -179.6(6) . . . . ?
N1 N2 N3 C2 0.4(7) . . . . ?
N1 N2 N3 C7 -179.2(5) . . . . ?
N2 N1 C1 C2 -0.1(8) . . . . ?
C13 N1 C1 C2 179.3(6) . . . . ?
N2 N1 C1 Au1 -178.1(5) . . . . ?
C13 N1 C1 Au1 1.2(10) . . . . ?
N2 N3 C2 C1 -0.4(8) . . . . ?
C7 N3 C2 C1 179.1(6) . . . . ?
N2 N3 C2 C3 179.9(6) . . . . ?
C7 N3 C2 C3 -0.6(11) . . . . ?
N2 N3 C2 Au2 -175.9(5) . . . . ?
C7 N3 C2 Au2 3.6(10) . . . . ?
N1 C1 C2 N3 0.3(7) . . . . ?
Au1 C1 C2 N3 178.1(5) . . . . ?
N1 C1 C2 C3 179.9(7) . . . . ?
Au1 C1 C2 C3 -2.2(12) . . . . ?
N1 C1 C2 Au2 175.6(6) . . . . ?
Cl2 Au2 C3 C2 168(7) . . . . ?
N3 C2 C3 Au2 93(8) . . . . ?
C1 C2 C3 Au2 -87(8) . . . . ?
N3 C2 C3 C4 -27.4(10) . . . . ?
C1 C2 C3 C4 153.0(6) . . . . ?
N3 C2 C3 C4A 152.1(8) . . . . ?
C1 C2 C3 C4A -27.5(12) . . . . ?
N3 C2 C3 S1A -27.9(10) . . . . ?
C1 C2 C3 S1A 152.5(7) . . . . ?
N3 C2 C3 S1 152.1(6) . . . . ?
C1 C2 C3 S1 -27.5(10) . . . . ?
C4 C3 S1 C6 0.2(3) . . . . ?
C2 C3 S1 C6 -179.5(7) . . . . ?
C2 C3 C4 C5 179.3(8) . . . . ?
S1 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C4 C5 C6 S1 -0.1(8) . . . . ?
C3 S1 C6 C5 -0.1(6) . . . . ?
C4A C3 S1A C6A -0.6(6) . . . . ?
C2 C3 S1A C6A 179.4(8) . . . . ?
C2 C3 C4A C5A -179.5(9) . . . . ?
S1A C3 C4A C5A 0.5(9) . . . . ?
C3 C4A C5A C6A -0.1(11) . . . . ?
C4A C5A C6A S1A -0.3(11) . . . . ?
C3 S1A C6A C5A 0.5(8) . . . . ?
N2 N3 C7 C8 -82.4(9) . . . . ?
C2 N3 C7 C8 98.1(9) . . . . ?
N2 N3 C7 C12 99.2(8) . . . . ?
C2 N3 C7 C12 -80.2(9) . . . . ?
C12 C7 C8 C9 -0.8(13) . . . . ?
N3 C7 C8 C9 -179.0(8) . . . . ?
C12 C7 C8 C25 179.8(8) . . . . ?
N3 C7 C8 C25 1.6(12) . . . . ?
C7 C8 C9 C10 1.3(13) . . . . ?
C25 C8 C9 C10 -179.3(9) . . . . ?
C8 C9 C10 C11 -0.6(15) . . . . ?
C9 C10 C11 C12 -0.7(15) . . . . ?
C10 C11 C12 C7 1.1(13) . . . . ?
C10 C11 C12 C28 179.8(9) . . . . ?
C8 C7 C12 C11 -0.4(13) . . . . ?
N3 C7 C12 C11 177.8(7) . . . . ?
C8 C7 C12 C28 -179.0(8) . . . . ?
N3 C7 C12 C28 -0.8(12) . . . . ?
N2 N1 C13 C14 92.1(9) . . . . ?
C1 N1 C13 C14 -87.2(10) . . . . ?
N2 N1 C13 C18 -89.0(9) . . . . ?
C1 N1 C13 C18 91.7(9) . . . . ?
C18 C13 C14 C15 1.2(13) . . . . ?
N1 C13 C14 C15 180.0(8) . . . . ?
C18 C13 C14 C22 179.4(8) . . . . ?
N1 C13 C14 C22 -1.8(12) . . . . ?
C13 C14 C15 C16 0.1(13) . . . . ?
C22 C14 C15 C16 -178.1(8) . . . . ?
C14 C15 C16 C17 -0.4(14) . . . . ?
C15 C16 C17 C18 -0.4(14) . . . . ?
C14 C13 C18 C17 -2.0(13) . . . . ?
N1 C13 C18 C17 179.2(8) . . . . ?
C14 C13 C18 C19 178.0(8) . . . . ?
N1 C13 C18 C19 -0.8(12) . . . . ?
C16 C17 C18 C13 1.6(13) . . . . ?
C16 C17 C18 C19 -178.5(8) . . . . ?
C13 C18 C19 C21 -115.6(9) . . . . ?
C17 C18 C19 C21 64.5(11) . . . . ?
C13 C18 C19 C20 120.3(9) . . . . ?
C17 C18 C19 C20 -59.7(11) . . . . ?
C15 C14 C22 C24 -59.3(12) . . . . ?
C13 C14 C22 C24 122.5(10) . . . . ?
C15 C14 C22 C23 64.5(12) . . . . ?
C13 C14 C22 C23 -113.7(10) . . . . ?
C9 C8 C25 C26 52.4(12) . . . . ?
C7 C8 C25 C26 -128.2(10) . . . . ?
C9 C8 C25 C27 -72.2(11) . . . . ?
C7 C8 C25 C27 107.1(10) . . . . ?
C11 C12 C28 C29 66.2(11) . . . . ?
C7 C12 C28 C29 -115.3(9) . . . . ?
C11 C12 C28 C30 -57.0(11) . . . . ?
C7 C12 C28 C30 121.6(9) . . . . ?

####################################################################### 
# 
# 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_exp_8068
_database_code_depnum_ccdc_archive 'CCDC 2405236'
loop_
_audit_author_name
_audit_author_address
'Jingli Zhang'
;RenMin University of China
China
;
_audit_update_record             
;
2025-03-04 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C34 H39 Au Cl N3 S'
_chemical_formula_moiety         ?
_chemical_formula_weight         754.16
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_audit_creation_date             
;
'Wed Jun 29 12:19:50 2022'
;
_cell_oxdiff_length_a            10.5521(4)
_cell_oxdiff_length_b            11.9537(5)
_cell_oxdiff_length_c            14.4742(6)
_cell_oxdiff_angle_alpha         93.583(3)
_cell_oxdiff_angle_beta          107.583(4)
_cell_oxdiff_angle_gamma         111.135(4)
_cell_oxdiff_volume              1592.91(11)
_cell_oxdiff_measurement_reflns_used 6355
_space_group_IT_number           2
_diffrn_orient_matrix_UB_11      -0.0016349000
_diffrn_orient_matrix_UB_12      -0.0379981000
_diffrn_orient_matrix_UB_13      -0.0403684000
_diffrn_orient_matrix_UB_21      -0.0420449000
_diffrn_orient_matrix_UB_22      -0.0523560000
_diffrn_orient_matrix_UB_23      0.0143277000
_diffrn_orient_matrix_UB_31      -0.0643595000
_diffrn_orient_matrix_UB_32      0.0042756000
_diffrn_orient_matrix_UB_33      -0.0301613000
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5521(4)
_cell_length_b                   11.9537(5)
_cell_length_c                   14.4742(6)
_cell_angle_alpha                93.583(3)
_cell_angle_beta                 107.583(4)
_cell_angle_gamma                111.135(4)
_cell_volume                     1592.90(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    117(2)
_cell_measurement_reflns_used    6355
_cell_measurement_theta_min      3.0690
_cell_measurement_theta_max      25.5720
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    4.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.263
_shelx_estimated_absorpt_T_max   0.433
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      117(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   83.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   78.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   37.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
  3 omega    2.00   83.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   26.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -99.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
  5 omega   14.00   55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -99.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
  6 omega  -11.00   63.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000 -109.0000   80.5615 74

#__ type_ start__ end____ width___ exp.time_
  7 omega  -51.00   83.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852    0.0000 -150.0000 134

#__ type_ start__ end____ width___ exp.time_
  8 omega  -29.00   55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000  -96.0000 -176.5392 84
;
_diffrn_reflns_number            20578
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_theta_min         2.926
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6232
_reflns_number_gt                5473
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;  CrysAlisPro, Agilent
Technologies,  Version
1.171.37.35 (release
13-08-2014 CrysAlis171 .NET)
(compiled Aug 13
2014,18:06:01)
;
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6232
_refine_ls_number_parameters     412
_refine_ls_number_restraints     293
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.00821(2) 0.32210(2) 0.20092(2) 0.02318(7) Uani 1 1 d . . . . .
Cl1 Cl -0.21105(13) 0.19704(12) 0.20290(10) 0.0372(3) Uani 1 1 d . . . . .
C3 C 0.2816(4) 0.6358(4) 0.3128(3) 0.0229(10) Uani 1 1 d D U . . .
S1 S 0.3785(3) 0.7956(2) 0.32833(18) 0.0254(7) Uani 0.580(4) 1 d D U P A 1
C4 C 0.2081(11) 0.6110(9) 0.3658(8) 0.033(2) Uani 0.580(4) 1 d D U P A 1
H4 H 0.153021 0.528690 0.366968 0.040 Uiso 0.580(4) 1 calc R U P A 1
C6 C 0.2084(14) 0.7129(7) 0.4273(9) 0.027(2) Uani 0.580(4) 1 d DG U P A 1
C5 C 0.2967(14) 0.8213(10) 0.4093(9) 0.0215(18) Uani 0.580(4) 1 d DG U P A 1
C31 C 0.3165(12) 0.9329(7) 0.4591(8) 0.030(2) Uani 0.580(4) 1 d DG U P A 1
H31 H 0.376907 1.006967 0.446826 0.036 Uiso 0.580(4) 1 calc R U P A 1
C32 C 0.2479(11) 0.9362(6) 0.5269(7) 0.031(2) Uani 0.580(4) 1 d DG U P A 1
H32 H 0.261442 1.012520 0.560906 0.037 Uiso 0.580(4) 1 calc R U P A 1
C33 C 0.1596(11) 0.8279(7) 0.5448(7) 0.031(2) Uani 0.580(4) 1 d DG U P A 1
H33 H 0.112682 0.830131 0.591152 0.037 Uiso 0.580(4) 1 calc R U P A 1
C34 C 0.1398(13) 0.7162(6) 0.4950(8) 0.030(2) Uani 0.580(4) 1 d DG U P A 1
H34 H 0.079386 0.642189 0.507318 0.036 Uiso 0.580(4) 1 calc R U P A 1
S1A S 0.1572(4) 0.5680(3) 0.3755(3) 0.0259(10) Uani 0.420(4) 1 d D U P A 2
C4A C 0.3292(14) 0.7445(10) 0.3320(10) 0.0254(7) Uani 0.420(4) 1 d D U P A 2
H4A H 0.394194 0.792290 0.302579 0.031 Uiso 0.420(4) 1 calc R U P A 2
C6A C 0.286(2) 0.8030(12) 0.4016(12) 0.027(2) Uani 0.420(4) 1 d DG U P A 2
C5A C 0.197(2) 0.7118(9) 0.4362(13) 0.023(2) Uani 0.420(4) 1 d DG U P A 2
C31A C 0.1500(18) 0.7428(8) 0.5099(11) 0.032(3) Uani 0.420(4) 1 d DG U P A 2
H31A H 0.089364 0.680499 0.533608 0.038 Uiso 0.420(4) 1 calc R U P A 2
C32A C 0.1914(15) 0.8650(10) 0.5490(10) 0.029(3) Uani 0.420(4) 1 d DG U P A 2
H32A H 0.158988 0.886217 0.599405 0.035 Uiso 0.420(4) 1 calc R U P A 2
C33A C 0.2801(15) 0.9562(8) 0.5144(11) 0.024(3) Uani 0.420(4) 1 d DG U P A 2
H33A H 0.308405 1.039740 0.541130 0.029 Uiso 0.420(4) 1 calc R U P A 2
C34A C 0.3275(17) 0.9252(11) 0.4407(11) 0.031(3) Uani 0.420(4) 1 d DG U P A 2
H34A H 0.388199 0.987546 0.417058 0.037 Uiso 0.420(4) 1 calc R U P A 2
N1 N 0.2741(4) 0.3924(3) 0.1485(3) 0.0191(9) Uani 1 1 d . . . . .
N2 N 0.4033(4) 0.4762(3) 0.1572(3) 0.0201(9) Uani 1 1 d . . . . .
N3 N 0.4154(4) 0.5724(3) 0.2172(3) 0.0203(9) Uani 1 1 d . . . . .
C1 C 0.2014(5) 0.4280(4) 0.1992(3) 0.0205(11) Uani 1 1 d . . . . .
C2 C 0.2964(5) 0.5482(4) 0.2449(3) 0.0207(11) Uani 1 1 d . . . . .
C7 C 0.5498(5) 0.6790(4) 0.2472(3) 0.0221(11) Uani 1 1 d . . . . .
C8 C 0.6583(5) 0.6823(5) 0.3337(4) 0.0281(12) Uani 1 1 d . . . . .
C9 C 0.7886(5) 0.7852(5) 0.3612(4) 0.0335(13) Uani 1 1 d . . . . .
H9 H 0.866579 0.792540 0.418633 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8059(5) 0.8758(5) 0.3069(4) 0.0345(14) Uani 1 1 d . . . . .
H10 H 0.895784 0.944764 0.327470 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6955(5) 0.8690(4) 0.2227(4) 0.0285(12) Uani 1 1 d . . . . .
H11 H 0.709394 0.933637 0.186856 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5640(5) 0.7676(4) 0.1905(4) 0.0250(11) Uani 1 1 d . . . . .
C13 C 0.2261(4) 0.2752(4) 0.0853(3) 0.0189(10) Uani 1 1 d . . . . .
C14 C 0.2555(4) 0.1832(4) 0.1292(3) 0.0233(11) Uani 1 1 d . . . . .
C15 C 0.2150(5) 0.0731(4) 0.0671(4) 0.0276(12) Uani 1 1 d . . . . .
H15 H 0.234119 0.008032 0.094089 0.033 Uiso 1 1 calc R U . . .
C16 C 0.1471(5) 0.0576(4) -0.0336(4) 0.0301(13) Uani 1 1 d . . . . .
H16 H 0.120458 -0.017859 -0.075240 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1178(5) 0.1508(4) -0.0738(4) 0.0266(12) Uani 1 1 d . . . . .
H17 H 0.069746 0.138088 -0.143010 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1571(4) 0.2629(4) -0.0154(3) 0.0234(11) Uani 1 1 d . . . . .
C19 C 0.1217(5) 0.3642(4) -0.0594(3) 0.0267(12) Uani 1 1 d . . . . .
H19 H 0.181768 0.441706 -0.009447 0.032 Uiso 1 1 calc R U . . .
C20 C 0.1565(6) 0.3838(5) -0.1531(4) 0.0440(15) Uani 1 1 d . . . . .
H20A H 0.089810 0.313438 -0.206330 0.066 Uiso 1 1 calc R U . . .
H20B H 0.256417 0.392588 -0.141323 0.066 Uiso 1 1 calc R U . . .
H20C H 0.145798 0.458028 -0.172184 0.066 Uiso 1 1 calc R U . . .
C21 C -0.0388(5) 0.3389(6) -0.0787(4) 0.0465(16) Uani 1 1 d . . . . .
H21A H -0.100471 0.265668 -0.130199 0.070 Uiso 1 1 calc R U . . .
H21B H -0.058283 0.408994 -0.100415 0.070 Uiso 1 1 calc R U . . .
H21C H -0.059727 0.326103 -0.017775 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3232(5) 0.1958(4) 0.2408(4) 0.0280(12) Uani 1 1 d . . . . .
H22 H 0.351987 0.282560 0.271668 0.034 Uiso 1 1 calc R U . . .
C23 C 0.2111(5) 0.1155(5) 0.2803(4) 0.0396(14) Uani 1 1 d . . . . .
H23A H 0.185257 0.029358 0.254692 0.059 Uiso 1 1 calc R U . . .
H23B H 0.124377 0.133606 0.258955 0.059 Uiso 1 1 calc R U . . .
H23C H 0.251355 0.131689 0.352573 0.059 Uiso 1 1 calc R U . . .
C24 C 0.4596(5) 0.1694(5) 0.2700(4) 0.0432(15) Uani 1 1 d . . . . .
H24A H 0.433991 0.083342 0.244439 0.065 Uiso 1 1 calc R U . . .
H24B H 0.503751 0.186412 0.342206 0.065 Uiso 1 1 calc R U . . .
H24C H 0.528597 0.221500 0.242305 0.065 Uiso 1 1 calc R U . . .
C25 C 0.6388(5) 0.5818(5) 0.3921(4) 0.0325(13) Uani 1 1 d . . . . .
H25 H 0.533577 0.526348 0.366639 0.039 Uiso 1 1 calc R U . . .
C26 C 0.6799(6) 0.6316(6) 0.5021(4) 0.0499(16) Uani 1 1 d . . . . .
H26A H 0.659208 0.563362 0.537098 0.075 Uiso 1 1 calc R U . . .
H26B H 0.623196 0.678727 0.509474 0.075 Uiso 1 1 calc R U . . .
H26C H 0.783422 0.684590 0.529865 0.075 Uiso 1 1 calc R U . . .
C27 C 0.7218(6) 0.5066(5) 0.3764(4) 0.0466(16) Uani 1 1 d . . . . .
H27A H 0.825579 0.558882 0.399152 0.070 Uiso 1 1 calc R U . . .
H27B H 0.688174 0.471727 0.305939 0.070 Uiso 1 1 calc R U . . .
H27C H 0.705546 0.440416 0.413809 0.070 Uiso 1 1 calc R U . . .
C28 C 0.4423(5) 0.7533(4) 0.0947(4) 0.0271(12) Uani 1 1 d . . . . .
H28 H 0.348931 0.696532 0.099448 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4292(6) 0.8750(5) 0.0782(4) 0.0481(16) Uani 1 1 d . . . . .
H29A H 0.421822 0.913635 0.137019 0.072 Uiso 1 1 calc R U . . .
H29B H 0.342422 0.859763 0.021032 0.072 Uiso 1 1 calc R U . . .
H29C H 0.515189 0.929336 0.066107 0.072 Uiso 1 1 calc R U . . .
C30 C 0.4639(5) 0.6958(5) 0.0071(4) 0.0365(14) Uani 1 1 d . . . . .
H30A H 0.555437 0.749371 0.001287 0.055 Uiso 1 1 calc R U . . .
H30B H 0.383476 0.684668 -0.053416 0.055 Uiso 1 1 calc R U . . .
H30C H 0.466690 0.616237 0.017028 0.055 Uiso 1 1 calc R U . . .


