# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ni(HOEttzdt)2
_database_code_depnum_ccdc_archive 'CCDC 1989996'
loop_
_audit_author_name
_audit_author_address
'Vincent DORCET'
;ISCR University of Rennes
France
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;

_audit_creation_date             2019-04-02T15:15:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C5 H5 N Ni0.50 O S4'
_chemical_formula_moiety         'C5 H5 N Ni0.50 O S4'
_chemical_formula_weight         252.69

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.0235(3)
_cell_length_b                   27.1171(19)
_cell_length_c                   6.1914(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.475(2)
_cell_angle_gamma                90
_cell_volume                     842.62(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1748
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27.15
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  0.979

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.6361  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
#------------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      0.110745
_diffrn_orient_matrix_ub_12      -0.030261
_diffrn_orient_matrix_ub_13      0.025357
_diffrn_orient_matrix_ub_21      0.161177
_diffrn_orient_matrix_ub_22      0.021048
_diffrn_orient_matrix_ub_23      0.028427
_diffrn_orient_matrix_ub_31      -0.038183
_diffrn_orient_matrix_ub_32      0.001076
_diffrn_orient_matrix_ub_33      0.157114
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_number            4281
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             1920
_reflns_number_gt                1523
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+0.3343P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1920
_refine_ls_number_parameters     107
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.094
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.085

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.3995(6) 1.06165(12) -0.2216(5) 0.0296(7) Uani 1 1 d . . . . .
C2 C 0.3631(5) 1.08823(12) -0.0320(5) 0.0292(7) Uani 1 1 d . . . . .
C3 C 0.6550(5) 1.13662(12) -0.1787(5) 0.0300(7) Uani 1 1 d . . . . .
C4 C 1.0079(6) 1.18362(15) -0.4497(6) 0.0426(9) Uani 1 1 d . . . . .
H4A H 1.1928 1.194 -0.4375 0.051 Uiso 1 1 calc R U . . .
H4B H 1.0038 1.1497 -0.4991 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8605(7) 1.21555(17) -0.6151(6) 0.0487(10) Uani 1 1 d . . . . .
H5A H 0.8661 1.2495 -0.5657 0.058 Uiso 1 1 calc R U . . .
H5B H 0.9512 1.214 -0.75 0.058 Uiso 1 1 calc R U . . .
N1 N 0.5127(4) 1.13091(10) -0.0077(4) 0.0338(6) Uani 1 1 d . . . . .
O1 O 0.5910(4) 1.20143(11) -0.6537(4) 0.0526(7) Uani 1 1 d . . . . .
H1 H 0.5819(6) 1.1738(14) -0.755(5) 0.079 Uiso 1 1 calc R U . . .
S1 S 0.24008(16) 1.00840(3) -0.27667(14) 0.0342(2) Uani 1 1 d . . . . .
S2 S 0.14510(15) 1.06725(3) 0.15063(13) 0.0349(2) Uani 1 1 d . . . . .
S3 S 0.62314(16) 1.09214(3) -0.37920(14) 0.0376(2) Uani 1 1 d . . . . .
S4 S 0.86722(16) 1.18686(3) -0.18707(14) 0.0407(2) Uani 1 1 d . . . . .
Ni1 Ni 0 1 0 0.02867(18) Uani 1 2 d S . P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.396(4) . ?
C1 S1 1.679(3) . ?
C1 S3 1.730(3) . ?
C2 N1 1.385(4) . ?
C2 S2 1.705(3) . ?
C3 N1 1.312(4) . ?
C3 S4 1.732(3) . ?
C3 S3 1.733(3) . ?
C4 C5 1.510(5) . ?
C4 S4 1.803(3) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C5 O1 1.417(4) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
O1 H1 0.98(5) . ?
S1 Ni1 2.1492(8) . ?
S2 Ni1 2.1605(9) . ?
Ni1 S1 2.1492(8) 3_575 ?
Ni1 S2 2.1605(9) 3_575 ?

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
C2 C1 S1 122.4(2) . . ?
C2 C1 S3 109.9(2) . . ?
S1 C1 S3 127.7(2) . . ?
N1 C2 C1 115.6(3) . . ?
N1 C2 S2 124.6(2) . . ?
C1 C2 S2 119.8(2) . . ?
N1 C3 S4 118.3(2) . . ?
N1 C3 S3 117.3(2) . . ?
S4 C3 S3 124.32(18) . . ?
C5 C4 S4 112.5(2) . . ?
C5 C4 H4A 109.1 . . ?
S4 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
S4 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
O1 C5 C4 113.4(3) . . ?
O1 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
O1 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C3 N1 C2 108.9(3) . . ?
C5 O1 H1 109.5 . . ?
C1 S1 Ni1 102.02(11) . . ?
C2 S2 Ni1 102.11(12) . . ?
C1 S3 C3 88.31(15) . . ?
C3 S4 C4 104.74(17) . . ?
S1 Ni1 S1 180.00(2) . 3_575 ?
S1 Ni1 S2 86.32(3) . 3_575 ?
S1 Ni1 S2 93.67(3) 3_575 3_575 ?
S1 Ni1 S2 93.68(3) . . ?
S1 Ni1 S2 86.33(3) 3_575 . ?
S2 Ni1 S2 180.00(3) 3_575 . ?

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
S1 C1 C2 N1 178.7(2) . . . . ?
S3 C1 C2 N1 -1.7(3) . . . . ?
S1 C1 C2 S2 -1.3(4) . . . . ?
S3 C1 C2 S2 178.33(16) . . . . ?
S4 C4 C5 O1 -62.2(4) . . . . ?
S4 C3 N1 C2 -178.6(2) . . . . ?
S3 C3 N1 C2 -0.2(3) . . . . ?
C1 C2 N1 C3 1.2(4) . . . . ?
S2 C2 N1 C3 -178.8(2) . . . . ?
C2 C1 S1 Ni1 1.1(3) . . . . ?
S3 C1 S1 Ni1 -178.45(18) . . . . ?
N1 C2 S2 Ni1 -179.3(2) . . . . ?
C1 C2 S2 Ni1 0.7(3) . . . . ?
C2 C1 S3 C3 1.2(2) . . . . ?
S1 C1 S3 C3 -179.2(2) . . . . ?
N1 C3 S3 C1 -0.7(3) . . . . ?
S4 C3 S3 C1 177.7(2) . . . . ?
N1 C3 S4 C4 -176.6(2) . . . . ?
S3 C3 S4 C4 5.0(3) . . . . ?
C5 C4 S4 C3 95.7(3) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Au(HOEttzdt)2
_database_code_depnum_ccdc_archive 'CCDC 1989997'
loop_
_audit_author_name
_audit_author_address
'Vincent DORCET'
;ISCR University of Rennes
France
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C10 H10 Au N2 O2 S8'
_chemical_formula_sum            'C10 H10 Au N2 O2 S8'
_chemical_formula_weight         643.65
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.9715(6)
_cell_length_b                   27.272(3)
_cell_length_c                   6.1720(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.722(5)
_cell_angle_gamma                90
_cell_volume                     836.43(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    5667
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.44
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.556
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             614
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    9.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_T_max  0.676

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0397
_diffrn_reflns_av_uneti/neti     0.0323
_diffrn_reflns_number            9054
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.988
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             1914
_reflns_number_gt                1766
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+12.5336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1914
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.468
_refine_ls_restrained_S_all      1.468
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.033
_refine_diff_density_min         -3.075
_refine_diff_density_rms         0.235

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.0060 '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_
_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 1.0000 0.5000 0.5000 0.01395(14) Uani 1 2 d S . P . .
S1 S 0.8245(5) 0.42989(8) 0.3373(3) 0.0174(5) Uani 1 1 d . . . . .
S2 S 0.7477(5) 0.48815(7) 0.8053(3) 0.0152(4) Uani 1 1 d . . . . .
S3 S 0.3598(5) 0.40431(8) 0.8913(4) 0.0164(4) Uani 1 1 d . . . . .
S4 S 0.1015(5) 0.31165(8) 0.6913(4) 0.0190(5) Uani 1 1 d . . . . .
C1 C 0.5863(18) 0.4355(3) 0.7290(14) 0.0150(17) Uani 1 1 d . . . . .
C2 C 0.6130(17) 0.4111(3) 0.5426(15) 0.0150(17) Uani 1 1 d . . . . .
N3 N 0.4569(14) 0.3687(3) 0.5118(12) 0.0135(15) Uani 1 1 d . . . . .
C4 C 0.3177(18) 0.3608(3) 0.6843(14) 0.0142(17) Uani 1 1 d . . . . .
C5 C -0.0403(18) 0.3141(3) 0.9561(13) 0.0173(19) Uani 1 1 d . . . . .
H5A H -0.0394 0.3486 1.0064 0.021 Uiso 1 1 calc R U . . .
H5B H -0.2301 0.3032 0.9446 0.021 Uiso 1 1 calc R U . . .
C6 C 0.108(2) 0.2828(4) 1.1240(15) 0.022(2) Uani 1 1 d . . . . .
H6A H 0.0131 0.2849 1.2625 0.026 Uiso 1 1 calc R U . . .
H6B H 0.1031 0.2482 1.0759 0.026 Uiso 1 1 calc R U . . .
O7 O 0.3785(14) 0.2972(3) 1.1596(11) 0.0239(15) Uani 1 1 d . . . . .
H7 H 0.41(3) 0.325(5) 1.24(2) 0.036 Uiso 1 1 d . U . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 S2 2.317(2) . ?
Au1 S2 2.317(2) 3_766 ?
Au1 S1 2.318(2) . ?
Au1 S1 2.318(2) 3_766 ?
S1 C2 1.748(9) . ?
S2 C1 1.703(9) . ?
S3 C1 1.751(9) . ?
S3 C4 1.751(9) . ?
S4 C4 1.720(9) . ?
S4 C5 1.800(9) . ?
C1 C2 1.340(12) . ?
C2 N3 1.402(10) . ?
N3 C4 1.305(11) . ?
C5 C6 1.515(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O7 1.413(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O7 H7 0.92(13) . ?

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
S2 Au1 S2 180.00(9) . 3_766 ?
S2 Au1 S1 91.79(7) . . ?
S2 Au1 S1 88.21(7) 3_766 . ?
S2 Au1 S1 88.21(7) . 3_766 ?
S2 Au1 S1 91.79(7) 3_766 3_766 ?
S1 Au1 S1 180.00(11) . 3_766 ?
C2 S1 Au1 98.9(3) . . ?
C1 S2 Au1 98.9(3) . . ?
C1 S3 C4 88.7(4) . . ?
C4 S4 C5 104.8(4) . . ?
C2 C1 S2 126.8(7) . . ?
