#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:24:54 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300753 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/86/7718698.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_7718698
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            'C34 H39 Au Cl N3 S'
_chemical_formula_weight         754.16
_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_date
;
'Wed Jun 29 12:19:50 2022'
;
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-03-04 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                93.583(3)
_cell_angle_beta                 107.583(4)
_cell_angle_gamma                111.135(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5521(4)
_cell_length_b                   11.9537(5)
_cell_length_c                   14.4742(6)
_cell_measurement_reflns_used    6355
_cell_measurement_temperature    117(2)
_cell_measurement_theta_max      25.5720
_cell_measurement_theta_min      3.0690
_cell_volume                     1592.90(13)
_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_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20578
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.926
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84427
_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_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.210
_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_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     293
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0368
_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)+(0.0183P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5473
_reflns_number_total             6232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03508a2.cif
_cod_data_source_block           exp_8068
_cod_depositor_comments
'Adding full bibliography for 7718697--7718703.cif.'
_cod_original_cell_volume        1592.90(12)
_cod_database_code               7718698
_shelx_shelxl_version_number     2019/2
_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
_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   0.263
_shelx_estimated_absorpt_t_max   0.433
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 0.00821(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_
_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 178.58(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_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_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) . . . . ?