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 1.983(5) . ?
Au1 Cl1 2.2672(12) . ?
C3 C4A 1.191(10) . ?
C3 C4 1.225(10) . ?
C3 C2 1.472(6) . ?
C3 S1 1.773(4) . ?
C3 S1A 1.802(5) . ?
S1 C5 1.723(6) . ?
C4 C6 1.461(10) . ?
C4 H4 0.9500 . ?
C6 C5 1.3900 . ?
C6 C34 1.3900 . ?
C5 C31 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
S1A C5A 1.723(7) . ?
C4A C6A 1.459(11) . ?
C4A H4A 0.9500 . ?
C6A C5A 1.3900 . ?
C6A C34A 1.3900 . ?
C5A C31A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
N1 N2 1.332(5) . ?
N1 C1 1.358(5) . ?
N1 C13 1.451(5) . ?
N2 N3 1.340(5) . ?
N3 C2 1.371(6) . ?
N3 C7 1.442(5) . ?
C1 C2 1.396(6) . ?
C7 C12 1.374(7) . ?
C7 C8 1.405(6) . ?
C8 C9 1.397(7) . ?
C8 C25 1.502(7) . ?
C9 C10 1.369(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(6) . ?
C11 H11 0.9500 . ?
C12 C28 1.528(6) . ?
C13 C14 1.386(6) . ?
C13 C18 1.390(6) . ?
C14 C15 1.392(6) . ?
C14 C22 1.528(6) . ?
C15 C16 1.382(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.513(6) . ?
C19 C20 1.519(7) . ?
C19 C21 1.540(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.518(7) . ?
C22 C24 1.525(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.513(7) . ?
C25 C26 1.534(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.521(6) . ?
C28 C29 1.536(7) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 178.58(13) . . ?
C4A C3 C2 133.4(7) . . ?
C4 C3 C2 126.6(6) . . ?
C4 C3 S1 112.0(6) . . ?
C2 C3 S1 121.3(3) . . ?
C4A C3 S1A 111.5(6) . . ?
C2 C3 S1A 115.0(3) . . ?
C5 S1 C3 90.0(4) . . ?
C3 C4 C6 117.5(9) . . ?
C3 C4 H4 121.2 . . ?
C6 C4 H4 121.2 . . ?
C5 C6 C34 120.0 . . ?
C5 C6 C4 108.2(8) . . ?
C34 C6 C4 131.8(8) . . ?
C31 C5 C6 120.0 . . ?
C31 C5 S1 127.8(6) . . ?
C6 C5 S1 112.1(6) . . ?
C5 C31 C32 120.0 . . ?
C5 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C6 120.0 . . ?
C33 C34 H34 120.0 . . ?
C6 C34 H34 120.0 . . ?
C5A S1A C3 89.3(5) . . ?
C3 C4A C6A 118.8(10) . . ?
C3 C4A H4A 120.6 . . ?
C6A C4A H4A 120.6 . . ?
C5A C6A C34A 120.0 . . ?
C5A C6A C4A 108.0(10) . . ?
C34A C6A C4A 131.8(9) . . ?
C6A C5A C31A 120.0 . . ?
C6A C5A S1A 111.9(8) . . ?
C31A C5A S1A 128.1(8) . . ?
C32A C31A C5A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C5A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C6A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C6A C34A H34A 120.0 . . ?
N2 N1 C1 115.6(3) . . ?
N2 N1 C13 116.9(4) . . ?
C1 N1 C13 127.5(4) . . ?
N1 N2 N3 102.9(3) . . ?
N2 N3 C2 112.1(4) . . ?
N2 N3 C7 117.3(4) . . ?
C2 N3 C7 130.4(4) . . ?
N1 C1 C2 102.8(4) . . ?
N1 C1 Au1 124.4(3) . . ?
C2 C1 Au1 132.8(3) . . ?
N3 C2 C1 106.6(4) . . ?
N3 C2 C3 124.0(4) . . ?
C1 C2 C3 129.3(4) . . ?
C12 C7 C8 125.0(4) . . ?
C12 C7 N3 119.1(4) . . ?
C8 C7 N3 115.8(4) . . ?
C9 C8 C7 115.3(5) . . ?
C9 C8 C25 121.6(4) . . ?
C7 C8 C25 123.1(4) . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 121.4(5) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 117.0(4) . . ?
C7 C12 C28 121.3(4) . . ?
C11 C12 C28 121.7(5) . . ?
C14 C13 C18 124.2(4) . . ?
C14 C13 N1 117.7(4) . . ?
C18 C13 N1 118.1(4) . . ?
C13 C14 C15 117.0(4) . . ?
C13 C14 C22 123.3(4) . . ?
C15 C14 C22 119.6(4) . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 116.4(4) . . ?
C17 C18 C19 121.3(4) . . ?
C13 C18 C19 122.3(4) . . ?
C18 C19 C20 113.4(4) . . ?
C18 C19 C21 110.0(4) . . ?
C20 C19 C21 110.4(4) . . ?
C18 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 111.6(4) . . ?
C23 C22 C14 109.9(4) . . ?
C24 C22 C14 112.8(4) . . ?
C23 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C14 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C25 C27 110.9(5) . . ?
C8 C25 C26 111.6(4) . . ?
C27 C25 C26 111.8(4) . . ?
C8 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C12 110.3(4) . . ?
C30 C28 C29 110.4(4) . . ?
C12 C28 C29 112.5(4) . . ?
C30 C28 H28 107.8 . . ?
C12 C28 H28 107.8 . . ?
C29 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C4 C3 S1 C5 -3.4(8) . . . . ?
C2 C3 S1 C5 178.3(6) . . . . ?
C2 C3 C4 C6 -179.6(8) . . . . ?
S1 C3 C4 C6 2.2(13) . . . . ?
C3 C4 C6 C5 0.6(13) . . . . ?
C3 C4 C6 C34 -179.1(9) . . . . ?
C34 C6 C5 C31 0.0 . . . . ?
C4 C6 C5 C31 -179.7(11) . . . . ?
C34 C6 C5 S1 176.5(10) . . . . ?
C4 C6 C5 S1 -3.2(9) . . . . ?
C3 S1 C5 C31 179.9(8) . . . . ?
C3 S1 C5 C6 3.7(6) . . . . ?
C6 C5 C31 C32 0.0 . . . . ?
S1 C5 C31 C32 -175.9(12) . . . . ?
C5 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C6 0.0 . . . . ?
C5 C6 C34 C33 0.0 . . . . ?
C4 C6 C34 C33 179.6(14) . . . . ?
C4A C3 S1A C5A -4.7(11) . . . . ?
C2 C3 S1A C5A 178.9(8) . . . . ?
C2 C3 C4A C6A 177.3(11) . . . . ?
S1A C3 C4A C6A 1.8(17) . . . . ?
C3 C4A C6A C5A 3.0(18) . . . . ?
C3 C4A C6A C34A 177.0(12) . . . . ?
C34A C6A C5A C31A 0.0 . . . . ?
C4A C6A C5A C31A 174.9(16) . . . . ?
C34A C6A C5A S1A 178.7(14) . . . . ?
C4A C6A C5A S1A -6.4(12) . . . . ?
C3 S1A C5A C6A 6.3(8) . . . . ?
C3 S1A C5A C31A -175.1(12) . . . . ?
C6A C5A C31A C32A 0.0 . . . . ?
S1A C5A C31A C32A -178.5(16) . . . . ?
C5A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C6A 0.0 . . . . ?
C5A C6A C34A C33A 0.0 . . . . ?
C4A C6A C34A C33A -173(2) . . . . ?
C1 N1 N2 N3 -0.1(5) . . . . ?
C13 N1 N2 N3 179.0(3) . . . . ?
N1 N2 N3 C2 0.0(5) . . . . ?
N1 N2 N3 C7 176.3(4) . . . . ?
N2 N1 C1 C2 0.0(5) . . . . ?
C13 N1 C1 C2 -178.9(4) . . . . ?
N2 N1 C1 Au1 -179.4(3) . . . . ?
C13 N1 C1 Au1 1.6(6) . . . . ?
N2 N3 C2 C1 0.0(5) . . . . ?
C7 N3 C2 C1 -175.7(4) . . . . ?
N2 N3 C2 C3 178.2(4) . . . . ?
C7 N3 C2 C3 2.6(7) . . . . ?
N1 C1 C2 N3 0.0(5) . . . . ?
Au1 C1 C2 N3 179.4(3) . . . . ?
N1 C1 C2 C3 -178.1(4) . . . . ?
Au1 C1 C2 C3 1.2(7) . . . . ?
C4A C3 C2 N3 28.4(12) . . . . ?
C4 C3 C2 N3 -153.3(8) . . . . ?
S1 C3 C2 N3 24.7(6) . . . . ?
S1A C3 C2 N3 -156.2(4) . . . . ?
C4A C3 C2 C1 -153.8(11) . . . . ?
C4 C3 C2 C1 24.5(10) . . . . ?
S1 C3 C2 C1 -157.5(4) . . . . ?
S1A C3 C2 C1 21.6(6) . . . . ?
N2 N3 C7 C12 89.8(5) . . . . ?
C2 N3 C7 C12 -94.7(6) . . . . ?
N2 N3 C7 C8 -89.5(5) . . . . ?
C2 N3 C7 C8 86.0(6) . . . . ?
C12 C7 C8 C9 0.0(7) . . . . ?
N3 C7 C8 C9 179.2(4) . . . . ?
C12 C7 C8 C25 -178.6(5) . . . . ?
N3 C7 C8 C25 0.6(7) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
C25 C8 C9 C10 179.3(5) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
C8 C7 C12 C11 -1.1(7) . . . . ?
N3 C7 C12 C11 179.7(4) . . . . ?
C8 C7 C12 C28 177.1(4) . . . . ?
N3 C7 C12 C28 -2.1(7) . . . . ?
C10 C11 C12 C7 1.7(7) . . . . ?
C10 C11 C12 C28 -176.6(4) . . . . ?
N2 N1 C13 C14 93.4(5) . . . . ?
C1 N1 C13 C14 -87.6(5) . . . . ?
N2 N1 C13 C18 -85.0(5) . . . . ?
C1 N1 C13 C18 94.0(6) . . . . ?
C18 C13 C14 C15 1.2(7) . . . . ?
N1 C13 C14 C15 -177.0(4) . . . . ?
C18 C13 C14 C22 -176.2(4) . . . . ?
N1 C13 C14 C22 5.6(6) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C22 C14 C15 C16 176.8(4) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C15 C16 C17 C18 1.0(7) . . . . ?
C16 C17 C18 C13 -0.5(7) . . . . ?
C16 C17 C18 C19 -178.6(4) . . . . ?
C14 C13 C18 C17 -0.7(7) . . . . ?
N1 C13 C18 C17 177.6(4) . . . . ?
C14 C13 C18 C19 177.4(4) . . . . ?
N1 C13 C18 C19 -4.3(7) . . . . ?
C17 C18 C19 C20 -45.9(6) . . . . ?
C13 C18 C19 C20 136.1(5) . . . . ?
C17 C18 C19 C21 78.2(6) . . . . ?
C13 C18 C19 C21 -99.8(5) . . . . ?
C13 C14 C22 C23 109.3(5) . . . . ?
C15 C14 C22 C23 -68.0(5) . . . . ?
C13 C14 C22 C24 -125.4(5) . . . . ?
C15 C14 C22 C24 57.2(6) . . . . ?
C9 C8 C25 C27 -73.1(6) . . . . ?
C7 C8 C25 C27 105.4(5) . . . . ?
C9 C8 C25 C26 52.3(6) . . . . ?
C7 C8 C25 C26 -129.2(5) . . . . ?
C7 C12 C28 C30 -92.8(5) . . . . ?
C11 C12 C28 C30 85.3(5) . . . . ?
C7 C12 C28 C29 143.5(5) . . . . ?
C11 C12 C28 C29 -38.4(6) . . . . ?

####################################################################### 
# 
# 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_exp_8011
_database_code_depnum_ccdc_archive 'CCDC 2405254'
loop_
_audit_author_name
_audit_author_address
'Jingli Zhang'
;RenMin University of China
China
;
_audit_update_record             
;
2024-12-08 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H42 Au N3 S'
_chemical_formula_sum            'C38 H42 Au N3 S'
_chemical_formula_weight         769.77
_chemical_absolute_configuration ?
_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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.6980(4)
_cell_length_b                   16.9130(4)
_cell_length_c                   17.0560(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3374.51(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4098
_cell_measurement_temperature    116.45(10)
_cell_measurement_theta_max      27.5000
_cell_measurement_theta_min      3.2010
_shelx_estimated_absorpt_T_max   0.427
_shelx_estimated_absorpt_T_min   0.330
_exptl_absorpt_coefficient_mu    4.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15661
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.956
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      116.45(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -54.00   11.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -77.0000   90.0000 65

#__ type_ start__ end____ width___ exp.time_
  2 omega   43.00   82.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852    0.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega  -41.00   25.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852    0.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega   40.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  178.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega   10.00   36.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   19.0000 -180.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_UB_11      -0.0535665000
_diffrn_orient_matrix_UB_12      -0.0092668000
_diffrn_orient_matrix_UB_13      0.0171153000
_diffrn_orient_matrix_UB_21      0.0245912000
_diffrn_orient_matrix_UB_22      -0.0336558000
_diffrn_orient_matrix_UB_23      0.0182461000
_diffrn_orient_matrix_UB_31      0.0141203000
_diffrn_orient_matrix_UB_32      0.0232707000
_diffrn_orient_matrix_UB_33      0.0332224000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                5740
_reflns_number_total             6489
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 
;
 Flack x determined using 2066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6489
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.016
_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)+(0.0173P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0691
_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. Restrained distances
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C4A-C3 \\sim C4-C3 \\sim C5-C6 \\sim C6A-C5A
 with sigma of 0.02
 S1A-C3 \\sim S1A-C6A \\sim S1-C3 \\sim S1-C6
 with sigma of 0.02
3. Rigid bond restraints
 S1, S1A, C3, C4, C4A, C5, C5A, C6, C6A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
S1 \\sim S1A \\sim C3 \\sim C4 \\sim C4A \\sim C5 \\sim C5A \\sim C6 \\sim C6A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
5. Others
 Sof(S1)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=1-FVAR(1)
 Sof(S1A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C25(H25), C28(H28)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A), C9(H9), C10(H10),
 C11(H11), C15(H15), C16(H16), C17(H17), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38)
6.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.50661(3) 0.11116(2) 0.23908(2) 0.02449(10) Uani 1 1 d . . . . .
S1 S 0.4408(6) -0.0742(4) 0.2625(7) 0.0268(16) Uani 0.431(8) 1 d D U P A 2
S1A S 0.2066(5) -0.1195(4) 0.3054(5) 0.0354(14) Uani 0.569(8) 1 d D U P A 1
N1 N 0.3160(6) 0.1591(4) 0.3510(4) 0.0207(17) Uani 1 1 d . . . . .
N2 N 0.2222(7) 0.1376(4) 0.3898(4) 0.0210(18) Uani 1 1 d . . . . .
N3 N 0.2122(6) 0.0608(4) 0.3742(4) 0.0187(16) Uani 1 1 d . . . . .
C1 C 0.3675(7) 0.0991(5) 0.3101(4) 0.021(2) Uani 1 1 d . . . . .
C2 C 0.2980(7) 0.0349(5) 0.3260(4) 0.0180(19) Uani 1 1 d . . . . .
C3 C 0.3122(7) -0.0499(5) 0.2997(4) 0.0199(15) Uani 1 1 d D U . . .
C4 C 0.238(2) -0.1066(17) 0.304(2) 0.030(3) Uani 0.431(8) 1 d D U P A 2
H4 H 0.165520 -0.100561 0.324949 0.036 Uiso 0.431(8) 1 calc R U P A 2
C4A C 0.4071(17) -0.0794(14) 0.2714(18) 0.027(3) Uani 0.569(8) 1 d D U P A 1
H4A H 0.472441 -0.048765 0.264805 0.032 Uiso 0.569(8) 1 calc R U P A 1
C5 C 0.280(3) -0.181(2) 0.272(4) 0.033(3) Uani 0.431(8) 1 d D U P A 2
H5 H 0.239998 -0.227721 0.267409 0.040 Uiso 0.431(8) 1 calc R U P A 2
C5A C 0.404(3) -0.1633(15) 0.251(3) 0.030(3) Uani 0.569(8) 1 d D U P A 1
H5A H 0.462810 -0.193141 0.228784 0.036 Uiso 0.569(8) 1 calc R U P A 1
C6 C 0.388(3) -0.1677(18) 0.251(4) 0.030(3) Uani 0.431(8) 1 d D U P A 2
H6 H 0.433178 -0.208047 0.230524 0.036 Uiso 0.431(8) 1 calc R U P A 2
C6A C 0.300(2) -0.1880(16) 0.270(3) 0.031(3) Uani 0.569(8) 1 d D U P A 1
H6A H 0.278954 -0.240769 0.265041 0.038 Uiso 0.569(8) 1 calc R U P A 1
C7 C 0.1130(8) 0.0203(5) 0.4030(5) 0.020(2) Uani 1 1 d . . . . .
C8 C 0.1217(8) -0.0242(5) 0.4720(5) 0.026(2) Uani 1 1 d . . . . .
C9 C 0.0254(9) -0.0645(5) 0.4953(5) 0.035(3) Uani 1 1 d . . . . .
H9 H 0.028294 -0.094758 0.540816 0.042 Uiso 1 1 calc R U . . .
C10 C -0.0740(9) -0.0615(6) 0.4539(6) 0.037(3) Uani 1 1 d . . . . .
H10 H -0.137120 -0.090294 0.470784 0.044 Uiso 1 1 calc R U . . .
C11 C -0.0817(9) -0.0155(6) 0.3862(6) 0.037(3) Uani 1 1 d . . . . .
H11 H -0.150345 -0.013196 0.358731 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0130(9) 0.0275(5) 0.3592(5) 0.030(2) Uani 1 1 d . . . . .
C13 C 0.3490(8) 0.2416(5) 0.3605(5) 0.027(2) Uani 1 1 d . . . . .
C14 C 0.4228(9) 0.2607(6) 0.4208(5) 0.040(3) Uani 1 1 d . . . . .
C15 C 0.4401(10) 0.3411(6) 0.4342(5) 0.045(3) Uani 1 1 d . . . . .
H15 H 0.487638 0.357397 0.474814 0.054 Uiso 1 1 calc R U . . .
C16 C 0.3872(10) 0.3964(6) 0.3876(6) 0.050(3) Uani 1 1 d . . . . .
H16 H 0.398696 0.449846 0.397721 0.060 Uiso 1 1 calc R U . . .
C17 C 0.3169(10) 0.3743(6) 0.3256(6) 0.041(3) Uani 1 1 d . . . . .
H17 H 0.282776 0.413056 0.294839 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2971(9) 0.2959(6) 0.3093(6) 0.035(3) Uani 1 1 d . . . . .
C19 C 0.2261(8) 0.2718(5) 0.2394(6) 0.037(2) Uani 1 1 d . . . . .
H19 H 0.220270 0.214035 0.240641 0.044 Uiso 1 1 calc R U . . .
C20 C 0.2877(9) 0.2933(6) 0.1637(5) 0.041(3) Uani 1 1 d . . . . .
H20A H 0.300364 0.349385 0.162031 0.062 Uiso 1 1 calc R U . . .
H20B H 0.241789 0.277827 0.119616 0.062 Uiso 1 1 calc R U . . .
H20C H 0.359832 0.266321 0.161608 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1047(9) 0.3038(6) 0.2396(6) 0.058(3) Uani 1 1 d . . . . .
H21A H 0.065715 0.285719 0.285789 0.088 Uiso 1 1 calc R U . . .
H21B H 0.065063 0.285222 0.193878 0.088 Uiso 1 1 calc R U . . .
H21C H 0.106645 0.360498 0.239296 0.088 Uiso 1 1 calc R U . . .
C22 C 0.4848(12) 0.1984(6) 0.4698(5) 0.053(3) Uani 1 1 d . . . . .
H22 H 0.449608 0.147208 0.457657 0.064 Uiso 1 1 calc R U . . .
C23 C 0.6097(11) 0.1929(7) 0.4463(7) 0.072(4) Uani 1 1 d . . . . .
H23A H 0.644986 0.243898 0.451834 0.108 Uiso 1 1 calc R U . . .
H23B H 0.615207 0.175993 0.392700 0.108 Uiso 1 1 calc R U . . .
H23C H 0.648023 0.155523 0.479473 0.108 Uiso 1 1 calc R U . . .
C24 C 0.4715(12) 0.2117(7) 0.5577(5) 0.074(5) Uani 1 1 d . . . . .
H24A H 0.507551 0.260567 0.572036 0.111 Uiso 1 1 calc R U . . .
H24B H 0.506780 0.168900 0.585640 0.111 Uiso 1 1 calc R U . . .
H24C H 0.391715 0.213975 0.570738 0.111 Uiso 1 1 calc R U . . .
C25 C 0.2322(8) -0.0250(5) 0.5194(5) 0.030(2) Uani 1 1 d . . . . .
H25 H 0.296095 -0.022446 0.482290 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2453(9) -0.1012(7) 0.5670(5) 0.047(3) Uani 1 1 d . . . . .
H26A H 0.187052 -0.103263 0.606677 0.071 Uiso 1 1 calc R U . . .
H26B H 0.319201 -0.102139 0.591444 0.071 Uiso 1 1 calc R U . . .
H26C H 0.237687 -0.146051 0.532909 0.071 Uiso 1 1 calc R U . . .
C27 C 0.2394(9) 0.0482(6) 0.5727(6) 0.047(3) Uani 1 1 d . . . . .
H27A H 0.230538 0.095136 0.541660 0.071 Uiso 1 1 calc R U . . .
H27B H 0.312337 0.049221 0.598471 0.071 Uiso 1 1 calc R U . . .
H27C H 0.179725 0.045912 0.611309 0.071 Uiso 1 1 calc R U . . .
C28 C 0.0044(10) 0.0759(5) 0.2852(5) 0.051(3) Uani 1 1 d . . . . .
H28 H 0.074145 0.107778 0.280954 0.061 Uiso 1 1 calc R U . . .
C29 C -0.0039(14) 0.0248(6) 0.2123(5) 0.072(4) Uani 1 1 d . . . . .
H29A H 0.054149 -0.015325 0.213958 0.108 Uiso 1 1 calc R U . . .
H29B H 0.006766 0.057021 0.166573 0.108 Uiso 1 1 calc R U . . .
H29C H -0.077849 0.000250 0.210288 0.108 Uiso 1 1 calc R U . . .
C30 C -0.0965(14) 0.1323(7) 0.2886(8) 0.096(5) Uani 1 1 d . . . . .
H30A H -0.166357 0.102870 0.283769 0.144 Uiso 1 1 calc R U . . .
H30B H -0.091077 0.169690 0.246461 0.144 Uiso 1 1 calc R U . . .
H30C H -0.095968 0.159901 0.337799 0.144 Uiso 1 1 calc R U . . .
C31 C 0.6414(8) 0.1181(6) 0.1664(5) 0.027(2) Uani 1 1 d . . . . .
C32 C 0.7190(8) 0.1218(6) 0.1210(5) 0.028(2) Uani 1 1 d . . . . .
C33 C 0.8169(8) 0.1274(6) 0.0690(5) 0.031(3) Uani 1 1 d . . . . .
C34 C 0.8756(8) 0.1986(6) 0.0574(5) 0.035(2) Uani 1 1 d . . . . .
H34 H 0.851664 0.243528 0.084172 0.043 Uiso 1 1 calc R U . . .
C35 C 0.9668(8) 0.2039(6) 0.0082(5) 0.039(3) Uani 1 1 d . . . . .
H35 H 1.005003 0.251696 0.001898 0.046 Uiso 1 1 calc R U . . .
C36 C 1.0026(11) 0.1364(6) -0.0331(5) 0.043(3) Uani 1 1 d . . . . .
H36 H 1.063989 0.139614 -0.067620 0.052 Uiso 1 1 calc R U . . .
C37 C 0.9469(8) 0.0654(6) -0.0224(5) 0.036(2) Uani 1 1 d . . . . .
H37 H 0.971244 0.020521 -0.049046 0.044 Uiso 1 1 calc R U . . .
C38 C 0.8558(8) 0.0611(6) 0.0275(5) 0.035(2) Uani 1 1 d . . . . .
H38 H 0.818691 0.012947 0.034100 0.042 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 2.038(8) . ?
Au1 C31 2.009(8) . ?
S1 C3 1.684(9) . ?
S1 C6 1.71(2) . ?
S1A C3 1.710(9) . ?
S1A C6A 1.701(17) . ?
N1 N2 1.331(9) . ?
N1 C1 1.371(10) . ?
N1 C13 1.458(10) . ?
N2 N3 1.332(9) . ?
N3 C2 1.369(10) . ?
N3 C7 1.434(11) . ?
C1 C2 1.384(11) . ?
C2 C3 1.511(11) . ?
C3 C4 1.29(2) . ?
C3 C4A 1.309(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.45(3) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.46(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.329(19) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.332(16) . ?
C6 H6 0.9300 . ?
C6A H6A 0.9300 . ?
C7 C8 1.401(11) . ?
C7 C12 1.393(12) . ?
C8 C9 1.375(12) . ?
C8 C25 1.525(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.362(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.403(13) . ?
C12 C28 1.508(11) . ?
C13 C14 1.381(12) . ?
C13 C18 1.405(13) . ?
C14 C15 1.393(12) . ?
C14 C22 1.528(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(12) . ?
C18 C19 1.511(13) . ?
C19 H19 0.9800 . ?
C19 C20 1.523(12) . ?
C19 C21 1.519(12) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C23 1.519(17) . ?
C22 C24 1.524(12) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.531(13) . ?
C25 C27 1.539(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.519(13) . ?
C28 C30 1.518(16) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.195(11) . ?
C32 C33 1.452(12) . ?
C33 C34 1.401(13) . ?
C33 C38 1.402(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.360(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.405(12) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.364(12) . ?
C38 H38 0.9300 . ?

