#------------------------------------------------------------------------------
#$Date: 2021-11-30 12:40:32 +0200 (Tue, 30 Nov 2021) $
#$Revision: 270942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565460.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_1565460
loop_
_publ_author_name
'Tang, Haiming'
'Saunders, Graham C.'
'Ma, Xiaochuan'
'Henderson, William'
_publ_section_title
;
 Pyrrole thioamide complexes of the d8 metals platinum(II), palladium(II)
 and gold(III)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119282
_journal_paper_doi               10.1016/j.ica.2019.119282
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C25 H22 Au N3 S, 0.75(C H2 Cl2)'
_chemical_formula_sum            'C25.75 H23.5 Au Cl1.5 N3 S'
_chemical_formula_weight         657.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_cell_angle_alpha                118.107(5)
_cell_angle_beta                 98.606(4)
_cell_angle_gamma                105.272(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3271(5)
_cell_length_b                   12.0211(6)
_cell_length_c                   12.2148(5)
_cell_measurement_reflns_used    7563
_cell_measurement_temperature    111(15)
_cell_measurement_theta_max      73.9180
_cell_measurement_theta_min      4.1770
_cell_volume                     1221.73(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      111(15)
_diffrn_detector_area_resol_mean 10.7110
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.9680
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -112.00  -10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.3695  -57.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.3695   77.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       39.3695  -99.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169  -45.0000  -90.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega   77.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169   61.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
  6 omega   42.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169 -111.0000  150.0000 67

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   57.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169  -30.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169  -45.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
  9 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169  -94.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169  -30.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
 11 omega   57.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169   15.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
 12 omega   23.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169  -94.0000   30.0000 83

#__ type_ start__ end____ width___ exp.time_
 13 omega   23.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169  -94.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
 14 omega   35.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169  178.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
 15 omega -118.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.3695  -77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 16 omega -113.00  -10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.3695  -57.0000  -30.0000 103

#__ type_ start__ end____ width___ exp.time_
 17 omega -116.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.3695  -37.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
 18 omega  -35.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       39.3695  -57.0000  150.0000 104

#__ type_ start__ end____ width___ exp.time_
 19 omega -162.00  -49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  120.0000 113

#__ type_ start__ end____ width___ exp.time_
 20 omega   74.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169   77.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
 21 omega   74.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169   77.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 22 omega   74.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169   77.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
 23 omega   80.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169   45.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 24 omega   74.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169   77.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 25 omega   33.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3169  -45.0000  150.0000 44
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0218394000
_diffrn_orient_matrix_UB_12      0.0389039000
_diffrn_orient_matrix_UB_13      0.1428871000
_diffrn_orient_matrix_UB_21      0.0516083000
_diffrn_orient_matrix_UB_22      -0.1168077000
_diffrn_orient_matrix_UB_23      -0.0272678000
_diffrn_orient_matrix_UB_31      0.1534039000
_diffrn_orient_matrix_UB_32      0.0978618000
_diffrn_orient_matrix_UB_33      0.0405492000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13537
_diffrn_reflns_theta_full        73.7219
_diffrn_reflns_theta_max         73.72
_diffrn_reflns_theta_min         4.27
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.762
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.7864
_exptl_crystal_description       block
_exptl_crystal_F_000             634.0710
_exptl_crystal_size_max          0.1039
_exptl_crystal_size_mid          0.0615
_exptl_crystal_size_min          0.0454
_refine_diff_density_max         4.4368
_refine_diff_density_min         -2.2165
_refine_diff_density_rms         0.2389
_refine_ls_d_res_high            0.8031
_refine_ls_d_res_low             10.3595
_refine_ls_goodness_of_fit_ref   1.0369
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0369
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0880P)²+3.1670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4433
_reflns_number_total             4783
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ICA-2020-502-119282.cif
_cod_data_source_block           crystal28
_cod_original_cell_volume        1221.73(13)
_cod_database_code               1565460
_chemical_oxdiff_formula         C25H22AuN3S
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C40(0.75) H40a(0.75) H40b(0.75) Cl2(0.75) Cl1(0.75)
3.a Secondary CH2 refined with riding coordinates:
 C26(H26a,H26b), C40(H40a,H40b)
3.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C24(H24), C35(H35), C21(H21), C23(H23), C34(H34), C33(H33),
 C22(H22), C16(H16), C12(H12), C15(H15), C2(H2), C14(H14), C13(H13)
3.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C5(H5a,H5b,H5c)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Au1 Au 0.44707(2) 0.71072(2) 0.22058(2) 0.02108(12) Uani 1.000000 .
S1 S 0.65009(17) 0.87976(16) 0.26934(15) 0.0245(3) Uani 1.000000 .