C2 C1 S3 109.3(6) . . ?
S2 C1 S3 123.9(5) . . ?
C1 C2 N3 117.3(8) . . ?
C1 C2 S1 123.6(7) . . ?
N3 C2 S1 119.1(7) . . ?
C4 N3 C2 109.3(7) . . ?
N3 C4 S4 119.7(6) . . ?
N3 C4 S3 115.4(6) . . ?
S4 C4 S3 124.8(5) . . ?
C6 C5 S4 113.9(6) . . ?
C6 C5 H5A 108.8 . . ?
S4 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
S4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
O7 C6 C5 113.0(8) . . ?
O7 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
O7 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 O7 H7 118(8) . . ?

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 S2 C1 C2 0.1(9) . . . . ?
Au1 S2 C1 S3 178.8(5) . . . . ?
C4 S3 C1 C2 -1.1(7) . . . . ?
C4 S3 C1 S2 -179.9(6) . . . . ?
S2 C1 C2 N3 -179.1(6) . . . . ?
S3 C1 C2 N3 2.1(10) . . . . ?
S2 C1 C2 S1 -0.5(12) . . . . ?
S3 C1 C2 S1 -179.3(5) . . . . ?
Au1 S1 C2 C1 0.5(8) . . . . ?
Au1 S1 C2 N3 179.1(6) . . . . ?
C1 C2 N3 C4 -2.2(11) . . . . ?
S1 C2 N3 C4 179.1(6) . . . . ?
C2 N3 C4 S4 178.8(6) . . . . ?
C2 N3 C4 S3 1.3(9) . . . . ?
C5 S4 C4 N3 178.9(7) . . . . ?
C5 S4 C4 S3 -3.8(7) . . . . ?
C1 S3 C4 N3 -0.2(7) . . . . ?
C1 S3 C4 S4 -177.6(6) . . . . ?
C4 S4 C5 C6 -94.0(7) . . . . ?
S4 C5 C6 O7 61.3(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5A S3 0.99 2.62 3.196(10) 117.6 .
C5 H5B O7 0.99 2.39 3.218(12) 140.3 1_455
C6 H6A S4 0.99 2.77 3.590(10) 140.8 1_556
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ph4PAu(HOEttzdt)2
_database_code_depnum_ccdc_archive 'CCDC 1989998'
loop_
_audit_author_name
_audit_author_address
'Vincent DORCET'
;ISCR University of Rennes
France
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
#------------------------------------------------------------------------------#
# Date of experiment: 28 avril 2016                                            #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
[Ph4P][Au(HOEt-tzdt)2]
;
_chemical_formula_moiety         'C10 H10 Au N2 O2 S8, C24 H20 P'
_chemical_formula_sum            'C34 H30 Au N2 O2 P S8'
_chemical_formula_weight         983.01
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.407(2)
_cell_length_b                   18.2569(15)
_cell_length_c                   23.1623(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.355(3)
_cell_angle_gamma                90
_cell_volume                     11048.2(15)
_cell_formula_units_Z            12
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9727
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.45
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0270516
_diffrn_orient_matrix_UB_21      0.0085368
_diffrn_orient_matrix_UB_31      0.0331586
_diffrn_orient_matrix_UB_12      -0.0095615
_diffrn_orient_matrix_UB_22      -0.0535981
_diffrn_orient_matrix_UB_32      0.0059985
_diffrn_orient_matrix_UB_13      0.0255217
_diffrn_orient_matrix_UB_23      -0.0013642
_diffrn_orient_matrix_UB_33      0.0284915


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             5832
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_T_max  0.797

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0688
_diffrn_reflns_av_uneti/neti     0.0598
_diffrn_reflns_number            115068
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.933
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             25275
_reflns_number_gt                16178
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+186.9131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25275
_refine_ls_number_parameters     1302
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1931
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.273
_refine_diff_density_min         -3.744
_refine_diff_density_rms         0.208

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_
_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 -0.03821(2) 0.30852(2) 0.16254(2) 0.03736(11) Uani 1 1 d . . . . .
S1 S -0.10133(11) 0.22524(16) 0.17872(15) 0.0497(7) Uani 1 1 d . . . . .
S2 S -0.07886(10) 0.33626(15) 0.06906(14) 0.0454(7) Uani 1 1 d . . . . .
S3 S -0.17086(12) 0.25589(19) 0.00277(17) 0.0587(8) Uani 1 1 d . . . . .
S4 S -0.25489(16) 0.1486(3) 0.0043(2) 0.0949(15) Uani 1 1 d . . . . .
S5 S 0.02475(10) 0.38995(14) 0.14292(13) 0.0395(6) Uani 1 1 d . . . . .
S6 S 0.00409(10) 0.28253(15) 0.25574(14) 0.0435(6) Uani 1 1 d . . . . .
S7 S 0.10348(10) 0.35496(15) 0.31386(13) 0.0443(6) Uani 1 1 d . . . . .
S8 S 0.19046(11) 0.45681(17) 0.30304(16) 0.0553(8) Uani 1 1 d . . . . .
C1 C -0.1275(4) 0.2701(6) 0.0657(5) 0.043(3) Uani 1 1 d . . . . .
C2 C -0.1375(4) 0.2272(6) 0.1087(6) 0.049(3) Uani 1 1 d . . . . .
N3 N -0.1806(3) 0.1815(5) 0.0962(5) 0.055(3) Uani 1 1 d . . . . .
C4 C -0.2012(4) 0.1907(7) 0.0422(7) 0.057(3) Uani 1 1 d . . . . .
C5 C -0.2767(5) 0.0948(9) 0.0611(8) 0.086(5) Uani 1 1 d . . . . .
H5A H -0.273358 0.042022 0.052472 0.103 Uiso 1 1 calc R U . . .
H5B H -0.255261 0.105345 0.098878 0.103 Uiso 1 1 calc R U . . .
C6 C -0.3317(6) 0.1124(10) 0.0652(8) 0.084(5) Uani 1 1 d . . . . .
H6A H -0.343396 0.081283 0.095694 0.100 Uiso 1 1 calc R U . . .
H6B H -0.334219 0.164133 0.077208 0.100 Uiso 1 1 calc R U . . .
O7 O -0.3641(4) 0.1012(5) 0.0122(5) 0.074(3) Uani 1 1 d . . . . .
H7 H -0.372067 0.056708 0.008824 0.111 Uiso 1 1 calc R U . . .
C8 C 0.0548(3) 0.3435(5) 0.2557(5) 0.034(2) Uani 1 1 d . . . . .
C9 C 0.0642(4) 0.3870(5) 0.2113(5) 0.035(2) Uani 1 1 d . . . . .
N10 N 0.1086(3) 0.4286(4) 0.2191(4) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.1333(4) 0.4166(6) 0.2714(5) 0.043(3) Uani 1 1 d . . . . .
C12 C 0.1720(7) 0.5536(10) 0.2918(11) 0.056(6) Uani 0.622(15) 1 d D U P A 1
H12A H 0.135653 0.556831 0.274040 0.067 Uiso 0.622(15) 1 calc R U P A 1
H12B H 0.175933 0.579237 0.329860 0.067 Uiso 0.622(15) 1 calc R U P A 1
C13 C 0.2047(10) 0.5896(16) 0.2529(13) 0.099(10) Uani 0.622(15) 1 d D U P A 1
H13A H 0.203424 0.560864 0.216478 0.119 Uiso 0.622(15) 1 calc R U P A 1
H13B H 0.191151 0.639137 0.242403 0.119 Uiso 0.622(15) 1 calc R U P A 1
O14 O 0.2550(6) 0.5953(12) 0.2794(14) 0.115(7) Uani 0.622(15) 1 d D U P A 1
H14 H 0.261499 0.561501 0.303910 0.172 Uiso 0.622(15) 1 calc R U P A 1
C12B C 0.2110(13) 0.5083(14) 0.2408(15) 0.057(9) Uani 0.378(15) 1 d D U P A 2
H12C H 0.248377 0.516947 0.246803 0.069 Uiso 0.378(15) 1 calc R U P A 2
H12D H 0.201043 0.482398 0.203311 0.069 Uiso 0.378(15) 1 calc R U P A 2
C13B C 0.1818(15) 0.578(2) 0.243(2) 0.078(12) Uani 0.378(15) 1 d D U P A 2
H13C H 0.175241 0.599992 0.203387 0.094 Uiso 0.378(15) 1 calc R U P A 2
H13D H 0.148395 0.567981 0.255754 0.094 Uiso 0.378(15) 1 calc R U P A 2
O14B O 0.2087(11) 0.6284(16) 0.2810(19) 0.115(7) Uani 0.378(15) 1 d D U P A 2
H14B H 0.239740 0.616534 0.287141 0.172 Uiso 0.378(15) 1 calc R U P A 2
Au2 Au 0.73339(2) 0.71953(2) 0.51183(2) 0.03716(11) Uani 1 1 d . . . . .
S11 S 0.69012(11) 0.61897(15) 0.54237(12) 0.0409(6) Uani 1 1 d . . . . .
S12 S 0.67823(11) 0.72692(16) 0.42412(12) 0.0439(6) Uani 1 1 d . . . . .
S13 S 0.58993(11) 0.62081(16) 0.38153(12) 0.0441(6) Uani 1 1 d . . . . .
S14 S 0.53321(13) 0.48272(17) 0.40698(15) 0.0538(8) Uani 1 1 d . . . . .
S15 S 0.77540(15) 0.81890(18) 0.47916(14) 0.0595(9) Uani 1 1 d . . . . .
S16 S 0.78898(10) 0.71611(15) 0.59960(12) 0.0393(6) Uani 1 1 d . . . . .
S17 S 0.87872(12) 0.82258(16) 0.63645(14) 0.0500(7) Uani 1 1 d . . . . .
S18 S 0.93704(14) 0.95520(17) 0.60383(18) 0.0642(9) Uani 1 1 d . . . . .
C21 C 0.6390(4) 0.6525(6) 0.4328(5) 0.037(2) Uani 1 1 d . . . . .
C22 C 0.6429(4) 0.6082(5) 0.4809(5) 0.034(2) Uani 1 1 d . . . . .
N23 N 0.6089(3) 0.5511(4) 0.4789(4) 0.0348(18) Uani 1 1 d . . . . .
C24 C 0.5788(4) 0.5509(6) 0.4285(5) 0.042(2) Uani 1 1 d . . . . .
C25 C 0.4735(7) 0.5318(13) 0.4156(9) 0.108(3) Uani 1 1 d . . . . .
H25A H 0.471243 0.540706 0.457312 0.129 Uiso 1 1 calc R U . . .
H25B H 0.471472 0.579283 0.394765 0.129 Uiso 1 1 calc R U . . .