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
C31 Au1 C1 177.2(3) . . ?
C3 S1 C6 87.0(14) . . ?
C6A S1A C3 89.1(11) . . ?
N2 N1 C1 114.5(7) . . ?
N2 N1 C13 115.1(7) . . ?
C1 N1 C13 130.4(7) . . ?
N1 N2 N3 103.8(7) . . ?
N2 N3 C2 111.6(7) . . ?
N2 N3 C7 118.0(7) . . ?
C2 N3 C7 130.2(7) . . ?
N1 C1 Au1 125.4(6) . . ?
N1 C1 C2 102.8(7) . . ?
C2 C1 Au1 131.7(6) . . ?
N3 C2 C1 107.3(7) . . ?
N3 C2 C3 124.2(7) . . ?
C1 C2 C3 128.4(8) . . ?
C2 C3 S1 116.3(6) . . ?
C2 C3 S1A 123.8(6) . . ?
C4 C3 S1 115.8(15) . . ?
C4 C3 C2 127.9(16) . . ?
C4A C3 S1A 111.8(12) . . ?
C4A C3 C2 124.3(13) . . ?
C3 C4 H4 123.4 . . ?
C3 C4 C5 113(3) . . ?
C5 C4 H4 123.4 . . ?
C3 C4A H4A 122.0 . . ?
C3 C4A C5A 116(2) . . ?
C5A C4A H4A 122.0 . . ?
C4 C5 H5 126.8 . . ?
C6 C5 C4 106(4) . . ?
C6 C5 H5 126.8 . . ?
C4A C5A H5A 127.3 . . ?
C6A C5A C4A 105(3) . . ?
C6A C5A H5A 127.3 . . ?
S1 C6 H6 121.2 . . ?
C5 C6 S1 118(3) . . ?
C5 C6 H6 121.2 . . ?
S1A C6A H6A 121.2 . . ?
C5A C6A S1A 118(3) . . ?
C5A C6A H6A 121.2 . . ?
C8 C7 N3 119.1(8) . . ?
C12 C7 N3 117.0(8) . . ?
C12 C7 C8 123.9(9) . . ?
C7 C8 C25 120.7(8) . . ?
C9 C8 C7 116.8(9) . . ?
C9 C8 C25 122.5(8) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.1(9) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(9) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(9) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 116.3(8) . . ?
C7 C12 C28 123.5(9) . . ?
C11 C12 C28 120.2(9) . . ?
C14 C13 N1 118.3(8) . . ?
C14 C13 C18 125.4(9) . . ?
C18 C13 N1 116.3(8) . . ?
C13 C14 C15 116.2(10) . . ?
C13 C14 C22 122.8(8) . . ?
C15 C14 C22 121.0(9) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(10) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.5(10) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(10) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C19 123.5(8) . . ?
C17 C18 C13 115.6(10) . . ?
C17 C18 C19 120.8(9) . . ?
C18 C19 H19 106.8 . . ?
C18 C19 C20 110.2(8) . . ?
C18 C19 C21 114.6(8) . . ?
C20 C19 H19 106.8 . . ?
C21 C19 H19 106.8 . . ?
C21 C19 C20 111.1(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22 107.2 . . ?
C23 C22 C14 110.7(9) . . ?
C23 C22 H22 107.2 . . ?
C23 C22 C24 111.5(10) . . ?
C24 C22 C14 112.8(10) . . ?
C24 C22 H22 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C25 H25 107.7 . . ?
C8 C25 C26 111.9(8) . . ?
C8 C25 C27 110.6(8) . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 111.0(7) . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C28 H28 107.8 . . ?
C12 C28 C29 112.3(7) . . ?
C12 C28 C30 111.2(10) . . ?
C29 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C30 C28 C29 109.8(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Au1 177.7(8) . . ?
C31 C32 C33 177.2(10) . . ?
C34 C33 C32 122.0(9) . . ?
C34 C33 C38 117.2(8) . . ?
C38 C33 C32 120.8(9) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 121.9(9) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.3(10) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(9) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 119.9(10) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 119.1 . . ?
C37 C38 C33 121.7(10) . . ?
C37 C38 H38 119.1 . . ?

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 C2 N3 -176.2(6) . . . . ?
Au1 C1 C2 C3 6.1(13) . . . . ?
S1 C3 C4 C5 -2(5) . . . . ?
S1A C3 C4A C5A 0(4) . . . . ?
N1 N2 N3 C2 -0.4(9) . . . . ?
N1 N2 N3 C7 -175.3(6) . . . . ?
N1 C1 C2 N3 -0.1(8) . . . . ?
N1 C1 C2 C3 -177.8(7) . . . . ?
N1 C13 C14 C15 -171.8(8) . . . . ?
N1 C13 C14 C22 9.4(14) . . . . ?
N1 C13 C18 C17 171.5(8) . . . . ?
N1 C13 C18 C19 -9.9(13) . . . . ?
N2 N1 C1 Au1 176.2(6) . . . . ?
N2 N1 C1 C2 -0.2(9) . . . . ?
N2 N1 C13 C14 90.5(10) . . . . ?
N2 N1 C13 C18 -86.0(10) . . . . ?
N2 N3 C2 C1 0.3(9) . . . . ?
N2 N3 C2 C3 178.1(7) . . . . ?
N2 N3 C7 C8 -99.1(9) . . . . ?
N2 N3 C7 C12 81.5(9) . . . . ?
N3 C2 C3 S1 -163.4(8) . . . . ?
N3 C2 C3 S1A 17.0(11) . . . . ?
N3 C2 C3 C4 15(3) . . . . ?
N3 C2 C3 C4A -161.5(19) . . . . ?
N3 C7 C8 C9 -177.4(7) . . . . ?
N3 C7 C8 C25 4.4(12) . . . . ?
N3 C7 C12 C11 177.2(7) . . . . ?
N3 C7 C12 C28 -1.0(12) . . . . ?
C1 N1 N2 N3 0.4(9) . . . . ?
C1 N1 C13 C14 -87.5(11) . . . . ?
C1 N1 C13 C18 96.0(11) . . . . ?
C1 C2 C3 S1 14.0(12) . . . . ?
C1 C2 C3 S1A -165.7(8) . . . . ?
C1 C2 C3 C4 -168(3) . . . . ?
C1 C2 C3 C4A 16(2) . . . . ?
C2 N3 C7 C8 87.1(10) . . . . ?
C2 N3 C7 C12 -92.4(10) . . . . ?
C2 C3 C4 C5 179(3) . . . . ?
C2 C3 C4A C5A 179(3) . . . . ?
C3 S1 C6 C5 1(5) . . . . ?
C3 S1A C6A C5A -3(4) . . . . ?
C3 C4 C5 C6 3(6) . . . . ?
C3 C4A C5A C6A -2(6) . . . . ?
C4 C5 C6 S1 -2(7) . . . . ?
C4A C5A C6A S1A 3(5) . . . . ?
C6 S1 C3 C2 179(3) . . . . ?
C6 S1 C3 C4 1(4) . . . . ?
C6A S1A C3 C2 -177.2(17) . . . . ?
C6A S1A C3 C4A 1(2) . . . . ?
C7 N3 C2 C1 174.4(7) . . . . ?
C7 N3 C2 C3 -7.7(13) . . . . ?
C7 C8 C9 C10 -0.2(14) . . . . ?
C7 C8 C25 C26 -153.7(8) . . . . ?
C7 C8 C25 C27 82.0(10) . . . . ?
C7 C12 C28 C29 107.6(11) . . . . ?
C7 C12 C28 C30 -128.9(10) . . . . ?
C8 C7 C12 C11 -2.3(13) . . . . ?
C8 C7 C12 C28 179.6(8) . . . . ?
C8 C9 C10 C11 -1.2(15) . . . . ?
C9 C8 C25 C26 28.2(12) . . . . ?
C9 C8 C25 C27 -96.1(10) . . . . ?
C9 C10 C11 C12 0.9(15) . . . . ?
C10 C11 C12 C7 0.7(13) . . . . ?
C10 C11 C12 C28 179.0(9) . . . . ?
C11 C12 C28 C29 -70.4(14) . . . . ?
C11 C12 C28 C30 53.1(12) . . . . ?
C12 C7 C8 C9 2.0(13) . . . . ?
C12 C7 C8 C25 -176.2(8) . . . . ?
C13 N1 N2 N3 -178.0(7) . . . . ?
C13 N1 C1 Au1 -5.7(12) . . . . ?
C13 N1 C1 C2 177.8(8) . . . . ?
C13 C14 C15 C16 -1.4(14) . . . . ?
C13 C14 C22 C23 104.7(11) . . . . ?
C13 C14 C22 C24 -129.6(10) . . . . ?
C13 C18 C19 C20 -111.6(10) . . . . ?
C13 C18 C19 C21 122.3(10) . . . . ?
C14 C13 C18 C17 -4.7(15) . . . . ?
C14 C13 C18 C19 173.9(9) . . . . ?
C14 C15 C16 C17 -0.9(15) . . . . ?
C15 C14 C22 C23 -74.1(12) . . . . ?
C15 C14 C22 C24 51.7(14) . . . . ?
C15 C16 C17 C18 0.6(16) . . . . ?
C16 C17 C18 C13 2.1(15) . . . . ?
C16 C17 C18 C19 -176.6(9) . . . . ?
C17 C18 C19 C20 67.0(11) . . . . ?
C17 C18 C19 C21 -59.2(12) . . . . ?
C18 C13 C14 C15 4.4(15) . . . . ?
C18 C13 C14 C22 -174.4(9) . . . . ?
C22 C14 C15 C16 177.4(9) . . . . ?
C25 C8 C9 C10 178.0(8) . . . . ?
C32 C33 C34 C35 -179.5(9) . . . . ?
C32 C33 C38 C37 179.2(9) . . . . ?
C33 C34 C35 C36 0.7(14) . . . . ?
C34 C33 C38 C37 -0.2(14) . . . . ?
C34 C35 C36 C37 -1.2(14) . . . . ?
C35 C36 C37 C38 1.0(14) . . . . ?
C36 C37 C38 C33 -0.2(14) . . . . ?
C38 C33 C34 C35 0.0(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_pbca
_database_code_depnum_ccdc_archive 'CCDC 2405250'
loop_
_audit_author_name
_audit_author_address
'Jingli Zhang'
;RenMin University of China
China
;
_audit_update_record             
;
2025-05-14 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C29.47 H36.73 Au I N3 S0.87'
_chemical_formula_moiety         ?
_chemical_formula_weight         784.60
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.1203(6)
_cell_length_b                   15.6207(5)
_cell_length_c                   21.3516(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6043.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7975
_cell_measurement_theta_min      2.2475
_cell_measurement_theta_max      27.8025
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_F_000             3043
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    5.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.448
_shelx_estimated_absorpt_T_max   0.534
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            62792
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_theta_min         1.908
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7501
_reflns_number_gt                5595
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       
'Bruker BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-4'
_computing_cell_refinement       'SAINT V8.41'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Mercury CSD, C. F. Macrae et al. 2008'
_computing_publication_material  
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_refine_special_details          
;During refinement, disorder was observed for the Au-I part and the five-membered ring,
which seem to switch between two positions. Although several Q peaks are present around the Au1-I1, 
they do not form a reasonable geometric arrangement.The final refined structure appears to be a mixture of two molecular species; 
however, it is more likely that only one species exists in the crystal structure.
The difficulty in modeling the ring with extremely low occupancy contributes to 
this apparent complexity
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+55.7115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7501
_refine_ls_number_parameters     390
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.437
_refine_diff_density_min         -2.207
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.15856(2) 0.44642(2) 0.41766(2) 0.02185(9) Uani 0.8667(13) 1 d . . P A
1
I1 I 0.05190(3) 0.48507(5) 0.34693(3) 0.03983(17) Uani 0.8667(13) 1 d . . P A 1
Au1A Au 0.17823(17) 0.34862(19) 0.58931(13) 0.0326(9) Uani 0.1333(13) 1 d . . P
A 3
I1A I 0.0789(4) 0.2987(5) 0.6606(3) 0.080(2) Uani 0.1333(13) 1 d . . P A 3
N1 N 0.3170(3) 0.4263(4) 0.4482(3) 0.0219(12) Uani 1 1 d . . . . .
N2 N 0.3692(3) 0.4015(4) 0.4870(3) 0.0220(11) Uani 1 1 d . . . . .
N3 N 0.3310(3) 0.3738(4) 0.5369(3) 0.0218(11) Uani 1 1 d . . . . .
C1 C 0.2470(4) 0.4160(4) 0.4700(3) 0.0215(13) Uani 1 1 d . . . . .
H1X H 0.201994 0.429466 0.449449 0.026 Uiso 0.1333(13) 1 calc R U P A 2
C2 C 0.2564(4) 0.3819(4) 0.5285(3) 0.0216(13) Uani 1 1 d . . . . .
C3 C 0.2020(5) 0.3542(5) 0.5746(4) 0.026(2) Uani 0.8667(13) 1 d D U P A .
C4 C 0.2067(10) 0.3069(7) 0.6285(7) 0.033(3) Uani 0.618(3) 1 d D U P A 1
H4 H 0.252725 0.286009 0.643256 0.039 Uiso 0.618(3) 1 calc R U P A 1
C5 C 0.1429(7) 0.2910(7) 0.6602(7) 0.032(2) Uani 0.618(3) 1 d D U P A 1
H5 H 0.138716 0.259243 0.697969 0.039 Uiso 0.618(3) 1 calc R U P A 1
C6 C 0.0865(9) 0.3280(7) 0.6288(6) 0.032(2) Uani 0.618(3) 1 d D U P A 1
H6 H 0.036762 0.324806 0.642612 0.039 Uiso 0.618(3) 1 calc R U P A 1
S1 S 0.11214(18) 0.3807(2) 0.56254(16) 0.0352(8) Uani 0.618(3) 1 d D U P A 1
C4A C 0.1274(13) 0.3695(9) 0.5723(10) 0.032(3) Uani 0.248(3) 1 d D U P A 2
H4A H 0.106088 0.401825 0.539226 0.038 Uiso 0.248(3) 1 calc R U P A 2
C5A C 0.0850(13) 0.3366(10) 0.6193(10) 0.033(3) Uani 0.248(3) 1 d D U P A 2
H5A H 0.033055 0.342479 0.623211 0.040 Uiso 0.248(3) 1 calc R U P A 2
C6A C 0.1296(11) 0.2941(11) 0.6594(11) 0.031(3) Uani 0.248(3) 1 d D U P A 2
H6A H 0.111669 0.265868 0.695759 0.038 Uiso 0.248(3) 1 calc R U P A 2
S1A S 0.2203(6) 0.2951(5) 0.6394(4) 0.034(2) Uani 0.248(3) 1 d D U P A 2
C7 C 0.3730(4) 0.3429(5) 0.5898(3) 0.0242(14) Uani 1 1 d . . . . .
C8 C 0.3919(4) 0.2568(5) 0.5911(3) 0.0255(14) Uani 1 1 d . . . . .
C9 C 0.4349(4) 0.2291(5) 0.6417(3) 0.0326(17) Uani 1 1 d . . . . .
H9 H 0.450728 0.171255 0.643855 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4543(4) 0.2861(6) 0.6886(3) 0.0351(18) Uani 1 1 d . . . . .
H10 H 0.482370 0.266192 0.723246 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4335(4) 0.3722(6) 0.6862(3) 0.0334(17) Uani 1 1 d . . . . .
H11 H 0.447687 0.410033 0.718838 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3922(4) 0.4024(5) 0.6362(3) 0.0289(16) Uani 1 1 d . . . . .
C13 C 0.3390(4) 0.4635(5) 0.3883(3) 0.0261(15) Uani 1 1 d . . . . .
C14 C 0.3385(4) 0.4085(5) 0.3363(3) 0.0286(15) Uani 1 1 d . . . . .
C15 C 0.3600(5) 0.4446(6) 0.2792(4) 0.0390(19) Uani 1 1 d . . . . .
H15 H 0.361719 0.410156 0.242592 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3789(5) 0.5312(6) 0.2760(4) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.394280 0.554846 0.237170 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3757(4) 0.5827(5) 0.3282(4) 0.0352(18) Uani 1 1 d . . . . .
H17 H 0.387099 0.641790 0.324507 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3556(4) 0.5493(5) 0.3871(4) 0.0293(16) Uani 1 1 d . . . . .
C19 C 0.3546(4) 0.6043(5) 0.4449(4) 0.0327(17) Uani 1 1 d . . . . .
H19 H 0.330742 0.570247 0.478970 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4342(5) 0.6260(7) 0.4666(5) 0.054(3) Uani 1 1 d . . . . .
H20A H 0.432116 0.658157 0.506004 0.081 Uiso 1 1 calc R U . . .
H20B H 0.458776 0.660608 0.434571 0.081 Uiso 1 1 calc R U . . .
H20C H 0.461899 0.572822 0.473121 0.081 Uiso 1 1 calc R U . . .
C21 C 0.3094(7) 0.6855(7) 0.4362(5) 0.062(3) Uani 1 1 d . . . . .
H21A H 0.335078 0.723998 0.407249 0.093 Uiso 1 1 calc R U . . .
H21B H 0.303155 0.713944 0.476745 0.093 Uiso 1 1 calc R U . . .
H21C H 0.260890 0.670784 0.419002 0.093 Uiso 1 1 calc R U . . .
C22 C 0.3207(5) 0.3149(5) 0.3417(4) 0.0355(18) Uani 1 1 d . . . . .
H22 H 0.288781 0.307686 0.379540 0.043 Uiso 1 1 calc R U . . .
C23 C 0.2780(6) 0.2799(7) 0.2859(4) 0.056(3) Uani 1 1 d . . . . .
H23A H 0.235491 0.316850 0.277436 0.084 Uiso 1 1 calc R U . . .
H23B H 0.260869 0.221833 0.295374 0.084 Uiso 1 1 calc R U . . .
H23C H 0.310271 0.278498 0.249099 0.084 Uiso 1 1 calc R U . . .
C24 C 0.3913(6) 0.2629(7) 0.3530(5) 0.056(3) Uani 1 1 d . . . . .
H24A H 0.426254 0.273421 0.318752 0.084 Uiso 1 1 calc R U . . .
H24B H 0.379177 0.201839 0.354516 0.084 Uiso 1 1 calc R U . . .
H24C H 0.413687 0.280321 0.392769 0.084 Uiso 1 1 calc R U . . .
C25 C 0.3710(5) 0.1937(5) 0.5393(4) 0.0351(17) Uani 1 1 d . . . . .
H25 H 0.339862 0.224499 0.507901 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3260(6) 0.1188(6) 0.5657(5) 0.052(2) Uani 1 1 d . . . . .
H26A H 0.353612 0.091414 0.599707 0.078 Uiso 1 1 calc R U . . .
H26B H 0.316750 0.076929 0.532426 0.078 Uiso 1 1 calc R U . . .
H26C H 0.278816 0.140125 0.581860 0.078 Uiso 1 1 calc R U . . .
C27 C 0.4398(5) 0.1606(6) 0.5064(4) 0.048(2) Uani 1 1 d . . . . .
H27A H 0.469544 0.209150 0.492035 0.073 Uiso 1 1 calc R U . . .
H27B H 0.425282 0.125610 0.470323 0.073 Uiso 1 1 calc R U . . .
H27C H 0.468731 0.125767 0.535577 0.073 Uiso 1 1 calc R U . . .
C28 C 0.3712(5) 0.4960(5) 0.6317(4) 0.0382(19) Uani 1 1 d . . . . .
H28 H 0.347912 0.506141 0.589918 0.046 Uiso 1 1 calc R U . . .
C29 C 0.3139(6) 0.5171(7) 0.6829(5) 0.053(2) Uani 1 1 d . . . . .
H29A H 0.269514 0.482368 0.676308 0.079 Uiso 1 1 calc R U . . .
H29B H 0.300985 0.577909 0.680644 0.079 Uiso 1 1 calc R U . . .
H29C H 0.334814 0.504296 0.724155 0.079 Uiso 1 1 calc R U . . .
C30 C 0.4369(6) 0.5554(6) 0.6381(6) 0.062(3) Uani 1 1 d . . . . .
H30A H 0.453027 0.556827 0.681924 0.092 Uiso 1 1 calc R U . . .
H30B H 0.422893 0.613190 0.624799 0.092 Uiso 1 1 calc R U . . .
H30C H 0.477407 0.534586 0.611747 0.092 Uiso 1 1 calc R U . . .


