#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:24:54 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/86/7718697.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718697
loop_
_publ_author_name
'Zhang, Jingli'
'Xu, Xingyu'
'Yan, Xiaoyu'
_publ_section_title
;
 Au-involving chalcogen bond in 4-(2-chalcophenyl)-1,2,3-triazolylidene
 Au(i) complexes: synthesis, characterization, and photophysical
 properties
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              9576
_journal_page_last               9583
_journal_paper_doi               10.1039/D4DT03508A
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C29.8 H36.9 Au Cl N3 S0.95'
_chemical_formula_weight         699.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-05-14 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                107.881(3)
_cell_angle_beta                 102.790(3)
_cell_angle_gamma                108.608(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1390(10)
_cell_length_b                   13.1189(13)
_cell_length_c                   13.2117(13)
_cell_measurement_reflns_used    3271
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.6505
_cell_measurement_theta_min      2.3145
_cell_volume                     1482.3(3)
_computing_cell_refinement       'SAINT V8.41'
_computing_data_collection
'Bruker BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-4'
_computing_data_reduction        'SAINT V8.41'
_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
;
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22690
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.228
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.142
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_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_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5368
_refine_ls_number_restraints     425
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0537P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4028
_reflns_number_total             5368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03508a2.cif
_cod_data_source_block           mo_xr2024164_03_02_2saucl_2_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7718697--7718703.cif.'
_cod_original_formula_sum        'C29.80 H36.90 Au Cl N3 S0.95'
_cod_database_code               7718697
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.627
_shelx_estimated_absorpt_t_max   0.783
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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_
_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'
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_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_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) . . . . ?