C9 C 0.7047(7) 0.9692(6) 0.4458(6) 0.0212(12) Uani 1.000000 .
C31 C 0.3991(7) 0.6464(7) 0.0267(6) 0.0231(13) Uani 1.000000 .
N4 N 0.2432(6) 0.5749(5) 0.1732(5) 0.0212(11) Uani 1.000000 .
C32 C 0.4378(8) 0.7345(8) -0.0162(7) 0.0302(15) Uani 1.000000 .
H32 H 0.4802(8) 0.8282(8) 0.0437(7) 0.0362(18) Uiso 1.000000 R
C24 C 0.0488(7) 0.3670(7) 0.0329(7) 0.0274(14) Uani 1.000000 .
H24 H 0.0091(7) 0.2800(7) -0.0426(7) 0.0329(17) Uiso 1.000000 R
C35 C 0.3078(8) 0.4550(8) -0.1960(7) 0.0308(15) Uani 1.000000 .
H35 H 0.2632(8) 0.3614(8) -0.2563(7) 0.0370(18) Uiso 1.000000 R
C30 C 0.3316(7) 0.5060(7) -0.0626(6) 0.0253(13) Uani 1.000000 .
C25 C 0.1876(7) 0.4500(7) 0.0646(7) 0.0258(14) Uani 1.000000 .
C21 C 0.1657(7) 0.6233(7) 0.2512(6) 0.0235(13) Uani 1.000000 .
H21 H 0.2059(7) 0.7119(7) 0.3243(6) 0.0282(15) Uiso 1.000000 R
C23 C -0.0316(7) 0.4127(7) 0.1130(7) 0.0285(14) Uani 1.000000 .
H23 H -0.1244(7) 0.3566(7) 0.0925(7) 0.0342(17) Uiso 1.000000 R
C34 C 0.3494(8) 0.5412(9) -0.2392(7) 0.0345(16) Uani 1.000000 .
H34 H 0.3349(8) 0.5055(9) -0.3282(7) 0.041(2) Uiso 1.000000 R
C33 C 0.4128(7) 0.6815(8) -0.1509(7) 0.0340(16) Uani 1.000000 .
H33 H 0.4386(7) 0.7399(8) -0.1805(7) 0.0407(19) Uiso 1.000000 R
C22 C 0.0286(7) 0.5426(7) 0.2234(7) 0.0280(14) Uani 1.000000 .
H22 H -0.0233(7) 0.5754(7) 0.2786(7) 0.0336(17) Uiso 1.000000 R
N1 N 0.5199(6) 0.7729(6) 0.4148(5) 0.0218(11) Uani 1.000000 .
N2 N 0.8090(6) 1.0854(6) 0.5164(5) 0.0260(12) Uani 1.000000 .
C4 C 0.6294(7) 0.8980(7) 0.4989(6) 0.0231(13) Uani 1.000000 .
C11 C 0.8819(7) 1.1522(7) 0.4615(7) 0.0259(13) Uani 1.000000 .
C16 C 0.8188(8) 1.2152(7) 0.4116(7) 0.0291(14) Uani 1.000000 .
H16 H 0.7249(8) 1.2043(7) 0.4052(7) 0.0349(17) Uiso 1.000000 R
C12 C 1.0196(8) 1.1651(8) 0.4671(8) 0.0318(15) Uani 1.000000 .
H12 H 1.0608(8) 1.1206(8) 0.4975(8) 0.0381(18) Uiso 1.000000 R
C3 C 0.6621(7) 0.9251(7) 0.6250(7) 0.0259(13) Uani 1.000000 .
C6 C 0.7779(8) 1.0480(8) 0.7461(7) 0.0338(16) Uani 1.000000 .
H6a H 0.862(2) 1.073(4) 0.7239(14) 0.051(2) Uiso 1.000000 GR
H6b H 0.747(3) 1.123(2) 0.780(3) 0.051(2) Uiso 1.000000 GR
H6c H 0.799(4) 1.026(2) 0.811(2) 0.051(2) Uiso 1.000000 GR
C1 C 0.4879(7) 0.7173(7) 0.4872(7) 0.0264(14) Uani 1.000000 .
C15 C 0.8962(8) 1.2946(7) 0.3712(8) 0.0329(15) Uani 1.000000 .
H15 H 0.8546(8) 1.3381(7) 0.3396(8) 0.0395(18) Uiso 1.000000 R
C2 C 0.5725(7) 0.8085(8) 0.6153(7) 0.0311(15) Uani 1.000000 .
H2 H 0.5707(7) 0.7952(8) 0.6842(7) 0.0373(18) Uiso 1.000000 R
C14 C 1.0343(8) 1.3081(8) 0.3785(8) 0.0352(16) Uani 1.000000 .