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 2.011(7) . ?
Au1 I1 2.5261(7) . ?
Au1A C3 0.541(10) . ?
Au1A C2 1.991(7) . ?
Au1A I1A 2.483(6) . ?
N1 N2 1.316(8) . ?
N1 C1 1.361(8) . ?
N1 C13 1.460(9) . ?
N2 N3 1.342(7) . ?
N3 C2 1.369(8) . ?
N3 C7 1.444(8) . ?
C1 C2 1.368(9) . ?
C1 H1X 0.9500 . ?
C2 C3 1.459(13) . ?
C3 C4 1.37(2) . ?
C3 C4A 1.37(2) . ?
C3 S1A 1.696(9) . ?
C3 S1 1.700(9) . ?
C4 C5 1.36(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.351(14) . ?
C5 H5 0.9500 . ?
C6 S1 1.702(15) . ?
C6 H6 0.9500 . ?
C4A C5A 1.36(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.351(16) . ?
C5A H5A 0.9500 . ?
C6A S1A 1.698(18) . ?
C6A H6A 0.9500 . ?
C7 C8 1.390(10) . ?
C7 C12 1.402(10) . ?
C8 C9 1.399(10) . ?
C8 C25 1.529(10) . ?
C9 C10 1.386(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(10) . ?
C11 H11 0.9500 . ?
C12 C28 1.514(11) . ?
C13 C18 1.373(10) . ?
C13 C14 1.404(10) . ?
C14 C15 1.398(10) . ?
C14 C22 1.501(12) . ?
C15 C16 1.397(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.503(11) . ?
C19 C21 1.521(12) . ?
C19 C20 1.553(12) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.522(11) . ?
C22 C24 1.534(12) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.522(12) . ?
C25 C26 1.533(12) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.516(14) . ?
C28 C29 1.542(13) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 I1 176.98(18) . . ?
C3 Au1A C2 8.5(9) . . ?
C3 Au1A I1A 170.2(10) . . ?
C2 Au1A I1A 176.1(3) . . ?
N2 N1 C1 114.8(6) . . ?
N2 N1 C13 118.2(5) . . ?
C1 N1 C13 127.0(6) . . ?
N1 N2 N3 103.0(5) . . ?
N2 N3 C2 112.0(5) . . ?
N2 N3 C7 117.2(5) . . ?
C2 N3 C7 130.8(6) . . ?
N1 C1 C2 104.0(6) . . ?
N1 C1 Au1 121.6(5) . . ?
C2 C1 Au1 134.3(5) . . ?
N1 C1 H1X 128.0 . . ?
C2 C1 H1X 128.0 . . ?
C1 C2 N3 106.2(6) . . ?
C1 C2 C3 130.3(6) . . ?
N3 C2 C3 123.4(6) . . ?
C1 C2 Au1A 127.4(5) . . ?
N3 C2 Au1A 126.3(5) . . ?
C3 C2 Au1A 3.2(3) . . ?
Au1A C3 C2 168.3(12) . . ?
C4 C3 C2 133.2(10) . . ?
C4A C3 C2 126.1(12) . . ?
C4A C3 S1A 108.4(11) . . ?
C2 C3 S1A 125.5(7) . . ?
C4 C3 S1 108.5(10) . . ?
C2 C3 S1 118.3(5) . . ?
C5 C4 C3 117.6(15) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C6 C5 C4 108.5(18) . . ?
C6 C5 H5 125.8 . . ?
C4 C5 H5 125.8 . . ?
C5 C6 S1 114.4(15) . . ?
C5 C6 H6 122.8 . . ?
S1 C6 H6 122.8 . . ?
C3 S1 C6 91.0(7) . . ?
C5A C4A C3 117.5(18) . . ?
C5A C4A H4A 121.2 . . ?
C3 C4A H4A 121.2 . . ?
C6A C5A C4A 108(2) . . ?
C6A C5A H5A 125.8 . . ?
C4A C5A H5A 125.8 . . ?
C5A C6A S1A 115(2) . . ?
C5A C6A H6A 122.7 . . ?
S1A C6A H6A 122.7 . . ?
C3 S1A C6A 91.2(10) . . ?
C8 C7 C12 124.4(7) . . ?
C8 C7 N3 118.1(6) . . ?
C12 C7 N3 117.5(6) . . ?
C7 C8 C9 116.9(7) . . ?
C7 C8 C25 123.2(6) . . ?
C9 C8 C25 119.8(7) . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.5(7) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 120.1(7) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 116.9(7) . . ?
C11 C12 C28 120.9(7) . . ?
C7 C12 C28 122.2(7) . . ?
C18 C13 C14 125.7(7) . . ?
C18 C13 N1 117.7(7) . . ?
C14 C13 N1 116.6(6) . . ?
C15 C14 C13 116.2(8) . . ?
C15 C14 C22 121.3(7) . . ?
C13 C14 C22 122.4(6) . . ?
C16 C15 C14 120.1(8) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 121.0(8) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 121.2(8) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 115.8(7) . . ?
C13 C18 C19 122.6(7) . . ?
C17 C18 C19 121.6(7) . . ?
C18 C19 C21 112.6(7) . . ?
C18 C19 C20 111.0(6) . . ?
C21 C19 C20 110.8(8) . . ?
C18 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 C23 113.5(7) . . ?
C14 C22 C24 110.4(7) . . ?
C23 C22 C24 110.8(8) . . ?
C14 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C8 110.4(7) . . ?
C27 C25 C26 110.3(8) . . ?
C8 C25 C26 111.0(7) . . ?
C27 C25 H25 108.3 . . ?
C8 C25 H25 108.3 . . ?
C26 C25 H25 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C28 C30 112.8(7) . . ?
C12 C28 C29 109.3(8) . . ?
C30 C28 C29 109.6(7) . . ?
C12 C28 H28 108.3 . . ?
C30 C28 H28 108.3 . . ?
C29 C28 H28 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C1 N1 N2 N3 -0.2(7) . . . . ?
C13 N1 N2 N3 178.1(6) . . . . ?
N1 N2 N3 C2 -0.1(7) . . . . ?
N1 N2 N3 C7 -178.9(6) . . . . ?
N2 N1 C1 C2 0.4(8) . . . . ?
C13 N1 C1 C2 -177.6(6) . . . . ?
N2 N1 C1 Au1 -178.2(5) . . . . ?
C13 N1 C1 Au1 3.7(10) . . . . ?
N1 C1 C2 N3 -0.4(7) . . . . ?
Au1 C1 C2 N3 177.9(5) . . . . ?
N1 C1 C2 C3 -177.9(7) . . . . ?
Au1 C1 C2 C3 0.5(12) . . . . ?
N1 C1 C2 Au1A -179.6(5) . . . . ?
N2 N3 C2 C1 0.4(8) . . . . ?
C7 N3 C2 C1 179.0(7) . . . . ?
N2 N3 C2 C3 178.0(6) . . . . ?
C7 N3 C2 C3 -3.4(11) . . . . ?
N2 N3 C2 Au1A 179.5(5) . . . . ?
C7 N3 C2 Au1A -1.9(11) . . . . ?
C1 C2 C3 Au1A -26(7) . . . . ?
N3 C2 C3 Au1A 157(6) . . . . ?
C1 C2 C3 C4 166.9(6) . . . . ?
N3 C2 C3 C4 -10.2(11) . . . . ?
C1 C2 C3 C4A -11.1(12) . . . . ?
N3 C2 C3 C4A 171.8(6) . . . . ?
C1 C2 C3 S1A 167.2(7) . . . . ?
N3 C2 C3 S1A -9.9(10) . . . . ?
C1 C2 C3 S1 -11.4(11) . . . . ?
N3 C2 C3 S1 171.6(5) . . . . ?
C2 C3 C4 C5 -178.4(9) . . . . ?
S1 C3 C4 C5 0.0(2) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 S1 -0.1(5) . . . . ?
C4 C3 S1 C6 -0.1(3) . . . . ?
C2 C3 S1 C6 178.6(7) . . . . ?
C5 C6 S1 C3 0.1(5) . . . . ?
C2 C3 C4A C5A 178.5(9) . . . . ?
S1A C3 C4A C5A 0.0(6) . . . . ?
C3 C4A C5A C6A 0.0(8) . . . . ?
C4A C5A C6A S1A 0.0(7) . . . . ?
C4A C3 S1A C6A 0.0(4) . . . . ?
C2 C3 S1A C6A -178.5(8) . . . . ?
C5A C6A S1A C3 0.0(6) . . . . ?
N2 N3 C7 C8 -89.0(8) . . . . ?
C2 N3 C7 C8 92.5(9) . . . . ?
N2 N3 C7 C12 90.7(8) . . . . ?
C2 N3 C7 C12 -87.9(9) . . . . ?
C12 C7 C8 C9 -1.8(11) . . . . ?
N3 C7 C8 C9 177.8(6) . . . . ?
C12 C7 C8 C25 -179.2(7) . . . . ?
N3 C7 C8 C25 0.4(10) . . . . ?
C7 C8 C9 C10 2.3(10) . . . . ?
C25 C8 C9 C10 179.8(7) . . . . ?
C8 C9 C10 C11 -1.6(12) . . . . ?
C9 C10 C11 C12 0.3(12) . . . . ?
C10 C11 C12 C7 0.2(11) . . . . ?
C10 C11 C12 C28 -178.1(7) . . . . ?
C8 C7 C12 C11 0.6(11) . . . . ?
N3 C7 C12 C11 -179.0(6) . . . . ?
C8 C7 C12 C28 178.9(7) . . . . ?
N3 C7 C12 C28 -0.7(10) . . . . ?
N2 N1 C13 C18 -84.3(8) . . . . ?
C1 N1 C13 C18 93.7(9) . . . . ?
N2 N1 C13 C14 98.2(8) . . . . ?
C1 N1 C13 C14 -83.8(9) . . . . ?
C18 C13 C14 C15 2.9(11) . . . . ?
N1 C13 C14 C15 -179.8(6) . . . . ?
C18 C13 C14 C22 179.1(7) . . . . ?
N1 C13 C14 C22 -3.5(10) . . . . ?
C13 C14 C15 C16 -1.3(12) . . . . ?
C22 C14 C15 C16 -177.6(8) . . . . ?
C14 C15 C16 C17 -1.1(13) . . . . ?
C15 C16 C17 C18 2.2(13) . . . . ?
C14 C13 C18 C17 -1.8(11) . . . . ?
N1 C13 C18 C17 -179.2(6) . . . . ?
C14 C13 C18 C19 179.6(7) . . . . ?
N1 C13 C18 C19 2.3(10) . . . . ?
C16 C17 C18 C13 -0.8(11) . . . . ?
C16 C17 C18 C19 177.7(8) . . . . ?
C13 C18 C19 C21 -129.1(9) . . . . ?
C17 C18 C19 C21 52.4(10) . . . . ?
C13 C18 C19 C20 106.0(9) . . . . ?
C17 C18 C19 C20 -72.4(10) . . . . ?
C15 C14 C22 C23 -39.7(11) . . . . ?
C13 C14 C22 C23 144.3(8) . . . . ?
C15 C14 C22 C24 85.5(9) . . . . ?
C13 C14 C22 C24 -90.6(9) . . . . ?
C7 C8 C25 C27 114.9(8) . . . . ?
C9 C8 C25 C27 -62.4(9) . . . . ?
C7 C8 C25 C26 -122.4(8) . . . . ?
C9 C8 C25 C26 60.2(10) . . . . ?
C11 C12 C28 C30 52.3(11) . . . . ?
C7 C12 C28 C30 -125.9(9) . . . . ?
C11 C12 C28 C29 -69.9(10) . . . . ?
C7 C12 C28 C29 111.9(8) . . . . ?

