#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:24:54 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/86/7718699.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_7718699
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_moiety         'C38 H42 Au N3 S'
_chemical_formula_sum            'C38 H42 Au N3 S'
_chemical_formula_weight         769.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-10-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-12-08 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6980(4)
_cell_length_b                   16.9130(4)
_cell_length_c                   17.0560(4)
_cell_measurement_reflns_used    4098
_cell_measurement_temperature    116.45(10)
_cell_measurement_theta_max      27.5000
_cell_measurement_theta_min      3.2010
_cell_volume                     3374.50(16)
_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'
_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_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_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
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_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_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_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0403
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03508a2.cif
_cod_data_source_block           exp_8011
_cod_depositor_comments
'Adding full bibliography for 7718697--7718703.cif.'
_cod_original_cell_volume        3374.51(16)
_cod_database_code               7718699
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.427
_shelx_estimated_absorpt_t_min   0.330
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . .
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'
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_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_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) . . . . ?