H14 H 1.0855(8) 1.3599(8) 0.3506(8) 0.0422(19) Uiso 1.000000 R
C13 C 1.0979(8) 1.2450(7) 0.4273(8) 0.0341(16) Uani 1.000000 .
H13 H 1.1918(8) 1.2557(7) 0.4334(8) 0.0410(19) Uiso 1.000000 R
C26 C 0.2819(7) 0.4091(7) -0.0163(7) 0.0245(13) Uani 1.000000 .
H26a H 0.2307(7) 0.3169(7) -0.0918(7) 0.0293(15) Uiso 1.000000 R
H26b H 0.3637(7) 0.4100(7) 0.0353(7) 0.0293(15) Uiso 1.000000 R
C5 C 0.3804(7) 0.5749(7) 0.4288(7) 0.0294(14) Uani 1.000000 .
H5a H 0.2872(9) 0.5766(12) 0.421(5) 0.044(2) Uiso 1.000000 GR
H5b H 0.385(4) 0.5153(14) 0.344(2) 0.044(2) Uiso 1.000000 GR
H5c H 0.401(4) 0.542(2) 0.485(3) 0.044(2) Uiso 1.000000 GR
C40 C 0.8213(11) 0.9814(11) 0.0686(10) 0.035(2) Uani 0.750000 .
H40a H 0.9153(11) 1.0531(11) 0.1152(10) 0.042(3) Uiso 0.750000 R
H40b H 0.7961(11) 0.9495(11) 0.1251(10) 0.042(3) Uiso 0.750000 R
Cl2 Cl 0.6990(3) 1.0494(3) 0.0354(3) 0.0380(5) Uani 0.750000 .
Cl1 Cl 0.8246(3) 0.8484(3) -0.0722(3) 0.0460(6) Uani 0.750000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Au -4.01093 7.72879 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.0657997131
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6 1 -3 0.0340 6.0220 1.4485 -2.5806 -0.1809 0.2120 0.9609
-3 4 4 0.0168 -3.1334 4.1925 3.8714 0.6478 -0.7570 0.0866
-6 -2 2 0.0301 -5.8599 -1.7761 2.3237 0.1350 -0.1583 -0.9785
3 -4 -4 0.0703 3.2846 -4.1274 -3.9214 -0.6492 0.7585 -0.0591
5 -1 3 0.0453 4.9586 -1.1246 3.3493 0.5431 0.2959 0.7864
-1 -6 7 0.0403 -0.6660 -5.8164 7.3852 0.8144 0.4437 -0.3719
-5 0 -2 0.0161 -5.3263 -0.2680 -1.6597 -0.3639 -0.1983 -0.9106
1 6 -7 0.0036 1.1487 5.8406 -7.2347 -0.7814 -0.4257 0.4544
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
C31 Au1 S1 90.71(19) . .
N4 Au1 S1 170.68(16) . .
N4 Au1 C31 87.1(2) . .
N1 Au1 S1 85.07(15) . .
N1 Au1 C31 172.7(2) . .
N1 Au1 N4 98.0(2) . .
C9 S1 Au1 99.4(2) . .
N2 C9 S1 120.7(5) . .
C4 C9 S1 115.6(5) . .
C4 C9 N2 123.7(6) . .
C32 C31 Au1 122.9(5) . .
C30 C31 Au1 116.3(5) . .
C30 C31 C32 120.6(6) . .
C25 N4 Au1 121.3(4) . .
C21 N4 Au1 117.0(4) . .
C21 N4 C25 121.5(6) . .
H32 C32 C31 120.1(4) . .
C33 C32 C31 119.7(7) . .
C33 C32 H32 120.1(4) . .
C25 C24 H24 119.8(4) . .
C23 C24 H24 119.8(4) . .
C23 C24 C25 120.5(6) . .
C30 C35 H35 119.6(4) . .
C34 C35 H35 119.6(4) . .
C34 C35 C30 120.9(7) . .
C35 C30 C31 118.9(6) . .
C26 C30 C31 120.8(6) . .
C26 C30 C35 120.2(6) . .
C24 C25 N4 119.2(6) . .
C26 C25 N4 116.8(6) . .
C26 C25 C24 124.1(6) . .
H21 C21 N4 119.7(4) . .
C22 C21 N4 120.6(6) . .
C22 C21 H21 119.7(4) . .
H23 C23 C24 120.6(4) . .
C22 C23 C24 118.8(6) . .
C22 C23 H23 120.6(4) . .
H34 C34 C35 119.8(4) . .
C33 C34 C35 120.4(7) . .
C33 C34 H34 119.8(4) . .
C34 C33 C32 119.5(7) . .
H33 C33 C32 120.3(4) . .
H33 C33 C34 120.3(4) . .
C23 C22 C21 119.4(6) . .
H22 C22 C21 120.3(4) . .