####################################################################### 
# 
# 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_XR2024164_04_01_3Aul_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2405244'
loop_
_audit_author_name
_audit_author_address
'Jingli Zhang'
;RenMin University of China
China
;
_audit_update_record             
;
2025-04-07 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C30 H37 Au Cl N3 Se'
_chemical_formula_moiety         ?
_chemical_formula_weight         751.00
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2524(7)
_cell_length_b                   13.1157(8)
_cell_length_c                   13.1894(7)
_cell_angle_alpha                106.567(2)
_cell_angle_beta                 104.031(2)
_cell_angle_gamma                109.117(2)
_cell_volume                     1491.66(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4064
_cell_measurement_theta_min      2.264
_cell_measurement_theta_max      24.721
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.39
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            32071
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_theta_min         2.208
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7445
_reflns_number_gt                5510
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       
'Bruker BIS 8.5.0.27 Release/2023-03-20 && ToolAlignment 2023.9-4'
_computing_cell_refinement       'SAINT V8.41'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Mercury CSD, C. F. Macrae et al. 2008'
_computing_publication_material  
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7445
_refine_ls_number_parameters     446
_refine_ls_number_restraints     572
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_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_
_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
C25 C 0.7410(7) 0.5849(5) 0.4866(5) 0.0338(14) Uani 1 1 d . U . . .
H25 H 0.679977 0.500907 0.470413 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6608(11) 0.6560(8) 0.5293(7) 0.068(2) Uani 1 1 d . U . . .
H26A H 0.633998 0.637427 0.590457 0.103 Uiso 1 1 calc R U . . .
H26B H 0.570510 0.636563 0.466610 0.103 Uiso 1 1 calc R U . . .
H26C H 0.726007 0.740031 0.558580 0.103 Uiso 1 1 calc R U . . .
C27 C 0.8919(9) 0.6237(8) 0.5749(6) 0.067(3) Uani 1 1 d . U . . .
H27A H 0.881982 0.626507 0.647573 0.101 Uiso 1 1 calc R U . . .
H27B H 0.958472 0.701965 0.584585 0.101 Uiso 1 1 calc R U . . .
H27C H 0.933141 0.567692 0.549729 0.101 Uiso 1 1 calc R U . . .
C28 C 0.6780(7) 0.3806(5) 0.0725(5) 0.0313(13) Uani 1 1 d . U . . .
H28 H 0.634156 0.311723 0.091537 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5586(8) 0.3708(6) -0.0292(5) 0.0427(17) Uani 1 1 d . U . . .
H29A H 0.529875 0.298218 -0.094480 0.064 Uiso 1 1 calc R U . . .
H29B H 0.597418 0.438579 -0.048507 0.064 Uiso 1 1 calc R U . . .
H29C H 0.471534 0.369234 -0.010077 0.064 Uiso 1 1 calc R U . . .
C30 C 0.8132(8) 0.3753(7) 0.0452(6) 0.0515(19) Uani 1 1 d . U . . .
H30A H 0.781153 0.302500 -0.020833 0.077 Uiso 1 1 calc R U . . .
H30B H 0.884674 0.377068 0.110975 0.077 Uiso 1 1 calc R U . . .
H30C H 0.860100 0.443049 0.027947 0.077 Uiso 1 1 calc R U . . .
Au1 Au 0.32133(3) 0.05736(2) 0.23305(2) 0.02692(9) Uani 0.8910(9) 1 d D U P A 1
Cl1 Cl 0.1171(2) -0.10602(18) 0.19552(16) 0.0528(6) Uani 0.8910(9) 1 d D U P A
1
Au1A Au 0.3329(3) 0.3301(3) 0.1663(2) 0.0278(7) Uani 0.1090(9) 1 d D U P A 2
Cl1A Cl 0.1446(16) 0.3730(16) 0.0908(15) 0.038(4) Uani 0.1090(9) 1 d D U P A 2
N1 N 0.6456(5) 0.3753(4) 0.2842(4) 0.0219(9) Uani 1 1 d . U . . .
N2 N 0.7346(5) 0.3327(4) 0.3278(4) 0.0231(10) Uani 1 1 d . U . . .
N3 N 0.6396(5) 0.2276(4) 0.3150(4) 0.0211(9) Uani 1 1 d . U . . .
C1 C 0.4939(6) 0.2022(5) 0.2648(4) 0.0230(11) Uani 1 1 d D U . . .
C2 C 0.4994(6) 0.3015(5) 0.2438(4) 0.0217(11) Uani 1 1 d D U . . .
C7 C 0.7127(6) 0.4889(5) 0.2790(5) 0.0238(11) Uani 1 1 d . U . . .
C8 C 0.7573(6) 0.5907(5) 0.3768(5) 0.0283(12) Uani 1 1 d . U . . .
C9 C 0.8182(7) 0.6969(6) 0.3680(6) 0.0367(14) Uani 1 1 d . U . . .
H9 H 0.851052 0.767793 0.432148 0.044 Uiso 1 1 calc R U . . .
C10 C 0.8325(7) 0.7024(5) 0.2680(6) 0.0389(15) Uani 1 1 d . U . . .
H10 H 0.874341 0.776820 0.264171 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7871(7) 0.6019(6) 0.1744(6) 0.0358(14) Uani 1 1 d . U . . .
H11 H 0.797770 0.607712 0.106409 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7255(6) 0.4909(5) 0.1764(5) 0.0279(12) Uani 1 1 d . U . . .
C13 C 0.7006(6) 0.1557(5) 0.3561(5) 0.0271(12) Uani 1 1 d . U . . .
C14 C 0.7221(7) 0.1662(5) 0.4684(5) 0.0319(13) Uani 1 1 d . U . . .
C15 C 0.7813(7) 0.0969(6) 0.5048(5) 0.0353(14) Uani 1 1 d . U . . .
H15 H 0.797396 0.101598 0.580323 0.042 Uiso 1 1 calc R U . . .
C16 C 0.8170(7) 0.0217(6) 0.4341(6) 0.0397(15) Uani 1 1 d . U . . .
H16 H 0.856845 -0.025676 0.461115 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7966(7) 0.0128(6) 0.3239(6) 0.0381(14) Uani 1 1 d . U . . .
H17 H 0.824691 -0.039034 0.276934 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7355(7) 0.0787(5) 0.2814(5) 0.0312(13) Uani 1 1 d . U . . .
C19 C 0.6859(8) 0.2541(7) 0.5471(6) 0.0438(16) Uani 1 1 d . U . . .
H19 H 0.638985 0.290829 0.501574 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5751(11) 0.1920(9) 0.5926(8) 0.076(3) Uani 1 1 d . U . . .
H20A H 0.543091 0.247584 0.634521 0.114 Uiso 1 1 calc R U . . .
H20B H 0.622370 0.162057 0.643784 0.114 Uiso 1 1 calc R U . . .
H20C H 0.488628 0.126250 0.528920 0.114 Uiso 1 1 calc R U . . .
C21 C 0.8262(10) 0.3504(9) 0.6426(8) 0.083(3) Uani 1 1 d . U . . .
H21A H 0.801565 0.407622 0.690740 0.125 Uiso 1 1 calc R U . . .
H21B H 0.894121 0.389927 0.610638 0.125 Uiso 1 1 calc R U . . .
H21C H 0.874177 0.316374 0.688398 0.125 Uiso 1 1 calc R U . . .
C22 C 0.7091(7) 0.0673(5) 0.1590(5) 0.0362(14) Uani 1 1 d . U . . .
H22 H 0.664129 0.121589 0.145445 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5987(8) -0.0587(6) 0.0760(5) 0.0427(17) Uani 1 1 d . U . . .
H23A H 0.580809 -0.064997 -0.002425 0.064 Uiso 1 1 calc R U . . .
H23B H 0.504826 -0.078073 0.088601 0.064 Uiso 1 1 calc R U . . .
H23C H 0.640066 -0.113584 0.088855 0.064 Uiso 1 1 calc R U . . .
C24 C 0.8544(8) 0.1023(7) 0.1382(6) 0.053(2) Uani 1 1 d . U . . .
H24A H 0.834278 0.097342 0.059963 0.080 Uiso 1 1 calc R U . . .
H24B H 0.899221 0.048868 0.149335 0.080 Uiso 1 1 calc R U . . .
H24C H 0.922953 0.183040 0.191737 0.080 Uiso 1 1 calc R U . . .
Se1 Se 0.20144(8) 0.20343(7) 0.08222(7) 0.0347(2) Uani 0.8270(18) 1 d D U P A 1
C3 C 0.3839(11) 0.3277(9) 0.1924(9) 0.0259(19) Uani 0.8270(18) 1 d D U P A 1
C4 C 0.3707(11) 0.4308(8) 0.2028(8) 0.0325(19) Uani 0.8270(18) 1 d D U P A 1
H4 H 0.451827 0.504594 0.252140 0.039 Uiso 0.8270(18) 1 calc R U P A 1
C5 C 0.2361(9) 0.4251(7) 0.1396(6) 0.0280(14) Uani 0.8270(18) 1 d D U P A 1
H5 H 0.218153 0.492895 0.146520 0.034 Uiso 0.8270(18) 1 calc R U P A 1
C6 C 0.1357(10) 0.3182(8) 0.0695(7) 0.0313(17) Uani 0.8270(18) 1 d D U P A 1
H6 H 0.040980 0.301266 0.018452 0.038 Uiso 0.8270(18) 1 calc R U P A 1
Se1A Se 0.3936(14) 0.4766(11) 0.2325(10) 0.034(2) Uani 0.0640(17) 1 d D U P A 3
C3A C 0.377(2) 0.3202(19) 0.1916(16) 0.030(3) Uani 0.0640(17) 1 d D U P A 3
C4A C 0.236(3) 0.2473(18) 0.112(3) 0.031(4) Uani 0.0640(17) 1 d D U P A 3
H4A H 0.203795 0.164528 0.079406 0.038 Uiso 0.0640(17) 1 calc R U P A 3
C5A C 0.140(3) 0.297(2) 0.078(4) 0.031(4) Uani 0.0640(17) 1 d D U P A 3
H5A H 0.041922 0.251524 0.023747 0.037 Uiso 0.0640(17) 1 calc R U P A 3
C6A C 0.198(2) 0.413(2) 0.129(3) 0.032(4) Uani 0.0640(17) 1 d D U P A 3
H6A H 0.145881 0.458208 0.115223 0.038 Uiso 0.0640(17) 1 calc R U P A 3
Se1B Se 0.1743(7) 0.0714(6) 0.1577(6) 0.0433(15) Uani 0.1090(9) 1 d D U P A 2
C3B C 0.3720(16) 0.091(2) 0.228(5) 0.034(4) Uani 0.1090(9) 1 d D U P A 2
C4B C 0.359(2) -0.016(2) 0.231(4) 0.030(4) Uani 0.1090(9) 1 d D U P A 2
H4B H 0.445069 -0.025112 0.265997 0.036 Uiso 0.1090(9) 1 calc R U P A 2
C5B C 0.219(3) -0.1102(19) 0.184(4) 0.033(4) Uani 0.1090(9) 1 d D U P A 2
H5B H 0.204207 -0.188226 0.173736 0.040 Uiso 0.1090(9) 1 calc R U P A 2
C6B C 0.108(2) -0.081(2) 0.153(5) 0.033(5) Uani 0.1090(9) 1 d D U P A 2
H6B H 0.006814 -0.132185 0.131485 0.040 Uiso 0.1090(9) 1 calc R U P A 2


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
C25 C27 1.510(10) . ?
C25 C26 1.513(9) . ?
C25 C8 1.518(8) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C12 1.514(8) . ?
C28 C29 1.522(9) . ?
C28 C30 1.532(9) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Au1 C1 1.975(5) . ?
Au1 Cl1 2.2747(18) . ?
Au1A C2 1.973(6) . ?
Au1A Cl1A 2.265(9) . ?
N1 N2 1.318(6) . ?
N1 C2 1.354(7) . ?
N1 C7 1.452(7) . ?
N2 N3 1.337(6) . ?
N3 C1 1.360(7) . ?
N3 C13 1.445(7) . ?
C1 C2 1.394(8) . ?
C1 C3B 1.422(14) . ?
C2 C3 1.410(11) . ?
C2 C3A 1.413(14) . ?
C7 C12 1.398(8) . ?
C7 C8 1.410(8) . ?
C8 C9 1.378(8) . ?
C9 C10 1.382(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(8) . ?
C11 H11 0.9500 . ?
C13 C18 1.399(8) . ?
C13 C14 1.402(8) . ?
C14 C15 1.376(9) . ?
C14 C19 1.526(9) . ?
C15 C16 1.362(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(9) . ?
C17 H17 0.9500 . ?
C18 C22 1.524(8) . ?
C19 C21 1.509(10) . ?
C19 C20 1.523(11) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.526(10) . ?
C22 C23 1.534(8) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Se1 C6 1.871(9) . ?
Se1 C3 1.898(10) . ?
C3 C4 1.375(14) . ?
C4 C5 1.395(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.317(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
Se1A C6A 1.872(13) . ?
Se1A C3A 1.902(14) . ?
C3A C4A 1.378(17) . ?
C4A C5A 1.395(15) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.316(14) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
Se1B C6B 1.871(13) . ?
Se1B C3B 1.907(14) . ?
C3B C4B 1.385(16) . ?
C4B C5B 1.397(15) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.317(14) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?

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
C27 C25 C26 111.8(6) . . ?
C27 C25 C8 109.7(6) . . ?
C26 C25 C8 111.7(6) . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C8 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C28 C29 111.7(5) . . ?
C12 C28 C30 110.4(5) . . ?
C29 C28 C30 111.9(5) . . ?
C12 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 Au1 Cl1 177.90(18) . . ?
C2 Au1A Cl1A 175.5(5) . . ?
N2 N1 C2 113.7(4) . . ?
N2 N1 C7 118.0(4) . . ?
C2 N1 C7 128.2(5) . . ?
N1 N2 N3 102.8(4) . . ?
N2 N3 C1 114.4(4) . . ?
N2 N3 C13 117.9(4) . . ?
C1 N3 C13 127.7(5) . . ?
N3 C1 C2 103.3(4) . . ?
N3 C1 C3B 125.7(8) . . ?
C2 C1 C3B 130.2(10) . . ?
N3 C1 Au1 126.5(4) . . ?
C2 C1 Au1 130.2(4) . . ?
N1 C2 C1 105.8(5) . . ?
N1 C2 C3 123.8(6) . . ?
C1 C2 C3 130.4(6) . . ?
N1 C2 C3A 127.7(10) . . ?
C1 C2 C3A 126.5(10) . . ?
N1 C2 Au1A 125.9(4) . . ?
C1 C2 Au1A 128.3(4) . . ?
C12 C7 C8 123.8(5) . . ?
C12 C7 N1 118.1(5) . . ?
C8 C7 N1 118.1(5) . . ?
C9 C8 C7 116.4(5) . . ?
C9 C8 C25 121.4(5) . . ?
C7 C8 C25 122.3(5) . . ?
C8 C9 C10 121.5(6) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 121.5(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 116.2(5) . . ?
C11 C12 C28 120.8(5) . . ?
C7 C12 C28 123.1(5) . . ?
C18 C13 C14 123.2(6) . . ?
C18 C13 N3 118.1(5) . . ?
C14 C13 N3 118.7(5) . . ?
C15 C14 C13 117.1(6) . . ?
C15 C14 C19 122.0(6) . . ?
C13 C14 C19 120.9(6) . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 121.5(6) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 120.5(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 116.8(6) . . ?
C17 C18 C22 120.8(6) . . ?
C13 C18 C22 122.4(6) . . ?
C21 C19 C20 111.4(7) . . ?
C21 C19 C14 110.5(6) . . ?
C20 C19 C14 110.6(7) . . ?
C21 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C14 C19 H19 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 111.5(6) . . ?
C18 C22 C23 109.9(5) . . ?
C24 C22 C23 110.8(5) . . ?
C18 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 Se1 C3 87.5(4) . . ?
C4 C3 C2 133.6(10) . . ?
C4 C3 Se1 106.8(7) . . ?
C2 C3 Se1 119.6(7) . . ?
C3 C4 C5 118.7(9) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 114.7(8) . . ?
C6 C5 H5 122.7 . . ?
C4 C5 H5 122.7 . . ?
C5 C6 Se1 112.1(6) . . ?
C5 C6 H6 123.9 . . ?
Se1 C6 H6 123.9 . . ?
C6A Se1A C3A 87.3(7) . . ?
C4A C3A C2 134.2(19) . . ?
C4A C3A Se1A 106.8(11) . . ?
C2 C3A Se1A 119.0(14) . . ?
C3A C4A C5A 118.8(14) . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A H4A 120.6 . . ?
C6A C5A C4A 114.6(14) . . ?
C6A C5A H5A 122.7 . . ?
C4A C5A H5A 122.7 . . ?
C5A C6A Se1A 112.5(11) . . ?
C5A C6A H6A 123.8 . . ?
Se1A C6A H6A 123.8 . . ?
C6B Se1B C3B 87.6(7) . . ?
C4B C3B C1 134.0(15) . . ?
C4B C3B Se1B 106.1(10) . . ?
C1 C3B Se1B 119.9(11) . . ?
C3B C4B C5B 119.1(14) . . ?
C3B C4B H4B 120.5 . . ?
C5B C4B H4B 120.5 . . ?
C6B C5B C4B 114.1(14) . . ?
C6B C5B H5B 123.0 . . ?
C4B C5B H5B 123.0 . . ?
C5B C6B Se1B 112.2(12) . . ?
C5B C6B H6B 123.9 . . ?
Se1B C6B H6B 123.9 . . ?