C26 C 0.4305(8) 0.4793(13) 0.3882(8) 0.108(3) Uani 1 1 d . . . . .
H26A H 0.440147 0.427774 0.397356 0.129 Uiso 1 1 calc R U . . .
H26B H 0.398159 0.490125 0.403329 0.129 Uiso 1 1 calc R U . . .
O27 O 0.4251(6) 0.4913(8) 0.3289(5) 0.108(3) Uani 1 1 d . . . . .
H27 H 0.428789 0.536168 0.322524 0.161 Uiso 1 1 calc R U . . .
C28 C 0.8282(4) 0.7898(5) 0.5882(5) 0.039(2) Uani 1 1 d . . . . .
C29 C 0.8239(4) 0.8310(6) 0.5384(5) 0.040(2) Uani 1 1 d . . . . .
N30 N 0.8592(4) 0.8869(5) 0.5364(5) 0.056(3) Uani 1 1 d . . . . .
C31 C 0.8892(5) 0.8886(6) 0.5850(6) 0.050(3) Uani 1 1 d . . . . .
C32 C 0.9882(6) 0.9165(8) 0.5674(8) 0.076(4) Uani 1 1 d . . . . .
H32A H 0.973613 0.899445 0.527882 0.092 Uiso 1 1 calc R U . . .
H32B H 1.013787 0.955030 0.563030 0.092 Uiso 1 1 calc R U . . .
C33 C 1.0140(6) 0.8536(8) 0.6017(8) 0.079(5) Uani 1 1 d . . . . .
H33A H 0.988255 0.814930 0.604846 0.095 Uiso 1 1 calc R U . . .
H33B H 1.040207 0.832751 0.579857 0.095 Uiso 1 1 calc R U . . .
O34 O 1.0378(4) 0.8726(7) 0.6588(5) 0.088(3) Uani 1 1 d . . . . .
H34 H 1.063754 0.898539 0.656512 0.132 Uiso 1 1 calc R U . . .
Au3 Au 0.57562(2) 0.21739(2) 0.30690(2) 0.04072(12) Uani 1 1 d . . . . .
S21 S 0.52315(14) 0.30785(16) 0.33585(13) 0.0519(8) Uani 1 1 d . . . . .
S22 S 0.52379(11) 0.20370(17) 0.21695(12) 0.0434(6) Uani 1 1 d . . . . .
S23 S 0.42776(12) 0.29386(17) 0.17299(12) 0.0461(7) Uani 1 1 d . . . . .
S24 S 0.35851(17) 0.4180(2) 0.19600(15) 0.0723(11) Uani 1 1 d . . . . .
S25 S 0.62562(12) 0.1214(2) 0.28069(15) 0.0568(8) Uani 1 1 d . . . . .
S26 S 0.62938(14) 0.23463(18) 0.39428(15) 0.0625(10) Uani 1 1 d . . . . .
S27 S 0.72227(14) 0.1377(3) 0.44086(19) 0.0912(16) Uani 1 1 d . . . . .
S28 S 0.78237(18) -0.0080(3) 0.4180(3) 0.1011(16) Uani 1 1 d . . . . .
C41 C 0.4788(4) 0.2715(6) 0.2249(5) 0.039(2) Uani 1 1 d . . . . .
C42 C 0.4780(4) 0.3142(6) 0.2735(4) 0.040(2) Uani 1 1 d . . . . .
N43 N 0.4384(4) 0.3637(5) 0.2698(4) 0.048(2) Uani 1 1 d . . . . .
C44 C 0.4092(5) 0.3594(7) 0.2195(5) 0.051(3) Uani 1 1 d . . . . .
C45 C 0.3119(6) 0.3835(9) 0.2306(10) 0.111(8) Uani 1 1 d . . . . .
H45A H 0.278464 0.402405 0.211547 0.133 Uiso 1 1 calc R U . . .
H45B H 0.311414 0.329527 0.226251 0.133 Uiso 1 1 calc R U . . .
C46 C 0.3187(6) 0.4034(12) 0.2983(10) 0.097(7) Uani 1 1 d . . . . .
H46A H 0.290255 0.381257 0.315719 0.116 Uiso 1 1 calc R U . . .
H46B H 0.351039 0.381450 0.317814 0.116 Uiso 1 1 calc R U . . .
O47 O 0.3197(4) 0.4773(10) 0.3091(6) 0.105(4) Uani 1 1 d . . . . .
H47 H 0.348454 0.488965 0.327324 0.157 Uiso 1 1 calc R U . . .
C48 C 0.6726(4) 0.1629(9) 0.3866(7) 0.066(5) Uani 1 1 d . . . . .
C49 C 0.6715(5) 0.1176(10) 0.3423(6) 0.066(4) Uani 1 1 d . . . . .
N50 N 0.7105(5) 0.0606(8) 0.3464(5) 0.073(4) Uani 1 1 d . . . . .
C51 C 0.7367(5) 0.0635(10) 0.3942(8) 0.079(5) Uani 1 1 d . . . . .
C52 C 0.8266(7) 0.0585(12) 0.4438(8) 0.120(4) Uani 1 1 d D . . . .
H52A H 0.820413 0.105187 0.422194 0.145 Uiso 1 1 calc R U . . .
H52B H 0.827573 0.067454 0.486117 0.145 Uiso 1 1 calc R U . . .
C53 C 0.8786(7) 0.0172(12) 0.4294(7) 0.120(4) Uani 1 1 d D . . . .
H53A H 0.908182 0.033836 0.457548 0.145 Uiso 1 1 calc R U . . .
H53B H 0.874829 -0.036281 0.434470 0.145 Uiso 1 1 calc R U . . .
O54 O 0.8881(6) 0.0318(9) 0.3718(5) 0.120(4) Uani 1 1 d D . . . .
H54 H 0.872855 0.000595 0.348895 0.181 Uiso 1 1 calc R U . . .
P1 P -0.07475(10) 0.08299(15) -0.08409(13) 0.0371(6) Uani 1 1 d . . . . .
C61 C -0.1060(4) 0.0302(6) -0.0336(5) 0.040(2) Uani 1 1 d . . . . .
C62 C -0.1031(4) 0.0524(6) 0.0243(6) 0.050(3) Uani 1 1 d . . . . .
H62 H -0.080803 0.090909 0.039423 0.059 Uiso 1 1 calc R U . . .
C63 C -0.1340(5) 0.0161(7) 0.0598(6) 0.059(3) Uani 1 1 d . . . . .
H63 H -0.131827 0.029469 0.099750 0.070 Uiso 1 1 calc R U . . .
C64 C -0.1669(5) -0.0378(7) 0.0380(7) 0.059(3) Uani 1 1 d . . . . .
H64 H -0.188785 -0.059851 0.062121 0.070 Uiso 1 1 calc R U . . .
C65 C -0.1687(5) -0.0603(7) -0.0187(7) 0.065(4) Uani 1 1 d . . . . .
H65 H -0.190826 -0.099282 -0.033071 0.078 Uiso 1 1 calc R U . . .
C66 C -0.1380(4) -0.0264(7) -0.0558(6) 0.054(3) Uani 1 1 d . . . . .
H66 H -0.139122 -0.042022 -0.095107 0.065 Uiso 1 1 calc R U . . .
C71 C -0.1215(4) 0.1470(6) -0.1184(5) 0.040(2) Uani 1 1 d . . . . .
C72 C -0.1052(4) 0.2089(7) -0.1442(6) 0.053(3) Uani 1 1 d . . . . .
H72 H -0.069690 0.217065 -0.144337 0.063 Uiso 1 1 calc R U . . .
C73 C -0.1411(5) 0.2597(7) -0.1704(7) 0.063(4) Uani 1 1 d . . . . .
H73 H -0.130162 0.302249 -0.188689 0.075 Uiso 1 1 calc R U . . .
C74 C -0.1927(5) 0.2474(8) -0.1692(6) 0.058(3) Uani 1 1 d . . . . .
H74 H -0.217192 0.281640 -0.187217 0.070 Uiso 1 1 calc R U . . .
C75 C -0.2090(4) 0.1868(7) -0.1427(6) 0.054(3) Uani 1 1 d . . . . .
H75 H -0.244447 0.179975 -0.141277 0.065 Uiso 1 1 calc R U . . .
C76 C -0.1741(4) 0.1355(6) -0.1178(5) 0.047(3) Uani 1 1 d . . . . .
H76 H -0.185568 0.092676 -0.100311 0.056 Uiso 1 1 calc R U . . .
C81 C -0.0201(4) 0.1336(5) -0.0500(5) 0.036(2) Uani 1 1 d . . . . .
C82 C 0.0281(4) 0.1226(6) -0.0682(5) 0.042(2) Uani 1 1 d . . . . .
H82 H 0.032152 0.087080 -0.097142 0.050 Uiso 1 1 calc R U . . .
C83 C 0.0696(4) 0.1643(6) -0.0430(5) 0.044(3) Uani 1 1 d . . . . .
H83 H 0.102014 0.157540 -0.055332 0.053 Uiso 1 1 calc R U . . .
C84 C 0.0643(4) 0.2153(6) -0.0005(5) 0.043(3) Uani 1 1 d . . . . .
H84 H 0.093203 0.242560 0.016866 0.052 Uiso 1 1 calc R U . . .
C85 C 0.0169(4) 0.2269(6) 0.0171(6) 0.048(3) Uani 1 1 d . . . . .
H85 H 0.013399 0.262139 0.046395 0.058 Uiso 1 1 calc R U . . .
C86 C -0.0254(4) 0.1870(6) -0.0081(5) 0.044(3) Uani 1 1 d . . . . .
H86 H -0.058053 0.196140 0.003097 0.053 Uiso 1 1 calc R U . . .
C91 C -0.0535(4) 0.0217(6) -0.1364(5) 0.042(3) Uani 1 1 d . . . . .
C92 C -0.0551(4) 0.0431(6) -0.1940(5) 0.047(3) Uani 1 1 d . . . . .
H92 H -0.070786 0.088170 -0.207033 0.056 Uiso 1 1 calc R U . . .
C93 C -0.0336(5) -0.0018(7) -0.2331(7) 0.062(4) Uani 1 1 d . . . . .
H93 H -0.034922 0.012498 -0.272711 0.075 Uiso 1 1 calc R U . . .
C94 C -0.0104(6) -0.0672(8) -0.2136(7) 0.068(4) Uani 1 1 d . . . . .
H94 H 0.004591 -0.097612 -0.239819 0.082 Uiso 1 1 calc R U . . .
C95 C -0.0091(5) -0.0880(7) -0.1561(7) 0.065(4) Uani 1 1 d . . . . .