H22 C22 C23 120.3(4) . .
C4 N1 Au1 117.9(4) . .
C1 N1 Au1 135.2(5) . .
C1 N1 C4 106.8(6) . .
C11 N2 C9 122.5(6) . .
N1 C4 C9 119.3(6) . .
C3 C4 C9 129.6(6) . .
C3 C4 N1 110.4(6) . .
C16 C11 N2 120.0(6) . .
C12 C11 N2 120.1(6) . .
C12 C11 C16 119.7(6) . .
H16 C16 C11 119.9(4) . .
C15 C16 C11 120.3(7) . .
C15 C16 H16 119.9(4) . .
H12 C12 C11 119.8(4) . .
C13 C12 C11 120.3(7) . .
C13 C12 H12 119.8(4) . .
C6 C3 C4 127.9(6) . .
C2 C3 C4 105.2(6) . .
C2 C3 C6 126.7(6) . .
H6a C6 C3 109.5 . .
H6b C6 C3 109.5 . .
H6b C6 H6a 109.5 . .
H6c C6 C3 109.5 . .
H6c C6 H6a 109.5 . .
H6c C6 H6b 109.5 . .
C2 C1 N1 108.9(6) . .
C5 C1 N1 123.4(6) . .
C5 C1 C2 127.6(6) . .
H15 C15 C16 120.2(4) . .
C14 C15 C16 119.6(7) . .
C14 C15 H15 120.2(4) . .
C1 C2 C3 108.6(6) . .
H2 C2 C3 125.7(4) . .
H2 C2 C1 125.7(4) . .
H14 C14 C15 119.7(4) . .
C13 C14 C15 120.6(7) . .
C13 C14 H14 119.7(4) . .
C14 C13 C12 119.5(7) . .
H13 C13 C12 120.3(4) . .
H13 C13 C14 120.3(4) . .
C25 C26 C30 111.1(5) . .
H26a C26 C30 109.4(4) . .
H26a C26 C25 109.4(4) . .
H26b C26 C30 109.4(4) . .
H26b C26 C25 109.4(4) . .
H26b C26 H26a 108.0 . .
H5a C5 C1 109.5 . .
H5b C5 C1 109.5 . .
H5b C5 H5a 109.5 . .
H5c C5 C1 109.5 . .
H5c C5 H5a 109.5 . .
H5c C5 H5b 109.5 . .
H40b C40 H40a 107.9 . .
Cl2 C40 H40a 109.1(4) . .
Cl2 C40 H40b 109.1(3) . .
Cl1 C40 H40a 109.1(3) . .
Cl1 C40 H40b 109.1(3) . .
Cl1 C40 Cl2 112.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 S1 2.2630(15) .
Au1 C31 2.043(6) .
Au1 N4 2.090(5) .
Au1 N1 2.062(5) .
S1 C9 1.803(6) .
C9 N2 1.284(8) .
C9 C4 1.443(9) .
C31 C32 1.385(10) .
C31 C30 1.394(10) .
N4 C25 1.336(9) .
N4 C21 1.356(8) .
C32 H32 0.9300 .
C32 C33 1.406(10) .
C24 H24 0.9300 .
C24 C25 1.385(10) .
C24 C23 1.387(10) .
C35 H35 0.9300 .
C35 C30 1.396(9) .
C35 C34 1.374(11) .
C30 C26 1.528(9) .
C25 C26 1.500(9) .
C21 H21 0.9300 .
C21 C22 1.372(9) .
C23 H23 0.9300 .
C23 C22 1.378(10) .
C34 H34 0.9300 .
C34 C33 1.389(12) .
C33 H33 0.9300 .
C22 H22 0.9300 .
N1 C4 1.377(9) .
N1 C1 1.366(8) .
N2 C11 1.415(8) .
C4 C3 1.381(9) .
C11 C16 1.394(10) .
C11 C12 1.377(10) .
C16 H16 0.9300 .
C16 C15 1.397(10) .
C12 H12 0.9300 .
C12 C13 1.400(10) .
C3 C6 1.510(9) .
C3 C2 1.401(10) .
C6 H6a 0.9600 .
C6 H6b 0.9600 .
C6 H6c 0.9600 .
C1 C2 1.373(10) .
C1 C5 1.511(10) .
C15 H15 0.9300 .
C15 C14 1.377(11) .
C2 H2 0.9300 .
C14 H14 0.9300 .
C14 C13 1.390(11) .
C13 H13 0.9300 .
C26 H26a 0.9700 .
C26 H26b 0.9700 .
C5 H5a 0.9600 .
C5 H5b 0.9600 .
C5 H5c 0.9600 .
C40 H40a 0.9700 .
C40 H40b 0.9700 .
C40 Cl2 1.769(10) .
C40 Cl1 1.724(11) .