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
C2 N1 N2 N3 -0.5(5) . . . . ?
C7 N1 N2 N3 -177.2(4) . . . . ?
N1 N2 N3 C1 0.0(6) . . . . ?
N1 N2 N3 C13 -179.1(4) . . . . ?
N2 N3 C1 C2 0.4(6) . . . . ?
C13 N3 C1 C2 179.5(5) . . . . ?
N2 N3 C1 C3B 171(3) . . . . ?
C13 N3 C1 C3B -10(4) . . . . ?
N2 N3 C1 Au1 -179.2(4) . . . . ?
C13 N3 C1 Au1 -0.2(8) . . . . ?
N2 N1 C2 C1 0.8(6) . . . . ?
C7 N1 C2 C1 177.1(5) . . . . ?
N2 N1 C2 C3 -179.4(6) . . . . ?
C7 N1 C2 C3 -3.1(10) . . . . ?
N2 N1 C2 C3A -179.5(11) . . . . ?
C7 N1 C2 C3A -3.3(13) . . . . ?
N2 N1 C2 Au1A -177.1(4) . . . . ?
C7 N1 C2 Au1A -0.8(8) . . . . ?
N3 C1 C2 N1 -0.7(6) . . . . ?
C3B C1 C2 N1 -171(4) . . . . ?
Au1 C1 C2 N1 178.9(4) . . . . ?
N3 C1 C2 C3 179.5(7) . . . . ?
Au1 C1 C2 C3 -0.9(10) . . . . ?
N3 C1 C2 C3A 179.6(10) . . . . ?
N3 C1 C2 Au1A 177.1(4) . . . . ?
C3B C1 C2 Au1A 7(4) . . . . ?
N2 N1 C7 C12 97.6(6) . . . . ?
C2 N1 C7 C12 -78.6(7) . . . . ?
N2 N1 C7 C8 -84.2(6) . . . . ?
C2 N1 C7 C8 99.7(7) . . . . ?
C12 C7 C8 C9 -0.8(9) . . . . ?
N1 C7 C8 C9 -178.9(5) . . . . ?
C12 C7 C8 C25 179.8(6) . . . . ?
N1 C7 C8 C25 1.6(8) . . . . ?
C27 C25 C8 C9 -72.0(8) . . . . ?
C26 C25 C8 C9 52.6(9) . . . . ?
C27 C25 C8 C7 107.5(7) . . . . ?
C26 C25 C8 C7 -127.9(7) . . . . ?
C7 C8 C9 C10 0.8(9) . . . . ?
C25 C8 C9 C10 -179.7(6) . . . . ?
C8 C9 C10 C11 -0.4(10) . . . . ?
C9 C10 C11 C12 -0.1(10) . . . . ?
C10 C11 C12 C7 0.2(9) . . . . ?
C10 C11 C12 C28 -179.0(6) . . . . ?
C8 C7 C12 C11 0.3(9) . . . . ?
N1 C7 C12 C11 178.4(5) . . . . ?
C8 C7 C12 C28 179.5(5) . . . . ?
N1 C7 C12 C28 -2.3(8) . . . . ?
C29 C28 C12 C11 -60.3(8) . . . . ?
C30 C28 C12 C11 64.8(8) . . . . ?
C29 C28 C12 C7 120.5(6) . . . . ?
C30 C28 C12 C7 -114.4(7) . . . . ?
N2 N3 C13 C18 -89.4(6) . . . . ?
C1 N3 C13 C18 91.6(7) . . . . ?
N2 N3 C13 C14 90.6(6) . . . . ?
C1 N3 C13 C14 -88.5(7) . . . . ?
C18 C13 C14 C15 0.3(9) . . . . ?
N3 C13 C14 C15 -179.6(5) . . . . ?
C18 C13 C14 C19 178.3(6) . . . . ?
N3 C13 C14 C19 -1.6(9) . . . . ?
C13 C14 C15 C16 0.0(9) . . . . ?
C19 C14 C15 C16 -177.9(6) . . . . ?
C14 C15 C16 C17 0.6(10) . . . . ?
C15 C16 C17 C18 -1.5(11) . . . . ?
C16 C17 C18 C13 1.8(10) . . . . ?
C16 C17 C18 C22 -178.5(6) . . . . ?
C14 C13 C18 C17 -1.2(9) . . . . ?
N3 C13 C18 C17 178.7(5) . . . . ?
C14 C13 C18 C22 179.1(6) . . . . ?
N3 C13 C18 C22 -1.0(8) . . . . ?
C15 C14 C19 C21 65.2(9) . . . . ?
C13 C14 C19 C21 -112.7(8) . . . . ?
C15 C14 C19 C20 -58.6(9) . . . . ?
C13 C14 C19 C20 123.5(7) . . . . ?
C17 C18 C22 C24 -61.6(8) . . . . ?
C13 C18 C22 C24 118.1(7) . . . . ?
C17 C18 C22 C23 61.8(8) . . . . ?
C13 C18 C22 C23 -118.6(6) . . . . ?
N1 C2 C3 C4 -27.2(15) . . . . ?
C1 C2 C3 C4 152.6(10) . . . . ?
N1 C2 C3 Se1 151.8(5) . . . . ?
C1 C2 C3 Se1 -28.4(11) . . . . ?
C6 Se1 C3 C4 -0.3(8) . . . . ?
C6 Se1 C3 C2 -179.6(8) . . . . ?
C2 C3 C4 C5 -178.5(9) . . . . ?
Se1 C3 C4 C5 2.3(12) . . . . ?
C3 C4 C5 C6 -3.9(13) . . . . ?
C4 C5 C6 Se1 3.3(10) . . . . ?
C3 Se1 C6 C5 -1.7(7) . . . . ?
N1 C2 C3A C4A 150.8(17) . . . . ?
C1 C2 C3A C4A -29.6(10) . . . . ?
N1 C2 C3A Se1A -29.2(17) . . . . ?
C1 C2 C3A Se1A 150.4(10) . . . . ?
C2 C3A C4A C5A 180.0(3) . . . . ?
Se1A C3A C4A C5A 0.00(19) . . . . ?
C3A C4A C5A C6A 0.0(4) . . . . ?
C4A C5A C6A Se1A 0.0(4) . . . . ?
C3A Se1A C6A C5A 0.0(3) . . . . ?
N3 C1 C3B C4B 2(9) . . . . ?
C2 C1 C3B C4B 170(5) . . . . ?
N3 C1 C3B Se1B -180(2) . . . . ?
C2 C1 C3B Se1B -11(6) . . . . ?
C1 C3B C4B C5B -179(6) . . . . ?
Se1B C3B C4B C5B 3(7) . . . . ?
C3B C4B C5B C6B -9(8) . . . . ?
C4B C5B C6B Se1B 11(6) . . . . ?
C3B Se1B C6B C5B -8(5) . . . . ?

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_XR2024164_03_03_3SAuCl_0m
_database_code_depnum_ccdc_archive 'CCDC 2405248'
loop_
_audit_author_name
_audit_author_address
'Jingli Zhang'
;RenMin University of China
China
;
_audit_update_record             
;
2025-04-07 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C30 H37 Au Cl N3 S'
_chemical_formula_moiety         ?
_chemical_formula_weight         704.10
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3785(4)
_cell_length_b                   12.1907(5)
_cell_length_c                   14.6726(6)
_cell_angle_alpha                65.5960(10)
_cell_angle_beta                 84.7140(10)
_cell_angle_gamma                72.1160(10)
_cell_volume                     1452.66(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.5095
_cell_measurement_theta_max      30.4885
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    5.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1839
_exptl_absorpt_correction_T_max  0.2657
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.420
_shelx_estimated_absorpt_T_max   0.420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            45146
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         30.520
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8841
_reflns_number_gt                8294
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       
'Bruker BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-4'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Mercury CSD, C. F. Macrae et al. 2008'
_computing_publication_material  
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+0.5990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8841
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0456
_refine_ls_wR_factor_gt          0.0449
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.644
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.67974(2) 0.69971(2) 0.28809(2) 0.01885(3) Uani 1 1 d . . . . .
Cl1 Cl 0.80914(6) 0.81004(5) 0.32240(4) 0.03140(11) Uani 1 1 d . . . . .
N1 N 0.50074(17) 0.62722(14) 0.17474(11) 0.0177(3) Uani 1 1 d . . . . .
N2 N 0.44661(17) 0.53881(14) 0.17356(11) 0.0191(3) Uani 1 1 d . . . . .
N3 N 0.48539(17) 0.44749(14) 0.26435(11) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.5742(2) 0.59634(16) 0.26227(13) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.56228(19) 0.47718(16) 0.32159(13) 0.0178(3) Uani 1 1 d . . . . .
C3 C 0.6232(2) 0.38932(17) 0.42365(14) 0.0196(3) Uani 1 1 d . . . . .
C4 C 0.7590(2) 0.38757(19) 0.46008(15) 0.0263(4) Uani 1 1 d . . . . .
H4 H 0.815493 0.443307 0.422842 0.032 Uiso 1 1 calc R U . . .
C5 C 0.8002(2) 0.2954(2) 0.55624(16) 0.0287(4) Uani 1 1 d . . . . .
H5 H 0.887574 0.279757 0.593188 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5629(2) 0.3007(2) 0.49130(15) 0.0272(4) Uani 1 1 d . . . . .
H6 H 0.471655 0.288756 0.480117 0.033 Uiso 1 1 calc R U . . .
S1 S 0.67215(7) 0.21439(5) 0.59841(4) 0.03280(12) Uani 1 1 d . . . . .
C7 C 0.4525(2) 0.32986(17) 0.29016(14) 0.0198(3) Uani 1 1 d . . . . .
C8 C 0.3064(2) 0.32639(19) 0.31455(15) 0.0246(4) Uani 1 1 d . . . . .
C9 C 0.2824(3) 0.2091(2) 0.34806(19) 0.0347(5) Uani 1 1 d . . . . .
H9 H 0.185258 0.201325 0.367492 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3981(3) 0.1036(2) 0.3534(2) 0.0411(6) Uani 1 1 d . . . . .
H10 H 0.379426 0.024304 0.376805 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5397(3) 0.1117(2) 0.3255(2) 0.0361(5) Uani 1 1 d . . . . .
H11 H 0.616846 0.038259 0.328537 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5716(2) 0.22589(19) 0.29295(16) 0.0256(4) Uani 1 1 d . . . . .
C13 C 0.4756(2) 0.74340(17) 0.08498(13) 0.0191(3) Uani 1 1 d . . . . .
C14 C 0.3412(2) 0.83796(17) 0.07365(14) 0.0209(3) Uani 1 1 d . . . . .
C15 C 0.3199(2) 0.94796(19) -0.01440(15) 0.0270(4) Uani 1 1 d . . . . .
H15 H 0.230248 1.015553 -0.025093 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4275(3) 0.9596(2) -0.08608(16) 0.0302(4) Uani 1 1 d . . . . .
H16 H 0.410992 1.035021 -0.145400 0.036 Uiso 1 1 calc R U . . .
C17 C 0.5587(2) 0.8626(2) -0.07207(15) 0.0276(4) Uani 1 1 d . . . . .
H17 H 0.631079 0.871776 -0.122272 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5864(2) 0.75160(18) 0.01439(14) 0.0213(3) Uani 1 1 d . . . . .
C19 C 0.7263(2) 0.64185(19) 0.02737(15) 0.0243(4) Uani 1 1 d . . . . .
H19 H 0.747447 0.589636 0.100778 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6968(3) 0.5594(2) -0.0196(2) 0.0381(5) Uani 1 1 d . . . . .
H20A H 0.785551 0.486514 -0.008687 0.057 Uiso 1 1 calc R U . . .
H20B H 0.675137 0.608733 -0.091704 0.057 Uiso 1 1 calc R U . . .
H20C H 0.610792 0.530085 0.011415 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8634(3) 0.6845(2) -0.0161(2) 0.0395(5) Uani 1 1 d . . . . .
H21A H 0.952472 0.610720 0.000677 0.059 Uiso 1 1 calc R U . . .
H21B H 0.876810 0.741102 0.011992 0.059 Uiso 1 1 calc R U . . .
H21C H 0.849311 0.729130 -0.089114 0.059 Uiso 1 1 calc R U . . .
C22 C 0.2186(2) 0.82167(18) 0.14869(15) 0.0241(4) Uani 1 1 d . . . . .
H22 H 0.264942 0.751502 0.213481 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1431(3) 0.9395(2) 0.16845(17) 0.0333(5) Uani 1 1 d . . . . .
H23A H 0.073146 0.920557 0.222614 0.050 Uiso 1 1 calc R U . . .
H23B H 0.088125 1.007283 0.107531 0.050 Uiso 1 1 calc R U . . .
H23C H 0.219487 0.966327 0.187903 0.050 Uiso 1 1 calc R U . . .
C24 C 0.1023(3) 0.7831(2) 0.11180(18) 0.0337(5) Uani 1 1 d . . . . .
H24A H 0.023548 0.771282 0.160523 0.051 Uiso 1 1 calc R U . . .
H24B H 0.150975 0.703942 0.104202 0.051 Uiso 1 1 calc R U . . .
H24C H 0.057894 0.849258 0.047043 0.051 Uiso 1 1 calc R U . . .
C25 C 0.1784(2) 0.4415(2) 0.30851(17) 0.0288(4) Uani 1 1 d . . . . .
H25 H 0.213353 0.517516 0.271088 0.035 Uiso 1 1 calc R U . . .
C26 C 0.1357(3) 0.4381(3) 0.4128(2) 0.0413(6) Uani 1 1 d . . . . .
H26A H 0.049826 0.511458 0.406512 0.062 Uiso 1 1 calc R U . . .
H26B H 0.220970 0.439988 0.445501 0.062 Uiso 1 1 calc R U . . .
H26C H 0.109100 0.360619 0.453198 0.062 Uiso 1 1 calc R U . . .
C27 C 0.0419(3) 0.4559(3) 0.25113(19) 0.0428(6) Uani 1 1 d . . . . .
H27A H -0.033529 0.536502 0.241204 0.064 Uiso 1 1 calc R U . . .
H27B H -0.000352 0.386564 0.289373 0.064 Uiso 1 1 calc R U . . .
H27C H 0.071790 0.454076 0.185877 0.064 Uiso 1 1 calc R U . . .
C28 C 0.7279(2) 0.2332(2) 0.2603(2) 0.0326(5) Uani 1 1 d . . . . .
H28 H 0.730790 0.320372 0.244988 0.039 Uiso 1 1 calc R U . . .
C29 C 0.8473(3) 0.1398(3) 0.3433(2) 0.0483(7) Uani 1 1 d . . . . .
H29A H 0.946305 0.148491 0.320345 0.073 Uiso 1 1 calc R U . . .
H29B H 0.846614 0.053511 0.359413 0.073 Uiso 1 1 calc R U . . .
H29C H 0.825265 0.157662 0.403257 0.073 Uiso 1 1 calc R U . . .
C30 C 0.7635(3) 0.2093(3) 0.1651(2) 0.0450(6) Uani 1 1 d . . . . .
H30A H 0.861338 0.221080 0.142002 0.067 Uiso 1 1 calc R U . . .
H30B H 0.686032 0.268746 0.112858 0.067 Uiso 1 1 calc R U . . .
H30C H 0.766003 0.122776 0.179313 0.067 Uiso 1 1 calc R U . . .