H95 H 0.006626 -0.133113 -0.143356 0.078 Uiso 1 1 calc R U . . .
C96 C -0.0302(5) -0.0445(7) -0.1164(6) 0.052(3) Uani 1 1 d . . . . .
H96 H -0.028856 -0.059221 -0.076841 0.062 Uiso 1 1 calc R U . . .
P2 P 0.74001(9) 0.91882(14) 0.74704(12) 0.0336(6) Uani 1 1 d . . . . .
C101 C 0.6857(4) 0.8691(5) 0.7117(4) 0.033(2) Uani 1 1 d . . . . .
C102 C 0.6366(4) 0.8842(6) 0.7244(4) 0.036(2) Uani 1 1 d . . . . .
H102 H 0.631351 0.921248 0.751766 0.044 Uiso 1 1 calc R U . . .
C103 C 0.5953(4) 0.8437(6) 0.6961(5) 0.043(3) Uani 1 1 d . . . . .
H103 H 0.561859 0.852797 0.705014 0.052 Uiso 1 1 calc R U . . .
C104 C 0.6021(4) 0.7912(6) 0.6558(5) 0.044(3) Uani 1 1 d . . . . .
H104 H 0.573470 0.765271 0.636319 0.053 Uiso 1 1 calc R U . . .
C105 C 0.6505(5) 0.7760(6) 0.6434(5) 0.046(3) Uani 1 1 d . . . . .
H105 H 0.655218 0.739333 0.615543 0.056 Uiso 1 1 calc R U . . .
C106 C 0.6924(4) 0.8140(6) 0.6716(5) 0.040(2) Uani 1 1 d . . . . .
H106 H 0.725788 0.802587 0.663646 0.049 Uiso 1 1 calc R U . . .
C111 C 0.7190(4) 0.9792(5) 0.7993(5) 0.038(2) Uani 1 1 d . . . . .
C112 C 0.7239(4) 0.9607(6) 0.8583(5) 0.039(2) Uani 1 1 d . . . . .
H112 H 0.741505 0.917224 0.872050 0.047 Uiso 1 1 calc R U . . .
C113 C 0.7030(4) 1.0060(6) 0.8967(5) 0.044(3) Uani 1 1 d . . . . .
H113 H 0.706859 0.994040 0.937042 0.053 Uiso 1 1 calc R U . . .
C114 C 0.6766(4) 1.0688(6) 0.8765(6) 0.046(3) Uani 1 1 d . . . . .
H114 H 0.661460 1.098871 0.902764 0.056 Uiso 1 1 calc R U . . .
C115 C 0.6721(5) 1.0878(7) 0.8178(6) 0.056(3) Uani 1 1 d . . . . .
H115 H 0.654414 1.131237 0.804419 0.067 Uiso 1 1 calc R U . . .
C116 C 0.6930(4) 1.0443(6) 0.7790(5) 0.045(3) Uani 1 1 d . . . . .
H116 H 0.690131 1.057730 0.739016 0.054 Uiso 1 1 calc R U . . .
C121 C 0.7689(4) 0.9711(6) 0.6952(5) 0.039(2) Uani 1 1 d . . . . .
C122 C 0.8050(5) 1.0260(7) 0.7162(6) 0.051(3) Uani 1 1 d . . . . .
H122 H 0.810788 1.038174 0.756557 0.061 Uiso 1 1 calc R U . . .
C123 C 0.8318(5) 1.0618(7) 0.6773(7) 0.060(4) Uani 1 1 d . . . . .
H123 H 0.856628 1.097823 0.691259 0.072 Uiso 1 1 calc R U . . .
C124 C 0.8229(5) 1.0457(8) 0.6193(7) 0.063(4) Uani 1 1 d . . . . .
H124 H 0.841988 1.070048 0.593310 0.076 Uiso 1 1 calc R U . . .
C125 C 0.7863(5) 0.9943(7) 0.5973(6) 0.055(3) Uani 1 1 d . . . . .
H125 H 0.779254 0.984678 0.556626 0.066 Uiso 1 1 calc R U . . .
C126 C 0.7604(4) 0.9576(6) 0.6361(5) 0.044(3) Uani 1 1 d . . . . .
H126 H 0.735856 0.921688 0.621547 0.053 Uiso 1 1 calc R U . . .
C131 C 0.7847(4) 0.8528(6) 0.7806(5) 0.039(2) Uani 1 1 d . . . . .
C132 C 0.8373(4) 0.8599(7) 0.7783(5) 0.048(3) Uani 1 1 d . . . . .
H132 H 0.849880 0.900809 0.759405 0.058 Uiso 1 1 calc R U . . .
C133 C 0.8711(5) 0.8059(7) 0.8044(6) 0.057(3) Uani 1 1 d . . . . .
H133 H 0.906737 0.809857 0.802603 0.068 Uiso 1 1 calc R U . . .
C134 C 0.8527(5) 0.7473(8) 0.8324(6) 0.058(3) Uani 1 1 d . . . . .
H134 H 0.875791 0.711127 0.850029 0.070 Uiso 1 1 calc R U . . .
C135 C 0.8008(5) 0.7407(8) 0.8352(6) 0.062(4) Uani 1 1 d . . . . .
H135 H 0.788329 0.700380 0.854855 0.074 Uiso 1 1 calc R U . . .
C136 C 0.7675(5) 0.7931(7) 0.8092(6) 0.054(3) Uani 1 1 d . . . . .
H136 H 0.731976 0.788219 0.810880 0.064 Uiso 1 1 calc R U . . .
P3 P 0.58425(9) 0.39282(14) 0.08549(11) 0.0307(5) Uani 1 1 d . . . . .
C141 C 0.5536(4) 0.4413(6) 0.1385(4) 0.035(2) Uani 1 1 d . . . . .
C142 C 0.5631(4) 0.4246(6) 0.1975(5) 0.042(2) Uani 1 1 d . . . . .
H142 H 0.587008 0.387437 0.211108 0.050 Uiso 1 1 calc R U . . .
C143 C 0.5374(5) 0.4626(7) 0.2367(5) 0.049(3) Uani 1 1 d . . . . .
H143 H 0.544789 0.452929 0.277395 0.059 Uiso 1 1 calc R U . . .
C144 C 0.5013(5) 0.5143(7) 0.2160(6) 0.054(3) Uani 1 1 d . . . . .
H144 H 0.482729 0.538602 0.242607 0.064 Uiso 1 1 calc R U . . .
C145 C 0.4915(4) 0.5314(7) 0.1576(5) 0.051(3) Uani 1 1 d . . . . .
H145 H 0.466848 0.567783 0.144253 0.061 Uiso 1 1 calc R U . . .
C146 C 0.5176(4) 0.4959(6) 0.1185(5) 0.045(3) Uani 1 1 d . . . . .
H146 H 0.511329 0.508129 0.078204 0.054 Uiso 1 1 calc R U . . .
C151 C 0.6033(4) 0.4597(5) 0.0360(4) 0.030(2) Uani 1 1 d . . . . .
C152 C 0.6232(4) 0.5269(6) 0.0581(5) 0.038(2) Uani 1 1 d . . . . .
H152 H 0.623325 0.538705 0.098071 0.045 Uiso 1 1 calc R U . . .
C153 C 0.6425(4) 0.5754(6) 0.0218(5) 0.045(3) Uani 1 1 d . . . . .
H153 H 0.656297 0.620655 0.037022 0.054 Uiso 1 1 calc R U . . .
C154 C 0.6422(4) 0.5595(6) -0.0368(5) 0.040(2) Uani 1 1 d . . . . .
H154 H 0.656514 0.592986 -0.061353 0.048 Uiso 1 1 calc R U . . .
C155 C 0.6209(4) 0.4942(6) -0.0591(5) 0.039(2) Uani 1 1 d . . . . .
H155 H 0.619380 0.484097 -0.099525 0.047 Uiso 1 1 calc R U . . .
C156 C 0.6017(4) 0.4434(5) -0.0233(4) 0.034(2) Uani 1 1 d . . . . .
H156 H 0.587695 0.398362 -0.038794 0.041 Uiso 1 1 calc R U . . .
C161 C 0.6409(4) 0.3463(6) 0.1181(4) 0.036(2) Uani 1 1 d . . . . .
C162 C 0.6880(4) 0.3617(6) 0.1004(5) 0.040(2) Uani 1 1 d . . . . .
H162 H 0.690677 0.399170 0.072537 0.047 Uiso 1 1 calc R U . . .
C163 C 0.7313(4) 0.3222(7) 0.1238(6) 0.053(3) Uani 1 1 d . . . . .
H163 H 0.763357 0.332751 0.111787 0.063 Uiso 1 1 calc R U . . .
C164 C 0.7278(5) 0.2678(7) 0.1644(6) 0.058(3) Uani 1 1 d . . . . .
H164 H 0.757435 0.240673 0.179787 0.069 Uiso 1 1 calc R U . . .
C165 C 0.6814(5) 0.2527(7) 0.1826(6) 0.056(3) Uani 1 1 d . . . . .
H165 H 0.679459 0.216604 0.211710 0.068 Uiso 1 1 calc R U . . .
C166 C 0.6371(5) 0.2902(6) 0.1583(5) 0.045(3) Uani 1 1 d . . . . .
H166 H 0.604818 0.277662 0.169132 0.054 Uiso 1 1 calc R U . . .
C171 C 0.5413(4) 0.3251(5) 0.0488(4) 0.031(2) Uani 1 1 d . . . . .
C172 C 0.4883(4) 0.3327(6) 0.0449(5) 0.040(2) Uani 1 1 d . . . . .
H172 H 0.474227 0.374459 0.061196 0.048 Uiso 1 1 calc R U . . .
C173 C 0.4563(4) 0.2790(6) 0.0173(5) 0.046(3) Uani 1 1 d . . . . .
H173 H 0.420251 0.284237 0.014622 0.055 Uiso 1 1 calc R U . . .
C174 C 0.4765(4) 0.2184(6) -0.0062(5) 0.042(2) Uani 1 1 d . . . . .
H174 H 0.454418 0.181415 -0.024334 0.050 Uiso 1 1 calc R U . . .
C175 C 0.5283(5) 0.2113(6) -0.0035(5) 0.047(3) Uani 1 1 d . . . . .
H175 H 0.542070 0.169780 -0.020454 0.056 Uiso 1 1 calc R U . . .
C176 C 0.5608(4) 0.2644(6) 0.0240(5) 0.041(2) Uani 1 1 d . . . . .
H176 H 0.596789 0.259039 0.025696 0.049 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 S5 2.324(3) . ?
Au1 S1 2.326(3) . ?
Au1 S2 2.328(3) . ?
Au1 S6 2.331(3) . ?
S1 C2 1.759(14) . ?
S2 C1 1.757(11) . ?
S3 C1 1.736(11) . ?
S3 C4 1.761(14) . ?
S4 C4 1.735(12) . ?
S4 C5 1.802(18) . ?
S5 C9 1.765(11) . ?
S6 C8 1.740(9) . ?
S7 C8 1.735(10) . ?
S7 C11 1.755(11) . ?
S8 C11 1.742(10) . ?
S8 C12 1.842(19) . ?
S8 C12B 1.87(4) . ?
C1 C2 1.325(17) . ?
C2 N3 1.406(13) . ?
N3 C4 1.299(17) . ?
C5 C6 1.50(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O7 1.406(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O7 H7 0.8400 . ?
C8 C9 1.351(14) . ?
C9 N10 1.386(12) . ?
N10 C11 1.308(14) . ?
C12 C13 1.488(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O14 1.38(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O14 H14 0.8400 . ?
C12B C13B 1.497(16) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B O14B 1.39(2) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
O14B H14B 0.8400 . ?
Au2 S15 2.310(3) . ?
Au2 S12 2.325(3) . ?
Au2 S11 2.326(3) . ?
Au2 S16 2.329(3) . ?
S11 C22 1.762(10) . ?
S12 C21 1.737(11) . ?
S13 C21 1.725(11) . ?
S13 C24 1.729(11) . ?
S14 C24 1.754(12) . ?
S14 C25 1.85(2) . ?
S15 C29 1.750(12) . ?
S16 C28 1.742(11) . ?
S17 C28 1.719(12) . ?
S17 C31 1.745(12) . ?
S18 C31 1.762(12) . ?
S18 C32 1.835(16) . ?
C21 C22 1.369(14) . ?
C22 N23 1.373(13) . ?
N23 C24 1.313(13) . ?
C25 C26 1.55(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O27 1.38(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O27 H27 0.8400 . ?
C28 C29 1.367(15) . ?
C29 N30 1.387(15) . ?
N30 C31 1.280(16) . ?
C32 C33 1.50(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O34 1.423(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O34 H34 0.8400 . ?
Au3 S21 2.317(3) . ?
Au3 S26 2.319(3) . ?
Au3 S25 2.327(3) . ?
Au3 S22 2.334(3) . ?
S21 C42 1.738(11) . ?
S22 C41 1.745(11) . ?
S23 C41 1.720(11) . ?
S23 C44 1.728(12) . ?
S24 C45 1.68(2) . ?
S24 C44 1.737(12) . ?
S25 C49 1.734(14) . ?
S26 C48 1.764(17) . ?
S27 C48 1.742(11) . ?
S27 C51 1.806(19) . ?
S28 C52 1.731(17) . ?
S28 C51 1.809(17) . ?
C41 C42 1.370(15) . ?
C42 N43 1.376(14) . ?
N43 C44 1.305(14) . ?
C45 C46 1.60(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O47 1.37(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O47 H47 0.8400 . ?
C48 C49 1.31(2) . ?
C49 N50 1.458(19) . ?
N50 C51 1.22(2) . ?
C52 C53 1.640(17) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O54 1.419(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
O54 H54 0.8400 . ?
P1 C81 1.798(10) . ?
P1 C91 1.798(11) . ?
P1 C71 1.799(11) . ?
P1 C61 1.805(10) . ?
C61 C66 1.387(16) . ?
C61 C62 1.392(17) . ?
C62 C63 1.405(16) . ?
C62 H62 0.9500 . ?
C63 C64 1.362(19) . ?
C63 H63 0.9500 . ?
C64 C65 1.37(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.408(17) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.376(15) . ?
C71 C76 1.407(14) . ?
C72 C73 1.400(17) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(17) . ?
C73 H73 0.9500 . ?
C74 C75 1.365(17) . ?
C74 H74 0.9500 . ?
C75 C76 1.379(16) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.397(15) . ?
C81 C82 1.411(14) . ?
C82 C83 1.391(15) . ?
C82 H82 0.9500 . ?
C83 C84 1.376(16) . ?
C83 H83 0.9500 . ?
C84 C85 1.388(15) . ?
C84 H84 0.9500 . ?
C85 C86 1.389(15) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C92 1.387(16) . ?
C91 C96 1.404(16) . ?
C92 C93 1.400(17) . ?
C92 H92 0.9500 . ?
C93 C94 1.39(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.38(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.392(17) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
P2 C111 1.785(11) . ?
P2 C131 1.785(10) . ?
P2 C121 1.788(11) . ?
P2 C101 1.791(10) . ?
C101 C102 1.398(14) . ?
C101 C106 1.398(14) . ?
C102 C103 1.400(15) . ?
C102 H102 0.9500 . ?
C103 C104 1.367(16) . ?
C103 H103 0.9500 . ?
C104 C105 1.379(16) . ?
C104 H104 0.9500 . ?
C105 C106 1.386(16) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C112 1.395(15) . ?
C111 C116 1.418(15) . ?
C112 C113 1.387(15) . ?
C112 H112 0.9500 . ?
C113 C114 1.388(16) . ?
C113 H113 0.9500 . ?
C114 C115 1.391(18) . ?
C114 H114 0.9500 . ?
C115 C116 1.373(17) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.377(16) . ?
C121 C122 1.421(15) . ?
C122 C123 1.388(17) . ?
C122 H122 0.9500 . ?
C123 C124 1.36(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.389(19) . ?
C124 H124 0.9500 . ?
C125 C126 1.379(15) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.385(16) . ?
C131 C132 1.402(15) . ?
C132 C133 1.407(16) . ?
C132 H132 0.9500 . ?
C133 C134 1.375(19) . ?
C133 H133 0.9500 . ?
C134 C135 1.387(19) . ?
C134 H134 0.9500 . ?
C135 C136 1.377(16) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
P3 C161 1.789(10) . ?
P3 C151 1.796(10) . ?
P3 C141 1.799(10) . ?
P3 C171 1.806(10) . ?
C141 C142 1.386(15) . ?
C141 C146 1.409(15) . ?
C142 C143 1.396(15) . ?
C142 H142 0.9500 . ?
C143 C144 1.378(18) . ?
C143 H143 0.9500 . ?
C144 C145 1.377(18) . ?
C144 H144 0.9500 . ?
C145 C146 1.377(15) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C151 C156 1.400(13) . ?
C151 C152 1.402(13) . ?
C152 C153 1.369(15) . ?
C152 H152 0.9500 . ?
C153 C154 1.387(15) . ?
C153 H153 0.9500 . ?
C154 C155 1.385(15) . ?
C154 H154 0.9500 . ?
C155 C156 1.388(14) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C161 C162 1.394(13) . ?
C161 C166 1.399(14) . ?
C162 C163 1.392(15) . ?
C162 H162 0.9500 . ?
C163 C164 1.378(17) . ?
C163 H163 0.9500 . ?
C164 C165 1.382(18) . ?
C164 H164 0.9500 . ?
C165 C166 1.400(16) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C171 C176 1.382(14) . ?
C171 C172 1.395(14) . ?
C172 C173 1.388(15) . ?
C172 H172 0.9500 . ?
C173 C174 1.375(16) . ?
C173 H173 0.9500 . ?
C174 C175 1.366(16) . ?
C174 H174 0.9500 . ?
C175 C176 1.387(15) . ?
C175 H175 0.9500 . ?
C176 H176 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S5 Au1 S1 177.88(11) . . ?
S5 Au1 S2 85.71(10) . . ?
S1 Au1 S2 92.73(11) . . ?
S5 Au1 S6 92.93(10) . . ?
S1 Au1 S6 88.62(11) . . ?
S2 Au1 S6 178.64(10) . . ?
C2 S1 Au1 98.3(4) . . ?
C1 S2 Au1 97.3(4) . . ?
C1 S3 C4 87.7(6) . . ?
C4 S4 C5 101.4(7) . . ?
C9 S5 Au1 98.7(3) . . ?
C8 S6 Au1 97.7(4) . . ?
C8 S7 C11 89.1(5) . . ?
C11 S8 C12 98.6(7) . . ?
C11 S8 C12B 102.6(11) . . ?
C2 C1 S3 111.3(8) . . ?
C2 C1 S2 126.7(9) . . ?
S3 C1 S2 121.9(8) . . ?
C1 C2 N3 116.0(12) . . ?
C1 C2 S1 124.4(8) . . ?
N3 C2 S1 119.6(10) . . ?
C4 N3 C2 109.6(11) . . ?
N3 C4 S4 128.7(10) . . ?
N3 C4 S3 115.3(9) . . ?
S4 C4 S3 115.9(9) . . ?
C6 C5 S4 110.1(12) . . ?
C6 C5 H5A 109.6 . . ?
S4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
S4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.2 . . ?
O7 C6 C5 112.6(14) . . ?
O7 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
O7 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C6 O7 H7 109.5 . . ?
C9 C8 S7 108.8(7) . . ?
C9 C8 S6 127.1(8) . . ?
S7 C8 S6 124.1(6) . . ?
C8 C9 N10 117.9(9) . . ?
C8 C9 S5 123.4(7) . . ?
N10 C9 S5 118.6(8) . . ?
C11 N10 C9 109.1(9) . . ?
N10 C11 S8 127.2(8) . . ?
N10 C11 S7 115.0(7) . . ?
S8 C11 S7 117.8(7) . . ?
C13 C12 S8 110.1(16) . . ?
C13 C12 H12A 109.6 . . ?
S8 C12 H12A 109.6 . . ?
C13 C12 H12B 109.7 . . ?
S8 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
O14 C13 C12 112(2) . . ?
O14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
O14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 O14 H14 109.5 . . ?
C13B C12B S8 101(3) . . ?
C13B C12B H12C 111.5 . . ?
S8 C12B H12C 111.5 . . ?
C13B C12B H12D 111.5 . . ?
S8 C12B H12D 111.5 . . ?
H12C C12B H12D 109.3 . . ?
O14B C13B C12B 111(2) . . ?
O14B C13B H13C 109.3 . . ?
C12B C13B H13C 109.3 . . ?
O14B C13B H13D 109.4 . . ?
C12B C13B H13D 109.4 . . ?
H13C C13B H13D 108.0 . . ?
C13B O14B H14B 109.5 . . ?
S15 Au2 S12 86.44(11) . . ?
S15 Au2 S11 178.58(11) . . ?
S12 Au2 S11 92.20(10) . . ?
S15 Au2 S16 92.02(11) . . ?
S12 Au2 S16 178.20(10) . . ?
S11 Au2 S16 89.34(10) . . ?
C22 S11 Au2 99.4(4) . . ?
C21 S12 Au2 99.3(4) . . ?
C21 S13 C24 89.6(5) . . ?
C24 S14 C25 100.8(8) . . ?