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 1.9850(18) . ?
Au1 Cl1 2.2826(5) . ?
N1 N2 1.331(2) . ?
N1 C1 1.368(2) . ?
N1 C13 1.452(2) . ?
N2 N3 1.327(2) . ?
N3 C2 1.371(2) . ?
N3 C7 1.448(2) . ?
C1 C2 1.385(2) . ?
C2 C3 1.474(3) . ?
C3 C6 1.363(3) . ?
C3 C4 1.417(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 S1 1.699(2) . ?
C5 H5 0.9500 . ?
C6 S1 1.702(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(3) . ?
C7 C12 1.397(3) . ?
C8 C9 1.391(3) . ?
C8 C25 1.517(3) . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C28 1.516(3) . ?
C13 C14 1.390(3) . ?
C13 C18 1.394(3) . ?
C14 C15 1.399(3) . ?
C14 C22 1.517(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.518(3) . ?
C19 C21 1.522(3) . ?
C19 C20 1.530(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.527(3) . ?
C22 C24 1.529(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.522(3) . ?
C25 C26 1.533(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.530(4) . ?
C28 C29 1.535(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 177.31(5) . . ?
N2 N1 C1 114.88(14) . . ?
N2 N1 C13 117.36(14) . . ?
C1 N1 C13 127.75(15) . . ?
N3 N2 N1 102.99(14) . . ?
N2 N3 C2 112.68(15) . . ?
N2 N3 C7 119.48(14) . . ?
C2 N3 C7 127.73(15) . . ?
N1 C1 C2 103.08(15) . . ?
N1 C1 Au1 126.04(13) . . ?
C2 C1 Au1 130.79(13) . . ?
N3 C2 C1 106.36(15) . . ?
N3 C2 C3 123.12(16) . . ?
C1 C2 C3 130.43(16) . . ?
C6 C3 C4 112.65(17) . . ?
C6 C3 C2 126.12(17) . . ?
C4 C3 C2 121.20(17) . . ?
C5 C4 C3 112.50(19) . . ?
C5 C4 H4 123.8 . . ?
C3 C4 H4 123.8 . . ?
C4 C5 S1 110.31(15) . . ?
C4 C5 H5 124.8 . . ?
S1 C5 H5 124.8 . . ?
C3 C6 S1 111.22(15) . . ?
C3 C6 H6 124.4 . . ?
S1 C6 H6 124.4 . . ?
C5 S1 C6 93.32(10) . . ?
C8 C7 C12 124.42(18) . . ?
C8 C7 N3 118.08(16) . . ?
C12 C7 N3 117.45(17) . . ?
C9 C8 C7 116.38(19) . . ?
C9 C8 C25 120.33(19) . . ?
C7 C8 C25 123.28(18) . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 116.34(19) . . ?
C11 C12 C28 120.03(18) . . ?
C7 C12 C28 123.61(18) . . ?
C14 C13 C18 124.19(17) . . ?
C14 C13 N1 118.08(16) . . ?
C18 C13 N1 117.71(16) . . ?
C13 C14 C15 116.53(18) . . ?
C13 C14 C22 122.55(16) . . ?
C15 C14 C22 120.81(17) . . ?
C16 C15 C14 120.93(19) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.51(19) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 116.83(18) . . ?
C17 C18 C19 121.11(18) . . ?
C13 C18 C19 121.94(17) . . ?
C18 C19 C21 112.67(18) . . ?
C18 C19 C20 109.43(17) . . ?
C21 C19 C20 110.83(19) . . ?
C18 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 C23 113.19(18) . . ?
C14 C22 C24 109.17(17) . . ?
C23 C22 C24 110.31(18) . . ?
C14 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C25 C27 111.62(19) . . ?
C8 C25 C26 111.51(18) . . ?
C27 C25 C26 110.37(19) . . ?
C8 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C28 C30 110.52(19) . . ?
C12 C28 C29 111.7(2) . . ?
C30 C28 C29 110.1(2) . . ?
C12 C28 H28 108.1 . . ?
C30 C28 H28 108.1 . . ?
C29 C28 H28 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_exp_7971
_database_code_depnum_ccdc_archive 'CCDC 2405319'
loop_
_audit_author_name
_audit_author_address
'Jingli Zhang'
;RenMin University of China
China
;
_audit_update_record             
;
2025-03-04 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_audit_creation_date             
;
'Thu Apr 14 09:46:10 2022'
;
_cell_oxdiff_angle_alpha         90.003(3)
_cell_oxdiff_angle_beta          91.695(3)
_cell_oxdiff_angle_gamma         90.005(2)
_cell_oxdiff_length_a            13.8352(4)
_cell_oxdiff_length_b            23.6541(7)
_cell_oxdiff_length_c            21.1687(7)
_cell_oxdiff_measurement_reflns_used 6595
_cell_oxdiff_volume              6924.6(4)
_diffrn_orient_matrix_UB_11      0.0081411000
_diffrn_orient_matrix_UB_12      0.0069030000
_diffrn_orient_matrix_UB_13      0.0323284000
_diffrn_orient_matrix_UB_21      -0.0500561000
_diffrn_orient_matrix_UB_22      -0.0033213000
_diffrn_orient_matrix_UB_23      0.0053272000
_diffrn_orient_matrix_UB_31      0.0076684000
_diffrn_orient_matrix_UB_32      -0.0289913000
_diffrn_orient_matrix_UB_33      0.0070857000
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C63 H80 Au Cl7 N6 S2'
_chemical_formula_moiety         ?
_chemical_formula_weight         1430.56
_chemical_melting_point          ?
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_symmetry_cell_setting           monoclinic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_symmetry_space_group_name_H-M_alt 'P 1 21/c 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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                   13.8322(3)
_cell_length_b                   23.6472(6)
_cell_length_c                   21.1792(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.678(2)
_cell_angle_gamma                90
_cell_volume                     6924.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    116(2)
_cell_measurement_reflns_used    6595
_cell_measurement_theta_min      3.8660
_cell_measurement_theta_max      26.3710
_exptl_crystal_description       blockd
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.38866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.475
_shelx_estimated_absorpt_T_max   0.807
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      116(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -6.00   24.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00   32.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000  -60.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   10.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000   60.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00  -22.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega   60.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852 -178.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   59.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852 -178.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega    0.00   60.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   77.0000  150.0000 60
;
_diffrn_reflns_number            42785
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_theta_min         3.070
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13345
_reflns_number_gt                9779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;  CrysAlisPro, Agilent
Technologies,  Version
1.171.37.35 (release
13-08-2014 CrysAlis171 .NET)
(compiled Aug 13
2014,18:06:01)
;
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+13.1476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13345
_refine_ls_number_parameters     756
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.491
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.70658(2) 0.02154(2) 0.22827(2) 0.02094(8) Uani 1 1 d . . . . .
S2 S 0.59544(12) -0.09875(7) 0.18572(8) 0.0344(4) Uani 1 1 d . . . . .
S1 S 0.83475(14) 0.14270(7) 0.28190(9) 0.0444(5) Uani 1 1 d . . . . .
N3 N 0.6471(3) 0.00777(19) 0.3632(2) 0.0207(11) Uani 1 1 d . . . . .
C31 C 0.7338(4) -0.0003(2) 0.1387(3) 0.0192(12) Uani 1 1 d . . . . .
C46 C 0.6199(4) -0.0190(3) -0.0602(3) 0.0310(15) Uani 1 1 d . . . . .
H46 H 0.612116 -0.006880 -0.015448 0.037 Uiso 1 1 calc R U . . .
C1 C 0.6829(4) 0.0432(2) 0.3188(3) 0.0196(12) Uani 1 1 d . . . . .
N4 N 0.7546(3) -0.03819(18) 0.0440(2) 0.0190(10) Uani 1 1 d . . . . .
N6 N 0.7970(3) 0.02889(18) 0.1021(2) 0.0188(10) Uani 1 1 d . . . . .
N2 N 0.6379(3) 0.0297(2) 0.4203(2) 0.0241(11) Uani 1 1 d . . . . .
N1 N 0.6688(3) 0.0821(2) 0.4130(2) 0.0240(11) Uani 1 1 d . . . . .
N5 N 0.8110(3) 0.00739(19) 0.0446(2) 0.0206(11) Uani 1 1 d . . . . .
C24 C 0.5208(4) -0.0613(2) 0.3418(3) 0.0242(13) Uani 1 1 d . . . . .
C58 C 0.9839(4) 0.0163(3) 0.1671(3) 0.0315(15) Uani 1 1 d . . . . .
H58 H 0.935705 -0.013419 0.154432 0.038 Uiso 1 1 calc R U . . .
C28 C 0.4443(4) -0.0154(2) 0.3400(3) 0.0270(14) Uani 1 1 d . . . . .
H28 H 0.475669 0.020527 0.354834 0.032 Uiso 1 1 calc R U . . .
C19 C 0.6180(4) -0.0506(2) 0.3536(3) 0.0218(13) Uani 1 1 d . . . . .
C8 C 0.5868(4) 0.1480(2) 0.4824(3) 0.0272(14) Uani 1 1 d . . . . .
C32 C 0.7066(4) -0.0454(2) 0.0989(3) 0.0196(12) Uani 1 1 d . . . . .
C42 C 0.6925(4) -0.0673(2) -0.0601(3) 0.0219(13) Uani 1 1 d . . . . .
C2 C 0.6974(4) 0.0926(3) 0.3528(3) 0.0253(14) Uani 1 1 d . . . . .
C29 C 0.3615(5) -0.0284(3) 0.3842(4) 0.0444(18) Uani 1 1 d . . . . .
H29A H 0.326982 -0.062271 0.369216 0.067 Uiso 1 1 calc R U . . .
H29B H 0.316693 0.003698 0.384485 0.067 Uiso 1 1 calc R U . . .
H29C H 0.387752 -0.034966 0.427002 0.067 Uiso 1 1 calc R U . . .
C49 C 0.8512(4) 0.0799(2) 0.1184(3) 0.0245(14) Uani 1 1 d . . . . .
C3 C 0.7419(4) 0.1458(3) 0.3340(3) 0.0263(14) Uani 1 1 d . . . . .
C23 C 0.4945(5) -0.1182(3) 0.3315(3) 0.0319(15) Uani 1 1 d . . . . .
H23 H 0.428414 -0.127877 0.324251 0.038 Uiso 1 1 calc R U . . .
C38 C 0.8298(4) -0.1172(2) -0.0087(3) 0.0222(13) Uani 1 1 d . . . . .
C39 C 0.8299(4) -0.1540(3) -0.0601(3) 0.0298(15) Uani 1 1 d . . . . .
H39 H 0.875793 -0.183916 -0.060458 0.036 Uiso 1 1 calc R U . . .
C33 C 0.6394(4) -0.0913(2) 0.1116(3) 0.0208(13) Uani 1 1 d . . . . .
C7 C 0.6718(4) 0.1196(3) 0.4672(3) 0.0295(15) Uani 1 1 d . . . . .
C20 C 0.6903(4) -0.0930(3) 0.3538(3) 0.0296(15) Uani 1 1 d . . . . .
C50 C 0.8105(4) 0.1318(3) 0.1016(3) 0.0287(14) Uani 1 1 d . . . . .
C9 C 0.5931(5) 0.1834(3) 0.5356(3) 0.0361(16) Uani 1 1 d . . . . .
H9 H 0.537404 0.203543 0.548287 0.043 Uiso 1 1 calc R U . . .
C48 C 0.6587(5) 0.0313(3) -0.0966(4) 0.0462(19) Uani 1 1 d . . . . .
H48A H 0.717132 0.045773 -0.074921 0.069 Uiso 1 1 calc R U . . .
H48B H 0.609518 0.061169 -0.098855 0.069 Uiso 1 1 calc R U . . .
H48C H 0.674237 0.019402 -0.139448 0.069 Uiso 1 1 calc R U . . .
C43 C 0.9033(4) -0.1227(3) 0.0453(3) 0.0299(14) Uani 1 1 d . . . . .
H43 H 0.895029 -0.089483 0.073814 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4923(4) 0.1397(3) 0.4461(3) 0.0320(15) Uani 1 1 d . . . . .
H13 H 0.507352 0.122153 0.404550 0.038 Uiso 1 1 calc R U . . .
C35 C 0.5327(4) -0.1671(3) 0.1021(3) 0.0305(15) Uani 1 1 d . . . . .
H35 H 0.497325 -0.197259 0.082761 0.037 Uiso 1 1 calc R U . . .
C34 C 0.5984(4) -0.1328(2) 0.0678(3) 0.0217(13) Uani 1 1 d . . . . .
H34 H 0.612497 -0.136456 0.024337 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7598(4) 0.1241(3) 0.5014(3) 0.0378(17) Uani 1 1 d . . . . .
C37 C 0.7590(4) -0.0753(2) -0.0106(3) 0.0193(12) Uani 1 1 d . . . . .
C36 C 0.5244(4) -0.1539(2) 0.1636(3) 0.0280(14) Uani 1 1 d . . . . .
H36 H 0.483346 -0.173430 0.191455 0.034 Uiso 1 1 calc R U . . .
C53 C 0.9915(4) 0.1230(3) 0.1623(3) 0.0321(15) Uani 1 1 d . . . . .
H53 H 1.052844 0.120862 0.183620 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4283(5) 0.0985(3) 0.4811(3) 0.0486(19) Uani 1 1 d . . . . .
H15A H 0.461720 0.062217 0.486184 0.073 Uiso 1 1 calc R U . . .
H15B H 0.367553 0.092966 0.456967 0.073 Uiso 1 1 calc R U . . .
H15C H 0.414388 0.114004 0.522847 0.073 Uiso 1 1 calc R U . . .
C40 C 0.7652(4) -0.1482(3) -0.1103(3) 0.0356(17) Uani 1 1 d . . . . .
H40 H 0.766844 -0.173929 -0.144715 0.043 Uiso 1 1 calc R U . . .
C11 C 0.7603(5) 0.1609(3) 0.5529(3) 0.0403(17) Uani 1 1 d . . . . .
H11 H 0.818780 0.166307 0.576828 0.048 Uiso 1 1 calc R U . . .
C47 C 0.5204(5) -0.0371(3) -0.0864(4) 0.0475(19) Uani 1 1 d . . . . .
H47A H 0.524837 -0.046523 -0.131305 0.071 Uiso 1 1 calc R U . . .
H47B H 0.474279 -0.006039 -0.081508 0.071 Uiso 1 1 calc R U . . .
H47C H 0.498194 -0.070305 -0.063244 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5641(5) -0.1599(3) 0.3318(3) 0.0372(16) Uani 1 1 d . . . . .
H22 H 0.545279 -0.197974 0.324167 0.045 Uiso 1 1 calc R U . . .
C60 C 1.0748(5) 0.0044(3) 0.1325(5) 0.062(2) Uani 1 1 d . . . . .
H60A H 1.059968 0.003114 0.086959 0.093 Uiso 1 1 calc R U . . .
H60B H 1.101644 -0.032003 0.146339 0.093 Uiso 1 1 calc R U . . .
H60C H 1.122058 0.034444 0.141464 0.093 Uiso 1 1 calc R U . . .
C52 C 0.9552(5) 0.1748(3) 0.1454(3) 0.0346(16) Uani 1 1 d . . . . .
H52 H 0.992507 0.207861 0.153935 0.042 Uiso 1 1 calc R U . . .
C51 C 0.8656(5) 0.1798(3) 0.1163(3) 0.0342(16) Uani 1 1 d . . . . .
H51 H 0.840751 0.216183 0.106046 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4068(6) -0.0061(3) 0.2720(3) 0.050(2) Uani 1 1 d . . . . .
H30A H 0.460976 0.003731 0.245253 0.075 Uiso 1 1 calc R U . . .
H30B H 0.359429 0.024701 0.271000 0.075 Uiso 1 1 calc R U . . .
H30C H 0.376060 -0.040874 0.256122 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8495(5) 0.0928(4) 0.4840(3) 0.049(2) Uani 1 1 d . . . . .
H16 H 0.833534 0.070188 0.445175 0.059 Uiso 1 1 calc R U . . .
C41 C 0.6976(4) -0.1049(3) -0.1106(3) 0.0323(15) Uani 1 1 d . . . . .
H41 H 0.654044 -0.100722 -0.145826 0.039 Uiso 1 1 calc R U . . .
C54 C 0.9406(4) 0.0730(3) 0.1491(3) 0.0263(14) Uani 1 1 d . . . . .
C45 C 1.0056(5) -0.1214(4) 0.0224(4) 0.064(2) Uani 1 1 d . . . . .
H45A H 1.017570 -0.155266 -0.002883 0.095 Uiso 1 1 calc R U . . .
H45B H 1.051012 -0.120477 0.058782 0.095 Uiso 1 1 calc R U . . .
H45C H 1.014686 -0.087614 -0.003564 0.095 Uiso 1 1 calc R U . . .
C21 C 0.6600(5) -0.1475(3) 0.3428(3) 0.0351(16) Uani 1 1 d . . . . .
H21 H 0.706335 -0.177217 0.342802 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8785(6) 0.0507(4) 0.5372(4) 0.068(3) Uani 1 1 d . . . . .
H17A H 0.897080 0.071704 0.575548 0.101 Uiso 1 1 calc R U . . .
H17B H 0.933201 0.027697 0.523901 0.101 Uiso 1 1 calc R U . . .
H17C H 0.823514 0.026009 0.545855 0.101 Uiso 1 1 calc R U . . .
C59 C 0.9993(6) 0.0125(3) 0.2386(4) 0.062(2) Uani 1 1 d . . . . .
H59A H 1.021020 -0.025682 0.250126 0.094 Uiso 1 1 calc R U . . .
H59B H 0.938283 0.020667 0.259232 0.094 Uiso 1 1 calc R U . . .
H59C H 1.048347 0.040059 0.252507 0.094 Uiso 1 1 calc R U . . .
C55 C 0.7107(5) 0.1376(3) 0.0707(4) 0.0421(18) Uani 1 1 d . . . . .
H55 H 0.685683 0.098529 0.062159 0.051 Uiso 1 1 calc R U . . .
C10 C 0.6792(6) 0.1895(3) 0.5700(3) 0.0428(18) Uani 1 1 d . . . . .
H10 H 0.681962 0.213706 0.605757 0.051 Uiso 1 1 calc R U . . .
C25 C 0.7962(4) -0.0787(3) 0.3675(3) 0.0386(17) Uani 1 1 d . . . . .
H25 H 0.804581 -0.037038 0.361334 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7262(5) 0.1998(3) 0.3531(4) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.677839 0.210224 0.381853 0.057 Uiso 1 1 calc R U . . .
C5 C 0.7895(6) 0.2383(3) 0.3255(4) 0.057(2) Uani 1 1 d . . . . .
H5 H 0.788399 0.277832 0.333723 0.069 Uiso 1 1 calc R U . . .
C44 C 0.8837(7) -0.1758(4) 0.0834(5) 0.078(3) Uani 1 1 d . . . . .
H44A H 0.816879 -0.175228 0.097426 0.116 Uiso 1 1 calc R U . . .
H44B H 0.928146 -0.177194 0.120253 0.116 Uiso 1 1 calc R U . . .
H44C H 0.893621 -0.209243 0.056975 0.116 Uiso 1 1 calc R U . . .
C6 C 0.8515(6) 0.2142(3) 0.2866(3) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.899065 0.234339 0.264267 0.061 Uiso 1 1 calc R U . . .
C18 C 0.9319(5) 0.1319(4) 0.4688(4) 0.074(3) Uani 1 1 d . . . . .
H18A H 0.910879 0.158241 0.435404 0.110 Uiso 1 1 calc R U . . .
H18B H 0.986784 0.109620 0.454380 0.110 Uiso 1 1 calc R U . . .
H18C H 0.951553 0.153240 0.506703 0.110 Uiso 1 1 calc R U . . .
C14 C 0.4379(5) 0.1949(3) 0.4327(4) 0.057(2) Uani 1 1 d . . . . .
H14A H 0.419213 0.212018 0.472617 0.086 Uiso 1 1 calc R U . . .
H14B H 0.379868 0.186987 0.406528 0.086 Uiso 1 1 calc R U . . .
H14C H 0.479896 0.221000 0.410219 0.086 Uiso 1 1 calc R U . . .
Cl1 Cl 1.13395(12) 0.25279(7) 0.22707(8) 0.0371(4) Uani 1 1 d . . . . .
Cl2 Cl 1.15137(15) 0.20343(10) 0.41898(12) 0.0713(6) Uani 1 1 d . . . . .
Cl4 Cl 1.1662(3) -0.16951(16) 0.15385(18) 0.1588(18) Uani 1 1 d . . . . .
Cl5 Cl 1.1681(3) -0.11533(18) 0.2757(2) 0.1654(17) Uani 1 1 d . . . . .
Cl3 Cl 1.1867(3) 0.10239(15) 0.3504(2) 0.192(3) Uani 1 1 d . . . . .
C61 C 1.1221(6) 0.1632(3) 0.3509(4) 0.056(2) Uani 1 1 d . . . . .
H61A H 1.052202 0.154261 0.349922 0.067 Uiso 1 1 calc R U . . .
H61B H 1.136087 0.185594 0.312767 0.067 Uiso 1 1 calc R U . . .
C56 C 0.7157(7) 0.1679(4) 0.0074(5) 0.089(4) Uani 1 1 d . . . . .
H56A H 0.740920 0.206223 0.014080 0.134 Uiso 1 1 calc R U . . .
H56B H 0.650740 0.169995 -0.012292 0.134 Uiso 1 1 calc R U . . .
H56C H 0.758503 0.147014 -0.020333 0.134 Uiso 1 1 calc R U . . .
C57 C 0.6416(6) 0.1660(4) 0.1172(6) 0.095(4) Uani 1 1 d . . . . .
H57A H 0.635837 0.142170 0.154780 0.142 Uiso 1 1 calc R U . . .
H57B H 0.577755 0.170875 0.096708 0.142 Uiso 1 1 calc R U . . .
H57C H 0.667558 0.203067 0.129742 0.142 Uiso 1 1 calc R U . . .
C27 C 0.8626(6) -0.1091(4) 0.3226(6) 0.093(4) Uani 1 1 d . . . . .
H27A H 0.859448 -0.149911 0.330135 0.140 Uiso 1 1 calc R U . . .
H27B H 0.929135 -0.095896 0.329816 0.140 Uiso 1 1 calc R U . . .
H27C H 0.841860 -0.101007 0.278845 0.140 Uiso 1 1 calc R U . . .
C26 C 0.8228(6) -0.0924(5) 0.4354(5) 0.099(4) Uani 1 1 d . . . . .
H26A H 0.791208 -0.065512 0.463292 0.149 Uiso 1 1 calc R U . . .
H26B H 0.893127 -0.089828 0.441884 0.149 Uiso 1 1 calc R U . . .
H26C H 0.801435 -0.130886 0.445125 0.149 Uiso 1 1 calc R U . . .
C62 C 1.2318(7) -0.1403(4) 0.2125(6) 0.096(4) Uani 1 1 d . . . . .
H62A H 1.269045 -0.108450 0.194994 0.115 Uiso 1 1 calc R U . . .
H62B H 1.279090 -0.168674 0.228521 0.115 Uiso 1 1 calc R U . . .
C63 C 0.4003(10) 0.2170(6) 0.2450(7) 0.103(4) Uani 0.776(5) 1 d D U P A 1
H63A H 0.419870 0.243554 0.279209 0.124 Uiso 0.776(5) 1 calc R U P A 1
H63B H 0.329280 0.212040 0.245769 0.124 Uiso 0.776(5) 1 calc R U P A 1
Cl6 Cl 0.4587(3) 0.15056(18) 0.25735(19) 0.0993(14) Uani 0.776(5) 1 d D U P A 1
Cl7 Cl 0.4339(3) 0.24507(18) 0.1700(3) 0.135(2) Uani 0.776(5) 1 d D U P A 1
C63A C 0.442(4) 0.188(2) 0.2186(13) 0.120(5) Uani 0.224(5) 1 d D U P A 2
H63C H 0.393911 0.206543 0.189563 0.144 Uiso 0.224(5) 1 calc R U P A 2
H63D H 0.481107 0.162173 0.193289 0.144 Uiso 0.224(5) 1 calc R U P A 2
Cl6A Cl 0.3788(14) 0.1481(7) 0.2755(8) 0.133(5) Uani 0.224(5) 1 d D U P A 2
Cl7A Cl 0.5188(12) 0.2412(8) 0.2526(9) 0.155(6) Uani 0.224(5) 1 d D U P A 2