C29 S15 Au2 100.0(4) . . ?
C28 S16 Au2 99.2(4) . . ?
C28 S17 C31 88.9(6) . . ?
C31 S18 C32 99.8(6) . . ?
C22 C21 S13 108.8(8) . . ?
C22 C21 S12 125.5(8) . . ?
S13 C21 S12 125.7(6) . . ?
C21 C22 N23 116.8(9) . . ?
C21 C22 S11 123.6(8) . . ?
N23 C22 S11 119.6(8) . . ?
C24 N23 C22 109.8(9) . . ?
N23 C24 S13 115.0(8) . . ?
N23 C24 S14 123.8(8) . . ?
S13 C24 S14 121.2(7) . . ?
C26 C25 S14 104.0(15) . . ?
C26 C25 H25A 111.0 . . ?
S14 C25 H25A 111.0 . . ?
C26 C25 H25B 111.0 . . ?
S14 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
O27 C26 C25 105.9(17) . . ?
O27 C26 H26A 110.6 . . ?
C25 C26 H26A 110.6 . . ?
O27 C26 H26B 110.5 . . ?
C25 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
C26 O27 H27 109.5 . . ?
C29 C28 S17 108.6(8) . . ?
C29 C28 S16 125.1(9) . . ?
S17 C28 S16 126.3(6) . . ?
C28 C29 N30 117.3(10) . . ?
C28 C29 S15 123.6(9) . . ?
N30 C29 S15 119.1(9) . . ?
C31 N30 C29 108.8(10) . . ?
N30 C31 S17 116.4(9) . . ?
N30 C31 S18 124.4(10) . . ?
S17 C31 S18 119.2(8) . . ?
C33 C32 S18 111.0(12) . . ?
C33 C32 H32A 109.4 . . ?
S18 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
S18 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
O34 C33 C32 114.2(13) . . ?
O34 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
O34 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 O34 H34 109.5 . . ?
S21 Au3 S26 88.09(13) . . ?
S21 Au3 S25 176.56(12) . . ?
S26 Au3 S25 91.80(14) . . ?
S21 Au3 S22 92.12(10) . . ?
S26 Au3 S22 177.42(11) . . ?
S25 Au3 S22 88.15(11) . . ?
C42 S21 Au3 100.0(4) . . ?
C41 S22 Au3 98.6(4) . . ?
C41 S23 C44 89.6(6) . . ?
C45 S24 C44 101.7(7) . . ?
C49 S25 Au3 99.8(6) . . ?
C48 S26 Au3 97.7(5) . . ?
C48 S27 C51 88.2(9) . . ?
C52 S28 C51 89.1(10) . . ?
C42 C41 S23 109.6(8) . . ?
C42 C41 S22 125.6(8) . . ?
S23 C41 S22 124.8(7) . . ?
C41 C42 N43 115.2(9) . . ?
C41 C42 S21 123.6(9) . . ?
N43 C42 S21 121.2(8) . . ?
C44 N43 C42 111.2(10) . . ?
N43 C44 S23 114.4(9) . . ?
N43 C44 S24 124.9(10) . . ?
S23 C44 S24 120.5(7) . . ?
C46 C45 S24 113.3(11) . . ?
C46 C45 H45A 108.9 . . ?
S24 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
S24 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
O47 C46 C45 113.6(14) . . ?
O47 C46 H46A 108.8 . . ?
C45 C46 H46A 108.8 . . ?
O47 C46 H46B 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C46 O47 H47 109.5 . . ?
C49 C48 S27 109.1(12) . . ?
C49 C48 S26 127.2(9) . . ?
S27 C48 S26 123.6(11) . . ?
C48 C49 N50 117.5(12) . . ?
C48 C49 S25 123.4(12) . . ?
N50 C49 S25 119.0(13) . . ?
C51 N50 C49 109.3(14) . . ?
N50 C51 S27 115.8(13) . . ?
N50 C51 S28 120.7(15) . . ?
S27 C51 S28 123.2(11) . . ?
C53 C52 S28 98.6(12) . . ?
C53 C52 H52A 112.0 . . ?
S28 C52 H52A 112.0 . . ?
C53 C52 H52B 112.0 . . ?
S28 C52 H52B 112.0 . . ?
H52A C52 H52B 109.7 . . ?
O54 C53 C52 111.9(16) . . ?
O54 C53 H53A 109.2 . . ?
C52 C53 H53A 109.2 . . ?
O54 C53 H53B 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C53 O54 H54 109.5 . . ?
C81 P1 C91 107.8(5) . . ?
C81 P1 C71 108.4(5) . . ?
C91 P1 C71 111.6(5) . . ?
C81 P1 C61 113.8(5) . . ?
C91 P1 C61 108.7(5) . . ?
C71 P1 C61 106.5(5) . . ?
C66 C61 C62 121.3(10) . . ?
C66 C61 P1 117.9(9) . . ?
C62 C61 P1 120.2(9) . . ?
C61 C62 C63 118.1(12) . . ?
C61 C62 H62 120.9 . . ?
C63 C62 H62 120.9 . . ?
C64 C63 C62 121.1(13) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C63 C64 C65 120.3(12) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C66 120.7(13) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C61 C66 C65 118.3(13) . . ?
C61 C66 H66 120.8 . . ?
C65 C66 H66 120.8 . . ?
C72 C71 C76 119.9(10) . . ?
C72 C71 P1 119.2(8) . . ?
C76 C71 P1 120.9(8) . . ?
C71 C72 C73 119.8(10) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C74 C73 C72 119.4(11) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C75 C74 C73 120.9(12) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C76 120.3(11) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C75 C76 C71 119.6(10) . . ?
C75 C76 H76 120.2 . . ?
C71 C76 H76 120.2 . . ?
C86 C81 C82 119.6(10) . . ?
C86 C81 P1 120.5(7) . . ?
C82 C81 P1 119.8(8) . . ?
C83 C82 C81 119.0(10) . . ?
C83 C82 H82 120.5 . . ?
C81 C82 H82 120.5 . . ?
C84 C83 C82 121.0(10) . . ?
C84 C83 H83 119.5 . . ?
C82 C83 H83 119.5 . . ?
C83 C84 C85 120.1(10) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C84 C85 C86 120.1(11) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C85 C86 C81 120.0(10) . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C92 C91 C96 120.8(11) . . ?
C92 C91 P1 120.3(9) . . ?
C96 C91 P1 118.6(9) . . ?
C91 C92 C93 119.9(12) . . ?
C91 C92 H92 120.1 . . ?
C93 C92 H92 120.1 . . ?
C94 C93 C92 119.7(14) . . ?
C94 C93 H93 120.1 . . ?
C92 C93 H93 120.1 . . ?
C95 C94 C93 119.9(13) . . ?
C95 C94 H94 120.1 . . ?
C93 C94 H94 120.1 . . ?
C94 C95 C96 121.7(14) . . ?
C94 C95 H95 119.2 . . ?
C96 C95 H95 119.2 . . ?
C95 C96 C91 118.1(13) . . ?
C95 C96 H96 120.9 . . ?
C91 C96 H96 120.9 . . ?
C111 P2 C131 112.0(5) . . ?
C111 P2 C121 109.3(5) . . ?
C131 P2 C121 109.4(5) . . ?
C111 P2 C101 108.4(5) . . ?
C131 P2 C101 107.0(5) . . ?
C121 P2 C101 110.8(5) . . ?
C102 C101 C106 119.5(10) . . ?
C102 C101 P2 120.7(8) . . ?
C106 C101 P2 119.9(8) . . ?
C101 C102 C103 118.7(10) . . ?
C101 C102 H102 120.6 . . ?
C103 C102 H102 120.6 . . ?
C104 C103 C102 121.3(10) . . ?
C104 C103 H103 119.4 . . ?
C102 C103 H103 119.4 . . ?
C103 C104 C105 120.2(10) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
C104 C105 C106 120.0(10) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 120.3(10) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?
C112 C111 C116 120.1(10) . . ?
C112 C111 P2 121.3(8) . . ?
C116 C111 P2 118.4(9) . . ?
C113 C112 C111 119.6(10) . . ?
C113 C112 H112 120.2 . . ?
C111 C112 H112 120.2 . . ?
C112 C113 C114 120.2(11) . . ?
C112 C113 H113 119.9 . . ?
C114 C113 H113 119.9 . . ?
C113 C114 C115 120.2(11) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C116 C115 C114 120.7(12) . . ?
C116 C115 H115 119.6 . . ?
C114 C115 H115 119.6 . . ?
C115 C116 C111 119.2(11) . . ?
C115 C116 H116 120.4 . . ?
C111 C116 H116 120.4 . . ?
C126 C121 C122 118.1(10) . . ?
C126 C121 P2 123.3(8) . . ?
C122 C121 P2 118.5(9) . . ?
C123 C122 C121 119.4(12) . . ?
C123 C122 H122 120.3 . . ?
C121 C122 H122 120.3 . . ?
C124 C123 C122 120.4(12) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C123 C124 C125 121.3(12) . . ?
C123 C124 H124 119.4 . . ?
C125 C124 H124 119.4 . . ?
C126 C125 C124 118.2(13) . . ?
C126 C125 H125 120.9 . . ?
C124 C125 H125 120.9 . . ?
C121 C126 C125 122.5(12) . . ?
C121 C126 H126 118.7 . . ?
C125 C126 H126 118.7 . . ?
C136 C131 C132 119.1(10) . . ?
C136 C131 P2 119.8(8) . . ?
C132 C131 P2 121.1(9) . . ?
C131 C132 C133 119.3(11) . . ?
C131 C132 H132 120.3 . . ?
C133 C132 H132 120.3 . . ?
C134 C133 C132 120.1(11) . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C133 C134 C135 120.6(11) . . ?
C133 C134 H134 119.7 . . ?
C135 C134 H134 119.7 . . ?
C136 C135 C134 119.4(13) . . ?
C136 C135 H135 120.3 . . ?
C134 C135 H135 120.3 . . ?
C135 C136 C131 121.5(12) . . ?
C135 C136 H136 119.2 . . ?
C131 C136 H136 119.2 . . ?
C161 P3 C151 107.3(5) . . ?
C161 P3 C141 112.2(5) . . ?
C151 P3 C141 107.3(5) . . ?
C161 P3 C171 107.7(5) . . ?
C151 P3 C171 112.4(4) . . ?
C141 P3 C171 110.1(4) . . ?
C142 C141 C146 119.8(10) . . ?
C142 C141 P3 122.0(8) . . ?
C146 C141 P3 118.2(8) . . ?
C141 C142 C143 119.9(11) . . ?
C141 C142 H142 120.1 . . ?
C143 C142 H142 120.1 . . ?
C144 C143 C142 119.4(11) . . ?
C144 C143 H143 120.3 . . ?
C142 C143 H143 120.3 . . ?
C145 C144 C143 121.2(10) . . ?
C145 C144 H144 119.4 . . ?
C143 C144 H144 119.4 . . ?
C144 C145 C146 120.0(12) . . ?
C144 C145 H145 120.0 . . ?
C146 C145 H145 120.0 . . ?
C145 C146 C141 119.6(11) . . ?
C145 C146 H146 120.2 . . ?
C141 C146 H146 120.2 . . ?
C156 C151 C152 120.0(9) . . ?
C156 C151 P3 120.7(7) . . ?
C152 C151 P3 119.1(7) . . ?
C153 C152 C151 119.7(10) . . ?
C153 C152 H152 120.2 . . ?
C151 C152 H152 120.2 . . ?
C152 C153 C154 121.1(10) . . ?
C152 C153 H153 119.5 . . ?
C154 C153 H153 119.5 . . ?
C155 C154 C153 119.3(10) . . ?
C155 C154 H154 120.4 . . ?
C153 C154 H154 120.4 . . ?
C154 C155 C156 121.1(10) . . ?
C154 C155 H155 119.5 . . ?
C156 C155 H155 119.5 . . ?
C155 C156 C151 118.8(9) . . ?
C155 C156 H156 120.6 . . ?
C151 C156 H156 120.6 . . ?
C162 C161 C166 119.8(10) . . ?
C162 C161 P3 120.5(8) . . ?
C166 C161 P3 119.4(8) . . ?
C163 C162 C161 119.8(10) . . ?
C163 C162 H162 120.1 . . ?
C161 C162 H162 120.1 . . ?
C164 C163 C162 120.5(11) . . ?
C164 C163 H163 119.7 . . ?
C162 C163 H163 119.7 . . ?
C163 C164 C165 120.0(11) . . ?
C163 C164 H164 120.0 . . ?
C165 C164 H164 120.0 . . ?
C164 C165 C166 120.5(11) . . ?
C164 C165 H165 119.8 . . ?
C166 C165 H165 119.8 . . ?
C161 C166 C165 119.2(11) . . ?
C161 C166 H166 120.4 . . ?
C165 C166 H166 120.4 . . ?
C176 C171 C172 119.0(9) . . ?
C176 C171 P3 119.8(8) . . ?
C172 C171 P3 121.2(8) . . ?
C173 C172 C171 119.8(10) . . ?
C173 C172 H172 120.1 . . ?
C171 C172 H172 120.1 . . ?
C174 C173 C172 120.3(10) . . ?
C174 C173 H173 119.8 . . ?
C172 C173 H173 119.8 . . ?
C175 C174 C173 120.1(10) . . ?
C175 C174 H174 119.9 . . ?
C173 C174 H174 119.9 . . ?
C174 C175 C176 120.2(11) . . ?
C174 C175 H175 119.9 . . ?
C176 C175 H175 119.9 . . ?
C171 C176 C175 120.5(10) . . ?
C171 C176 H176 119.8 . . ?
C175 C176 H176 119.8 . . ?

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 S3 C1 C2 0.9(9) . . . . ?
C4 S3 C1 S2 -177.1(7) . . . . ?
Au1 S2 C1 C2 7.0(10) . . . . ?
Au1 S2 C1 S3 -175.3(6) . . . . ?
S3 C1 C2 N3 -1.7(12) . . . . ?
S2 C1 C2 N3 176.2(8) . . . . ?
S3 C1 C2 S1 179.1(6) . . . . ?
S2 C1 C2 S1 -3.0(15) . . . . ?
Au1 S1 C2 C1 -3.1(10) . . . . ?
Au1 S1 C2 N3 177.7(8) . . . . ?
C1 C2 N3 C4 1.7(14) . . . . ?
S1 C2 N3 C4 -179.1(9) . . . . ?
C2 N3 C4 S4 -179.8(10) . . . . ?
C2 N3 C4 S3 -0.9(13) . . . . ?
C5 S4 C4 N3 4.2(15) . . . . ?
C5 S4 C4 S3 -174.7(8) . . . . ?
C1 S3 C4 N3 0.0(10) . . . . ?
C1 S3 C4 S4 179.1(8) . . . . ?
C4 S4 C5 C6 125.2(12) . . . . ?
S4 C5 C6 O7 57.0(17) . . . . ?
C11 S7 C8 C9 -1.5(8) . . . . ?
C11 S7 C8 S6 176.4(7) . . . . ?
Au1 S6 C8 C9 -3.0(9) . . . . ?
Au1 S6 C8 S7 179.5(6) . . . . ?
S7 C8 C9 N10 1.5(11) . . . . ?
S6 C8 C9 N10 -176.2(7) . . . . ?
S7 C8 C9 S5 178.2(6) . . . . ?
S6 C8 C9 S5 0.4(14) . . . . ?
Au1 S5 C9 C8 2.5(9) . . . . ?
Au1 S5 C9 N10 179.1(7) . . . . ?
C8 C9 N10 C11 -0.6(13) . . . . ?
S5 C9 N10 C11 -177.5(8) . . . . ?
C9 N10 C11 S8 -178.6(8) . . . . ?
C9 N10 C11 S7 -0.6(11) . . . . ?
C12 S8 C11 N10 53.6(13) . . . . ?
C12B S8 C11 N10 -8.0(14) . . . . ?
C12 S8 C11 S7 -124.4(9) . . . . ?
C12B S8 C11 S7 174.1(10) . . . . ?
C8 S7 C11 N10 1.2(9) . . . . ?
C8 S7 C11 S8 179.4(7) . . . . ?
C11 S8 C12 C13 -117.1(19) . . . . ?
S8 C12 C13 O14 -67(3) . . . . ?
C11 S8 C12B C13B 84.8(18) . . . . ?
S8 C12B C13B O14B 87(4) . . . . ?
C24 S13 C21 C22 -0.1(8) . . . . ?
C24 S13 C21 S12 178.2(7) . . . . ?
Au2 S12 C21 C22 1.8(9) . . . . ?
Au2 S12 C21 S13 -176.3(6) . . . . ?
S13 C21 C22 N23 -0.3(11) . . . . ?
S12 C21 C22 N23 -178.6(7) . . . . ?
S13 C21 C22 S11 177.1(5) . . . . ?
S12 C21 C22 S11 -1.2(13) . . . . ?
Au2 S11 C22 C21 -0.2(9) . . . . ?
Au2 S11 C22 N23 177.2(7) . . . . ?
C21 C22 N23 C24 0.7(12) . . . . ?
S11 C22 N23 C24 -176.8(7) . . . . ?
C22 N23 C24 S13 -0.8(11) . . . . ?
C22 N23 C24 S14 175.3(7) . . . . ?
C21 S13 C24 N23 0.6(8) . . . . ?
C21 S13 C24 S14 -175.7(7) . . . . ?
C25 S14 C24 N23 105.2(11) . . . . ?
C25 S14 C24 S13 -78.9(9) . . . . ?
C24 S14 C25 C26 171.4(12) . . . . ?
S14 C25 C26 O27 -82.0(18) . . . . ?
C31 S17 C28 C29 0.0(8) . . . . ?
C31 S17 C28 S16 179.4(8) . . . . ?
Au2 S16 C28 C29 -2.2(10) . . . . ?
Au2 S16 C28 S17 178.5(6) . . . . ?
S17 C28 C29 N30 0.7(12) . . . . ?
S16 C28 C29 N30 -178.7(8) . . . . ?
S17 C28 C29 S15 -176.8(6) . . . . ?
S16 C28 C29 S15 3.8(14) . . . . ?
Au2 S15 C29 C28 -2.8(9) . . . . ?
Au2 S15 C29 N30 179.7(8) . . . . ?
C28 C29 N30 C31 -1.2(14) . . . . ?
S15 C29 N30 C31 176.4(8) . . . . ?
C29 N30 C31 S17 1.2(13) . . . . ?
C29 N30 C31 S18 -175.2(8) . . . . ?
C28 S17 C31 N30 -0.8(10) . . . . ?
C28 S17 C31 S18 175.8(7) . . . . ?
C32 S18 C31 N30 -82.5(12) . . . . ?
C32 S18 C31 S17 101.2(9) . . . . ?
C31 S18 C32 C33 -77.1(12) . . . . ?
S18 C32 C33 O34 -61.0(16) . . . . ?
C44 S23 C41 C42 0.5(9) . . . . ?
C44 S23 C41 S22 179.6(8) . . . . ?
Au3 S22 C41 C42 -2.0(10) . . . . ?
Au3 S22 C41 S23 179.0(6) . . . . ?
S23 C41 C42 N43 -0.4(12) . . . . ?
S22 C41 C42 N43 -179.5(8) . . . . ?
S23 C41 C42 S21 179.7(6) . . . . ?
S22 C41 C42 S21 0.6(14) . . . . ?
Au3 S21 C42 C41 1.3(10) . . . . ?
Au3 S21 C42 N43 -178.7(8) . . . . ?
C41 C42 N43 C44 -0.1(14) . . . . ?
S21 C42 N43 C44 179.9(9) . . . . ?
C42 N43 C44 S23 0.5(13) . . . . ?
C42 N43 C44 S24 -174.3(9) . . . . ?
C41 S23 C44 N43 -0.6(10) . . . . ?
C41 S23 C44 S24 174.5(9) . . . . ?
C45 S24 C44 N43 -79.9(14) . . . . ?
C45 S24 C44 S23 105.6(11) . . . . ?
C44 S24 C45 C46 75.8(13) . . . . ?
S24 C45 C46 O47 58.8(17) . . . . ?
C51 S27 C48 C49 -0.2(10) . . . . ?
C51 S27 C48 S26 176.2(8) . . . . ?
Au3 S26 C48 C49 1.1(12) . . . . ?
Au3 S26 C48 S27 -174.6(6) . . . . ?
S27 C48 C49 N50 -1.8(14) . . . . ?
S26 C48 C49 N50 -178.0(9) . . . . ?
S27 C48 C49 S25 176.9(7) . . . . ?
S26 C48 C49 S25 0.6(17) . . . . ?
Au3 S25 C49 C48 -2.0(12) . . . . ?
Au3 S25 C49 N50 176.6(9) . . . . ?
C48 C49 N50 C51 3.6(18) . . . . ?
S25 C49 N50 C51 -175.1(11) . . . . ?
C49 N50 C51 S27 -3.6(17) . . . . ?
C49 N50 C51 S28 170.5(10) . . . . ?
C48 S27 C51 N50 2.5(13) . . . . ?
C48 S27 C51 S28 -171.5(10) . . . . ?
C52 S28 C51 N50 135.9(14) . . . . ?