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 C31 2.011(6) . ?
Au1 C1 2.020(6) . ?
S2 C36 1.691(6) . ?
S2 C33 1.709(6) . ?
S1 C6 1.710(7) . ?
S1 C3 1.719(6) . ?
N3 N2 1.325(6) . ?
N3 C1 1.364(7) . ?
N3 C19 1.450(7) . ?
C31 N6 1.371(7) . ?
C31 C32 1.403(8) . ?
C46 C42 1.520(8) . ?
C46 C48 1.524(9) . ?
C46 C47 1.530(9) . ?
C46 H46 1.0000 . ?
C1 C2 1.384(8) . ?
N4 N5 1.330(6) . ?
N4 C32 1.368(7) . ?
N4 C37 1.454(7) . ?
N6 N5 1.339(6) . ?
N6 C49 1.456(7) . ?
N2 N1 1.322(6) . ?
N1 C2 1.368(7) . ?
N1 C7 1.451(7) . ?
C24 C19 1.384(8) . ?
C24 C23 1.409(8) . ?
C24 C28 1.516(8) . ?
C58 C60 1.501(9) . ?
C58 C54 1.513(8) . ?
C58 C59 1.526(10) . ?
C58 H58 1.0000 . ?
C28 C29 1.531(8) . ?
C28 C30 1.534(9) . ?
C28 H28 1.0000 . ?
C19 C20 1.417(8) . ?
C8 C7 1.399(8) . ?
C8 C9 1.406(8) . ?
C8 C13 1.509(8) . ?
C32 C33 1.459(7) . ?
C42 C37 1.388(8) . ?
C42 C41 1.393(8) . ?
C2 C3 1.461(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C49 C54 1.389(8) . ?
C49 C50 1.393(8) . ?
C3 C4 1.359(9) . ?
C23 C22 1.378(9) . ?
C23 H23 0.9500 . ?
C38 C37 1.392(7) . ?
C38 C39 1.394(8) . ?
C38 C43 1.513(8) . ?
C39 C40 1.376(9) . ?
C39 H39 0.9500 . ?
C33 C34 1.455(8) . ?
C7 C12 1.403(9) . ?
C20 C21 1.373(8) . ?
C20 C25 1.523(9) . ?
C50 C51 1.397(8) . ?
C50 C55 1.516(9) . ?
C9 C10 1.385(9) . ?
C9 H9 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C43 C45 1.510(8) . ?
C43 C44 1.521(9) . ?
C43 H43 1.0000 . ?
C13 C15 1.523(9) . ?
C13 C14 1.529(9) . ?
C13 H13 1.0000 . ?
C35 C36 1.349(8) . ?
C35 C34 1.432(8) . ?
C35 H35 0.9500 . ?
C34 H34 0.9500 . ?
C12 C11 1.395(9) . ?
C12 C16 1.500(9) . ?
C36 H36 0.9500 . ?
C53 C52 1.369(9) . ?
C53 C54 1.401(8) . ?
C53 H53 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C40 C41 1.388(9) . ?
C40 H40 0.9500 . ?
C11 C10 1.367(10) . ?
C11 H11 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C22 C21 1.372(9) . ?
C22 H22 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C52 C51 1.374(9) . ?
C52 H52 0.9500 . ?
C51 H51 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C16 C18 1.510(10) . ?
C16 C17 1.547(11) . ?
C16 H16 1.0000 . ?
C41 H41 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C21 H21 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C55 C56 1.524(11) . ?
C55 C57 1.547(11) . ?
C55 H55 1.0000 . ?
C10 H10 0.9500 . ?
C25 C26 1.511(10) . ?
C25 C27 1.522(10) . ?
C25 H25 1.0000 . ?
C4 C5 1.405(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.333(10) . ?
C5 H5 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C6 H6 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Cl2 C61 1.764(8) . ?
Cl4 C62 1.667(11) . ?
Cl5 C62 1.727(13) . ?
Cl3 C61 1.693(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 Cl6 1.782(14) . ?
C63 Cl7 1.796(15) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63A Cl6A 1.780(16) . ?
C63A Cl7A 1.784(18) . ?
C63A H63C 0.9900 . ?
C63A H63D 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
C31 Au1 C1 178.5(2) . . ?
C36 S2 C33 92.6(3) . . ?
C6 S1 C3 91.3(3) . . ?
N2 N3 C1 115.9(5) . . ?
N2 N3 C19 117.7(4) . . ?
C1 N3 C19 126.3(5) . . ?
N6 C31 C32 101.9(5) . . ?
N6 C31 Au1 122.9(4) . . ?
C32 C31 Au1 135.0(4) . . ?
C42 C46 C48 110.1(5) . . ?
C42 C46 C47 112.3(5) . . ?
C48 C46 C47 111.2(5) . . ?
C42 C46 H46 107.7 . . ?
C48 C46 H46 107.7 . . ?
C47 C46 H46 107.7 . . ?
N3 C1 C2 102.0(5) . . ?
N3 C1 Au1 124.9(4) . . ?
C2 C1 Au1 133.1(4) . . ?
N5 N4 C32 113.0(4) . . ?
N5 N4 C37 117.4(4) . . ?
C32 N4 C37 129.4(5) . . ?
N5 N6 C31 115.7(4) . . ?
N5 N6 C49 116.3(4) . . ?
C31 N6 C49 128.0(5) . . ?
N1 N2 N3 102.6(4) . . ?
N2 N1 C2 112.5(5) . . ?
N2 N1 C7 118.8(5) . . ?
C2 N1 C7 128.6(5) . . ?
N4 N5 N6 102.6(4) . . ?
C19 C24 C23 116.7(5) . . ?
C19 C24 C28 123.1(5) . . ?
C23 C24 C28 120.2(5) . . ?
C60 C58 C54 111.9(5) . . ?
C60 C58 C59 112.4(6) . . ?
C54 C58 C59 110.2(5) . . ?
C60 C58 H58 107.4 . . ?
C54 C58 H58 107.4 . . ?
C59 C58 H58 107.4 . . ?
C24 C28 C29 112.0(5) . . ?
C24 C28 C30 110.0(5) . . ?
C29 C28 C30 111.4(5) . . ?
C24 C28 H28 107.8 . . ?
C29 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C24 C19 C20 123.5(5) . . ?
C24 C19 N3 117.7(5) . . ?
C20 C19 N3 118.7(5) . . ?
C7 C8 C9 115.9(6) . . ?
C7 C8 C13 122.7(5) . . ?
C9 C8 C13 121.3(6) . . ?
N4 C32 C31 106.8(5) . . ?
N4 C32 C33 125.2(5) . . ?
C31 C32 C33 128.0(5) . . ?
C37 C42 C41 116.4(5) . . ?
C37 C42 C46 121.8(5) . . ?
C41 C42 C46 121.7(5) . . ?
N1 C2 C1 106.9(5) . . ?
N1 C2 C3 123.1(5) . . ?
C1 C2 C3 129.8(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C54 C49 C50 124.9(5) . . ?
C54 C49 N6 117.3(5) . . ?
C50 C49 N6 117.8(5) . . ?
C4 C3 C2 131.0(6) . . ?
C4 C3 S1 111.1(5) . . ?
C2 C3 S1 117.8(4) . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C37 C38 C39 116.0(5) . . ?
C37 C38 C43 122.7(5) . . ?
C39 C38 C43 121.3(5) . . ?
C40 C39 C38 121.7(6) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C34 C33 C32 128.6(5) . . ?
C34 C33 S2 111.9(4) . . ?
C32 C33 S2 119.4(4) . . ?
C8 C7 C12 124.6(6) . . ?
C8 C7 N1 118.1(5) . . ?
C12 C7 N1 117.3(5) . . ?
C21 C20 C19 117.0(6) . . ?
C21 C20 C25 121.8(6) . . ?
C19 C20 C25 121.2(5) . . ?
C49 C50 C51 116.4(6) . . ?
C49 C50 C55 123.1(5) . . ?
C51 C50 C55 120.5(6) . . ?
C10 C9 C8 121.0(6) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C43 C38 111.8(5) . . ?
C45 C43 C44 111.7(6) . . ?
C38 C43 C44 110.3(6) . . ?
C45 C43 H43 107.6 . . ?
C38 C43 H43 107.6 . . ?
C44 C43 H43 107.6 . . ?
C8 C13 C15 110.1(5) . . ?
C8 C13 C14 113.4(5) . . ?
C15 C13 C14 110.2(6) . . ?
C8 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C36 C35 C34 115.6(5) . . ?
C36 C35 H35 122.2 . . ?
C34 C35 H35 122.2 . . ?
C35 C34 C33 107.5(5) . . ?
C35 C34 H34 126.3 . . ?
C33 C34 H34 126.3 . . ?
C11 C12 C7 115.8(6) . . ?
C11 C12 C16 121.0(6) . . ?
C7 C12 C16 123.2(6) . . ?
C42 C37 C38 124.7(5) . . ?
C42 C37 N4 118.4(5) . . ?
C38 C37 N4 116.9(5) . . ?
C35 C36 S2 112.4(5) . . ?
C35 C36 H36 123.8 . . ?
S2 C36 H36 123.8 . . ?
C52 C53 C54 121.7(6) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C39 C40 C41 120.0(6) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C10 C11 C12 122.0(6) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C21 C22 C23 121.4(6) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C53 C52 C51 120.8(6) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C51 C50 120.7(6) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C16 C18 112.7(7) . . ?
C12 C16 C17 109.7(6) . . ?
C18 C16 C17 111.6(6) . . ?
C12 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C40 C41 C42 121.1(6) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C49 C54 C53 115.4(5) . . ?
C49 C54 C58 124.3(5) . . ?
C53 C54 C58 120.3(5) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C22 C21 C20 121.1(6) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C50 C55 C56 111.0(6) . . ?
C50 C55 C57 109.6(6) . . ?
C56 C55 C57 113.6(8) . . ?
C50 C55 H55 107.5 . . ?
C56 C55 H55 107.5 . . ?
C57 C55 H55 107.5 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C26 C25 C27 111.0(8) . . ?
C26 C25 C20 109.8(6) . . ?
C27 C25 C20 111.8(6) . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C20 C25 H25 108.0 . . ?
C3 C4 C5 112.3(6) . . ?
C3 C4 H4 123.9 . . ?
C5 C4 H4 123.9 . . ?
C6 C5 C4 113.5(7) . . ?
C6 C5 H5 123.2 . . ?
C4 C5 H5 123.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C5 C6 S1 111.8(5) . . ?
C5 C6 H6 124.1 . . ?
S1 C6 H6 124.1 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Cl3 C61 Cl2 110.8(4) . . ?
Cl3 C61 H61A 109.5 . . ?
Cl2 C61 H61A 109.5 . . ?
Cl3 C61 H61B 109.5 . . ?
Cl2 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl4 C62 Cl5 116.1(6) . . ?
Cl4 C62 H62A 108.3 . . ?
Cl5 C62 H62A 108.3 . . ?
Cl4 C62 H62B 108.3 . . ?
Cl5 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
Cl6 C63 Cl7 109.1(8) . . ?
Cl6 C63 H63A 109.9 . . ?
Cl7 C63 H63A 109.9 . . ?
Cl6 C63 H63B 109.9 . . ?
Cl7 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
Cl6A C63A Cl7A 113.6(14) . . ?
Cl6A C63A H63C 108.9 . . ?
Cl7A C63A H63C 108.9 . . ?
Cl6A C63A H63D 108.8 . . ?
Cl7A C63A H63D 108.8 . . ?
H63C C63A H63D 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
N2 N3 C1 C2 0.2(6) . . . . ?
C19 N3 C1 C2 179.5(5) . . . . ?
N2 N3 C1 Au1 179.1(4) . . . . ?
C19 N3 C1 Au1 -1.5(8) . . . . ?
C32 C31 N6 N5 0.6(6) . . . . ?
Au1 C31 N6 N5 176.8(4) . . . . ?
C32 C31 N6 C49 -178.7(5) . . . . ?
Au1 C31 N6 C49 -2.6(8) . . . . ?
C1 N3 N2 N1 0.2(6) . . . . ?
C19 N3 N2 N1 -179.2(4) . . . . ?
N3 N2 N1 C2 -0.5(6) . . . . ?
N3 N2 N1 C7 -178.4(5) . . . . ?
C32 N4 N5 N6 0.1(6) . . . . ?
C37 N4 N5 N6 -174.5(4) . . . . ?
C31 N6 N5 N4 -0.4(6) . . . . ?
C49 N6 N5 N4 179.0(4) . . . . ?
C19 C24 C28 C29 -126.6(6) . . . . ?
C23 C24 C28 C29 53.2(8) . . . . ?
C19 C24 C28 C30 109.0(7) . . . . ?
C23 C24 C28 C30 -71.2(7) . . . . ?
C23 C24 C19 C20 1.9(8) . . . . ?
C28 C24 C19 C20 -178.3(5) . . . . ?
C23 C24 C19 N3 178.8(5) . . . . ?
C28 C24 C19 N3 -1.4(8) . . . . ?
N2 N3 C19 C24 82.7(6) . . . . ?
C1 N3 C19 C24 -96.7(7) . . . . ?
N2 N3 C19 C20 -100.2(6) . . . . ?
C1 N3 C19 C20 80.4(7) . . . . ?
N5 N4 C32 C31 0.3(6) . . . . ?
C37 N4 C32 C31 174.0(5) . . . . ?
N5 N4 C32 C33 179.5(5) . . . . ?
C37 N4 C32 C33 -6.7(9) . . . . ?
N6 C31 C32 N4 -0.5(6) . . . . ?
Au1 C31 C32 N4 -175.9(4) . . . . ?
N6 C31 C32 C33 -179.7(5) . . . . ?
Au1 C31 C32 C33 4.8(9) . . . . ?
C48 C46 C42 C37 95.2(7) . . . . ?
C47 C46 C42 C37 -140.3(6) . . . . ?
C48 C46 C42 C41 -83.0(7) . . . . ?
C47 C46 C42 C41 41.4(8) . . . . ?
N2 N1 C2 C1 0.6(7) . . . . ?
C7 N1 C2 C1 178.3(5) . . . . ?
N2 N1 C2 C3 -174.8(5) . . . . ?
C7 N1 C2 C3 2.9(9) . . . . ?
N3 C1 C2 N1 -0.4(6) . . . . ?
Au1 C1 C2 N1 -179.3(4) . . . . ?
N3 C1 C2 C3 174.5(6) . . . . ?
Au1 C1 C2 C3 -4.3(10) . . . . ?
N5 N6 C49 C54 -92.0(6) . . . . ?
C31 N6 C49 C54 87.3(7) . . . . ?
N5 N6 C49 C50 87.4(6) . . . . ?
C31 N6 C49 C50 -93.3(7) . . . . ?
N1 C2 C3 C4 -35.0(10) . . . . ?
C1 C2 C3 C4 150.8(7) . . . . ?
N1 C2 C3 S1 141.2(5) . . . . ?
C1 C2 C3 S1 -33.0(9) . . . . ?
C6 S1 C3 C4 0.1(6) . . . . ?
C6 S1 C3 C2 -176.8(5) . . . . ?
C19 C24 C23 C22 -1.6(9) . . . . ?
C28 C24 C23 C22 178.6(6) . . . . ?
C37 C38 C39 C40 1.6(8) . . . . ?
C43 C38 C39 C40 -178.0(5) . . . . ?
N4 C32 C33 C34 -10.2(9) . . . . ?
C31 C32 C33 C34 168.9(6) . . . . ?
N4 C32 C33 S2 172.8(4) . . . . ?
C31 C32 C33 S2 -8.1(8) . . . . ?
C36 S2 C33 C34 -0.1(4) . . . . ?
C36 S2 C33 C32 177.3(5) . . . . ?
C9 C8 C7 C12 0.5(9) . . . . ?
C13 C8 C7 C12 -176.8(6) . . . . ?
C9 C8 C7 N1 179.4(5) . . . . ?
C13 C8 C7 N1 2.1(9) . . . . ?
N2 N1 C7 C8 -84.1(7) . . . . ?
C2 N1 C7 C8 98.4(7) . . . . ?
N2 N1 C7 C12 94.9(7) . . . . ?
C2 N1 C7 C12 -82.6(8) . . . . ?
C24 C19 C20 C21 -1.3(9) . . . . ?
N3 C19 C20 C21 -178.2(5) . . . . ?
C24 C19 C20 C25 -179.7(6) . . . . ?
N3 C19 C20 C25 3.4(8) . . . . ?
C54 C49 C50 C51 1.0(9) . . . . ?
N6 C49 C50 C51 -178.3(5) . . . . ?
C54 C49 C50 C55 -177.2(6) . . . . ?
N6 C49 C50 C55 3.5(9) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
C13 C8 C9 C10 177.8(6) . . . . ?
C37 C38 C43 C45 -124.4(7) . . . . ?
C39 C38 C43 C45 55.2(8) . . . . ?
C37 C38 C43 C44 110.7(7) . . . . ?
C39 C38 C43 C44 -69.7(8) . . . . ?
C7 C8 C13 C15 99.0(7) . . . . ?
C9 C8 C13 C15 -78.1(8) . . . . ?
C7 C8 C13 C14 -137.0(6) . . . . ?
C9 C8 C13 C14 45.9(8) . . . . ?
C36 C35 C34 C33 0.0(7) . . . . ?
C32 C33 C34 C35 -177.1(5) . . . . ?
S2 C33 C34 C35 0.1(6) . . . . ?
C8 C7 C12 C11 -1.6(10) . . . . ?
N1 C7 C12 C11 179.4(6) . . . . ?
C8 C7 C12 C16 179.7(6) . . . . ?
N1 C7 C12 C16 0.8(10) . . . . ?
C41 C42 C37 C38 1.0(8) . . . . ?
C46 C42 C37 C38 -177.3(5) . . . . ?
C41 C42 C37 N4 -178.2(5) . . . . ?
C46 C42 C37 N4 3.5(8) . . . . ?
C39 C38 C37 C42 -2.2(8) . . . . ?
C43 C38 C37 C42 177.4(5) . . . . ?
C39 C38 C37 N4 177.0(5) . . . . ?
C43 C38 C37 N4 -3.3(8) . . . . ?
N5 N4 C37 C42 -93.9(6) . . . . ?
C32 N4 C37 C42 92.6(7) . . . . ?
N5 N4 C37 C38 86.8(6) . . . . ?
C32 N4 C37 C38 -86.7(7) . . . . ?
C34 C35 C36 S2 -0.1(7) . . . . ?
C33 S2 C36 C35 0.1(5) . . . . ?
C38 C39 C40 C41 0.0(9) . . . . ?
C7 C12 C11 C10 1.9(10) . . . . ?
C16 C12 C11 C10 -179.4(7) . . . . ?
C24 C23 C22 C21 0.8(10) . . . . ?
C54 C53 C52 C51 2.0(9) . . . . ?
C53 C52 C51 C50 -1.9(10) . . . . ?
C49 C50 C51 C52 0.4(9) . . . . ?
C55 C50 C51 C52 178.7(6) . . . . ?
C11 C12 C16 C18 -59.6(9) . . . . ?
C7 C12 C16 C18 119.0(7) . . . . ?
C11 C12 C16 C17 65.4(9) . . . . ?
C7 C12 C16 C17 -116.0(8) . . . . ?
C39 C40 C41 C42 -1.2(9) . . . . ?
C37 C42 C41 C40 0.7(9) . . . . ?
C46 C42 C41 C40 179.1(6) . . . . ?
C50 C49 C54 C53 -0.9(9) . . . . ?
N6 C49 C54 C53 178.3(5) . . . . ?
C50 C49 C54 C58 179.9(6) . . . . ?
N6 C49 C54 C58 -0.8(8) . . . . ?
C52 C53 C54 C49 -0.6(9) . . . . ?
C52 C53 C54 C58 178.6(6) . . . . ?
C60 C58 C54 C49 115.5(7) . . . . ?
C59 C58 C54 C49 -118.7(7) . . . . ?
C60 C58 C54 C53 -63.6(8) . . . . ?
C59 C58 C54 C53 62.2(8) . . . . ?
C23 C22 C21 C20 -0.2(10) . . . . ?
C19 C20 C21 C22 0.4(9) . . . . ?
C25 C20 C21 C22 178.7(6) . . . . ?
C49 C50 C55 C56 -122.1(7) . . . . ?
C51 C50 C55 C56 59.7(9) . . . . ?
C49 C50 C55 C57 111.6(8) . . . . ?
C51 C50 C55 C57 -66.6(9) . . . . ?
C12 C11 C10 C9 -1.1(11) . . . . ?
C8 C9 C10 C11 -0.2(10) . . . . ?
C21 C20 C25 C26 -78.8(9) . . . . ?
C19 C20 C25 C26 99.5(8) . . . . ?
C21 C20 C25 C27 44.8(9) . . . . ?
C19 C20 C25 C27 -136.9(7) . . . . ?
C2 C3 C4 C5 176.3(7) . . . . ?
S1 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 0.0(11) . . . . ?
C4 C5 C6 S1 0.1(10) . . . . ?
C3 S1 C6 C5 -0.1(7) . . . . ?