C52 S28 C51 S27 -50.4(11) . . . . ?
C51 S28 C52 C53 -145.2(12) . . . . ?
S28 C52 C53 O54 87.2(15) . . . . ?
C81 P1 C61 C66 -161.1(9) . . . . ?
C91 P1 C61 C66 -40.9(10) . . . . ?
C71 P1 C61 C66 79.5(10) . . . . ?
C81 P1 C61 C62 27.1(10) . . . . ?
C91 P1 C61 C62 147.3(9) . . . . ?
C71 P1 C61 C62 -92.2(9) . . . . ?
C66 C61 C62 C63 -0.7(17) . . . . ?
P1 C61 C62 C63 170.8(9) . . . . ?
C61 C62 C63 C64 -1.8(18) . . . . ?
C62 C63 C64 C65 3.3(19) . . . . ?
C63 C64 C65 C66 -2(2) . . . . ?
C62 C61 C66 C65 1.5(17) . . . . ?
P1 C61 C66 C65 -170.1(9) . . . . ?
C64 C65 C66 C61 0.0(19) . . . . ?
C81 P1 C71 C72 36.4(11) . . . . ?
C91 P1 C71 C72 -82.3(11) . . . . ?
C61 P1 C71 C72 159.2(10) . . . . ?
C81 P1 C71 C76 -142.0(10) . . . . ?
C91 P1 C71 C76 99.4(10) . . . . ?
C61 P1 C71 C76 -19.1(11) . . . . ?
C76 C71 C72 C73 -1(2) . . . . ?
P1 C71 C72 C73 -179.1(11) . . . . ?
C71 C72 C73 C74 1(2) . . . . ?
C72 C73 C74 C75 1(2) . . . . ?
C73 C74 C75 C76 -2(2) . . . . ?
C74 C75 C76 C71 2(2) . . . . ?
C72 C71 C76 C75 -0.6(18) . . . . ?
P1 C71 C76 C75 177.7(10) . . . . ?
C91 P1 C81 C86 178.5(9) . . . . ?
C71 P1 C81 C86 57.5(10) . . . . ?
C61 P1 C81 C86 -60.8(10) . . . . ?
C91 P1 C81 C82 2.3(10) . . . . ?
C71 P1 C81 C82 -118.7(9) . . . . ?
C61 P1 C81 C82 123.0(9) . . . . ?
C86 C81 C82 C83 1.2(16) . . . . ?
P1 C81 C82 C83 177.4(8) . . . . ?
C81 C82 C83 C84 0.7(17) . . . . ?
C82 C83 C84 C85 -1.4(18) . . . . ?
C83 C84 C85 C86 0.1(18) . . . . ?
C84 C85 C86 C81 1.9(18) . . . . ?
C82 C81 C86 C85 -2.5(17) . . . . ?
P1 C81 C86 C85 -178.7(9) . . . . ?
C81 P1 C91 C92 -92.3(9) . . . . ?
C71 P1 C91 C92 26.6(10) . . . . ?
C61 P1 C91 C92 143.8(9) . . . . ?
C81 P1 C91 C96 80.7(9) . . . . ?
C71 P1 C91 C96 -160.3(8) . . . . ?
C61 P1 C91 C96 -43.1(10) . . . . ?
C96 C91 C92 C93 0.4(16) . . . . ?
P1 C91 C92 C93 173.3(9) . . . . ?
C91 C92 C93 C94 -0.6(18) . . . . ?
C92 C93 C94 C95 1(2) . . . . ?
C93 C94 C95 C96 -1(2) . . . . ?
C94 C95 C96 C91 0.4(19) . . . . ?
C92 C91 C96 C95 -0.3(17) . . . . ?
P1 C91 C96 C95 -173.4(9) . . . . ?
C111 P2 C101 C102 3.8(10) . . . . ?
C131 P2 C101 C102 124.7(8) . . . . ?
C121 P2 C101 C102 -116.1(8) . . . . ?
C111 P2 C101 C106 -175.4(8) . . . . ?
C131 P2 C101 C106 -54.5(9) . . . . ?
C121 P2 C101 C106 64.7(9) . . . . ?
C106 C101 C102 C103 -0.4(15) . . . . ?
P2 C101 C102 C103 -179.6(8) . . . . ?
C101 C102 C103 C104 -1.3(16) . . . . ?
C102 C103 C104 C105 1.7(17) . . . . ?
C103 C104 C105 C106 -0.3(17) . . . . ?
C104 C105 C106 C101 -1.4(16) . . . . ?
C102 C101 C106 C105 1.8(15) . . . . ?
P2 C101 C106 C105 -179.1(8) . . . . ?
C131 P2 C111 C112 -19.6(10) . . . . ?
C121 P2 C111 C112 -141.0(8) . . . . ?
C101 P2 C111 C112 98.1(9) . . . . ?
C131 P2 C111 C116 165.7(8) . . . . ?
C121 P2 C111 C116 44.3(10) . . . . ?
C101 P2 C111 C116 -76.6(9) . . . . ?
C116 C111 C112 C113 0.4(15) . . . . ?
P2 C111 C112 C113 -174.2(8) . . . . ?
C111 C112 C113 C114 1.2(16) . . . . ?
C112 C113 C114 C115 -1.9(16) . . . . ?
C113 C114 C115 C116 1.0(18) . . . . ?
C114 C115 C116 C111 0.5(17) . . . . ?
C112 C111 C116 C115 -1.2(16) . . . . ?
P2 C111 C116 C115 173.6(9) . . . . ?
C111 P2 C121 C126 -137.5(9) . . . . ?
C131 P2 C121 C126 99.6(10) . . . . ?
C101 P2 C121 C126 -18.2(11) . . . . ?
C111 P2 C121 C122 46.9(10) . . . . ?
C131 P2 C121 C122 -76.0(10) . . . . ?
C101 P2 C121 C122 166.2(8) . . . . ?
C126 C121 C122 C123 -2.6(17) . . . . ?
P2 C121 C122 C123 173.2(9) . . . . ?
C121 C122 C123 C124 1.4(19) . . . . ?
C122 C123 C124 C125 1(2) . . . . ?
C123 C124 C125 C126 -2(2) . . . . ?
C122 C121 C126 C125 1.2(17) . . . . ?
P2 C121 C126 C125 -174.4(9) . . . . ?
C124 C125 C126 C121 1.3(18) . . . . ?
C111 P2 C131 C136 77.1(11) . . . . ?
C121 P2 C131 C136 -161.6(10) . . . . ?
C101 P2 C131 C136 -41.5(11) . . . . ?
C111 P2 C131 C132 -103.2(10) . . . . ?
C121 P2 C131 C132 18.1(11) . . . . ?
C101 P2 C131 C132 138.2(9) . . . . ?
C136 C131 C132 C133 0.9(18) . . . . ?
P2 C131 C132 C133 -178.8(9) . . . . ?
C131 C132 C133 C134 -0.9(19) . . . . ?
C132 C133 C134 C135 0(2) . . . . ?
C133 C134 C135 C136 0(2) . . . . ?
C134 C135 C136 C131 0(2) . . . . ?
C132 C131 C136 C135 -0.2(19) . . . . ?
P2 C131 C136 C135 179.5(11) . . . . ?
C161 P3 C141 C142 -19.5(10) . . . . ?
C151 P3 C141 C142 -137.1(8) . . . . ?
C171 P3 C141 C142 100.4(9) . . . . ?
C161 P3 C141 C146 162.7(8) . . . . ?
C151 P3 C141 C146 45.1(9) . . . . ?
C171 P3 C141 C146 -77.4(9) . . . . ?
C146 C141 C142 C143 -0.7(15) . . . . ?
P3 C141 C142 C143 -178.5(8) . . . . ?
C141 C142 C143 C144 2.6(16) . . . . ?
C142 C143 C144 C145 -2.8(18) . . . . ?
C143 C144 C145 C146 1.0(19) . . . . ?
C144 C145 C146 C141 1.0(18) . . . . ?
C142 C141 C146 C145 -1.1(16) . . . . ?
P3 C141 C146 C145 176.8(9) . . . . ?
C161 P3 C151 C156 94.6(9) . . . . ?
C141 P3 C151 C156 -144.6(8) . . . . ?
C171 P3 C151 C156 -23.5(10) . . . . ?
C161 P3 C151 C152 -81.1(9) . . . . ?
C141 P3 C151 C152 39.6(9) . . . . ?
C171 P3 C151 C152 160.8(8) . . . . ?
C156 C151 C152 C153 -2.1(15) . . . . ?
P3 C151 C152 C153 173.7(8) . . . . ?
C151 C152 C153 C154 0.7(17) . . . . ?
C152 C153 C154 C155 1.6(17) . . . . ?
C153 C154 C155 C156 -2.6(16) . . . . ?
C154 C155 C156 C151 1.2(15) . . . . ?
C152 C151 C156 C155 1.2(15) . . . . ?
P3 C151 C156 C155 -174.5(8) . . . . ?
C151 P3 C161 C162 -4.1(10) . . . . ?
C141 P3 C161 C162 -121.7(9) . . . . ?
C171 P3 C161 C162 117.1(9) . . . . ?
C151 P3 C161 C166 -179.3(9) . . . . ?
C141 P3 C161 C166 63.2(10) . . . . ?
C171 P3 C161 C166 -58.1(10) . . . . ?
C166 C161 C162 C163 -1.2(17) . . . . ?
P3 C161 C162 C163 -176.4(9) . . . . ?
C161 C162 C163 C164 0.0(19) . . . . ?
C162 C163 C164 C165 -1(2) . . . . ?
C163 C164 C165 C166 3(2) . . . . ?
C162 C161 C166 C165 3.1(17) . . . . ?
P3 C161 C166 C165 178.4(10) . . . . ?
C164 C165 C166 C161 -4(2) . . . . ?
C161 P3 C171 C176 -32.6(10) . . . . ?
C151 P3 C171 C176 85.2(9) . . . . ?
C141 P3 C171 C176 -155.2(8) . . . . ?
C161 P3 C171 C172 147.3(9) . . . . ?
C151 P3 C171 C172 -94.8(9) . . . . ?
C141 P3 C171 C172 24.7(10) . . . . ?
C176 C171 C172 C173 1.1(16) . . . . ?
P3 C171 C172 C173 -178.9(8) . . . . ?
C171 C172 C173 C174 0.1(17) . . . . ?
C172 C173 C174 C175 -1.3(17) . . . . ?
C173 C174 C175 C176 1.3(18) . . . . ?
C172 C171 C176 C175 -1.1(16) . . . . ?
P3 C171 C176 C175 178.9(9) . . . . ?
C174 C175 C176 C171 -0.1(18) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


